#created by Jmol Version 12.1.16 2010-10-12 07:49 on Sat Oct 23 20:02:10 BST 2010 MO calculation type: 6-31G(d) (6D, 7F) mo fill noMesh noDots frontOnly frontlit yourmolecule.log Model 1.1 MO 32/210 Energy = -0.44329 Symmetry = O -}J1+ (m*l+j,j,k+k*m)n~%0 }g, %o)l*l+j,j,k+k*m(}=P 'm*k,i.h.h/g/g/g.i-i,k*m(}3) 'm*k,j-h.h/g/g/g.h.i,k+l(}ZM (l,i.h/f0f1e1e1e1e1e0g/g.i,k+l)n'o'n)l+j,j-h/f0f1e1e1e1e1e0g/g.i,l(}pK $o*j.g0f0e2d2d3c3c3c2d2e1e0g/h-i,k+k+j,j-h/g/f1e1d2d3c3c3c2d2e1e0g.j+m~%0 }yJ (l,i/f0e2d3c3b4b4b4c3c3c2e1;'I0;*H/:,G.;,H,;-H,;-G.;,G/:,F0;*G1~;0 ~%0 H2d3c3c3b4b4c3c3c2e1f/h-j*}vJ *j.g0e2d2c4b4b4b5a5a4c3:(G38,E28.E080D080E.90E.82D.82D.90D080D080C28.D38,E3;~%0 G4b5a5a5a4c3c3c2e0g.j*}vJ *j.g0e2d3b4b4b5a5a5a49*E48-D360C271B172C/83B/74C-84C-84B/74B/83B072B271B360B48-C49*E5a5a5a5a4c3c2e0g.j+}uJ *j.g0e2d3b4b4b5a5a58*E47.C460C262B263A164B/75A.76B,86B,86A.76A/75@164A263A262A460B48-C59)E5a5a5a4c3c2e0g.j+}uJ *k-g0f1d2d3b4b4b4:(F48-C460B362B263A165@066A.77@-87A+97A+97@,97@.77@/75@165@263@362A47/B48-C4;'F4b4c3c3d1e0h-j*}xJ 'l,i.g0e2d2d3b4b49+D47/B371B263A165@075A.77@,(~%0 17A*((07B'))07B'))07A*((07@,(~%0 17@.77?075@165@263@371A47/B49+D4c3c2d2e0g/h,l(}mK *k-h/f0f1d2d2=%H2:,D280B182A174@0~%1 15A.%)06@,~%0 */7A)',.8I-.8I-.8I-.8I-.8A(',.8@+~%0 */7@.%)06?0~%1 15@174@182A28/C2:,D2d2e1e0g/h-j*}dL ~%0 n*k,i.g/g0f0>~%0 G1;,D190C/~%1 32B/$)14A.$+05A,$,/6B(~%0 -/7H/.7G0-8G0-8G0-8G0-8H/.7A''-/7@+%,/6@.$+05@/$)14A/~%1 32A190B1;,E0>~%0 H0f0g.i-j+m'}[M ~%0 n*k+j-i-h.@~%0 H.(%6,E.%)4/C.$+21C,$,13C*$./5I//5H0/6F1/6F1.7E2.7E2.7F1.7F1/6G0/6H//5B)%.04A,$,13B-$+21B.%)4/C.'~%0 7+E.i-i-j,k*n~%0 }=P 'n)l**$d*((b*'*6*G*%,4.E)%.20K/12I013G113F205E205E20~%0 %$$.D30~%0 $1D30~%0 $1D30'$$$.E205E205F113H013I/12D(%.20D*%-3.E*~%0 +6*G*((b**%d)n'})S (m*k,i-7'P.5+M/4.J030H130G231E331E36/D34~%0 $-D341D341D34~%0 $-D36/D331F231G130H130I04-L/5+O-7~%0 S,k*m(}xR )l*j-h.g/f07(L16+J15-H25.F35.F3-('.E3,)(-D4,)%$~%0 ,D4,)$'$-C4,)$'$-C4,)%$~%0 ,E3,)(-E3-('.E35.G25.H15-I16+K08~%0 O/h.i-k+l)}2Q 'm+j,i-h/f0e1d1:$L28)I2-)'+G3,+~%0 ,F3+-~%0 +E4+-~%0 +E3+-',D3+,$%%,D3+,$%%,D3+-',D4+-~%0 +F3+-~%0 +F3,+~%0 +G3-)(*H28(K1f1e1f0h.i,k+m'}=P (l+i-h/f0e1d1e1/%V2,+R3+-Q2+/''H2+/'(F3*1~%0 (F3*1~%0 )E3*1~%0 )E3*1~%0 )E3*1~%0 )E3*1~%0 (G2+/'(G2+/''H3+-R2-*T1e1f1f0g/h-k+m(}>P %n*j,h/f0e0f0e1-*S1,-R1+/P2*1O1+2N1*3N1*3N1*3N1*3N1*3N1*3N1+2N2*1P1+/Q1,-S1-*U0f0g0g/i,l*o%}hK ~%0 p(o(p'r$}k$ ~%0 l+i-h.g/f0.(V/,-S0+/Q0+1P0*3O/+3O/*5N/*5N/*5N/*5N/*5N/*5N/+3O0*3O0+1Q0+/R0-,T0.(W/h.i-k+o~%0 }c$ $p~%0 m(m(n~%0 }!E $p)m+k,j-j,m*n(p%t~%0 l*j,i-h.-+V--.S-,1R-+3P-+4P-+5O,+6O,+6O,+7N,+7N,+6O,+6O-+5O-+4Q-+3Q-,1S--.T..*W-j,l*p~%0 m%o(l*i-h-i,j+k)o%}oC )l+k,j.h.i.i-l*o~%0 }]% (l*k*/+X)./U)-2T(-4S'-6R~%0 .6R%.7_8^8^8^8Q%.7R~%0 .6R'-6R(-4S)-2U)./V*/+Y*n(}Y% ~%0 n)j,h.g/g.h-i+l)}xB ~%0 o)l+j.h/h.h/i-k+n'}Y' +h0e2b5`6_8^8^9]9]9]9]8^8_6a5c2e0i+}1' 'm*i-h.g/g.h-i,k)n~%0 }*B ~%0 n*l+j-i.i.h.i.k*o~%0 }Z' *i/e2a6_8^8]:!:!:!:!:!:]8^8_6c2f/j*}2' ~%0 m*j-h-h.h-i,j+k*n~%0 }yB (m+k,j,j-j,k+m)}R( ~%0 l-b5_8^9!;[;[;[;[;[;[;[;!9]8`5h-m%})( (k+j,i-i,j,j+l(}pC $p(n)m*l+l*m(}?* 'b*%-_8^9]:!:!;[;[;[;[:!:!9]8_*%-m~%0 }m) (m*k+k*l*l(p%}]E %p'p~%0 q%}*+ ~%0 o)l-%)a7_7_8^8^3~%0 %^3~%0 %^8^8^7_7_-%)b)n~%0 }q* %p'n'p%}bN %p~%0 q%}a$ ~%0 o)l+k-i.h1'%_1~%0 (]1%)]1%)]1~%0 (]1'%_.h-i+l)n'}k$ %p~%0 q%}|R $p(m*l*k+k+l)n'i(m*l+,*[++-Y,)0W,)0W-(1V-(1V,)0W,)0W,*-Y+,*[*m(t'n)l+k+l*l*m(p$}IO (m*k+j-i-i-i-i.h.i5[('~%0 $0Y)+1W**2V**3U**3U**3U**3U**3U**3U**2V)+1W((%$0_5`.h.h-i-i-i-j+l*m(}dL (m*k,j,i.h.h/f0f1e3d6`8`8`7W~%0 *6V~%0 +6U~%0 +6U~%0 +6U~%0 +6U~%0 +6U~%0 +6U~%0 *6^7]8]7^6_3c1e0g/g.h.i,j,k*m(}=H 'n)l+](,+](+-!)*-!))/[))/!()/!((1]%)2d3c6a7_9^:]:^9^8_8^8^8^8]8]9[:[:[9]7^5a3[%)2Z()0[()0Z))/[))/[)*-!)*-!(,,j+l)o~%0 }oC 'n*k+](,,[**-Z,).Y,(/Y-'0X-'0X-'0Y,'1X+'2Y*'3Y)'4Y'(7X%)8^:]:]:]:]9^9]9]9]9!9!:[:[:[:T$*8T'(6V)'4W*'3W+(1X,'1W-'0X-'0X-'0X,).Y,).Z**.[(,,j,k*m'}>@ %o)l,j,[**.Y,).X.(/W.'0W.'0W/~%0 0W/~%0 1V/~%0 1V/~%0 1W.~%0 2V-'3V,'4V+'6U)(8U~%0 ):]:]:]:]9]:]9]9!:!9!:[:[:R~%0 ):Q)(8R+'6S,'4T-'3U.~%0 2U/~%0 1V/~%0 1V/~%0 1V/~%0 1V/~%0 0W.'0W.(/X,).Z**.]$.,j,k*n~%0 }!= ~%0 n*k,i.Z**.Y,)/W.'0V0~%0 0V0~%0 1U0~%0 1U1%1U1%1U1%2T1%2U0%2U/~%0 3U.~%0 4U-~%0 6T+'8S))8T~%0 *:]:]:!:]9]:!:!9!:!:[:Q~%0 *:P))8Q+'8Q-~%0 6R.~%0 4S/~%0 3T0%2T1%2T1%2T1%1U1%1U0~%0 1U0~%0 1U0~%0 0W.(/X,)/Y**.]$-.i,k*n~%0 }d~;0 *k,i.Z)+.Y,)/W.'0V0~%0 1T1~%0 1T2%1T2%1T2%2S2%2S2%2S2%2T1%3S1%3T0%4T.~%0 5T-~%0 7S+(8R*(9S~%0 +9^9^9]9]9]9]9]8]9Q~%0 +9P*(9P+(8P-'6Q.~%0 5R0%4R1%3S1%3S2$2S3$2S2%2S2%2S2%1T2%1T1~%0 1U0~%0 1V.'0X,)/Y**/g.i,k*}m; 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