W W FFFFFF H H M M OOOO W W F H H MM MM O O W W F H H M M M M O O W W W FFF HHHHHH M M M O O W W W F H H M M O O W W W F H H M M O O WW WW F H H M M OOOO Version 2011.11.29 ------------------------------------------------------------------------------ HMO und Pi-SCF-CI-Berechnungen fuer Singulett-Zustaende. Entwickelt aus dem PPP-CSVCH-Programm von E.Pfeil, A.Mehlhorn und J.Fabian, TU Dresden. ------------------------------------------------------------------------------ Referenzzitat: Programm WFPPP, PPP-Pi-SCF-Singulett-CI, Version 2011.11.29 Juergen Fabian, Technische Universitaet Dresden und Hans-Ulrich Wagner, Ludwig-Maximilians-Universitaet Muenchen. ------------------------------------------------------------------------------ FORTRAN-Versionen: DOS/Lahey, SGI, IBM, Linux Maximaldimensionierung: Anzahl Atomzentren ND2 = 200 Besetzte CI-MOs U = 15 Unbesetzte CI-MOs V = 15 Configurationen ND3 = 226 Kuroda Vector NKU = 15 ------------------------------------------------------------------------------ * = Ausgabe der Eingabezeilen = Eingabe-Datei ============================================================================== * AZULEN * * * 18 19 0 0 0 0 0 0 0 0 0 0 * -1.7895 -1.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * -2.6109 -0.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * -1.7896 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * 0.6300 1.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * 1.9942 1.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * 2.5999 -0.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * 1.9945 -1.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * 0.6305 -1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * -0.4550 -0.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * -0.4550 0.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * -2.1185 -2.1293 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 * -3.6340 -0.0427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 * -2.1185 2.0437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 * 0.4053 2.5435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 * 2.6349 2.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 * 3.6251 -0.0421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 * 2.6353 -2.1064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 * 0.4065 -2.6288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 * 1 2 2 0 0 0 0 * 2 3 1 0 0 0 0 * 4 5 2 0 0 0 0 * 5 6 1 0 0 0 0 * 6 7 2 0 0 0 0 * 7 8 1 0 0 0 0 * 8 9 2 0 0 0 0 * 9 10 1 0 0 0 0 * 10 4 1 0 0 0 0 * 9 1 1 0 0 0 0 * 10 3 2 0 0 0 0 * 1 11 1 0 0 0 0 * 2 12 1 0 0 0 0 * 3 13 1 0 0 0 0 * 4 14 1 0 0 0 0 * 5 15 1 0 0 0 0 * 6 16 1 0 0 0 0 * 7 17 1 0 0 0 0 * 8 18 1 0 0 0 0 * Keine weitere Zeile gefunden. ============================================================================== Ende der Eingabezeilen. ------------------------------------------------------------------------------ Summenformel fuer das Gesamtsystem H 8 C 10 ------------------------------------------------------------------------------ ---- Selektion der Pi-Atome 10 Pi-Atome gefunden 11 Pi-Bindungen gefunden 0 Gesamt-Ladung eingegeben 10 Pi-Elektronen berechnet ------------------------------------------------------------------------------ Projektion des gefundenen pi-Systems ACHTUNG! Die Achsen koennen vertauscht sein! Projektion auf die X - Y Ebene Skalierungsfaktor 1.00, 1 Angstrom = 2.50 cm . 4 . . 5 3 . Y 10 . . . . 2 . . . . . . . . . . . . . . . X . . . . . . . . 6 . . . 9 . . . 1 . . 7 . 8 ------------------------------------------------------------------------------ AZULEN ------------------------------------------------------------------------------ Start HMO-Programm WFHMO Version 2011.11.29 PA = 1 Quantenchemische Berechnung nach dem HMO-Verfahren Atomparameter Nr. KLZ X Y Z At Typ El. IP(eV) EA(eV) HMO-alfa 1 6 -1.78950 -1.16060 0.00000 C pi1 1. 11.42000 0.58000 0.00000 2 6 -2.61090 -0.04280 0.00000 C pi1 1. 11.42000 0.58000 0.00000 3 6 -1.78960 1.07500 0.00000 C pi1 1. 11.42000 0.58000 0.00000 4 6 0.63000 1.54470 0.00000 C pi1 1. 11.42000 0.58000 0.00000 5 6 1.99420 1.22300 0.00000 C pi1 1. 11.42000 0.58000 0.00000 6 6 2.59990 -0.04210 0.00000 C pi1 1. 11.42000 0.58000 0.00000 7 6 1.99450 -1.30750 0.00000 C pi1 1. 11.42000 0.58000 0.00000 8 6 0.63050 -1.62980 0.00000 C pi1 1. 11.42000 0.58000 0.00000 9 6 -0.45500 -0.74260 0.00000 C pi1 1. 11.42000 0.58000 0.00000 10 6 -0.45500 0.65710 0.00000 C pi1 1. 11.42000 0.58000 0.00000 Gefundene Bindungen mu-nu und Bindungsparameter mu - nu --- Bindung --- DistTyp BetaSCF Gamma HMO-beta 1 - 2 C pi1 - C pi1 1.40000 2.31800 10.84000 1.00000 1 - 9 C pi1 - C pi1 1.40000 2.31800 10.84000 1.00000 2 - 3 C pi1 - C pi1 1.40000 2.31800 10.84000 1.00000 3 - 10 C pi1 - C pi1 1.40000 2.31800 10.84000 1.00000 4 - 5 C pi1 - C pi1 1.40000 2.31800 10.84000 1.00000 4 - 10 C pi1 - C pi1 1.40000 2.31800 10.84000 1.00000 5 - 6 C pi1 - C pi1 1.40000 2.31800 10.84000 1.00000 6 - 7 C pi1 - C pi1 1.40000 2.31800 10.84000 1.00000 7 - 8 C pi1 - C pi1 1.40000 2.31800 10.84000 1.00000 8 - 9 C pi1 - C pi1 1.40000 2.31800 10.84000 1.00000 9 - 10 C pi1 - C pi1 1.40000 2.31800 10.84000 1.00000 Abstandsmatrix R aus xyz-Koordinaten 1 2 3 4 5 6 7 8 1 0.0000 2 1.3871 0.0000 3 2.2356 1.3871 0.0000 4 3.6294 3.6088 2.4648 0.0000 5 4.4719 4.7759 3.7867 1.4016 0.0000 6 4.5297 5.2108 4.5294 2.5295 1.4026 0.0000 7 3.7869 4.7759 4.4717 3.1618 2.5305 1.4028 0.0000 8 2.4651 3.6091 3.6294 3.1745 3.1620 2.5297 1.4016 0.0000 9 1.3984 2.2666 2.2550 2.5316 3.1404 3.1342 2.5138 1.4019 10 2.2550 2.2667 1.3985 1.4018 2.5137 3.1339 3.1400 2.5314 9 10 9 0.0000 10 1.3997 0.0000 Hueckelmatrix 1 2 3 4 5 6 7 8 1 0.0000 2 1.0000 0.0000 3 0.0000 1.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 1.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 7 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 9 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 10 0.0000 0.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 9 10 9 0.0000 10 1.0000 0.0000 Hueckel-Eigenwerte und Hueckel-Eigenvektoren HOMO = 5 LUMO = 6 1 2 3 4 5 6 7 8 2.3103 1.6516 1.3557 0.8870 0.4773 -0.4004 -0.7376 -1.5792 1 0.3233 -0.2678 0.2207 -0.2585 -0.5428 -0.0632 0.2992 -0.4364 2 0.2799 -0.3243 0.0000 -0.5829 0.0000 0.3157 0.0000 0.5527 3 0.3233 -0.2678 -0.2207 -0.2585 0.5428 -0.0632 -0.2992 -0.4364 4 0.2886 0.1909 -0.4841 0.2186 -0.1601 0.4699 0.3571 0.0844 5 0.1998 0.4333 -0.3571 -0.1598 -0.3355 0.1023 -0.4841 -0.2697 6 0.1730 0.5247 0.0000 -0.3603 0.0000 -0.5109 0.0000 0.3416 7 0.1998 0.4333 0.3571 -0.1598 0.3355 0.1023 0.4841 -0.2697 8 0.2886 0.1909 0.4841 0.2186 0.1601 0.4699 -0.3571 0.0844 9 0.4670 -0.1180 0.2992 0.3536 -0.2591 -0.2904 -0.2207 0.1365 10 0.4670 -0.1180 -0.2992 0.3536 0.2591 -0.2904 0.2207 0.1365 9 10 -1.8692 -2.0953 1 -0.2500 0.2591 2 0.2675 0.0000 3 -0.2500 -0.2591 4 -0.3233 -0.3355 5 0.4045 0.1601 6 -0.4328 0.0000 7 0.4045 -0.1601 8 -0.3233 0.3355 9 0.1998 -0.5428 10 0.1998 0.5428 Hueckel pi-Energie 13.3635 Dichte-Matrix (Elektronendichten und Bindungsordnungen) 1 2 3 4 5 6 7 8 1 1.1729 2 0.6560 1.0466 3 -0.2006 0.6560 1.1729 4 -0.0684 -0.2170 0.0112 0.8549 5 0.1864 0.0171 -0.2269 0.6640 0.9864 6 0.0171 0.1766 0.0171 0.1427 0.6389 0.8700 7 -0.2269 0.0171 0.1864 -0.2422 0.0262 0.6389 0.9864 8 0.0112 -0.2170 -0.0684 -0.1849 -0.2422 0.1427 0.6640 0.8549 9 0.5956 -0.0744 -0.2310 0.1725 -0.0684 -0.2170 0.0112 0.5858 10 -0.2310 -0.0744 0.5956 0.5858 0.0112 -0.2170 -0.0684 0.1725 9 10 9 1.0274 10 0.4009 1.0274 AZULEN ENDE WFHMO Version 2011.11.29