Gaussian 09 GINC-G2NODEN9 G2RSANTIAGO prusses ES64L-G09RevD.01 16-Jun-2023 Gaussian 09 24-Apr-2013 ES64L-G09RevD.01 26 26 (5D, 7F) 6-311G(d) UPBE1PBE 6-311G(d) FOpt #p opt upbe1pbe/6-311G(d) nosymm gfinput IOP(6/7=3) gfoldprint pop=no scf=(tight,QC,MaxCycle=120) 264.1528 0 3 AuxInfo=1/0/N:1,14,4,11,2,13,6,9,5,10,8,7,3,12,22,21,25,26,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26C3C3N2C3C3C3C3C3C3C3C3N2C3C3HHHHHHNNO1O1O1O1/rB:s1;s2;s2;s3;s4s5;s5;s6;s7;s8s9;s9;s10;s11s12;s13;s4;s11;s1;s1;s14;s14;s7;s8;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /aplic/Gaussian/g09d01_prebuilt/g09/l1.exe "/scratch/g2rsantiago/Gau-19347.inp" -scrdir="/scratch/g2rsantiago/" chk=/home/g2rsantiago/PENTALENE/molecule_calcs/01_C/PROTECTED_COUPLERS/diazapen int=/scratch/g2rsantiago/c01_T_go.int scr=/scratch/g2rsantiago/c01_T_go.scr rwf=/scratch/g2rsantiago/c01_T_go.rwf d2e=/scratch/g2rsantiago/c01_T_go.d2e nproc=12 chk=./trip_go.chk #p opt upbe1pbe/6-311G(d) nosymm gfinput IOP(6/7=3) gfoldprint pop=no 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=1,11=2,16=1,24=11,25=1,30=1,71=1,74=-13,116=2/1,2,3 4//1 5/5=2,7=120,8=3,32=2,38=5/8 6/7=3,8=2,9=2,10=2,22=-1,28=1,31=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-13,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=120,8=3,32=2,38=5/8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,8=2,9=2,10=2,19=2,22=-1,28=1,31=1/1 99/9=1/99 prusses 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 12 12 14 12 12 12 12 12 12 12 12 14 12 12 1 1 1 1 1 1 14 14 16 16 16 16 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 15.9949146 15.9949146 15.9949146 15.9949146 0 0 2 0 0 0 0 0 0 0 0 2 0 0 1 1 1 1 1 1 2 2 0 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 13 14 14 21 21 22 22 2 17 18 3 4 5 6 15 6 7 8 9 21 10 22 10 11 12 13 16 13 14 19 20 23 24 25 26 1.45 1.2 1.2 1.45 1.45 1.45 1.45 1.2 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.45 1.2 1.45 1.45 1.2 1.2 1.4 1.4 1.4 1.4 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 17 1 1 3 2 2 2 6 3 3 6 4 4 5 5 5 9 6 6 10 7 7 10 8 8 9 9 9 13 10 11 11 12 13 13 19 7 7 23 8 8 25 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 21 21 21 22 22 22 17 18 18 3 4 4 5 6 15 15 6 7 7 5 8 8 9 21 21 10 22 22 10 11 11 9 12 12 13 16 16 13 12 14 14 19 20 20 23 24 24 25 26 26 120.0 120.0 120.0 126.0 126.0 108.0 108.0 108.0 126.0 126.0 108.0 132.0 120.0 108.0 132.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 132.0 108.0 120.0 132.0 108.0 108.0 126.0 126.0 108.0 108.0 126.0 126.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 17 17 18 18 1 4 1 1 3 3 2 2 2 2 15 15 3 3 7 7 3 3 6 6 4 4 5 5 5 5 21 21 5 5 9 9 6 6 22 22 6 6 10 10 7 7 11 11 7 7 10 10 8 9 9 9 16 16 10 10 11 11 12 12 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 13 13 13 13 2 2 2 2 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 21 21 21 21 10 10 10 10 22 22 22 22 10 10 10 10 11 11 11 11 12 12 13 13 13 13 13 13 14 14 14 14 3 4 3 4 5 5 6 15 6 15 6 7 5 8 5 8 4 8 4 8 9 21 9 21 10 22 10 22 10 11 10 11 23 24 23 24 9 12 9 12 25 26 25 26 8 12 8 12 13 16 13 16 13 13 12 14 12 14 11 14 19 20 19 20 0.0 180.0 180.0 0.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 146 156 0.10000e-02 0.10000e-05 F 26 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 378 RedAO= T EigKep= 1.31D-04 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Berny optimization. local minimum Step number 8 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01030 0.01030 0.01030 0.01030 0.01181 0.01184 0.01291 0.01312 0.01327 0.01352 0.01360 0.01372 0.01411 0.01412 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.01427 0.15096 0.15987 0.16000 0.16000 0.16000 0.16019 0.17804 0.23117 0.23807 0.24405 0.24665 0.24665 0.24665 0.24665 0.24691 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25027 0.25295 0.26197 0.29307 0.32807 0.33979 0.34956 0.35391 0.36235 0.36309 0.37066 0.37232 0.37951 0.38245 0.38245 0.38245 0.38245 0.38245 0.38258 0.38390 0.41575 0.44842 0.45621 0.45621 0.46537 0.65460 0.83926 -1.05559911e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.56840 2.04751 2.04800 2.62740 2.72197 2.48366 2.61069 2.03546 2.82390 2.67981 2.64998 2.64998 2.77021 2.67981 2.77021 2.82390 2.61069 2.48366 2.72197 2.03546 2.62740 2.56840 2.04800 2.04751 2.28168 2.30479 2.30479 2.28168 2.09100 2.11757 2.07462 2.12024 2.22110 1.94184 1.84929 1.85416 2.21054 2.21848 1.95522 2.23580 2.09217 1.82427 2.33408 2.12484 2.06618 2.12049 2.09651 2.06618 2.09651 2.12049 2.12484 2.33408 1.82427 2.09217 2.23580 1.95522 1.85416 2.21848 2.21054 1.84929 1.94184 2.22110 2.12024 2.11757 2.09100 2.07462 2.06472 2.03728 2.18118 2.03728 2.06472 2.18118 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00003 3.14157 -3.14157 -0.00003 0.00000 -3.14159 -3.14159 0.00000 0.00002 3.14157 -3.14157 -0.00002 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 -0.00011 -0.00001 -0.00001 -0.00018 -0.00017 -0.00022 -0.00002 0.00006 0.00002 0.00000 0.00017 0.00017 0.00006 0.00000 0.00006 0.00002 -0.00002 -0.00022 -0.00017 0.00006 -0.00018 -0.00011 -0.00001 -0.00001 -0.00002 -0.00005 -0.00005 -0.00002 0.00001 -0.00004 0.00003 -0.00015 0.00003 0.00013 -0.00005 -0.00006 0.00004 0.00003 0.00005 -0.00005 0.00000 -0.00006 0.00001 0.00005 -0.00005 0.00002 0.00003 -0.00005 0.00003 0.00002 0.00005 0.00001 -0.00006 0.00000 -0.00005 0.00005 -0.00006 0.00003 0.00004 -0.00005 0.00013 0.00003 -0.00015 -0.00004 0.00001 0.00003 0.00005 0.00019 -0.00024 0.00019 0.00005 -0.00024 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 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 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00018 0.00019 -0.00015 0.00013 0.00001 -0.00006 0.00023 -0.00002 0.00009 0.00006 0.00006 0.00001 0.00009 0.00001 -0.00002 -0.00006 0.00001 0.00013 0.00023 -0.00015 -0.00005 0.00019 0.00018 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00005 -0.00005 0.00000 0.00003 -0.00004 0.00004 0.00000 -0.00001 -0.00017 0.00018 0.00002 -0.00017 0.00015 -0.00033 0.00020 0.00013 -0.00033 0.00013 0.00020 0.00015 -0.00017 0.00002 0.00018 -0.00017 -0.00001 -0.00004 0.00000 0.00004 0.00003 0.00000 -0.00005 0.00005 -0.00003 0.00002 0.00001 0.00008 0.00013 -0.00021 0.00013 0.00008 -0.00021 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 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 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00032 -0.00030 -0.00028 -0.00057 -0.00050 0.00007 -0.00006 0.00001 -0.00007 0.00042 0.00042 0.00003 -0.00007 0.00003 0.00001 0.00007 -0.00050 -0.00057 -0.00006 -0.00028 -0.00015 -0.00030 -0.00032 0.00004 -0.00003 -0.00003 0.00004 0.00003 -0.00022 0.00019 -0.00055 0.00016 0.00039 -0.00021 -0.00020 0.00013 0.00006 0.00014 0.00007 -0.00021 -0.00013 0.00010 0.00002 0.00019 0.00002 -0.00021 0.00019 -0.00021 0.00002 0.00002 0.00010 -0.00013 -0.00021 0.00007 0.00014 -0.00020 0.00006 0.00013 -0.00021 0.00039 0.00016 -0.00055 -0.00022 0.00003 0.00019 0.00010 0.00039 -0.00049 0.00039 0.00010 -0.00049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00024 0.00026 -0.00025 0.00025 -0.00001 0.00000 0.00000 0.00000 -0.00022 0.00022 -0.00022 0.00021 0.00001 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 -0.00020 -0.00013 -0.00011 -0.00043 -0.00043 -0.00049 0.00001 0.00017 0.00000 0.00003 0.00048 0.00048 0.00004 0.00003 0.00004 0.00000 0.00001 -0.00049 -0.00043 0.00017 -0.00043 -0.00020 -0.00011 -0.00013 0.00004 -0.00003 -0.00003 0.00004 0.00005 -0.00025 0.00020 -0.00050 0.00011 0.00039 -0.00018 -0.00023 0.00017 0.00006 0.00013 -0.00010 -0.00003 -0.00011 -0.00007 0.00018 -0.00014 0.00022 -0.00008 -0.00014 -0.00008 0.00022 0.00018 -0.00007 -0.00011 -0.00003 -0.00010 0.00013 -0.00023 0.00006 0.00017 -0.00018 0.00039 0.00011 -0.00050 -0.00025 0.00005 0.00020 0.00019 0.00052 -0.00070 0.00052 0.00019 -0.00070 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00024 0.00026 -0.00025 0.00025 -0.00001 0.00000 0.00000 0.00001 -0.00022 0.00022 -0.00023 0.00021 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.56820 2.04737 2.04789 2.62698 2.72154 2.48317 2.61070 2.03564 2.82390 2.67984 2.65046 2.65046 2.77024 2.67984 2.77024 2.82390 2.61070 2.48317 2.72154 2.03564 2.62698 2.56820 2.04789 2.04737 2.28173 2.30477 2.30477 2.28173 2.09105 2.11732 2.07482 2.11975 2.22121 1.94223 1.84911 1.85393 2.21071 2.21855 1.95535 2.23570 2.09213 1.82416 2.33401 2.12502 2.06604 2.12071 2.09644 2.06604 2.09644 2.12071 2.12502 2.33401 1.82416 2.09213 2.23570 1.95535 1.85393 2.21855 2.21071 1.84911 1.94223 2.22121 2.11975 2.11732 2.09105 2.07482 2.06491 2.03780 2.18048 2.03780 2.06491 2.18048 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -0.00001 3.14159 3.14159 0.00000 -0.00022 -3.14136 3.14137 0.00022 -0.00001 3.14159 3.14159 0.00000 -0.00020 -3.14140 3.14139 0.00019 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000069 0.001510 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.797177e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 12 13 14 14 21 21 22 22 2 17 18 3 4 5 6 15 6 7 8 9 21 10 22 10 11 12 13 16 13 14 19 20 23 24 25 26 1.3591 1.0835 1.0838 1.3904 1.4404 1.3143 1.3815 1.0771 1.4943 1.4181 1.4023 1.4023 1.4659 1.4181 1.4659 1.4943 1.3815 1.3143 1.4404 1.0771 1.3904 1.3591 1.0838 1.0835 1.2074 1.2196 1.2196 1.2074 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 17 1 1 3 2 2 2 6 3 3 6 4 4 5 5 5 9 6 6 10 7 7 10 8 8 9 9 9 13 10 11 11 12 13 13 19 7 7 23 8 8 25 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 21 21 21 22 22 22 17 18 18 3 4 4 5 6 15 15 6 7 7 5 8 8 9 21 21 10 22 22 10 11 11 9 12 12 13 16 16 13 12 14 14 19 20 20 23 24 24 25 26 26 119.8055 121.3278 118.8667 121.481 127.2597 111.2592 105.9567 106.2356 126.6546 127.1098 112.0256 128.102 119.8724 104.5229 133.7329 121.7442 118.3834 121.4952 120.1215 118.3834 120.1215 121.4952 121.7442 133.7329 104.5229 119.8724 128.102 112.0256 106.2356 127.1098 126.6546 105.9567 111.2592 127.2597 121.481 121.3278 119.8055 118.8667 118.2997 116.7278 124.9726 116.7278 118.2997 124.9726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 17 17 18 18 1 4 1 1 3 3 2 2 2 2 15 15 3 3 7 7 3 3 6 6 4 4 5 5 5 5 21 21 5 5 9 9 6 6 22 22 6 6 10 10 7 7 11 11 7 7 10 10 8 9 9 9 16 16 10 10 11 11 12 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 13 13 13 2 2 2 2 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 21 21 21 21 10 10 10 10 22 22 22 22 10 10 10 10 11 11 11 11 12 12 13 13 13 13 13 13 14 14 14 3 4 3 4 5 5 6 15 6 15 6 7 5 8 5 8 4 8 4 8 9 21 9 21 10 22 10 22 10 11 10 11 23 24 23 24 9 12 9 12 25 26 25 26 8 12 8 12 13 16 13 16 13 13 12 14 12 14 11 14 19 20 19 0.0 -180.0 180.0 0.0 -180.0 0.0 180.0 0.0 0.0 -180.0 0.0 -180.0 0.0 -180.0 180.0 0.0 0.0 180.0 180.0 0.0001 -180.0 0.0 -0.0001 -180.0 -180.0 0.0 0.0 -180.0 0.0001 180.0 180.0 0.0 0.0014 -180.0015 180.0015 -0.0015 0.0 180.0 180.0 0.0 0.0013 -180.0013 180.0013 -0.0013 -0.0001 -180.0 -180.0 0.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 180.0 0.0 180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 264.1528 AuxInfo=1/0/N:1,14,4,11,2,13,6,9,5,10,8,7,3,12,22,21,25,26,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26C3C3N2C3C3C3C3C3C3C3C3N2C3C3HHHHHHNNO1O1O1O1/rB:s1;s2;s2;s3;s4s5;s5;s6;s7;s8s9;s9;s10;s11s12;s13;s4;s11;s1;s1;s14;s14;s7;s8;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450000 0.000000 2.583919 1.450000 0.000000 2.583919 1.450000 2.346149 0.000000 3.752032 2.346149 1.450000 2.346149 0.000000 3.752032 2.346149 2.346149 1.450000 1.450000 0.000000 5.145584 3.776515 2.649282 3.717866 1.450000 2.511474 0.000000 5.145584 3.776515 3.717866 2.649282 2.511474 1.450000 2.900000 0.000000 6.235088 4.797887 3.916223 4.328824 2.511474 2.900000 1.450000 2.511474 0.000000 6.235088 4.797887 4.328824 3.916223 2.900000 2.511474 2.511474 1.450000 1.450000 0.000000 7.662157 6.233206 5.269538 5.768227 3.916223 4.328824 2.649282 3.717866 1.450000 2.346149 0.000000 7.662157 6.233206 5.768227 5.269538 4.328824 3.916223 3.717866 2.649282 2.346149 1.450000 2.346149 0.000000 8.424115 6.974115 6.233206 6.233206 4.797887 4.797887 3.776515 3.776515 2.346149 2.346149 1.450000 1.450000 0.000000 9.874115 8.424115 7.662157 7.662157 6.235088 6.235088 5.145584 5.145584 3.752032 3.752032 2.583919 2.583919 1.450000 0.000000 3.014424 2.363894 3.507077 1.200000 3.507077 2.363894 4.817036 3.127404 5.234167 4.548066 6.631419 5.754662 6.892796 8.272957 0.000000 8.272957 6.892796 5.754662 6.631419 4.548066 5.234167 3.127404 4.817036 2.363894 3.507077 1.200000 3.507077 2.363894 3.014424 7.586764 0.000000 1.200000 2.298369 2.905373 3.649325 4.292837 4.630574 5.552273 6.070854 6.800058 7.018159 8.172922 8.465993 9.083757 10.525544 4.201759 8.637287 0.000000 1.200000 2.298369 3.649325 2.905373 4.630574 4.292837 6.070854 5.552273 7.018159 6.800058 8.465993 8.172922 9.083757 10.525544 2.834474 9.177323 2.078461 0.000000 10.525544 9.083757 8.172922 8.465993 6.800058 7.018159 5.552273 6.070854 4.292837 4.630574 2.905373 3.649325 2.298369 1.200000 9.177323 2.834474 11.074115 11.267476 0.000000 10.525544 9.083757 8.465993 8.172922 7.018159 6.800058 6.070854 5.552273 4.630574 4.292837 3.649325 2.905373 2.298369 1.200000 8.637287 4.201759 11.267476 11.074115 2.078461 0.000000 5.725778 4.535369 3.150282 4.850973 2.511474 3.836339 1.450000 4.350000 2.511474 3.836339 3.150282 4.850973 4.535369 5.725778 6.018549 3.062117 5.841358 6.795332 5.841358 6.795332 0.000000 5.725778 4.535369 4.850973 3.150282 3.836339 2.511474 4.350000 1.450000 3.836339 2.511474 4.850973 3.150282 4.535369 5.725778 3.062117 6.018549 6.795332 5.841358 6.795332 5.841358 5.800000 0.000000 5.180039 4.258392 2.813005 4.980489 2.875326 4.325217 2.468299 5.193506 3.789129 4.979709 4.548730 6.130516 5.919902 7.125747 6.180198 4.409609 5.025922 6.342303 7.218947 8.190123 1.400000 6.612110 0.000000 7.125747 5.919902 4.548730 6.130516 3.789129 4.979709 2.468299 5.193506 2.875326 4.325217 2.813005 4.980489 4.258392 5.180039 7.264377 2.206426 7.218947 8.190123 5.025922 6.342303 1.400000 6.612110 2.424871 0.000000 5.180039 4.258392 4.980489 2.813005 4.325217 2.875326 5.193506 2.468299 4.979709 3.789129 6.130516 4.548730 5.919902 7.125747 2.206426 7.264377 6.342303 5.025922 8.190123 7.218947 6.612110 1.400000 7.200000 7.597368 0.000000 7.125747 5.919902 6.130516 4.548730 4.979709 3.789129 5.193506 2.468299 4.325217 2.875326 4.980489 2.813005 4.258392 5.180039 4.409609 6.180198 8.190123 7.218947 6.342303 5.025922 6.612110 1.400000 7.597368 7.200000 2.424871 0.000000 0.4118464 0.3261776 0.1820199 0.0000 0.0000 0.0000 0.0000 -65.9703 -147.9670 -114.3452 11.9410 0.0000 0.0000 43.4572 -38.5395 -4.9177 11.9410 0.0000 0.0000 -977.0978 0.0000 0.0000 -730.5218 117.9064 0.0000 -564.5286 0.0000 0.0000 0.0000 -12258.8925 -3410.1553 -113.6246 975.8162 0.0000 -1.2800 0.0000 0.0000 0.0000 -4757.4343 -3583.2186 -473.2638 0.0000 0.0000 -15.0076 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 0 264.1528 AuxInfo=1/0/N:1,14,4,11,2,13,6,9,5,10,8,7,3,12,22,21,25,26,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26C3C3N2C3C3C3C3C3C3C3C3N2C3C3HHHHHHNNO1O1O1O1/rB:s1;s2;s2;s3;s4s5;s5;s6;s7;s8s9;s9;s10;s11s12;s13;s4;s11;s1;s1;s14;s14;s7;s8;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.359138 0.000000 2.398753 1.390361 0.000000 2.508493 1.440407 2.336702 0.000000 3.453749 2.159906 1.314296 2.275313 0.000000 3.580391 2.257452 2.330992 1.381517 1.494344 0.000000 4.795382 3.553698 2.457340 3.616275 1.418093 2.520911 0.000000 4.949290 3.650274 3.638437 2.559995 2.530724 1.402308 2.938682 0.000000 5.861533 4.532415 3.678155 4.172294 2.422416 2.829676 1.402308 2.520911 0.000000 5.944954 4.589965 4.162820 3.772754 2.862736 2.422416 2.530724 1.418093 1.494344 0.000000 7.224527 5.905393 4.981138 5.534094 3.772754 4.172294 2.559995 3.616275 1.381517 2.275313 0.000000 7.237267 5.887364 5.469702 4.981138 4.162820 3.678155 3.638437 2.457340 2.330992 1.314296 2.336702 0.000000 7.934817 6.578046 5.887364 5.905393 4.589965 4.532415 3.650274 3.553698 2.257452 2.159906 1.440407 1.390361 0.000000 9.292280 7.934817 7.237267 7.224527 5.944954 5.861533 4.949290 4.795382 3.580391 3.453749 2.508493 2.398753 1.359138 0.000000 2.914434 2.255528 3.370536 1.077121 3.332435 2.205539 4.629020 3.004768 5.027689 4.373904 6.347554 5.453149 6.533488 7.798579 0.000000 7.798579 6.533488 5.453149 6.347554 4.373904 5.027689 3.004768 4.629020 2.205539 3.332435 1.077121 3.370536 2.255528 2.914434 7.230288 0.000000 1.083494 2.117820 2.635230 3.467767 3.891561 4.359944 5.085278 5.759868 6.301795 6.608447 7.616159 7.920390 8.477522 9.834504 3.981380 8.062589 0.000000 1.083756 2.133889 3.387308 2.803382 4.292325 4.093477 5.686408 5.362371 6.634704 6.515052 8.014142 7.762557 8.593846 9.938362 2.794242 8.666202 1.866085 0.000000 9.938362 8.593846 7.762557 8.014142 6.515052 6.634704 5.362371 5.686408 4.093477 4.292325 2.803382 3.387308 2.133889 1.083756 8.666202 2.794242 10.392702 10.655733 0.000000 9.834504 8.477522 7.920390 7.616159 6.608447 6.301795 5.759868 5.085278 4.359944 3.891561 3.467767 2.635230 2.117820 1.083494 8.062589 3.981380 10.461185 10.392702 1.866085 0.000000 5.377474 4.346169 3.002699 4.785839 2.516348 3.880137 1.465930 4.404492 2.485689 3.872492 3.104741 4.813855 4.469535 5.611291 5.848381 3.027465 5.375951 6.389101 5.760407 6.561092 0.000000 5.611291 4.469535 4.813855 3.104741 3.872492 2.485689 4.404492 1.465930 3.880137 2.516348 4.785839 3.002699 4.346169 5.377474 3.027465 5.848381 6.561092 5.760407 6.389101 5.375951 5.870362 0.000000 4.868712 4.085093 2.699213 4.871945 2.783032 4.274199 2.298923 5.098774 3.563618 4.828766 4.306027 5.885379 5.649068 6.814212 5.947037 4.211400 4.646738 5.936981 6.963419 7.751815 1.207416 6.537380 0.000000 6.594619 5.535106 4.211916 5.857162 3.588167 4.810920 2.290135 5.061471 2.721004 4.215206 2.748095 4.874819 4.188463 5.121475 6.895557 2.266074 6.587076 7.599110 5.056791 6.154177 1.219644 6.502947 2.152567 0.000000 5.121475 4.188463 4.874819 2.748095 4.215206 2.721004 5.061471 2.290135 4.810920 3.588167 5.857162 4.211916 5.535106 6.594619 2.266074 6.895557 6.154177 5.056791 7.599110 6.587076 6.502947 1.219644 6.991162 7.286326 0.000000 6.814212 5.649068 5.885379 4.306027 4.828766 3.563618 5.098774 2.298923 4.274199 2.783032 4.871945 2.699213 4.085093 4.868712 4.211400 5.947037 7.751815 6.963419 5.936981 4.646738 6.537380 1.207416 7.343653 6.991162 2.152567 0.000000 0.4282511 0.3673528 0.1977356 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 389 390 390 390 390 MxSgAt= 26 MxSgA2= 26. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 378 RedAO= T EigKep= 8.14D-05 NBF= 378 NBsUse= 378 1.00D-06 EigRej= -1.00D+00 NBFU= 378 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 391 391 392 392 393 MxSgAt= 26 MxSgA2= 26. 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C N C C C C C C C C N C C H H H H H H N N O O O O 13 13 14 13 13 13 13 13 13 13 13 14 13 13 1 1 1 1 1 1 14 14 17 17 17 17 0.04878 -0.04801 0.03563 0.02652 -0.03557 -0.01921 0.03523 0.03523 -0.01921 -0.03557 0.02652 0.03563 -0.04801 0.04878 -0.00461 -0.00461 -0.00883 -0.00889 -0.00889 -0.00883 -0.02678 -0.02678 0.02215 -0.02215 -0.02215 0.02215 27.41820 -26.98409 5.75619 14.90529 -19.99212 -10.79587 19.80438 19.80438 -10.79587 -19.99212 14.90529 5.75619 -26.98409 27.41820 -10.30343 -10.30343 -19.73622 -19.87258 -19.87258 -19.73622 -4.32689 -4.32689 -6.71491 6.71227 6.71227 -6.71491 9.78350 -9.62859 2.05395 5.31858 -7.13368 -3.85224 7.06669 7.06669 -3.85224 -7.13368 5.31858 2.05395 -9.62859 9.78350 -3.67652 -3.67652 -7.04237 -7.09103 -7.09103 -7.04237 -1.54394 -1.54394 -2.39605 2.39510 2.39510 -2.39605 9.14573 -9.00092 1.92006 4.97187 -6.66865 -3.60112 6.60603 6.60603 -3.60112 -6.66865 4.97187 1.92006 -9.00092 9.14573 -3.43685 -3.43685 -6.58329 -6.62878 -6.62878 -6.58329 -1.44330 -1.44330 -2.23985 2.23897 2.23897 -2.23985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 -0.293583 0.123805 -0.430685 -0.147303 0.149046 0.077846 -0.167968 -0.167968 0.077846 0.149046 -0.147303 -0.430685 0.123805 -0.293583 -0.011121 -0.011121 -0.009978 -0.011671 -0.011671 -0.009978 0.067021 0.067021 -1.003370 0.637298 0.637298 -1.003370 -0.285158 0.103531 -0.436539 -0.149103 0.123201 0.053668 -0.176054 -0.176054 0.053668 0.123201 -0.149103 -0.436539 0.103531 -0.285158 0.013944 0.013944 0.018061 0.019153 0.019153 0.018061 0.060835 0.060835 -1.059545 0.665665 0.665665 -1.059545 0.578741 -0.227336 0.867224 0.296406 -0.272248 -0.131514 0.344021 0.344021 -0.131514 -0.272248 0.296406 0.867224 -0.227336 0.578741 -0.002823 -0.002823 -0.008083 -0.007481 -0.007481 -0.008083 -0.127856 -0.127856 2.062915 -1.302963 -1.302963 2.062915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 0.001741 0.007966 0.011111 -0.000861 0.000171 -0.005130 -0.008385 -0.008385 -0.005130 0.000171 -0.000861 0.011111 0.007966 0.001741 0.012863 0.012863 -0.026673 0.028797 0.028797 -0.026673 -0.003952 -0.003952 -0.002615 0.007824 0.007824 -0.002615 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.9809 -0.1947 0.0 0.1947 0.9809 0.0 0.0 0.0 1.0 -0.2939 -0.2848 0.5787 -39.442 -38.219 77.661 -14.074 -13.638 27.712 -13.157 -12.749 25.905 1 C 13 0.0 0.0 1.0 -0.3269 0.9451 0.0 0.9451 0.3269 0.0 -0.2273 0.1008 0.1266 -30.506 13.523 16.983 -10.885 4.825 6.06 -10.176 4.511 5.665 2 C 13 -0.6104 0.7921 0.0 0.7921 0.6104 0.0 0.0 0.0 1.0 -0.4451 -0.4221 0.8672 -17.167 -16.28 33.447 -6.125 -5.809 11.935 -5.726 -5.431 11.157 3 N 14 0.3723 0.9281 0.0 0.9281 -0.3723 0.0 0.0 0.0 1.0 -0.1494 -0.147 0.2964 -20.055 -19.72 39.775 -7.156 -7.037 14.193 -6.689 -6.578 13.267 4 C 13 0.0 0.0 1.0 -0.0066 1.0 0.0 1.0 0.0066 0.0 -0.2722 0.1232 0.149 -36.533 16.532 20.001 -13.036 5.899 7.137 -12.186 5.515 6.672 5 C 13 0.0 0.0 1.0 0.1993 0.9799 0.0 0.9799 -0.1993 0.0 -0.1315 0.0526 0.0789 -17.648 7.062 10.586 -6.297 2.52 3.777 -5.887 2.356 3.531 6 C 13 0.5318 0.8469 0.0 0.8469 -0.5318 0.0 0.0 0.0 1.0 -0.1813 -0.1627 0.344 -24.331 -21.833 46.164 -8.682 -7.791 16.473 -8.116 -7.283 15.399 7 C 13 0.5318 0.8469 0.0 0.8469 -0.5318 0.0 0.0 0.0 1.0 -0.1813 -0.1627 0.344 -24.331 -21.833 46.164 -8.682 -7.791 16.473 -8.116 -7.283 15.399 8 C 13 0.0 0.0 1.0 0.1993 0.9799 0.0 0.9799 -0.1993 0.0 -0.1315 0.0526 0.0789 -17.648 7.062 10.586 -6.297 2.52 3.777 -5.887 2.356 3.531 9 C 13 0.0 0.0 1.0 -0.0066 1.0 0.0 1.0 0.0066 0.0 -0.2722 0.1232 0.149 -36.533 16.532 20.001 -13.036 5.899 7.137 -12.186 5.515 6.672 10 C 13 0.3723 0.9281 0.0 0.9281 -0.3723 0.0 0.0 0.0 1.0 -0.1494 -0.147 0.2964 -20.055 -19.72 39.775 -7.156 -7.037 14.193 -6.689 -6.578 13.267 11 C 13 -0.6104 0.7921 0.0 0.7921 0.6104 0.0 0.0 0.0 1.0 -0.4451 -0.4221 0.8672 -17.167 -16.28 33.447 -6.125 -5.809 11.935 -5.726 -5.431 11.157 12 N 14 0.0 0.0 1.0 -0.3269 0.9451 0.0 0.9451 0.3269 0.0 -0.2273 0.1008 0.1266 -30.506 13.523 16.983 -10.885 4.825 6.06 -10.176 4.511 5.665 13 C 13 0.9809 -0.1947 0.0 0.1947 0.9809 0.0 0.0 0.0 1.0 -0.2939 -0.2848 0.5787 -39.442 -38.219 77.661 -14.074 -13.638 27.712 -13.157 -12.749 25.905 14 C 13 0.9214 -0.3887 0.0 0.0 0.0 1.0 0.3887 0.9214 0.0 -0.0165 -0.0028 0.0194 -8.829 -1.506 10.335 -3.15 -0.538 3.688 -2.945 -0.502 3.447 15 H 1 0.9214 -0.3887 0.0 0.0 0.0 1.0 0.3887 0.9214 0.0 -0.0165 -0.0028 0.0194 -8.829 -1.506 10.335 -3.15 -0.538 3.688 -2.945 -0.502 3.447 16 H 1 0.8559 0.5171 0.0 0.0 0.0 1.0 -0.5171 0.8559 0.0 -0.0261 -0.0081 0.0342 -13.921 -4.313 18.234 -4.967 -1.539 6.506 -4.644 -1.439 6.082 17 H 1 0.8579 -0.5139 0.0 0.0 0.0 1.0 0.5139 0.8579 0.0 -0.0289 -0.0075 0.0364 -15.431 -3.992 19.423 -5.506 -1.424 6.93 -5.147 -1.332 6.479 18 H 1 0.8579 -0.5139 0.0 0.0 0.0 1.0 0.5139 0.8579 0.0 -0.0289 -0.0075 0.0364 -15.431 -3.992 19.423 -5.506 -1.424 6.93 -5.147 -1.332 6.479 19 H 1 0.8559 0.5171 0.0 0.0 0.0 1.0 -0.5171 0.8559 0.0 -0.0261 -0.0081 0.0342 -13.921 -4.313 18.234 -4.967 -1.539 6.506 -4.644 -1.439 6.082 20 H 1 0.0 0.0 1.0 0.438 0.899 0.0 0.899 -0.438 0.0 -0.1279 0.0589 0.0689 -4.931 2.272 2.659 -1.76 0.811 0.949 -1.645 0.758 0.887 21 N 14 0.0 0.0 1.0 0.438 0.899 0.0 0.899 -0.438 0.0 -0.1279 0.0589 0.0689 -4.931 2.272 2.659 -1.76 0.811 0.949 -1.645 0.758 0.887 22 N 14 0.0464 0.9989 0.0 0.9989 -0.0464 0.0 0.0 0.0 1.0 -1.0597 -1.0032 2.0629 76.677 72.594 -149.271 27.36 25.903 -53.264 25.577 24.215 -49.791 23 O 17 0.0 0.0 1.0 0.9684 -0.2494 0.0 0.2494 0.9684 0.0 -1.303 0.6353 0.6677 94.282 -45.969 -48.313 33.642 -16.403 -17.239 31.449 -15.333 -16.115 24 O 17 0.0 0.0 1.0 0.9684 -0.2494 0.0 0.2494 0.9684 0.0 -1.303 0.6353 0.6677 94.282 -45.969 -48.313 33.642 -16.403 -17.239 31.449 -15.333 -16.115 25 O 17 1.55117732e-08 -6.89226454e-13 -8.40925517e-15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 6 6 7 6 6 6 6 6 6 6 6 7 6 6 1 1 1 1 1 1 7 7 8 8 8 8 0.013461295 0.007674286 0.000000000 0.006271322 0.014733840 0.000000000 0.035995779 -0.022316905 0.000000000 0.013699520 -0.041087544 0.000000000 -0.067386939 0.020619266 0.000000000 -0.012179213 -0.040178109 0.000000000 -0.009066698 0.017225323 0.000000000 0.009066698 -0.017225323 0.000000000 0.012179213 0.040178109 0.000000000 0.067386939 -0.020619266 0.000000000 -0.013699520 0.041087544 0.000000000 -0.035995779 0.022316905 0.000000000 -0.006271322 -0.014733840 0.000000000 -0.013461295 -0.007674286 0.000000000 0.022624762 0.059542274 0.000000000 -0.022624762 -0.059542274 0.000000000 0.029800148 -0.052146483 0.000000000 0.030389232 0.052070239 0.000000000 -0.030389232 -0.052070239 0.000000000 -0.029800148 0.052146483 0.000000000 0.003020704 0.102220848 0.000000000 -0.003020704 -0.102220848 0.000000000 0.115222497 -0.069697838 0.000000000 -0.115586444 -0.066742488 0.000000000 0.115586444 0.066742488 0.000000000 -0.115222497 0.069697838 0.000000000 0.115586444 0.042056162 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) Direct -979.611799104129 -979.611830145295 -979.611830145336 -0.000031041166 -0.000000000040 -979.611830145 2.1571 (Enter /aplic/Gaussian/g09d01_prebuilt/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.239994 -19.239993 -19.236722 -19.236722 -14.632853 -14.632853 -14.409991 -14.409988 -10.331527 -10.331519 -10.311567 -10.311558 -10.291946 -10.291946 -10.289089 -10.289083 -10.277689 -10.277689 -10.276732 -10.276731 -1.286202 -1.286160 -1.105504 -1.105377 -1.038617 -1.029781 -0.922343 -0.903343 -0.844829 -0.832240 -0.815753 -0.811664 -0.761257 -0.711346 -0.692309 -0.648628 -0.620633 -0.615991 -0.603948 -0.584122 -0.577496 -0.574790 -0.570928 -0.553827 -0.549627 -0.541787 -0.535500 -0.499339 -0.486631 -0.477943 -0.463364 -0.459428 -0.454666 -0.450178 -0.438399 -0.429915 -0.381787 -0.380123 -0.355355 -0.345978 -0.343230 -0.340053 -0.325644 -0.320094 -0.318157 -0.316637 -0.314755 -0.294788 -0.263025 -0.254050 -0.129653 -0.100585 -0.059560 0.000959 0.020286 0.055520 0.056467 0.060970 0.061138 0.075692 0.092031 0.112067 0.113268 0.118937 0.126254 0.150045 0.187698 0.194435 0.196309 0.213583 0.237073 0.242722 0.251490 0.255426 0.263732 0.268520 0.293672 0.297384 0.311427 0.324323 0.331870 0.340889 0.342361 0.356897 0.359379 0.363128 0.366881 0.382409 0.389550 0.389556 0.399729 0.403661 0.434933 0.441644 0.442779 0.446184 0.446525 0.459223 0.463785 0.464721 0.481557 0.490464 0.509439 0.520109 0.521229 0.533318 0.556032 0.559794 0.582274 0.584345 0.593843 0.594695 0.608821 0.621236 0.628650 0.644227 0.647947 0.648700 0.653629 0.666160 0.676907 0.690922 0.700881 0.710683 0.713547 0.724352 0.730891 0.734528 0.746919 0.763590 0.770056 0.774201 0.777393 0.793790 0.817662 0.821551 0.826734 0.831224 0.848285 0.853011 0.854772 0.857446 0.872261 0.886020 0.892102 0.908337 0.918700 0.919774 0.923180 0.963867 0.967337 0.977835 0.987076 1.028493 1.039399 1.045156 1.056348 1.058707 1.067898 1.087091 1.091658 1.106239 1.121045 1.128541 1.149139 1.164520 1.173404 1.182131 1.194155 1.209939 1.217847 1.237919 1.279049 1.297364 1.298104 1.300087 1.314801 1.316240 1.383927 1.387615 1.395713 1.433294 1.448970 1.449652 1.461085 1.466535 1.470558 1.485518 1.518459 1.528304 1.565834 1.585029 1.605021 1.607719 1.610893 1.626517 1.634621 1.653109 1.693803 1.696656 1.697402 1.698351 1.701101 1.743405 1.765667 1.770851 1.784716 1.823414 1.826476 1.850809 1.855716 1.858187 1.877128 1.902185 1.923572 1.933688 1.940658 1.997634 2.011465 2.019659 2.039330 2.088185 2.123446 2.141031 2.142651 2.172430 2.184823 2.208890 2.212053 2.241921 2.242352 2.242778 2.261276 2.283918 2.288331 2.310281 2.370470 2.385895 2.405127 2.417815 2.432367 2.443127 2.466562 2.502286 2.510878 2.512630 2.547649 2.566581 2.569764 2.613154 2.636619 2.640917 2.655995 2.664603 2.676517 2.745900 2.753397 2.787107 2.797296 2.804520 2.822066 2.831453 2.845348 2.873523 2.877989 2.881303 2.891169 2.897529 2.910569 2.924037 2.929895 2.946713 2.972462 2.995474 2.997094 3.033188 3.060423 3.112535 3.119731 3.138076 3.175451 3.180190 3.189620 3.227026 3.250678 3.260744 3.267292 3.291642 3.335293 3.346266 3.355975 3.364268 3.366446 3.397311 3.398318 3.401475 3.404442 3.421320 3.496710 3.535148 3.639296 3.647965 3.701750 3.716148 3.717923 3.744222 3.757214 3.769918 3.784897 3.815574 3.835746 3.846681 3.847087 3.938001 4.017742 4.213899 4.374256 4.419854 4.459434 4.514697 4.583820 4.673620 4.696236 4.794829 4.860466 4.862468 4.875998 4.877542 4.998544 5.001578 5.044043 5.047685 5.128691 5.171041 5.624230 5.643418 6.093114 6.100916 23.408900 23.511803 23.647286 23.726978 23.905188 23.916475 24.042159 24.069036 24.157782 24.166950 24.203558 24.206471 35.526722 35.527479 35.715060 35.737218 49.969053 49.983048 50.113675 50.119241 29.148974 29.149172 29.150364 29.150377 22.077382 22.077416 22.065496 22.065896 15.965697 15.966438 15.971628 15.972510 15.971578 15.971585 15.970154 15.970708 15.966006 15.966013 15.965069 15.965219 2.560488 2.561331 2.850228 2.855195 1.733070 1.789770 1.715570 1.792633 1.766217 1.640403 1.946969 1.794043 1.736767 1.862951 2.041256 1.633017 2.258753 1.595225 1.611386 2.325439 1.688085 1.751145 1.632934 1.944671 1.508171 2.442535 2.374954 1.522940 1.132058 1.620881 1.114351 1.415826 1.618562 1.608312 1.545407 1.556427 1.191133 1.313218 2.125608 2.277583 2.253186 2.402485 2.452479 2.406427 1.609525 1.221098 2.351980 2.421927 1.591458 1.357098 1.415973 2.140490 2.696324 2.202304 1.691758 0.728479 0.743819 1.682941 1.643921 1.449387 0.769595 1.532049 1.504462 1.001693 1.785647 2.091352 2.022816 1.466125 1.700575 2.249289 1.916020 1.830900 1.367050 1.767723 2.401361 2.034681 2.449310 1.533063 1.474354 1.753743 1.386530 1.261761 2.394897 1.637027 1.452383 2.550288 1.341788 2.144368 1.365357 2.644603 2.161457 1.361295 2.381834 1.415546 1.416746 2.266995 2.328076 2.645937 2.435718 1.904616 1.570200 1.955066 2.158152 2.537769 1.508416 1.638597 2.525868 1.492570 2.365667 2.357853 2.104146 2.401663 1.647084 2.178196 2.315886 1.867806 2.385660 2.105822 2.266895 2.332019 2.385244 1.857641 2.340370 1.929183 2.461056 1.949229 2.495360 2.262765 2.166836 2.909886 1.836676 2.421222 2.573598 2.532200 2.336453 2.177074 2.510561 2.482790 2.375453 2.504690 2.167082 2.442382 2.402595 2.434120 2.194182 2.339719 2.010327 2.331198 2.163763 2.314771 1.764732 2.224888 2.431226 2.296302 2.281586 2.064736 2.122565 2.063026 2.063773 2.137365 2.167341 2.132630 2.089403 2.195215 2.279579 2.208228 2.170111 2.616513 2.238373 2.658481 2.579788 2.680625 2.505504 2.395006 2.340838 2.348816 2.812605 2.833578 2.858617 2.717338 3.021566 3.090586 2.548812 2.950764 2.608314 2.725207 2.667103 2.994138 3.716474 2.667112 3.764359 2.879582 3.264333 3.902883 3.101964 3.223445 3.029758 3.406393 3.156336 3.222136 3.566544 3.132107 3.172083 3.271383 3.323136 2.974175 3.518095 3.121086 3.403095 3.443164 3.510617 3.351597 3.216685 3.645000 3.321591 3.201859 3.708246 3.407574 3.779258 3.761808 3.841456 3.738527 3.543865 3.714056 4.001662 4.011412 4.243258 4.443865 4.115100 4.207731 3.654552 4.192451 4.252246 4.272646 4.098430 4.309635 4.212041 4.589785 4.381627 4.549624 4.363218 4.364984 4.410346 4.404506 4.445321 4.526023 5.564597 4.620079 6.073710 5.828090 4.785070 4.801277 4.511871 5.906263 4.853169 5.616414 5.770234 5.407614 4.615356 4.906120 4.884782 5.492091 4.814597 6.131925 5.072397 6.301851 4.738336 4.747569 4.724970 6.211886 5.446366 4.762963 6.365404 5.587173 6.127802 6.341385 5.524563 6.327491 5.463744 5.605329 5.884395 6.558281 6.732413 6.912381 6.332768 6.299477 6.544907 6.348054 6.356879 7.077251 6.700019 7.094943 6.956814 5.271775 5.267240 7.081031 6.906169 6.857816 6.041096 5.937385 7.150543 7.202758 6.936473 7.177934 7.524555 8.494046 8.495746 6.788460 6.640589 7.540221 8.873489 8.902165 7.439987 7.495809 8.109587 7.910504 8.263260 8.973857 9.702055 10.362923 8.936638 9.509243 9.711050 8.195490 11.679724 11.679962 11.686269 11.684980 11.742594 11.684205 11.683095 11.667338 9.604306 9.627153 11.670913 11.617113 11.703676 11.719907 60.151856 60.182710 60.243723 60.264482 60.325796 60.339896 60.362322 60.392013 60.428883 60.427232 60.418415 60.421447 88.994880 88.994672 89.010849 89.014263 123.728657 123.723143 123.679646 123.677985 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -19.238200 -19.238199 -19.236296 -19.236295 -14.633520 -14.633520 -14.403598 -14.403596 -10.324956 -10.324949 -10.314553 -10.314543 -10.294998 -10.294998 -10.291588 -10.291582 -10.271158 -10.271157 -10.271128 -10.271128 -1.285038 -1.284999 -1.103401 -1.103279 -1.032649 -1.022809 -0.914250 -0.893688 -0.834844 -0.826039 -0.803507 -0.803149 -0.753300 -0.706118 -0.687123 -0.645957 -0.617896 -0.611298 -0.600711 -0.582386 -0.571520 -0.569321 -0.567478 -0.550461 -0.545582 -0.539959 -0.533883 -0.495491 -0.478023 -0.474105 -0.457010 -0.452997 -0.449684 -0.446834 -0.435506 -0.426095 -0.359919 -0.353140 -0.350739 -0.342480 -0.331922 -0.330610 -0.324713 -0.318514 -0.309258 -0.302015 -0.290277 -0.282907 -0.166758 -0.158447 -0.092425 -0.082276 -0.049514 0.020395 0.023940 0.058952 0.059309 0.078040 0.078264 0.078851 0.094339 0.116961 0.117267 0.121486 0.130300 0.159350 0.185710 0.195548 0.195645 0.218256 0.240563 0.247501 0.253681 0.260408 0.264816 0.271781 0.294945 0.299633 0.317975 0.331710 0.342806 0.345553 0.348205 0.362481 0.365780 0.367667 0.383906 0.386320 0.391048 0.403743 0.411215 0.419526 0.436246 0.449025 0.449738 0.455079 0.455239 0.462542 0.466138 0.467518 0.493979 0.494324 0.509801 0.522729 0.531876 0.536217 0.557494 0.558916 0.586953 0.588502 0.598378 0.599946 0.608411 0.623973 0.632858 0.643111 0.652858 0.652988 0.657584 0.672933 0.681740 0.698887 0.702234 0.717604 0.725891 0.734184 0.738732 0.738825 0.750653 0.769218 0.776353 0.777438 0.779400 0.795589 0.820522 0.825503 0.831882 0.834799 0.851342 0.855918 0.857624 0.864404 0.878947 0.886541 0.894818 0.914012 0.922998 0.925309 0.925474 0.966936 0.968341 0.978650 0.992023 1.030954 1.041600 1.055811 1.059681 1.067642 1.078251 1.093347 1.093482 1.113051 1.123706 1.138303 1.152669 1.173809 1.185252 1.186829 1.202382 1.210956 1.220691 1.243538 1.281407 1.299807 1.318462 1.318486 1.320090 1.321033 1.388449 1.392385 1.400489 1.437041 1.454331 1.460462 1.470229 1.474726 1.482710 1.491660 1.518706 1.542842 1.569225 1.590438 1.607335 1.609695 1.617728 1.631958 1.642348 1.660812 1.698980 1.699014 1.705717 1.705989 1.712189 1.747168 1.767239 1.773782 1.790392 1.819536 1.826673 1.853670 1.864942 1.867550 1.884402 1.910674 1.931925 1.942161 1.943069 2.006087 2.014703 2.022724 2.044432 2.096744 2.132273 2.143193 2.152481 2.172391 2.186218 2.211150 2.213827 2.243266 2.243971 2.251673 2.260864 2.285340 2.290623 2.311353 2.384399 2.388924 2.408012 2.427628 2.435182 2.451731 2.472177 2.513381 2.513568 2.514268 2.558125 2.580200 2.585951 2.633459 2.639261 2.645370 2.669436 2.678267 2.684044 2.751304 2.769904 2.792882 2.800758 2.811671 2.825957 2.835326 2.848676 2.879282 2.880495 2.886149 2.895046 2.902511 2.912504 2.931146 2.937442 2.948919 2.975484 2.997028 2.997747 3.031170 3.061950 3.113768 3.125185 3.144863 3.177311 3.182465 3.191934 3.229385 3.254546 3.263781 3.268294 3.293757 3.337161 3.350085 3.358990 3.367469 3.370044 3.400112 3.401099 3.405759 3.407902 3.425299 3.498500 3.536548 3.640897 3.649903 3.702910 3.717993 3.718888 3.747276 3.758241 3.770417 3.785873 3.817599 3.850108 3.860744 3.873535 3.939501 4.019648 4.217854 4.378081 4.423900 4.461107 4.514943 4.586869 4.677755 4.700100 4.795755 4.865142 4.866877 4.881645 4.882933 4.999341 5.002454 5.044729 5.048467 5.131951 5.173745 5.625876 5.645139 6.093548 6.101347 23.411413 23.514768 23.650232 23.729543 23.907608 23.920162 24.043393 24.068984 24.158682 24.167966 24.204504 24.207187 35.526305 35.526947 35.720757 35.743035 49.969999 49.983961 50.114696 50.120228 29.151841 29.152033 29.151087 29.151102 22.076604 22.076639 22.075977 22.076357 15.976371 15.977078 15.967071 15.967975 15.967254 15.967261 15.966464 15.967029 15.974224 15.974338 15.977172 15.977203 2.561063 2.561860 2.845889 2.850532 1.707352 1.765298 1.701240 1.790480 1.770366 1.652064 1.982551 1.866417 1.679112 1.884160 1.964429 1.629023 2.278704 1.572985 1.652873 2.276215 1.720071 1.772563 1.645677 1.934508 1.524194 2.457738 2.345310 1.506130 1.075634 1.614531 1.420075 1.608483 1.071470 1.597882 1.527929 1.541175 1.136295 1.259259 2.151841 2.312431 2.389725 2.419238 2.463962 2.512183 2.213549 1.212825 2.389407 1.411052 1.609822 1.413684 1.346453 2.153896 2.614753 2.003652 1.744579 0.710715 0.759880 1.405814 1.646024 1.612390 0.763974 1.479444 1.263545 0.986638 2.028313 2.080756 2.133365 1.600866 1.420741 2.244871 1.699465 2.024321 1.458146 1.759061 2.431117 2.072186 2.451214 1.564822 1.534497 1.818946 1.779309 2.083076 1.275210 1.693805 1.435201 2.476968 2.216882 1.371734 2.588771 2.035731 1.407374 1.404747 2.371524 2.261484 2.428222 1.451531 1.477103 2.584563 1.859266 2.417728 1.960887 1.578583 2.179292 2.536765 1.525823 1.634557 1.486731 2.498839 2.351805 2.337986 2.454510 2.118542 1.640698 2.201950 2.328393 1.854494 2.107343 2.395477 2.275031 2.353708 2.379524 1.865550 2.361770 2.452420 1.981185 2.484552 2.266708 1.992422 2.163721 2.931883 1.851349 2.391714 2.553626 2.516613 2.454862 2.043214 2.291884 2.694098 2.376858 2.513304 2.193712 2.448551 2.413914 2.424113 2.198721 2.331344 2.011412 2.345091 2.151801 2.301189 1.743827 2.243179 2.443711 2.297874 2.288620 2.058811 2.119392 2.069688 2.065694 2.151331 2.165775 2.130162 2.089749 2.200142 2.284903 2.229075 2.614550 2.179586 2.237039 2.660020 2.576701 2.672661 2.524106 2.388823 2.333772 2.808617 2.834857 2.343196 2.841085 2.666397 3.077802 3.097785 2.968073 2.586378 2.711144 2.616588 2.897761 2.770053 3.726647 2.672076 3.817922 2.878691 3.231198 3.930691 3.104929 3.199943 3.060575 3.430843 3.320100 3.120053 3.206662 3.605564 2.978591 3.238450 2.987413 3.328664 3.530888 3.110666 3.371325 3.489712 3.466114 3.351507 3.217006 3.626118 3.321150 3.703502 3.199341 3.396618 3.771990 3.754023 3.862626 3.740792 3.540098 4.001446 3.708852 4.025704 4.254213 4.445083 4.107997 4.196632 4.206837 3.641705 4.231143 4.282554 4.103014 4.313806 4.213480 4.580621 4.379479 4.605543 4.346341 4.378767 4.394323 4.455180 4.414220 4.523563 5.534399 4.625360 6.085258 5.827729 4.779049 4.790440 4.524121 4.851076 5.912962 5.607089 5.552281 5.502250 4.607481 4.954674 4.903982 5.580531 4.815040 5.067074 6.132678 6.293178 4.738889 4.758651 4.715563 5.444735 6.212006 4.763095 6.357898 5.598565 6.145899 6.322634 5.517433 6.308917 5.471547 5.619529 5.880112 6.572055 6.748837 6.874118 6.320200 6.264017 6.566939 6.370954 6.356222 7.080032 6.680510 7.059807 6.998427 5.271997 5.267858 7.082736 6.926577 6.858939 6.050779 5.943984 7.137531 7.195390 6.933513 7.185751 7.520723 8.472134 8.485978 6.785673 6.647707 7.541967 7.433784 8.910976 8.928427 7.488895 8.104988 7.907352 8.269056 8.977243 9.727910 10.359715 8.905311 9.503328 9.707694 8.199269 11.684448 11.684878 11.690246 11.689097 11.743199 11.685510 11.685292 11.668505 9.604383 9.631708 11.666825 11.612516 11.704118 11.720375 60.149299 60.179660 60.240858 60.261580 60.323031 60.337149 60.361031 60.391683 60.427647 60.425726 60.417101 60.420122 88.994952 88.994848 89.005851 89.009147 123.727809 123.722318 123.678745 123.677110 9.768296851033D+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C N C C C C C C C C N C C H H H H H H N N O O O O 13 13 14 13 13 13 13 13 13 13 13 14 13 13 1 1 1 1 1 1 14 14 17 17 17 17 0.02728 -0.03906 0.02690 0.02596 -0.02838 -0.02727 0.03957 0.03957 -0.02727 -0.02838 0.02596 0.02690 -0.03906 0.02728 -0.00566 -0.00566 -0.00691 -0.00683 -0.00683 -0.00691 -0.01734 -0.01734 0.00324 -0.00082 -0.00082 0.00324 15.33222 -21.95778 4.34612 14.59349 -15.95084 -15.32721 22.24057 22.24057 -15.32721 -15.95084 14.59349 4.34612 -21.95778 15.33222 -12.65803 -12.65803 -15.44661 -15.26801 -15.26801 -15.44661 -2.80120 -2.80120 -0.98161 0.24724 0.24724 -0.98161 5.47092 -7.83508 1.55081 5.20732 -5.69166 -5.46913 7.93599 7.93599 -5.46913 -5.69166 5.20732 1.55081 -7.83508 5.47092 -4.51670 -4.51670 -5.51174 -5.44800 -5.44800 -5.51174 -0.99954 -0.99954 -0.35026 0.08822 0.08822 -0.35026 5.11428 -7.32433 1.44971 4.86786 -5.32063 -5.11261 7.41865 7.41865 -5.11261 -5.32063 4.86786 1.44971 -7.32433 5.11428 -4.22227 -4.22227 -5.15244 -5.09286 -5.09286 -5.15244 -0.93438 -0.93438 -0.32743 0.08247 0.08247 -0.32743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 -0.240450 0.097469 -0.326315 -0.198742 0.116682 0.096274 -0.233360 -0.233360 0.096274 0.116682 -0.198742 -0.326315 0.097469 -0.240450 -0.015020 -0.015020 -0.014102 -0.006597 -0.006597 -0.014102 0.021304 0.021304 -0.134644 -0.033895 -0.033895 -0.134644 -0.236024 0.080987 -0.334377 -0.201640 0.086864 0.065675 -0.236997 -0.236997 0.065675 0.086864 -0.201640 -0.334377 0.080987 -0.236024 0.020460 0.020460 0.018866 0.011259 0.011259 0.018866 0.009250 0.009250 -0.144384 -0.045066 -0.045066 -0.144384 0.476474 -0.178456 0.660691 0.400382 -0.203547 -0.161949 0.470357 0.470357 -0.161949 -0.203547 0.400382 0.660691 -0.178456 0.476474 -0.005440 -0.005440 -0.004765 -0.004662 -0.004662 -0.004765 -0.030554 -0.030554 0.279027 0.078961 0.078961 0.279027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 0.000659 0.001324 0.011114 -0.004530 0.001018 -0.003539 -0.000220 -0.000220 -0.003539 0.001018 -0.004530 0.011114 0.001324 0.000659 0.014869 0.014869 -0.024408 0.028808 0.028808 -0.024408 -0.001940 -0.001940 0.002441 -0.000745 -0.000745 0.002441 0.000000 0.000000 0.000002 -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 -0.000003 -0.000003 0.000003 0.000003 -0.000001 0.000000 0.000003 -0.000001 -0.000001 0.000011 0.000010 -0.000001 -0.000001 0.000003 0.000001 -0.000001 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000001 -0.000019 -0.000009 -0.000008 -0.000016 0.9896 -0.1442 0.0 0.1442 0.9896 0.0 0.0 0.0 1.0 -0.2405 -0.2359 0.4765 -32.279 -31.659 63.938 -11.518 -11.297 22.815 -10.767 -10.56 21.327 1 C 13 0.0 0.0 1.0 -0.0796 0.9968 0.0 0.9968 0.0796 0.0 -0.1785 0.0809 0.0976 -23.947 10.854 13.094 -8.545 3.873 4.672 -7.988 3.62 4.368 2 C 13 -0.574 0.8188 0.0 0.8188 0.574 0.0 0.0 0.0 1.0 -0.3422 -0.3185 0.6607 -13.197 -12.285 25.481 -4.709 -4.383 9.092 -4.402 -4.098 8.5 3 N 14 0.5897 0.8077 0.0 0.8077 -0.5897 0.0 0.0 0.0 1.0 -0.2049 -0.1954 0.4004 -27.502 -26.225 53.727 -9.813 -9.358 19.171 -9.174 -8.748 17.922 4 C 13 0.0 0.0 1.0 -0.0341 0.9994 0.0 0.9994 0.0341 0.0 -0.2035 0.0868 0.1167 -27.314 11.652 15.662 -9.746 4.158 5.589 -9.111 3.887 5.224 5 C 13 0.0 0.0 1.0 0.1134 0.9935 0.0 0.9935 -0.1134 0.0 -0.1619 0.0653 0.0967 -21.732 8.759 12.973 -7.755 3.125 4.629 -7.249 2.922 4.327 6 C 13 0.0601 0.9982 0.0 0.9982 -0.0601 0.0 0.0 0.0 1.0 -0.237 -0.2333 0.4704 -31.804 -31.313 63.117 -11.349 -11.173 22.522 -10.609 -10.445 21.054 7 C 13 0.0601 0.9982 0.0 0.9982 -0.0601 0.0 0.0 0.0 1.0 -0.237 -0.2333 0.4704 -31.804 -31.313 63.117 -11.349 -11.173 22.522 -10.609 -10.445 21.054 8 C 13 0.0 0.0 1.0 0.1134 0.9935 0.0 0.9935 -0.1134 0.0 -0.1619 0.0653 0.0967 -21.732 8.759 12.973 -7.755 3.125 4.629 -7.249 2.922 4.327 9 C 13 0.0 0.0 1.0 -0.0341 0.9994 0.0 0.9994 0.0341 0.0 -0.2035 0.0868 0.1167 -27.314 11.652 15.662 -9.746 4.158 5.589 -9.111 3.887 5.224 10 C 13 0.5897 0.8077 0.0 0.8077 -0.5897 0.0 0.0 0.0 1.0 -0.2049 -0.1954 0.4004 -27.502 -26.225 53.727 -9.813 -9.358 19.171 -9.174 -8.748 17.922 11 C 13 -0.574 0.8188 0.0 0.8188 0.574 0.0 0.0 0.0 1.0 -0.3422 -0.3185 0.6607 -13.197 -12.285 25.481 -4.709 -4.383 9.092 -4.402 -4.098 8.5 12 N 14 0.0 0.0 1.0 -0.0796 0.9968 0.0 0.9968 0.0796 0.0 -0.1785 0.0809 0.0976 -23.947 10.854 13.094 -8.545 3.873 4.672 -7.988 3.62 4.368 13 C 13 0.9896 -0.1442 0.0 0.1442 0.9896 0.0 0.0 0.0 1.0 -0.2405 -0.2359 0.4765 -32.279 -31.659 63.938 -11.518 -11.297 22.815 -10.767 -10.56 21.327 14 C 13 0.9398 -0.3418 0.0 0.0 0.0 1.0 0.3418 0.9398 0.0 -0.0204 -0.0054 0.0259 -10.899 -2.903 13.802 -3.889 -1.036 4.925 -3.636 -0.968 4.604 15 H 1 0.9398 -0.3418 0.0 0.0 0.0 1.0 0.3418 0.9398 0.0 -0.0204 -0.0054 0.0259 -10.899 -2.903 13.802 -3.889 -1.036 4.925 -3.636 -0.968 4.604 16 H 1 0.8831 0.4692 0.0 0.0 0.0 1.0 -0.4692 0.8831 0.0 -0.0271 -0.0048 0.0318 -14.444 -2.542 16.986 -5.154 -0.907 6.061 -4.818 -0.848 5.666 17 H 1 0.805 -0.5933 0.0 0.0 0.0 1.0 0.5933 0.805 0.0 -0.0278 -0.0047 0.0325 -14.848 -2.487 17.335 -5.298 -0.888 6.186 -4.953 -0.83 5.782 18 H 1 0.805 -0.5933 0.0 0.0 0.0 1.0 0.5933 0.805 0.0 -0.0278 -0.0047 0.0325 -14.848 -2.487 17.335 -5.298 -0.888 6.186 -4.953 -0.83 5.782 19 H 1 0.8831 0.4692 0.0 0.0 0.0 1.0 -0.4692 0.8831 0.0 -0.0271 -0.0048 0.0318 -14.444 -2.542 16.986 -5.154 -0.907 6.061 -4.818 -0.848 5.666 20 H 1 0.0 0.0 1.0 0.155 0.9879 0.0 0.9879 -0.155 0.0 -0.0306 0.0089 0.0216 -1.178 0.345 0.833 -0.42 0.123 0.297 -0.393 0.115 0.278 21 N 14 0.0 0.0 1.0 0.155 0.9879 0.0 0.9879 -0.155 0.0 -0.0306 0.0089 0.0216 -1.178 0.345 0.833 -0.42 0.123 0.297 -0.393 0.115 0.278 22 N 14 -0.2302 0.9731 0.0 0.9731 0.2302 0.0 0.0 0.0 1.0 -0.145 -0.1341 0.279 10.489 9.701 -20.19 3.743 3.462 -7.204 3.499 3.236 -6.735 23 O 17 0.0663 0.9978 1.0E-4 0.9978 -0.0663 0.0 0.0 -1.0E-4 1.0 -0.0451 -0.0338 0.079 3.265 2.449 -5.714 1.165 0.874 -2.039 1.089 0.817 -1.906 24 O 17 0.0663 0.9978 1.0E-4 0.9978 -0.0663 0.0 0.0 -1.0E-4 1.0 -0.0451 -0.0338 0.079 3.265 2.449 -5.714 1.165 0.874 -2.039 1.089 0.817 -1.906 25 O 17 PT61717.400S 2023-06-16T13:53:42.000 -1.48361323e-11 2.01133332e-10 -3.06947495e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -78.7103 -141.6568 -110.9001 11.9674 -0.0001 -0.0004 31.7121 -31.2344 -0.4777 11.9674 -0.0001 -0.0004 -1165.7923 0.0000 0.0000 -699.3678 118.1674 -0.0007 -547.5200 0.0000 -0.0001 -0.0018 -14157.7857 -3199.2921 -107.9999 987.6514 -0.0050 64.8203 -0.0054 -0.0003 -0.0007 -4531.1879 -3390.9708 -442.2115 -0.0096 -0.0010 -0.1573 0 -979.6118301 2.15713 0. 2.013054 0.0 9.808E-5 23.5771459,-23.2220187,-0.3551273,8.8974595,-0.0000634,-0.0002713 C01 [X(C12H6N4O4)] 0. 0. -0.0000031 0.000065800 0.000097922 -0.000000005 0.000240561 -0.000111478 -0.000000003 0.000021801 -0.000086307 -0.000000037 -0.000115766 0.000163719 0.000000014 -0.000257707 -0.000012324 -0.000000599 -0.000098534 0.000105245 0.000000567 -0.000205453 0.000099097 -0.000001293 0.000205453 -0.000099097 0.000001118 0.000098534 -0.000105245 -0.000000599 0.000257707 0.000012324 0.000000560 0.000115766 -0.000163719 -0.000000020 -0.000021801 0.000086307 0.000000026 -0.000240561 0.000111478 0.000000005 -0.000065800 -0.000097922 0.000000003 -0.000014799 -0.000064585 -0.000000005 0.000014799 0.000064585 0.000000006 0.000017905 -0.000009176 0.000000003 0.000035524 -0.000017346 -0.000000002 -0.000035524 0.000017346 0.000000002 -0.000017905 0.000009176 -0.000000003 0.000104956 -0.000180215 0.000007722 -0.000104956 0.000180215 -0.000006742 0.000072263 0.000102487 -0.000002826 -0.000134497 0.000140471 -0.000002836 0.000134497 -0.000140471 0.000002475 -0.000072263 -0.000102487 0.000002466 264.1528 AuxInfo=1/0/N:1,14,4,11,2,13,6,9,5,10,8,7,3,12,22,21,25,26,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26C3C3N2C3C3C3C3C3C3C3C3N2C3C3HHHHHHNNO1O1O1O1/rB:s1;s2;s2;s3;s4s5;s5;s6;s7;s8s9;s9;s10;s11s12;s13;s4;s11;s1;s1;s14;s14;s7;s8;s21;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;