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 ============================================================================== * NAPHTHALIN * * * 18 19 0 0 0 0 0 0 0 0 0 0 * 1.2351 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * 2.4480 0.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * 2.4433 -0.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * 1.2254 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * -1.2351 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * -2.4480 -0.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * -2.4433 0.7113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * -1.2254 1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * 0.0025 0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * -0.0025 -0.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 * 1.2618 2.4284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 * 3.3350 1.2018 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 * 3.3267 -1.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 * 1.2449 -2.4371 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 * -1.2618 -2.4284 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 * -3.3350 -1.2020 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 * -3.3267 1.2251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 * -1.2449 2.4371 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 * 3 4 2 0 0 0 0 * 5 6 2 0 0 0 0 * 6 7 1 0 0 0 0 * 7 8 2 0 0 0 0 * 8 9 1 0 0 0 0 * 9 10 2 0 0 0 0 * 10 5 1 0 0 0 0 * 10 4 1 0 0 0 0 * 9 1 1 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 8 . 1 . . Y 7 9 2 . . . . . . . . . . . . . . . . . . X . . . . . . . . . . . 6 10 3 . . . 5 . 4 ------------------------------------------------------------------------------ NAPHTHALIN ------------------------------------------------------------------------------ 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 1.23510 1.40500 0.00000 C pi1 1. 11.42000 0.58000 0.00000 2 6 2.44800 0.69420 0.00000 C pi1 1. 11.42000 0.58000 0.00000 3 6 2.44330 -0.71130 0.00000 C pi1 1. 11.42000 0.58000 0.00000 4 6 1.22540 -1.41360 0.00000 C pi1 1. 11.42000 0.58000 0.00000 5 6 -1.23510 -1.40500 0.00000 C pi1 1. 11.42000 0.58000 0.00000 6 6 -2.44800 -0.69420 0.00000 C pi1 1. 11.42000 0.58000 0.00000 7 6 -2.44330 0.71130 0.00000 C pi1 1. 11.42000 0.58000 0.00000 8 6 -1.22540 1.41360 0.00000 C pi1 1. 11.42000 0.58000 0.00000 9 6 0.00250 0.71340 0.00000 C pi1 1. 11.42000 0.58000 0.00000 10 6 -0.00250 -0.71340 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 - 4 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 5 - 10 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 1.4058 0.0000 3 2.4369 1.4055 0.0000 4 2.8186 2.4367 1.4059 0.0000 5 3.7414 4.2393 3.7432 2.4605 0.0000 6 4.2393 5.0891 4.8913 3.7432 1.4058 0.0000 7 3.7432 4.8913 5.0895 4.2396 2.4369 1.4055 0.0000 8 2.4605 3.7432 4.2396 3.7416 2.8186 2.4367 1.4059 0.0000 9 1.4134 2.4456 2.8262 2.4535 2.4534 2.8260 2.4458 1.4135 10 2.4534 2.8260 2.4458 1.4135 1.4134 2.4456 2.8262 2.4535 9 10 9 0.0000 10 1.4268 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 1.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 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 0.0000 1.0000 1.0000 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 2.3028 1.6180 1.3028 1.0000 0.6180 -0.6180 -1.0000 -1.3028 1 0.3006 -0.2629 0.3996 0.0000 -0.4253 0.4253 0.0000 0.3996 2 0.2307 -0.4253 0.1735 -0.4082 -0.2629 -0.2629 -0.4082 -0.1735 3 0.2307 -0.4253 -0.1735 -0.4082 0.2629 -0.2629 0.4082 -0.1735 4 0.3006 -0.2629 -0.3996 0.0000 0.4253 0.4253 0.0000 0.3996 5 0.3006 0.2629 -0.3996 0.0000 -0.4253 -0.4253 0.0000 0.3996 6 0.2307 0.4253 -0.1735 -0.4082 -0.2629 0.2629 0.4082 -0.1735 7 0.2307 0.4253 0.1735 -0.4082 0.2629 0.2629 -0.4082 -0.1735 8 0.3006 0.2629 0.3996 0.0000 0.4253 -0.4253 0.0000 0.3996 9 0.4614 0.0000 0.3470 0.4082 0.0000 0.0000 0.4082 -0.3470 10 0.4614 0.0000 -0.3470 0.4082 0.0000 0.0000 -0.4082 -0.3470 9 10 -1.6180 -2.3028 1 -0.2629 -0.3006 2 0.4253 0.2307 3 -0.4253 -0.2307 4 0.2629 0.3006 5 -0.2629 0.3006 6 0.4253 -0.2307 7 -0.4253 0.2307 8 0.2629 -0.3006 9 0.0000 0.4614 10 0.0000 -0.4614 Hueckel pi-Energie 13.6832 Dichte-Matrix (Elektronendichten und Bindungsordnungen) 1 2 3 4 5 6 7 8 1 1.0000 2 0.7246 1.0000 3 0.0000 0.6032 1.0000 4 -0.3623 0.0000 0.7246 1.0000 5 0.0849 0.0000 -0.1699 0.0000 1.0000 6 0.0000 0.1560 0.0000 -0.1699 0.7246 1.0000 7 -0.1699 0.0000 0.1560 0.0000 0.0000 0.6032 1.0000 8 0.0000 -0.1699 0.0000 0.0849 -0.3623 0.0000 0.7246 1.0000 9 0.5547 0.0000 -0.2409 0.0000 0.0000 -0.2409 0.0000 0.5547 10 0.0000 -0.2409 0.0000 0.5547 0.5547 0.0000 -0.2409 0.0000 9 10 9 1.0000 10 0.5182 1.0000 NAPHTHALIN ENDE WFHMO Version 2011.11.29