Gaussian 16 24-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 8 8 9 9 146 (5D, 7F) def2TZVPP 4 D3[C3(C.C),X(H6)] UwB97XD def2TZVPP SP # uwb97xd/def2TZVPP Pop=NBORead 24.0214 0 1 AuxInfo=1/0/N:1;5;2;3;4;6;7;8/rA:8nC0H0H0H0C0H0H0H0/rB:;;;;;;;/rC:0,0,.7619;.5123,.8873,1.1645;.5123,-.8873,1.1645;-1.0246,0,1.1645;0,0,-.7619;1.0246,0,-1.1645;-.5123,-.8873,-1.1645;-.5123,.8873,-1.1645; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2944609.1.pod_smp.q/Gau-12231.inp" -scrdir="/work/2944609.1.pod_smp.q/" nproc=8 mem=16GB # uwb97xd/def2TZVPP Pop=NBORead 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58,116=2/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 Title Card Required 81 81 A B 73 73 A B 204 162 42.0873895537 2 4.00e+00 60 F 0 0 0 0 0 0 0 0 24.0214 AuxInfo=1/0/N:1;5;2;3;4;6;7;8/rA:8nC0H0H0H0C0H0H0H0/rB:;;;;;;;/rC:0,0,.7619;.5123,.8873,1.1645;.5123,-.8873,1.1645;-1.0246,0,1.1645;0,0,-.7619;1.0246,0,-1.1645;-.5123,-.8873,-1.1645;-.5123,.8873,-1.1645; 0.000000 1.100863 0.000000 1.100863 1.774629 0.000000 1.100863 1.774629 1.774630 0.000000 1.523716 2.181895 2.181895 2.181895 0.000000 2.181895 2.544431 2.544424 3.102165 1.100863 0.000000 2.181895 3.102164 2.544432 2.544424 1.100863 1.774630 0.000000 2.181895 2.544424 3.102164 2.544431 1.100863 1.774629 1.774629 0.000000 C2H6 D3 6 C2 2 C2 2 0 0 0 0 0 0 0 0 24.0214 AuxInfo=1/0/N:1;5;2;3;4;6;7;8/rA:8nC0H0H0H0C0H0H0H0/rB:;;;;;;;/rC:0,0,.7619;.5123,.8873,1.1645;.5123,-.8873,1.1645;-1.0246,0,1.1645;0,0,-.7619;1.0246,0,-1.1645;-.5123,-.8873,-1.1645;-.5123,.8873,-1.1645; 79.6135308 19.9719830 19.9719830 = 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (A1)|(A2)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|Virtual|(A1)|(A2)|(E)|(E)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A2)|(A1)|(A2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(A2)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(A2) 11 -79.8347411676 0.0000 1 2 3 4 5 6 7 8 C H H H C H H H 13 1 1 1 13 1 1 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.99329 0.99329 0.99805 1.10013 1.10614 1.10614 1.14200 1.14200 1.22824 1.25047 1.25047 1.32305 1.44318 1.45345 1.45345 1.49711 1.49711 1.50742 1.53440 1.53440 1.61297 1.61297 1.64318 1.65610 2.03346 2.03346 2.11587 2.17545 2.17545 2.54559 2.58445 2.60127 2.60127 2.61819 2.61819 2.63350 2.84750 2.91829 2.91829 2.93348 2.93348 2.93532 3.02830 3.02830 3.05784 3.14361 3.14361 3.16555 3.16931 3.16931 3.27736 3.27736 3.39950 3.43011 3.53691 3.53691 3.57761 3.59260 3.59260 3.66390 3.66390 3.71413 3.83848 3.83848 3.87861 3.94755 4.00356 4.01270 4.01270 4.05703 4.05703 4.09780 4.09780 4.14634 4.14634 4.16048 4.22753 4.31649 4.39381 4.39381 4.39645 4.39645 4.41955 4.60610 4.68129 4.70792 4.70792 4.81215 4.87730 4.93955 4.93955 5.04538 5.04538 5.29873 5.36641 5.37838 5.38862 5.38862 5.39139 5.40709 5.40709 5.56798 5.58209 5.58209 5.77101 5.77101 5.77522 5.77522 23.63417 23.65956 1-A1. 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1 C 13 1.0 0.0 0.0 -0.0 1.0 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(A1)|(A2)|(E)|(E)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(A2)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(A2) (A1)|(A2)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|Virtual|(A1)|(A2)|(E)|(E)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(A2)|(A2)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E)|(E)|(E)|(A2)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A2)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A1)|(E)|(E)|(A2)|(A1)|(E)|(E)|(E)|(E)|(A1)|(A2)|(A2)|(E)|(E)|(A1)|(E)|(E)|(A2)|(E)|(E)|(E)|(E)|(E)|(E)|(A1)|(A2)|Beta|Orbitals:|Occupied|(A1)|(A2)|(A1)|(A2)|(E)|(E)|(A1)|(E)|(E) GINC-N1027 HUILINGS 24-Apr-2024 0 Title Card Required 0 1 Version=ES64L-G16RevA.03 State=1-A1 HF=-79.8347412 S2=0. S2-1=0. S2A=0. RMSD=2.617e-09 Dipole=0.,0.,0. Quadrupole=0.1622225,0.1622225,-0.324445,0.,0.,0. PG=D03 [C3(C1.C1),X(H6)] 0 0. 0. 0.761858 0 0.512287 0.887317 1.164511 0 0.512296 -0.887312 1.164511 0 -1.024583 -0.000005 1.164511 0 0. 0. -0.761858 0 1.024583 -0.000005 -1.164511 0 -0.512296 -0.887312 -1.164511 0 -0.512287 0.887317 -1.164511