From owner-chemistry@ccl.net Sun Sep 14 05:34:00 2008 From: "mr shabbir shabbir===nenu.edu.cn" To: CCL Subject: CCL: NBOGen Message-Id: <-37746-080914053244-10818-XYVgB2RjeYZeuKEuwYdl4g,server.ccl.net> X-Original-From: "mr shabbir" Date: Sun, 14 Sep 2008 05:32:38 -0400 Sent to CCL by: "mr shabbir" [shabbir- -nenu.edu.cn] Hi CCL users I am trying to run FILE.47 in GenNBO for an open shell system with following input created by ORCA but after some time it terminates with following error message NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 26.73548 7.26452 11 10 0 13 13 21 0.20 2(2) 0.90 26.73548 7.26452 11 10 0 13 13 21 0.20 3(1) 0.80 28.52717 5.47283 11 16 0 7 7 15 0.15 4(2) 0.80 28.52717 5.47283 11 16 0 7 7 15 0.15 5(1) 0.70 30.27202 3.72798 11 23 0 0 4 4 0.13 6(2) 0.70 30.27202 3.72798 11 23 0 0 4 4 0.13 ----------------------------------------------------------------------------- Strongly delocalized structure accepted --- Apparent excited state configuration --- The following "inverted" NBO labels reflect the actual hybrid overlap: NBO 201 has been relabelled BD NBO 202 has been relabelled BD NBO 209 has been relabelled BD NBO 211 has been relabelled BD Unable to label the NBOs properly: 38 unstarred orbitals 34 occupied orbitals Unable to label NBOs properly. ******************************************************************** My input FILE.47 is like this $NBO FILE=orcaDecaLiNBO NPA NBO AONBO=W77 $END $GENNBO natoms 25 nbas 226 bodm upper bohr open $END $COORD *** NBO job generated by orca_scf 5 5 -1.642998 -0.000009 -2.416773 5 5 -0.000006 2.808265 -1.492523 5 5 1.642998 -0.000009 -2.416775 5 5 0.000006 -2.808279 -1.492542 5 5 -2.762789 1.736316 0.201834 5 5 2.762785 1.736316 0.201834 5 5 2.762793 -1.736326 0.201844 5 5 -2.762791 -1.736326 0.201844 1 1 -2.971696 0.000002 -4.230879 1 1 0.000011 4.620110 -2.819290 1 1 2.971696 0.000011 -4.230881 1 1 -0.000011 -4.620123 -2.819307 1 1 -4.688244 2.887872 0.269072 1 1 4.688239 2.887874 0.269071 1 1 4.688242 -2.887893 0.269027 1 1 -4.688239 -2.887895 0.269025 5 5 0.000000 -3.383441 1.763468 5 5 -0.000000 3.383436 1.763498 1 1 -0.000000 -5.503773 2.503284 1 1 1.861356 -2.124345 2.728702 1 1 -1.861356 -2.124349 2.728702 1 1 -1.861354 2.124385 2.728744 1 1 1.861354 2.124387 2.728746 1 1 0.000004 5.503803 2.503212 3 3 -0.000002 -0.000009 4.899616 $END.. .so on.. Thanks for help... Mr.Shabbir