$molecule 0 1 C 0.08019940 0.00218766 6.94120425 C 0.14226504 0.00705625 8.34008844 C 0.18792640 -1.17080638 9.07179209 C 0.15187943 -2.41719423 8.37539133 C 0.08871944 -2.41712475 6.95471555 C 0.06220358 -1.18844449 6.24982268 C 0.03357677 -1.17174218 4.76974119 N 0.02193732 -2.41699029 4.15967319 C 0.03210806 -3.66232024 4.76965125 C 0.06122097 -3.64575655 6.24975915 C 0.07845859 -4.83640222 6.94111956 C 0.14101744 -4.84163436 8.33998815 C 0.18772545 -3.66373189 9.07156601 C 0.28259277 -3.66382703 10.54291921 C 0.32649859 -2.41741334 11.23742728 C 0.28178563 -1.17087680 10.54321639 C 0.34353566 0.00646797 11.27315701 C 0.44382131 0.00204757 12.67027620 C 0.48580410 -1.18896822 13.35869200 C 0.42957488 -2.41753422 12.65530545 C 0.48737944 -3.64625522 13.35827853 C 0.44681317 -4.83715152 12.66957460 C 0.34605164 -4.84131894 11.27248501 H 0.32937195 -5.80454080 10.76697579 H 0.50078082 -5.77077301 13.23008547 C 0.60730436 -3.66273813 14.83557977 N 0.63837656 -2.41782122 15.44481422 C 0.60540843 -1.17272401 14.83603785 O 0.68009170 -0.15618685 15.49794635 H 0.73167711 -2.41792807 16.45512501 O 0.68377993 -4.67938835 15.49710993 H 0.49637842 0.93558744 13.23105421 H 0.32573516 0.96981688 10.76793886 H 0.16272650 -5.80440249 8.84632959 H 0.05169882 -5.77009731 6.37852815 O 0.02615317 -4.67874599 4.10154920 H 0.00354128 -2.41696114 3.14508379 O 0.02928999 -0.15524938 4.10172357 H 0.16448831 0.96977567 8.84648583 H 0.05436008 0.93597657 6.37870709 C 3.55132984 0.00017192 1.06500743 C 3.65228182 0.00417805 2.46208636 C 3.71673940 -1.17311148 3.19186009 C 3.67349782 -2.41946651 2.49725136 C 3.57042142 -2.41944066 1.07934755 C 3.51164841 -1.19077736 0.37634282 C 3.39157351 -1.17441397 -1.10094947 N 3.36164211 -2.41938303 -1.71011581 C 3.39577471 -3.66443923 -1.10131819 C 3.51519790 -3.64810511 0.37605040 C 3.55805259 -4.83904792 1.06450884 C 3.65812131 -4.84329740 2.46165549 C 3.71886859 -3.66590346 3.19159749 C 3.81233298 -3.66604815 4.66304431 C 3.84811516 -2.41955324 5.35930914 C 3.81201825 -1.17300927 4.66318863 C 3.85884001 0.00490680 5.39474075 C 3.92158038 -0.00035179 6.79359428 C 3.93881198 -1.19100229 7.48497437 C 3.91126307 -2.41959004 6.77995308 C 3.93772639 -3.64826670 7.48483310 C 3.91973490 -4.83888975 6.79343311 C 3.85786956 -4.84405883 5.39454328 H 3.83568647 -5.80680488 4.88817288 H 3.94546764 -5.77263471 7.35600296 C 3.96624454 -3.66495717 8.96491542 N 3.97803254 -2.41972754 9.57504361 C 3.96802465 -1.17439377 8.96506820 O 3.97418313 -0.15795119 9.63314236 H 3.99642943 -2.41979361 10.58963289 O 3.97032645 -4.68147128 9.63289902 H 3.94844668 0.93335171 7.35616408 H 3.83710002 0.96768909 4.88843442 H 3.67660843 -5.80659806 2.96694732 H 3.50632421 -5.77264717 0.50375676 O 3.32219447 -4.68103416 -1.76325470 H 3.26836623 -2.41941565 -2.72042645 O 3.31405047 -0.15785709 -1.76251131 H 3.66825826 0.96739895 2.96758372 H 3.49655257 0.93378459 0.50454994 $end $rem METHOD lrc-wpbeh omega 130 #n/1000 BASIS 6-31g* CIS_N_ROOTS 24 CIS_SINGLETS true CIS_TRIPLETS false ER_CIS_NUMSTATE 24 LOC_CIS_OV_SEPARATE false CIS_CONVERGENCE 6 MAX_CIS_CYCLES 1000 MAX_CIS_SUBSPACE 240 print_orbitals 10 molden_format true make_cube_files true plots true $end $localized_diabatization On the next line, list which excited adiabatic states we want to mix. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 $end $plots grid_range (-9,9) (-9,9) (-9,9) grid_points 90 90 90 attachment_detachment_density 1-24 $end