Gaussian 16 GINC-ATLAS-217 JLARANJEIRA Ger calculation with scalingfactor= 0.952 ES64L-G16RevC.01 13-Mar-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 16 16 28 28 296 (5D, 7F) def2TZVP 11 C2V[X(C8H8)] RPBEPBE def2TZVP FOpt #p opt=(tight,calcfc) symmetry=(loose,follow) def2tzvp pbepbe EmpiricalDispersion=GD3BJ freq=hpmodes 96.0856 0 1 AuxInfo=1/0/N:5,7,13,11,3,4,2,1/E:(1,2,3,4)(5,6,7,8)/CRV:1.3,2.3,3.3,4.3/rA:16nCCCCC3HC3HHHC3HC3HHH/rB:s1;s2;s1s3;s3;s3;s4s5;s4;s5;s7;s1;s1;s2s11;s2;s13;s11;/rC:-.7908,-.778,.6576;-.7908,.778,.6576;.7908,.778,.6576;.7908,-.778,.6576;1.4944,.6676,-.6691;1.251,1.3495,1.4606;1.4944,-.6676,-.6691;1.251,-1.3495,1.4606;1.8142,1.4086,-1.3913;1.8142,-1.4086,-1.3913;-1.4944,-.6676,-.6691;-1.251,-1.3495,1.4606;-1.4944,.6676,-.6691;-1.251,1.3495,1.4606;-1.8142,1.4086,-1.3913;-1.8142,-1.4086,-1.3913; /scratch/bochen/Gaussian16/g16/g16 Output=benzene.log chk=benzene.chk nprocshared=12 #p opt=(tight,calcfc) symmetry=(loose,follow) def2tzvp pbepbe Empirica 1/7=10,10=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=4,18=3,40=1/2 3/5=44,7=101,11=2,25=1,30=1,71=2,74=1009,124=41,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/7=10,10=4,18=20,19=15,26=3/3(2) 2/9=110,15=5/2 99//99 2/9=110,15=5/2 3/5=44,7=101,11=2,25=1,30=1,71=1,74=1009,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/7=10,18=20,19=15,26=3/3(-5) 2/9=110,15=5/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Ger calculation with scalingfactor = 0.952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 1 12 1 1 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 1 1 0 1 0 1 1 1 -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 /scratch/bochen/Gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 3 3 3 4 4 5 5 7 11 11 13 2 4 11 12 3 13 14 4 5 6 7 8 7 9 10 13 16 15 1.5559 1.5816 1.5058 1.0878 1.5816 1.5058 1.0878 1.5559 1.5058 1.0878 1.5058 1.0878 1.3352 1.083 1.083 1.3352 1.083 1.083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 4 4 11 1 1 1 3 3 13 2 2 2 4 4 5 1 1 1 3 3 7 3 3 7 4 4 5 1 1 13 2 2 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 11 11 11 13 13 13 4 11 12 11 12 12 3 13 14 13 14 14 4 5 6 5 6 6 3 7 8 7 8 8 7 9 9 5 10 10 13 16 16 11 15 15 90.0 85.7962 121.6993 117.856 115.0263 119.4238 90.0 85.7962 121.6993 117.856 115.0263 119.4238 90.0 117.856 115.0263 85.7962 121.6993 119.4238 90.0 117.856 115.0263 85.7962 121.6993 119.4238 94.2038 132.4807 133.1741 94.2038 132.4807 133.1741 94.2038 132.4807 133.1741 94.2038 132.4807 133.1741 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D65 D66 D67 D68 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 2 2 4 4 12 12 1 1 1 13 13 13 14 14 14 1 1 3 3 14 14 2 2 2 5 5 5 6 6 6 2 2 4 4 6 6 1 1 3 3 8 8 3 3 9 9 1 1 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 11 11 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 13 13 13 13 3 13 14 3 13 14 3 13 14 3 7 8 3 7 8 3 7 8 13 16 13 16 13 16 4 5 6 4 5 6 4 5 6 11 15 11 15 11 15 1 7 8 1 7 8 1 7 8 7 9 7 9 7 9 5 10 5 10 5 10 4 10 4 10 2 15 2 15 0.0 117.9377 -119.8155 -117.9377 0.0 122.2468 119.8155 -122.2468 0.0 0.0 -85.244 125.444 85.244 0.0 -149.312 -125.444 149.312 0.0 0.0 175.9925 -87.7738 88.2188 124.2947 -59.7128 0.0 85.244 -125.444 -85.244 0.0 149.312 125.444 -149.312 0.0 0.0 -175.9925 87.7738 -88.2188 -124.2947 59.7128 0.0 117.9377 -119.8155 -117.9377 0.0 122.2468 119.8155 -122.2468 0.0 -87.7738 88.2188 0.0 175.9925 124.2947 -59.7128 87.7738 -88.2188 0.0 -175.9925 -124.2947 59.7128 0.0 175.9472 -175.9472 0.0 0.0 175.9472 -175.9472 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 84 84 84 84 A1 A2 B1 B2 74 74 74 74 A1 A2 B1 B2 472 336 348.3736824810 4 4.00e+00 60 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. One-electron integral symmetry used in STVInt 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 21936 LenC2= 7207 LenP2D= 18044. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 296 RedAO= T EigKep= 1.22D-05 NBF= 74 74 74 74 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 74 74 74 74 Berny optimization. local minimum Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00443 0.00803 0.00828 0.00933 0.00970 0.01279 0.01438 0.02136 0.02290 0.02778 0.02797 0.03487 0.03792 0.03832 0.04503 0.06298 0.08038 0.08044 0.08448 0.08959 0.08996 0.09036 0.09048 0.09915 0.15472 0.17202 0.17614 0.18954 0.19216 0.21293 0.27773 0.29338 0.34240 0.34245 0.34317 0.34395 0.35545 0.35667 0.35896 0.35924 0.48063 0.48735 -1.13121998e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 D65 D66 D67 D68 2.95752 3.01644 2.85203 2.07268 3.01644 2.85203 2.07268 2.95752 2.85203 2.07268 2.85203 2.07268 2.55111 2.06389 2.06389 2.55111 2.06389 2.06389 1.57080 1.49949 2.12643 2.04746 2.00391 2.09350 1.57080 1.49949 2.12643 2.04746 2.00391 2.09350 1.57080 2.04746 2.00391 1.49949 2.12643 2.09350 1.57080 2.04746 2.00391 1.49949 2.12643 2.09350 1.64211 2.31196 2.32601 1.64211 2.31196 2.32601 1.64211 2.31196 2.32601 1.64211 2.31196 2.32601 0.00000 2.04877 -2.08750 -2.04877 0.00000 2.14692 2.08750 -2.14692 0.00000 0.00000 -1.49052 2.19093 1.49052 -0.00000 -2.60174 -2.19093 2.60174 0.00000 0.00000 3.06326 -1.53390 1.52936 2.17629 -1.04364 0.00000 1.49052 -2.19093 -1.49052 0.00000 2.60174 2.19093 -2.60174 -0.00000 0.00000 -3.06326 1.53390 -1.52936 -2.17629 1.04364 0.00000 2.04877 -2.08750 -2.04877 0.00000 2.14692 2.08750 -2.14692 0.00000 -1.53390 1.52936 0.00000 3.06326 2.17629 -1.04364 1.53390 -1.52936 0.00000 -3.06326 -2.17629 1.04364 0.00000 3.06223 -3.06223 -0.00000 0.00000 3.06223 -3.06223 -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 0.00000 -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 -0.00000 -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 0.00000 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 -0.00000 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 -0.00000 -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 -0.00000 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 -0.00000 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 2.95752 3.01644 2.85203 2.07268 3.01644 2.85203 2.07268 2.95752 2.85203 2.07268 2.85203 2.07268 2.55111 2.06389 2.06389 2.55111 2.06389 2.06389 1.57080 1.49949 2.12643 2.04746 2.00391 2.09350 1.57080 1.49949 2.12643 2.04746 2.00391 2.09350 1.57080 2.04746 2.00391 1.49949 2.12643 2.09350 1.57080 2.04746 2.00391 1.49949 2.12643 2.09350 1.64211 2.31196 2.32601 1.64211 2.31196 2.32601 1.64211 2.31196 2.32601 1.64211 2.31196 2.32601 0.00000 2.04877 -2.08750 -2.04877 0.00000 2.14691 2.08750 -2.14691 0.00000 0.00000 -1.49052 2.19093 1.49052 0.00000 -2.60174 -2.19093 2.60174 0.00000 0.00000 3.06326 -1.53390 1.52936 2.17628 -1.04364 0.00000 1.49052 -2.19093 -1.49052 0.00000 2.60174 2.19093 -2.60174 0.00000 0.00000 -3.06326 1.53390 -1.52936 -2.17628 1.04364 0.00000 2.04877 -2.08750 -2.04877 0.00000 2.14691 2.08750 -2.14691 0.00000 -1.53390 1.52936 0.00000 3.06326 2.17628 -1.04364 1.53390 -1.52936 0.00000 -3.06326 -2.17628 1.04364 0.00000 3.06223 -3.06223 0.00000 0.00000 3.06223 -3.06223 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000003 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.998683e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 3 3 3 4 4 5 5 7 11 11 13 2 4 11 12 3 13 14 4 5 6 7 8 7 9 10 13 16 15 1.5651 1.5962 1.5092 1.0968 1.5962 1.5092 1.0968 1.5651 1.5092 1.0968 1.5092 1.0968 1.35 1.0922 1.0922 1.35 1.0922 1.0922 -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 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 2 2 2 4 4 11 1 1 1 3 3 13 2 2 2 4 4 5 1 1 1 3 3 7 3 3 7 4 4 5 1 1 13 2 2 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 11 11 11 13 13 13 4 11 12 11 12 12 3 13 14 13 14 14 4 5 6 5 6 6 3 7 8 7 8 8 7 9 9 5 10 10 13 16 16 11 15 15 90.0 85.9142 121.8354 117.3106 114.8155 119.949 90.0 85.9142 121.8354 117.3106 114.8155 119.949 90.0 117.3106 114.8155 85.9142 121.8354 119.949 90.0 117.3106 114.8155 85.9142 121.8354 119.949 94.0858 132.4658 133.2707 94.0858 132.4658 133.2707 94.0858 132.4658 133.2707 94.0858 132.4658 133.2707 -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 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 D65 D66 D67 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 2 2 4 4 12 12 1 1 1 13 13 13 14 14 14 1 1 3 3 14 14 2 2 2 5 5 5 6 6 6 2 2 4 4 6 6 1 1 3 3 8 8 3 3 9 9 1 1 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 11 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 13 13 13 3 13 14 3 13 14 3 13 14 3 7 8 3 7 8 3 7 8 13 16 13 16 13 16 4 5 6 4 5 6 4 5 6 11 15 11 15 11 15 1 7 8 1 7 8 1 7 8 7 9 7 9 7 9 5 10 5 10 5 10 4 10 4 10 2 15 2 0.0 117.3861 -119.6048 -117.3861 0.0 123.0092 119.6048 -123.0092 0.0 0.0 -85.4006 125.5308 85.4006 0.0 -149.0686 -125.5308 149.0686 0.0 0.0 175.512 -87.8862 87.6258 124.692 -59.7961 0.0 85.4006 -125.5308 -85.4006 0.0 149.0686 125.5308 -149.0686 0.0 0.0 -175.512 87.8862 -87.6258 -124.692 59.7961 0.0 117.3861 -119.6048 -117.3861 0.0 123.0092 119.6048 -123.0092 0.0 -87.8862 87.6258 0.0 175.512 124.692 -59.7961 87.8862 -87.6258 0.0 -175.512 -124.692 59.7961 0.0 175.4529 -175.4529 0.0 0.0 175.4529 -175.4529 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0164451730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:5,7,13,11,3,4,2,1/E:(1,2,3,4)(5,6,7,8)/CRV:1.3,2.3,3.3,4.3/rA:16nCCCCC3HC3HHHC3HC3HHH/rB:s1;s2;s1s3;s3;s3;s4s5;s4;s5;s7;s1;s1;s2s11;s2;s13;s11;/rC:-.7908,-.778,.6576;-.7908,.778,.6576;.7908,.778,.6576;.7908,-.778,.6576;1.4944,.6676,-.6691;1.2509,1.3495,1.4606;1.4944,-.6676,-.6691;1.2509,-1.3495,1.4606;1.8142,1.4086,-1.3913;1.8142,-1.4086,-1.3913;-1.4944,-.6676,-.6691;-1.2509,-1.3495,1.4606;-1.4944,.6676,-.6691;-1.2509,1.3495,1.4606;-1.8142,1.4086,-1.3913;-1.8142,-1.4086,-1.3913; 0.000000 1.555939 0.000000 2.218635 1.581580 0.000000 1.581580 2.218635 1.555939 0.000000 3.011962 2.644706 1.505818 2.084451 0.000000 3.056099 2.267188 1.087750 2.320087 2.249451 0.000000 2.644706 3.011962 2.084451 1.505818 1.335173 2.943428 0.000000 2.267188 3.056099 2.320087 1.087750 2.943428 2.699081 2.249451 0.000000 3.970546 3.373691 2.375546 3.166491 1.083035 2.907600 2.221365 4.007254 0.000000 3.373691 3.970546 3.166491 2.375546 2.221365 4.007254 1.083035 2.907600 2.817235 0.000000 1.505818 2.084451 3.011962 2.644706 3.273444 4.017629 2.988770 3.540848 3.972261 3.466607 0.000000 1.087750 2.320087 3.056099 2.267188 4.017629 3.680284 3.540848 2.501890 5.013571 4.187117 2.249451 0.000000 2.084451 1.505818 2.644706 3.011962 2.988770 3.540848 3.273444 4.017629 3.466607 3.972261 1.335173 2.943428 0.000000 2.320087 1.087750 2.267188 3.056099 3.540848 2.501890 4.017629 3.680284 4.187117 5.013571 2.943428 2.699081 2.249451 0.000000 3.166491 2.375546 3.373691 3.970546 3.466607 4.187117 3.972261 5.013571 3.628381 4.593687 2.221365 4.007254 1.083035 2.907600 0.000000 2.375546 3.166491 3.970546 3.373691 3.972261 5.013571 3.466607 4.187117 4.593687 3.628381 1.083035 2.907600 2.221365 4.007254 2.817235 0.000000 C8H8 C2V 4 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:5,7,13,11,3,4,2,1/E:(1,2,3,4)(5,6,7,8)/CRV:1.3,2.3,3.3,4.3/rA:16nCCCCC3HC3HHHC3HC3HHH/rB:s1;s2;s1s3;s3;s3;s4s5;s4;s5;s7;s1;s1;s2s11;s2;s13;s11;/rC:.7908,.778,.6576;.7908,-.778,.6576;-.7908,-.778,.6576;-.7908,.778,.6576;-1.4944,-.6676,-.6691;-1.2509,-1.3495,1.4606;-1.4944,.6676,-.6691;-1.2509,1.3495,1.4606;-1.8142,-1.4086,-1.3913;-1.8142,1.4086,-1.3913;1.4944,.6676,-.6691;1.2509,1.3495,1.4606;1.4944,-.6676,-.6691;1.2509,-1.3495,1.4606;1.8142,-1.4086,-1.3913;1.8142,1.4086,-1.3913; 4.0613259 2.3458130 2.2706432 -9.88948 -9.88943 -9.88941 -9.88936 -9.88020 -9.88018 -9.87956 -9.87954 -0.83147 -0.75611 -0.63678 -0.60727 -0.53868 -0.53580 -0.47298 -0.47025 -0.43019 -0.42738 -0.42090 -0.37541 -0.32253 -0.32102 -0.30690 -0.27178 -0.26071 -0.23684 -0.22676 -0.21466 -0.03514 -0.01824 0.03295 0.03517 0.04875 0.06649 0.07403 0.07783 0.08677 0.08995 0.10122 0.10754 0.13151 0.15176 0.16209 0.16221 0.16434 0.18858 0.19667 0.19913 0.22735 0.23283 0.23479 0.24171 0.27860 0.28822 0.29671 0.30468 0.31455 0.31479 0.31788 0.32254 0.33948 0.35798 0.35912 0.37400 0.37726 0.38221 0.38597 0.39738 0.40182 0.40547 0.41448 0.41812 0.43328 0.45266 0.45344 0.45440 0.47731 0.47808 0.54324 0.54721 0.56988 0.58209 0.58834 0.59600 0.64395 0.65199 0.67046 0.70201 0.77307 0.79176 0.80986 0.81198 0.81789 0.85248 0.85511 0.87321 0.89069 0.90389 0.92290 0.93771 0.97529 0.97851 0.99457 1.00884 1.01802 1.02722 1.02824 1.05877 1.06898 1.10119 1.10319 1.10502 1.12668 1.13735 1.17243 1.17708 1.20715 1.21921 1.22516 1.25185 1.25334 1.27034 1.31112 1.32502 1.34088 1.35126 1.41846 1.41975 1.42047 1.46897 1.49937 1.50634 1.51406 1.51931 1.53733 1.57753 1.60104 1.63066 1.64962 1.65158 1.65972 1.66719 1.71576 1.71966 1.73979 1.76008 1.77954 1.81068 1.82716 1.89385 1.92647 1.96743 1.98107 2.00887 2.01290 2.03399 2.05205 2.07540 2.12705 2.13829 2.18369 2.19696 2.20426 2.23166 2.25701 2.26231 2.26802 2.29076 2.33934 2.37938 2.40138 2.40650 2.40796 2.42234 2.43636 2.44265 2.47972 2.49457 2.52237 2.53371 2.53672 2.55704 2.58021 2.61320 2.61863 2.63873 2.66146 2.66274 2.71072 2.71193 2.72081 2.73883 2.74505 2.76761 2.78103 2.80089 2.81270 2.81348 2.85201 2.87597 2.88452 2.89858 2.92202 2.95752 2.97733 3.00908 3.02047 3.03702 3.04544 3.05648 3.07242 3.09835 3.10237 3.10479 3.13301 3.14184 3.16498 3.17755 3.17817 3.22405 3.22799 3.23385 3.26337 3.26686 3.26979 3.31601 3.32061 3.38761 3.40830 3.41422 3.43455 3.44487 3.47618 3.49547 3.51132 3.51256 3.58598 3.59337 3.59676 3.65227 3.70132 3.76174 3.76476 3.76930 3.81738 3.82437 3.82638 3.83006 3.86548 3.91052 3.94825 3.98259 4.01867 4.04325 4.06465 4.09483 4.11950 4.12126 4.13184 4.16024 4.19729 4.22327 4.24907 4.25317 4.34839 4.36881 4.37619 4.38518 4.45503 4.45751 4.46052 4.49707 4.52010 4.54544 4.56016 4.61039 4.63862 4.67620 4.78488 4.86178 4.88271 4.92639 4.99674 5.00208 5.16116 5.23903 5.26536 5.42296 21.90042 22.06879 22.06902 22.36007 22.38675 22.48009 22.49869 22.58312 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C H C H H H C H C H H H -0.010784 -0.010784 -0.010784 -0.010784 -0.170090 0.083719 -0.170090 0.083719 0.097155 0.097155 -0.170090 0.083719 -0.170090 0.083719 0.097155 0.097155 0.00000 -0.0000 0.0000 0.1899 0.1899 -49.9953 -45.2252 -45.6236 0.0000 0.0000 0.0000 -3.0473 1.7228 1.3244 0.0000 0.0000 0.0000 0.0000 -0.0000 1.7580 -0.0000 0.0000 -1.9086 0.0000 0.0000 -2.0130 -0.0000 -542.7636 -249.5754 -234.9267 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -117.3177 -113.0518 -70.0494 -0.0000 0.0000 0.0000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:5,7,13,11,3,4,2,1/E:(1,2,3,4)(5,6,7,8)/CRV:1.3,2.3,3.3,4.3/rA:16nCCCCC3HC3HHHC3HC3HHH/rB:s1;s2;s1s3;s3;s3;s4s5;s4;s5;s7;s1;s1;s2s11;s2;s13;s11;/rC:-.7981,-.7825,.6634;-.7981,.7825,.6634;.7981,.7825,.6634;.7981,-.7825,.6634;1.4906,.675,-.6732;1.2584,1.3611,1.4736;1.4906,-.675,-.6732;1.2584,-1.3611,1.4736;1.7992,1.4236,-1.4061;1.7992,-1.4236,-1.4061;-1.4906,-.675,-.6732;-1.2584,-1.3611,1.4736;-1.4906,.675,-.6732;-1.2584,1.3611,1.4736;-1.7992,1.4236,-1.4061;-1.7992,-1.4236,-1.4061; 0.000000 1.565053 0.000000 2.235476 1.596233 0.000000 1.596233 2.235476 1.565053 0.000000 3.024762 2.652618 1.509230 2.095371 0.000000 3.079101 2.284854 1.096815 2.337373 2.265738 0.000000 2.652618 3.024762 2.095371 1.509230 1.349989 2.967902 0.000000 2.284854 3.079101 2.337373 1.096815 2.967902 2.722150 2.265738 0.000000 3.987029 3.382357 2.386699 3.186282 1.092164 2.930743 2.244225 4.042256 0.000000 3.382357 3.987029 3.186282 2.386699 2.244225 4.042256 1.092164 2.930743 2.847227 0.000000 1.509230 2.095371 3.024762 2.652618 3.272569 4.038772 2.981147 3.554829 3.970406 3.452594 0.000000 1.096815 2.337373 3.079101 2.284854 4.038772 3.707407 3.554829 2.516896 5.039525 4.200742 2.265738 0.000000 2.095371 1.509230 2.652618 3.024762 2.981147 3.554829 3.272569 4.038772 3.452594 3.970406 1.349989 2.967902 0.000000 2.337373 1.096815 2.284854 3.079101 3.554829 2.516896 4.038772 3.707407 4.200742 5.039525 2.967902 2.722150 2.265738 0.000000 3.186282 2.386699 3.382357 3.987029 3.452594 4.200742 3.970406 5.039525 3.598474 4.588651 2.244225 4.042256 1.092164 2.930743 0.000000 2.386699 3.186282 3.987029 3.382357 3.970406 5.039525 3.452594 4.200742 4.588651 3.598474 1.092164 2.930743 2.244225 4.042256 2.847227 0.000000 0 0 0 0 -1 -1 -1 -1 -1 -1 1 1 1 1 1 1 96.0856 AuxInfo=1/0/N:1,2,3,7,11,4,5,13,8,12,6,14,10,16,9,15/E:(1,2,3,4,5,6,7,8)(9,10,11,12,13,14,15,16)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.2,10.2,11.2,12.2,13.2,14.2,15.2,16.2/rA:16nC6C6C6C6C6H2C6H2H2H2C6H2C6H2H2H2/rB:s1;s1;s2s3;s2s3;s2s3;s1s4s5;s1s4;s5;s7;s1s4s5s10;s1s4;s2s3s7s9s11;s2s3;s5s13;s7s11;/rC:.7981,.7825,.6628;.7981,-.7825,.6628;.7981,-.7825,.6628;.7981,.7825,.6628;.4906,-.675,-.6739;.2584,-1.3611,1.473;.4906,.675,-.6739;.2584,1.3611,1.473;.7992,-1.4236,-1.4067;.7992,1.4236,-1.4067;.4906,.675,-.6739;.2584,1.3611,1.473;.4906,-.675,-.6739;.2584,-1.3611,1.473;.7992,-1.4236,-1.4067;.7992,1.4236,-1.4067; 3.9948258 2.3368517 2.2606210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 335 335 335 335 335 MxSgAt= 16 MxSgA2= 16. 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. One-electron integral symmetry used in STVInt 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 21936 LenC2= 7207 LenP2D= 18020. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 296 RedAO= T EigKep= 1.27D-05 NBF= 74 74 74 74 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 74 74 74 74 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 335 335 335 335 335 MxSgAt= 16 MxSgA2= 16. 1 = 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B2)|(A2)|(B1)|(B1)|(A1) (B2)|(A2)|(B2)|(A1)|(A1)|(B1)|(A1)|(B1)|(A2)|(B2)|(B1)|(B2)|(A2)|(A2)|(B1)|(A1)|(B2)|(A1)|(A1)|(B1)|(A2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(A1)|(A2)|(B1)|(B2)|(B2)|(B1)|(A1)|(A2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(A2)|(A2)|(B1)|(B2)|(B2)|(A2)|(B1)|(A1)|(B2)|(A2)|(A2)|(B1)|(B2)|(A1)|(A2)|(B1)|(A1)|(A1)|(A2)|(B1)|(A1)|(A1)|(B1)|(B2)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(B1)|(A2)|(B2)|(A2)|(B2)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(A2)|(A2)|(B1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B2)|(A1)|(B1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B1)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(A2)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B1)|(A2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A2)|(B1)|(A1)|(A1)|(B2)|(B1)|(B2)|(B2)|(A1)|(A2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(A2)|(B1)|(A2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A2)|(B2)|(A2)|(B2)|(B1)|(A2)|(A2)|(B2)|(A2)|(A1)|(B1)|(A1)|(B1)|(B2)|(B2)|(A2)|(A2) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4713 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 104857600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 980000000 NMat= 12 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 12 NMatS0= 12 NMatT0= 0 NMatD0= 12 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 12 vectors produced by pass 0 Test12= 5.00D-14 6.67D-09 XBig12= 1.40D-01 1.43D-01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.00D-14 6.67D-09 XBig12= 6.26D-02 7.83D-02. 12 vectors produced by pass 2 Test12= 5.00D-14 6.67D-09 XBig12= 6.45D-03 1.24D-02. 12 vectors produced by pass 3 Test12= 5.00D-14 6.67D-09 XBig12= 2.54D-04 3.04D-03. 12 vectors produced by pass 4 Test12= 5.00D-14 6.67D-09 XBig12= 8.01D-06 3.40D-04. 12 vectors produced by pass 5 Test12= 5.00D-14 6.67D-09 XBig12= 2.15D-07 4.33D-05. 12 vectors produced by pass 6 Test12= 5.00D-14 6.67D-09 XBig12= 3.03D-09 7.11D-06. 8 vectors produced by pass 7 Test12= 5.00D-14 6.67D-09 XBig12= 1.53D-11 4.06D-07. 4 vectors produced by pass 8 Test12= 5.00D-14 6.67D-09 XBig12= 7.35D-14 2.88D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 96 with 12 vectors. FullF1: Do perturbations 4 to 15. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 133.025 -0.000 189.516 0.000 -0.000 137.821 -5.72768250e-15 2.42747499e-15 7.47124698e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 1 6 1 1 1 6 1 6 1 1 1 -0.001913574 -0.002219656 -0.001627170 -0.001913574 0.002219656 -0.001627170 0.001913574 0.002219656 -0.001627170 0.001913574 -0.002219656 -0.001627170 -0.000834421 0.011518563 0.001066992 0.002228676 0.003164597 0.004613229 -0.000834421 -0.011518563 0.001066992 0.002228676 -0.003164597 0.004613229 0.001708239 0.004419541 -0.004053050 0.001708239 -0.004419541 -0.004053050 0.000834421 -0.011518563 0.001066992 -0.002228676 -0.003164597 0.004613229 0.000834421 0.011518563 0.001066992 -0.002228676 0.003164597 0.004613229 -0.001708239 0.004419541 -0.004053050 -0.001708239 -0.004419541 -0.004053050 0.011518563 0.004290392 (Enter /scratch/bochen/Gaussian16/g16/l716.exe) Closed 1 1 1 -309.221494382084 -309.221494382 1 3.076669423066e+02 -1.410830604625e+03 4.474076315922e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104622046 LenY= 104508709 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /scratch/bochen/Gaussian16/g16/l716.exe) PT5028.500S 2025-03-13T13:52:59.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 11 13 C C C C C C C C 0.072935 0.072935 0.072935 0.072935 -0.072935 -0.072935 -0.072935 -0.072935 -0.00000 -9.89284 -9.89280 -9.89278 -9.89273 -9.88397 -9.88395 -9.88341 -9.88339 -0.82666 -0.75227 -0.63239 -0.60596 -0.53623 -0.53550 -0.47211 -0.46718 -0.42673 -0.42530 -0.42061 -0.37328 -0.32261 -0.32001 -0.30507 -0.27096 -0.26316 -0.23718 -0.22527 -0.21330 -0.03831 -0.02153 0.03207 0.03351 0.04698 0.06495 0.07281 0.07516 0.08622 0.08832 0.09910 0.10509 0.12723 0.15204 0.15799 0.16068 0.16473 0.18647 0.19549 0.20003 0.22557 0.23236 0.23345 0.23753 0.27711 0.28541 0.29176 0.30019 0.31075 0.31132 0.31872 0.32001 0.33775 0.35421 0.35547 0.37057 0.37492 0.38092 0.38468 0.39290 0.40081 0.40171 0.41151 0.41211 0.42750 0.44608 0.45165 0.45401 0.47286 0.47428 0.54118 0.54545 0.56586 0.57427 0.58530 0.59098 0.64388 0.64428 0.66287 0.69700 0.76693 0.78886 0.80734 0.80914 0.81898 0.85025 0.85517 0.87106 0.89005 0.90050 0.92162 0.93827 0.97274 0.97645 0.99287 1.00431 1.01350 1.02310 1.02727 1.05462 1.06576 1.09596 1.10096 1.10196 1.12212 1.13660 1.16960 1.17199 1.20172 1.21341 1.21926 1.24648 1.24824 1.26508 1.30615 1.31920 1.33583 1.35215 1.41152 1.41542 1.42046 1.47029 1.49577 1.50786 1.51268 1.51366 1.53998 1.56984 1.59540 1.62451 1.64343 1.64516 1.65616 1.66720 1.71186 1.71295 1.73185 1.75651 1.78162 1.80177 1.82863 1.88859 1.92092 1.96469 1.96648 2.00430 2.01186 2.03144 2.04751 2.07411 2.11444 2.12928 2.17791 2.18394 2.19519 2.22237 2.25017 2.25300 2.25928 2.28310 2.32120 2.37327 2.38693 2.38696 2.38890 2.41570 2.42682 2.43067 2.47474 2.48513 2.51081 2.52148 2.52626 2.53987 2.57559 2.60588 2.61070 2.62521 2.64573 2.65198 2.70337 2.70971 2.71608 2.72828 2.73709 2.75636 2.77158 2.78354 2.79904 2.81123 2.84765 2.87074 2.87550 2.88058 2.90814 2.94940 2.97352 2.99855 3.01561 3.03610 3.03738 3.05159 3.06727 3.08635 3.09788 3.10884 3.12581 3.13132 3.16219 3.17098 3.17979 3.21790 3.21978 3.22792 3.25854 3.25950 3.26161 3.30029 3.31634 3.37825 3.39588 3.40395 3.42329 3.43293 3.47013 3.49103 3.49625 3.50290 3.57163 3.57372 3.58019 3.63957 3.69557 3.74835 3.75284 3.76311 3.80011 3.80905 3.81607 3.81662 3.84753 3.90513 3.93073 3.97182 3.99512 4.03704 4.04704 4.08215 4.09976 4.10337 4.11018 4.12992 4.17699 4.20182 4.21957 4.23841 4.31631 4.34129 4.35215 4.35812 4.42009 4.42138 4.42999 4.47322 4.49355 4.50839 4.54139 4.61015 4.63712 4.66416 4.77981 4.82871 4.87068 4.90611 4.98217 4.98693 5.13899 5.22418 5.23518 5.39491 21.89162 22.04191 22.05272 22.33008 22.34333 22.41693 22.47752 22.51942 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C H C H H H C H C H H H -0.012278 -0.012278 -0.012278 -0.012278 -0.172339 0.085891 -0.172339 0.085891 0.098726 0.098726 -0.172339 0.085891 -0.172339 0.085891 0.098726 0.098726 -0.00000 1-A1. 1.33226763e-15 -3.55271368e-15 6.99435846e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 0.1778 0.1778 -50.3307 -45.2263 -45.6223 -0.0000 -0.0000 -0.0000 -3.2709 1.8335 1.4375 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.7027 0.0000 0.0000 -1.7747 0.0000 -0.0000 -2.1337 0.0000 -546.0656 -253.6237 -238.3518 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -118.1275 -113.7994 -70.6537 0.0000 0.0000 0.0000 (B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(B1)|(B2)|(A1)|(A2)|(B2)|(A2)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(B1)|(A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(A2)|(B1)|(A2)|(B2)|(B2)|(A2)|(A1)|(B1)|(A2)|(B2)|(A1)|(A2)|(B1)|(A1)|(A2)|(A1)|(B1)|(A1)|(A1)|(B1)|(B2)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(B1)|(A2)|(B2)|(B2)|(A2)|(A2)|(B1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A2)|(A2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B2)|(B1)|(B1)|(A1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B1)|(A2)|(B1)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B1)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(B2)|(A1)|(B1)|(A2)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(B1)|(A1)|(A1)|(A2)|(A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B1)|(A2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(B2)|(A1)|(A2)|(B1)|(A2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A2)|(B1)|(B2)|(A1)|(A2)|(B1)|(A2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A2)|(B2)|(A2)|(B2)|(B1)|(A2)|(A2)|(B2)|(A2)|(A1)|(A1)|(B1)|(B1)|(B2)|(B2)|(A2)|(A2) (B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(B1)|(B2)|(A1)|(A2)|(B2)|(A2)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A2)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A2)|(B2)|(B2)|(A2)|(A1)|(A2)|(B1)|(B2)|(A1)|(A2)|(B1)|(A2)|(A1)|(A1)|(B1)|(A1)|(A1)|(B1)|(B2)|(B1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A2)|(B1)|(B2)|(B1)|(A2)|(B2)|(B2)|(A2)|(A2)|(B1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A2)|(A2)|(A1)|(B1)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(B1)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B1)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(A1)|(A1)|(A2)|(A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B1)|(A2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B1)|(B2)|(A2)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(B2)|(A1)|(A2)|(B1)|(A2)|(A2)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A2)|(B2)|(B1)|(A1)|(A2)|(B1)|(A2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A2)|(B2)|(A2)|(B2)|(B1)|(A2)|(A2)|(B2)|(A2)|(A1)|(A1)|(B1)|(B1)|(B2)|(B2)|(A2)|(A2) (A1)|(B1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A1)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(B1)|(B1)|(A1) (A1)|(B1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A1)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(B1)|(B1)|(A1) 0 1-A1 -309.2214944 3.252E-9 4.281E-7 -2.4318611,1.363132,1.0687291,0.,0.,0. C02V [X(C8H8)] 0. 0. 0.0699436 -0.000000321 0.000000254 0.000000099 -0.000000321 -0.000000254 0.000000099 0.000000321 -0.000000254 0.000000099 0.000000321 0.000000254 0.000000099 -0.000000077 0.000001275 -0.000000081 -0.000000044 -0.000000269 -0.000000340 -0.000000077 -0.000001275 -0.000000081 -0.000000044 0.000000269 -0.000000340 -0.000000109 -0.000000277 0.000000322 -0.000000109 0.000000277 0.000000322 0.000000077 -0.000001275 -0.000000081 0.000000044 0.000000269 -0.000000340 0.000000077 0.000001275 -0.000000081 0.000000044 -0.000000269 -0.000000340 0.000000109 -0.000000277 0.000000322 0.000000109 0.000000277 0.000000322 96.0856 AuxInfo=1/0/N:5,7,13,11,3,4,2,1/E:(1,2,3,4)(5,6,7,8)/CRV:1.3,2.3,3.3,4.3/rA:16nCCCCC3HC3HHHC3HC3HHH/rB:s1;s2;s1s3;s3;s3;s4s5;s4;s5;s7;s1;s1;s2s11;s2;s13;s11;/rC:-.7981,-.7825,.6634;-.7981,.7825,.6634;.7981,.7825,.6634;.7981,-.7825,.6634;1.4906,.675,-.6732;1.2584,1.3611,1.4736;1.4906,-.675,-.6732;1.2584,-1.3611,1.4736;1.7992,1.4236,-1.4061;1.7992,-1.4236,-1.4061;-1.4906,-.675,-.6732;-1.2584,-1.3611,1.4736;-1.4906,.675,-.6732;-1.2584,1.3611,1.4736;-1.7992,1.4236,-1.4061;-1.7992,-1.4236,-1.4061; Gaussian 16 GINC-ATLAS-217 JLARANJEIRA Ger calculation with scalingfactor = 0.952 ES64L-G16RevC.01 11 C2V[X(C8H8)] RPBEPBE def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBEPBE/def2TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:5,7,13,11,3,4,2,1/E:(1,2,3,4)(5,6,7,8)/CRV:1.3,2.3,3.3,4.3/rA:16nCCCCC3HC3HHHC3HC3HHH/rB:s1;s2;s1s3;s3;s3;s4s5;s4;s5;s7;s1;s1;s2s11;s2;s13;s11;/rC:-.7981,-.7825,.6634;-.7981,.7825,.6634;.7981,.7825,.6634;.7981,-.7825,.6634;1.4906,.675,-.6732;1.2584,1.3611,1.4736;1.4906,-.675,-.6732;1.2584,-1.3611,1.4736;1.7992,1.4236,-1.4061;1.7992,-1.4236,-1.4061;-1.4906,-.675,-.6732;-1.2584,-1.3611,1.4736;-1.4906,.675,-.6732;-1.2584,1.3611,1.4736;-1.7992,1.4236,-1.4061;-1.7992,-1.4236,-1.4061; Ger calculation with scalingfactor = 0.952 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 1 12 1 1 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 0 1 1 1 0 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /scratch/bochen/Gaussian16/g16/l101.exe) Structure from the checkpoint file: "benzene.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 3 3 3 4 4 5 5 7 11 11 13 2 4 11 12 3 13 14 4 5 6 7 8 7 9 10 13 16 15 1.5651 1.5962 1.5092 1.0968 1.5962 1.5092 1.0968 1.5651 1.5092 1.0968 1.5092 1.0968 1.35 1.0922 1.0922 1.35 1.0922 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 4 4 11 1 1 1 3 3 13 2 2 2 4 4 5 1 1 1 3 3 7 3 3 7 4 4 5 1 1 13 2 2 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 11 11 11 13 13 13 4 11 12 11 12 12 3 13 14 13 14 14 4 5 6 5 6 6 3 7 8 7 8 8 7 9 9 5 10 10 13 16 16 11 15 15 90.0 85.9142 121.8354 117.3106 114.8155 119.949 90.0 85.9142 121.8354 117.3106 114.8155 119.949 90.0 117.3106 114.8155 85.9142 121.8354 119.949 90.0 117.3106 114.8155 85.9142 121.8354 119.949 94.0858 132.4658 133.2707 94.0858 132.4658 133.2707 94.0858 132.4658 133.2707 94.0858 132.4658 133.2707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D65 D66 D67 D68 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 2 2 4 4 12 12 1 1 1 13 13 13 14 14 14 1 1 3 3 14 14 2 2 2 5 5 5 6 6 6 2 2 4 4 6 6 1 1 3 3 8 8 3 3 9 9 1 1 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 11 11 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 13 13 13 13 3 13 14 3 13 14 3 13 14 3 7 8 3 7 8 3 7 8 13 16 13 16 13 16 4 5 6 4 5 6 4 5 6 11 15 11 15 11 15 1 7 8 1 7 8 1 7 8 7 9 7 9 7 9 5 10 5 10 5 10 4 10 4 10 2 15 2 15 0.0 117.3861 -119.6048 -117.3861 0.0 123.0092 119.6048 -123.0092 0.0 0.0 -85.4006 125.5308 85.4006 0.0 -149.0686 -125.5308 149.0686 0.0 0.0 175.512 -87.8862 87.6258 124.692 -59.7961 0.0 85.4006 -125.5308 -85.4006 0.0 149.0686 125.5308 -149.0686 0.0 0.0 -175.512 87.8862 -87.6258 -124.692 59.7961 0.0 117.3861 -119.6048 -117.3861 0.0 123.0092 119.6048 -123.0092 0.0 -87.8862 87.6258 0.0 175.512 124.692 -59.7961 87.8862 -87.6258 0.0 -175.512 -124.692 59.7961 0.0 175.4529 -175.4529 0.0 0.0 175.4529 -175.4529 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00442 0.00778 0.00814 0.00933 0.00965 0.01232 0.01434 0.02101 0.02261 0.02768 0.02806 0.03434 0.03719 0.03735 0.04444 0.06063 0.07898 0.08018 0.08424 0.08744 0.08894 0.08901 0.08937 0.09435 0.14889 0.16498 0.17200 0.18745 0.18986 0.20465 0.27091 0.28576 0.32500 0.32582 0.32654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000003 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.773445e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 3 3 3 4 4 5 5 7 11 11 13 2 4 11 12 3 13 14 4 5 6 7 8 7 9 10 13 16 15 1.5651 1.5962 1.5092 1.0968 1.5962 1.5092 1.0968 1.5651 1.5092 1.0968 1.5092 1.0968 1.35 1.0922 1.0922 1.35 1.0922 1.0922 -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 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 2 2 2 4 4 11 1 1 1 3 3 13 2 2 2 4 4 5 1 1 1 3 3 7 3 3 7 4 4 5 1 1 13 2 2 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 7 7 7 11 11 11 13 13 13 4 11 12 11 12 12 3 13 14 13 14 14 4 5 6 5 6 6 3 7 8 7 8 8 7 9 9 5 10 10 13 16 16 11 15 15 90.0 85.9142 121.8354 117.3106 114.8155 119.949 90.0 85.9142 121.8354 117.3106 114.8155 119.949 90.0 117.3106 114.8155 85.9142 121.8354 119.949 90.0 117.3106 114.8155 85.9142 121.8354 119.949 94.0858 132.4658 133.2707 94.0858 132.4658 133.2707 94.0858 132.4658 133.2707 94.0858 132.4658 133.2707 -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 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 D65 D66 D67 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 2 2 4 4 12 12 1 1 1 13 13 13 14 14 14 1 1 3 3 14 14 2 2 2 5 5 5 6 6 6 2 2 4 4 6 6 1 1 3 3 8 8 3 3 9 9 1 1 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 11 11 11 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 13 13 13 3 13 14 3 13 14 3 13 14 3 7 8 3 7 8 3 7 8 13 16 13 16 13 16 4 5 6 4 5 6 4 5 6 11 15 11 15 11 15 1 7 8 1 7 8 1 7 8 7 9 7 9 7 9 5 10 5 10 5 10 4 10 4 10 2 15 2 0.0 117.3861 -119.6048 -117.3861 0.0 123.0092 119.6048 -123.0092 0.0 0.0 -85.4006 125.5308 85.4006 0.0 -149.0686 -125.5308 149.0686 0.0 0.0 175.512 -87.8862 87.6258 124.692 -59.7961 0.0 85.4006 -125.5308 -85.4006 0.0 149.0686 125.5308 -149.0686 0.0 0.0 -175.512 87.8862 -87.6258 -124.692 59.7961 0.0 117.3861 -119.6048 -117.3861 0.0 123.0092 119.6048 -123.0092 0.0 -87.8862 87.6258 0.0 175.512 124.692 -59.7961 87.8862 -87.6258 0.0 -175.512 -124.692 59.7961 0.0 175.4529 -175.4529 0.0 0.0 175.4529 -175.4529 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 84 84 84 84 A1 A2 B1 B2 74 74 74 74 A1 A2 B1 B2 296 472 336 28 28 346.5509774850 16 16 4 4.00e+00 60 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0164411408 0.000000 1.565053 0.000000 2.235476 1.596233 0.000000 1.596233 2.235476 1.565053 0.000000 3.024762 2.652618 1.509230 2.095371 0.000000 3.079101 2.284854 1.096815 2.337373 2.265738 0.000000 2.652618 3.024762 2.095371 1.509230 1.349989 2.967902 0.000000 2.284854 3.079101 2.337373 1.096815 2.967902 2.722150 2.265738 0.000000 3.987029 3.382357 2.386699 3.186282 1.092164 2.930743 2.244225 4.042256 0.000000 3.382357 3.987029 3.186282 2.386699 2.244225 4.042256 1.092164 2.930743 2.847227 0.000000 1.509230 2.095371 3.024762 2.652618 3.272569 4.038772 2.981147 3.554829 3.970406 3.452594 0.000000 1.096815 2.337373 3.079101 2.284854 4.038772 3.707407 3.554829 2.516896 5.039525 4.200742 2.265738 0.000000 2.095371 1.509230 2.652618 3.024762 2.981147 3.554829 3.272569 4.038772 3.452594 3.970406 1.349989 2.967902 0.000000 2.337373 1.096815 2.284854 3.079101 3.554829 2.516896 4.038772 3.707407 4.200742 5.039525 2.967902 2.722150 2.265738 0.000000 3.186282 2.386699 3.382357 3.987029 3.452594 4.200742 3.970406 5.039525 3.598474 4.588651 2.244225 4.042256 1.092164 2.930743 0.000000 2.386699 3.186282 3.987029 3.382357 3.970406 5.039525 3.452594 4.200742 4.588651 3.598474 1.092164 2.930743 2.244225 4.042256 2.847227 0.000000 C8H8 C2V 4 C2V 4 C2V 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.0856 AuxInfo=1/0/N:5,7,13,11,3,4,2,1/E:(1,2,3,4)(5,6,7,8)/CRV:1.3,2.3,3.3,4.3/rA:16nCCCCC3HC3HHHC3HC3HHH/rB:s1;s2;s1s3;s3;s3;s4s5;s4;s5;s7;s1;s1;s2s11;s2;s13;s11;/rC:.7981,.7825,.6628;.7981,-.7825,.6628;-.7981,-.7825,.6628;-.7981,.7825,.6628;-1.4906,-.675,-.6739;-1.2584,-1.3611,1.473;-1.4906,.675,-.6739;-1.2584,1.3611,1.473;-1.7992,-1.4236,-1.4067;-1.7992,1.4236,-1.4067;1.4906,.675,-.6739;1.2584,1.3611,1.473;1.4906,-.675,-.6739;1.2584,-1.3611,1.473;1.7992,-1.4236,-1.4067;1.7992,1.4236,-1.4067; 3.9948258 2.3368517 2.2606210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= NBasis= 296 RedAO= T EigKep= 1.27D-05 NBF= 74 74 74 74 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 74 74 74 74 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 335 335 335 335 335 MxSgAt= 16 MxSgA2= 16. 1 (A1)|(B1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A1)|(A1)|(B1)|(A2)|(A1)|JPrj=2|DoOrth=T|DoCkMO=T.|Initial|guess|orbital|symmetries:|Occupied|(A1)|(B1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A1)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(B1)|(B1)|(A1) (B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(B1)|(B2)|(A1)|(A2)|(B2)|(A2)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A2)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A2)|(B2)|(B2)|(A2)|(A1)|(A2)|(B1)|(B2)|(A1)|(A2)|(B1)|(A2)|(A1)|(A1)|(B1)|(A1)|(A1)|(B1)|(B2)|(B1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A2)|(B1)|(B2)|(B1)|(A2)|(B2)|(B2)|(A2)|(A2)|(B1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A2)|(A2)|(A1)|(B1)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(B1)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B1)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(A1)|(A1)|(A2)|(A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B1)|(A2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B1)|(B2)|(A2)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(B2)|(A1)|(A2)|(B1)|(A2)|(A2)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A2)|(B2)|(B1)|(A1)|(A2)|(B1)|(A2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A2)|(B2)|(A2)|(B2)|(B1)|(A2)|(A2)|(B2)|(A2)|(A1)|(A1)|(B1)|(B1)|(B2)|(B2)|(A2)|(A2) Closed 3.076669497124e+02 -1.410830598533e+03 4.474076181253e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 104622046 LenY= 104508709 Requested convergence on RMS density matrix=1.00D-08 within 12 FoFJK: IHMeth= 1 FoFJK: IHMeth= FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 980000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFl FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 980000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= E= -309.2214943820 E= -309.22149438 E= -309.221494382083 DIIS: error= 4.64D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.221494382083 IErMin= 1 ErrMin= 4.64D-08 ErrMax= 4.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-13 E= -309.221494382080 DIIS: error= 4.64D-08 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -309.221494382080 IErMin= 1 ErrMin= 4.64D-08 Using compressed storage, NAtomX= 16. Will process 17 center R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st d ECPInt: NShTT= 7260 NPr Leave Link 1101 at Thu Mar 13 13:57:14 2025, MaxMem= 104857600 cpu: 11.9 elap: 12.0 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F Kee Using symmetry in CPHF. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4713 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 104857600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 970000000 NMat= 12 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F There are There a There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 5.00D-14 6.67D-09 XBig12= 1.67D+02 6.86D+00. AX will form 15 vectors pro 15 vectors p 15 vectors produced by pass 1 Test12= 5.00D-14 15 vectors pro 15 vectors p 15 vectors produced by pass 2 Test12= 5.00D-14 15 vectors pro 15 vectors p 15 vectors produced by pass 3 Test12= 5.00D-14 15 vectors pro 15 vectors p 15 vectors produced by pass 4 Test12= 5.00D-14 15 vectors pro 15 vectors p 15 vectors produced by pass 5 Test12= 5.00D-14 15 vectors pro 15 vectors p 15 vectors produced by pass 6 Test12= 5.00D-14 7 vectors pro 7 vectors p 7 vectors produced by pass 7 Test12= 5.00D-14 3 vectors pro 3 vectors p 3 vectors produced by pass 8 Test12= 5.00D-14 InvSVY: IOpt=1 It InvSVY: IOpt=1 InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 115 with 15 vectors. FullF1: Isotropic polariza Isotropic polari Isotropic polarizability for W= 0.000000 83.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.454 0.000 86.364 -0.000 -0.000 79.858 135.773 -0.000 195.545 0.000 0.000 141.079 (Enter /scratch/bochen/Gaussian16/g16/l716.exe) PT1731.800S 2025-03-13T14:21:56.000 -9.89284 -9.89280 -9.89278 -9.89273 -9.88397 -9.88395 -9.88341 -9.88339 -0.82667 -0.75227 -0.63239 -0.60597 -0.53623 -0.53550 -0.47211 -0.46718 -0.42673 -0.42530 -0.42061 -0.37328 -0.32261 -0.32001 -0.30507 -0.27096 -0.26316 -0.23718 -0.22527 -0.21330 -0.03831 -0.02153 0.03207 0.03351 0.04698 0.06495 0.07281 0.07516 0.08622 0.08832 0.09910 0.10509 0.12723 0.15204 0.15799 0.16068 0.16473 0.18647 0.19549 0.20003 0.22557 0.23236 0.23345 0.23753 0.27711 0.28541 0.29176 0.30019 0.31075 0.31132 0.31872 0.32001 0.33775 0.35421 0.35547 0.37057 0.37492 0.38092 0.38468 0.39290 0.40081 0.40171 0.41151 0.41211 0.42750 0.44608 0.45165 0.45401 0.47286 0.47428 0.54118 0.54545 0.56586 0.57427 0.58530 0.59098 0.64388 0.64428 0.66287 0.69700 0.76693 0.78886 0.80734 0.80914 0.81898 0.85025 0.85517 0.87106 0.89005 0.90050 0.92162 0.93827 0.97274 0.97645 0.99287 1.00431 1.01350 1.02310 1.02727 1.05462 1.06576 1.09596 1.10096 1.10196 1.12212 1.13660 1.16960 1.17199 1.20172 1.21341 1.21926 1.24648 1.24824 1.26508 1.30615 1.31920 1.33583 1.35215 1.41152 1.41542 1.42046 1.47029 1.49577 1.50786 1.51268 1.51366 1.53998 1.56984 1.59540 1.62451 1.64343 1.64516 1.65616 1.66720 1.71186 1.71295 1.73185 1.75651 1.78162 1.80177 1.82862 1.88859 1.92092 1.96469 1.96648 2.00430 2.01186 2.03144 2.04751 2.07411 2.11444 2.12928 2.17791 2.18394 2.19519 2.22237 2.25017 2.25300 2.25928 2.28310 2.32120 2.37327 2.38693 2.38696 2.38890 2.41570 2.42682 2.43067 2.47474 2.48513 2.51081 2.52148 2.52626 2.53987 2.57559 2.60588 2.61070 2.62521 2.64573 2.65198 2.70337 2.70971 2.71608 2.72828 2.73709 2.75636 2.77158 2.78354 2.79904 2.81123 2.84765 2.87074 2.87550 2.88058 2.90814 2.94940 2.97352 2.99855 3.01561 3.03610 3.03738 3.05159 3.06727 3.08635 3.09788 3.10884 3.12581 3.13132 3.16219 3.17098 3.17979 3.21790 3.21978 3.22792 3.25854 3.25950 3.26161 3.30029 3.31634 3.37825 3.39588 3.40395 3.42329 3.43293 3.47013 3.49103 3.49625 3.50290 3.57163 3.57372 3.58019 3.63957 3.69557 3.74835 3.75284 3.76311 3.80011 3.80905 3.81607 3.81662 3.84753 3.90513 3.93073 3.97182 3.99512 4.03704 4.04704 4.08215 4.09976 4.10337 4.11018 4.12991 4.17699 4.20182 4.21957 4.23841 4.31631 4.34129 4.35215 4.35812 4.42009 4.42138 4.42999 4.47322 4.49354 4.50839 4.54139 4.61015 4.63712 4.66416 4.77981 4.82871 4.87068 4.90611 4.98217 4.98693 5.13899 5.22418 5.23518 5.39491 21.89162 22.04191 22.05272 22.33008 22.34333 22.41693 22.47752 22.51942 1-A1. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C H C H H H C H C H H H -0.012279 -0.012279 -0.012279 -0.012279 -0.172339 0.085891 -0.172339 0.085891 0.098726 0.098726 -0.172339 0.085891 -0.172339 0.085891 0.098726 0.098726 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 11 13 C C C C C C C C 0.073612 0.073612 0.073612 0.073612 -0.073612 -0.073612 -0.073612 -0.073612 -0.00000 1-A1. -1.03191434e-14 -2.11210164e-15 6.99403979e-02 8.34540560e+01 3.39829959e-09 8.63644345e+01 -9.23492216e-09 -3.82422360e-09 7.98581446e+01 -10.4196 0.0003 0.0003 0.0005 8.4228 9.6356 158.4707 236.3519 323.6727 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 A2|A1|B2|B1|A2|A1|B2|A2|B1|A1|B1|B2|A2|A1|B2|A2|B2|A2|A1|B1|B1|A1|B2|B1|A2|A1|B2|A1|A2|B1|B2|A2|B1|A1|A2|B1|B2|A1|A2|B2|B1|A1 158.4681 236.3519 323.6723 428.0666 445.3706 724.9133 737.3273 737.6973 787.6277 814.9942 825.0854 854.4317 857.5984 883.2345 901.7742 925.4478 944.7511 955.8875 975.3583 986.1079 1041.9415 1048.6342 1116.1345 1117.2776 1124.7795 1125.8072 1136.8043 1156.0984 1194.8890 1262.4768 1273.5266 1296.9075 1559.3495 1566.9265 3025.7965 3033.1272 3036.2492 3046.9760 3087.9515 3089.6321 3117.6698 3120.2972 2.9496 3.2713 2.8842 2.5377 2.6962 1.5400 2.5210 4.1163 1.3873 2.9798 1.6572 2.7633 1.7290 1.5380 1.5509 1.7626 2.5716 2.7045 1.3532 1.5568 1.7517 1.5515 1.4032 1.6275 1.4092 2.6988 1.3626 1.6310 1.3290 1.9034 1.8029 2.2053 5.7307 5.6893 1.0860 1.0873 1.0856 1.0907 1.0836 1.0840 1.1126 1.1123 0.0436 0.1077 0.1780 0.2740 0.3151 0.4768 0.8075 1.3198 0.5071 1.1661 0.6647 1.1886 0.7492 0.7069 0.7431 0.8894 1.3524 1.4559 0.7585 0.8920 1.1205 1.0052 1.0299 1.1970 1.0504 2.0153 1.0375 1.2844 1.1180 1.7874 1.7228 2.1855 8.2100 8.2302 5.8583 5.8934 5.8965 5.9659 6.0880 6.0966 6.3716 6.3809 0.0000 0.1715 0.5526 17.0013 0.0000 10.6629 12.7674 0.0000 94.5916 0.5954 11.4016 0.7569 0.0000 2.1396 5.1300 0.0000 14.4474 0.0000 0.5043 4.8219 0.0209 0.0857 0.1868 0.7235 0.0000 0.1894 6.1582 6.8421 0.0000 3.8452 32.0789 0.0000 4.5933 0.0295 0.0000 12.7769 38.2083 66.8851 0.0000 37.6217 21.9525 31.4086 -0.04960 0.01884 -0.07680 0.04960 0.01884 0.07680 0.04960 -0.01884 -0.07680 -0.04960 -0.01884 0.07680 0.11564 0.09788 -0.11178 -0.03255 -0.11212 -0.19071 -0.11564 0.09788 0.11178 0.03255 -0.11212 0.19071 0.26108 0.16777 -0.24398 -0.26108 0.16777 0.24398 -0.11564 -0.09788 -0.11178 0.03255 0.11212 -0.19071 0.11564 -0.09788 0.11178 -0.03255 0.11212 0.19071 0.26108 -0.16777 0.24398 -0.26108 -0.16777 -0.24398 0.00039 -0.00038 0.05814 0.00039 0.00038 0.05814 -0.00039 0.00038 0.05814 -0.00039 -0.00038 0.05814 0.21428 0.00071 -0.04672 -0.05193 -0.03905 -0.00145 0.21428 -0.00071 -0.04672 -0.05193 0.03905 -0.00145 0.41979 0.00209 -0.13443 0.41979 -0.00209 -0.13443 -0.21428 -0.00071 -0.04672 0.05193 0.03905 -0.00145 -0.21428 0.00071 -0.04672 0.05193 -0.03905 -0.00145 -0.41979 0.00209 -0.13443 -0.41979 -0.00209 -0.13443 0.05434 0.03115 -0.01476 -0.05434 0.03115 0.01476 0.05434 0.03115 0.01476 -0.05434 0.03115 -0.01476 0.18248 -0.03062 -0.06555 -0.06830 0.04958 -0.04178 -0.18248 -0.03062 0.06555 0.06830 0.04958 0.04178 0.41977 -0.05582 -0.13833 -0.41977 -0.05582 0.13833 0.18248 -0.03062 0.06555 -0.06830 0.04958 0.04178 -0.18248 -0.03062 -0.06555 0.06830 0.04958 -0.04178 -0.41977 -0.05582 -0.13833 0.41977 -0.05582 0.13833 -0.10747 -0.01899 -0.11819 -0.10747 0.01899 -0.11819 -0.10747 -0.01899 0.11819 -0.10747 0.01899 0.11819 0.07433 0.00220 0.05818 -0.03036 -0.14289 0.07306 0.07433 -0.00220 0.05818 -0.03036 0.14289 0.07306 0.42491 0.00366 -0.08928 0.42491 -0.00366 -0.08928 0.07433 0.00220 -0.05818 -0.03036 -0.14289 -0.07306 0.07433 -0.00220 -0.05818 -0.03036 0.14289 -0.07306 0.42491 -0.00366 0.08928 0.42491 0.00366 0.08928 0.01620 0.15292 -0.05229 -0.01620 0.15292 0.05229 -0.01620 -0.15292 -0.05229 0.01620 -0.15292 0.05229 -0.10153 0.01073 -0.03994 0.02941 -0.27349 -0.11173 0.10153 0.01073 0.03994 -0.02941 -0.27349 0.11173 -0.32409 0.12147 -0.06057 0.32409 0.12147 0.06057 0.10153 -0.01073 -0.03994 -0.02941 0.27349 -0.11173 -0.10153 -0.01073 0.03994 0.02941 0.27349 0.11173 -0.32409 -0.12147 0.06057 0.32409 -0.12147 -0.06057 0.06962 -0.00888 0.01317 0.06962 0.00888 0.01317 -0.06962 0.00888 0.01317 -0.06962 -0.00888 0.01317 -0.08348 -0.00473 0.00343 0.04497 -0.03445 0.04898 -0.08348 0.00473 0.00343 0.04497 0.03445 0.04898 0.41281 0.03240 -0.24663 0.41281 -0.03240 -0.24663 0.08348 0.00473 0.00343 -0.04497 0.03445 0.04898 0.08348 -0.00473 0.00343 -0.04497 -0.03445 0.04898 -0.41281 0.03240 -0.24663 -0.41281 -0.03240 -0.24663 0.09577 0.07877 0.12450 -0.09577 0.07877 -0.12450 0.09577 0.07877 -0.12450 -0.09577 0.07877 0.12450 -0.00946 -0.05333 0.02456 0.36183 -0.16755 -0.14991 0.00946 -0.05333 -0.02456 -0.36183 -0.16755 0.14991 -0.03086 -0.13539 0.12182 0.03086 -0.13539 -0.12182 -0.00946 -0.05333 -0.02456 0.36183 -0.16755 0.14991 0.00946 -0.05333 0.02456 -0.36183 -0.16755 -0.14991 0.03086 -0.13539 0.12182 -0.03086 -0.13539 -0.12182 0.20378 -0.00349 -0.01967 -0.20378 -0.00349 0.01967 -0.20378 0.00349 -0.01967 0.20378 0.00349 0.01967 0.01856 -0.11956 -0.11887 -0.34685 0.10700 -0.02610 -0.01856 -0.11956 0.11887 0.34685 0.10700 0.02610 0.08940 -0.07795 -0.18110 -0.08940 -0.07795 0.18110 -0.01856 0.11956 -0.11887 0.34685 -0.10700 -0.02610 0.01856 0.11956 0.11887 -0.34685 -0.10700 0.02610 0.08940 0.07795 0.18110 -0.08940 0.07795 -0.18110 0.04067 0.01747 0.02282 0.04067 -0.01747 0.02282 0.04067 0.01747 -0.02282 0.04067 -0.01747 -0.02282 -0.07836 -0.00296 -0.00178 0.08745 0.15807 0.10557 -0.07836 0.00296 -0.00178 0.08745 -0.15807 0.10557 0.36133 0.05663 -0.25264 0.36133 -0.05663 -0.25264 -0.07836 -0.00296 0.00178 0.08745 0.15807 -0.10557 -0.07836 0.00296 0.00178 0.08745 -0.15807 -0.10557 0.36133 -0.05663 0.25264 0.36133 0.05663 0.25264 0.16665 -0.03559 0.08697 0.16665 0.03559 0.08697 -0.16665 0.03559 0.08697 -0.16665 -0.03559 0.08697 0.00049 -0.00293 -0.09076 -0.34051 0.02964 -0.01132 0.00049 0.00293 -0.09076 -0.34051 -0.02964 -0.01132 -0.29005 -0.02961 0.05651 -0.29005 0.02961 0.05651 -0.00049 0.00293 -0.09076 0.34051 -0.02964 -0.01132 -0.00049 -0.00293 -0.09076 0.34051 0.02964 -0.01132 0.29005 -0.02961 0.05651 0.29005 0.02961 0.05651 -0.02399 0.11068 -0.02405 -0.02399 -0.11068 -0.02405 -0.02399 0.11068 0.02405 -0.02399 -0.11068 0.02405 0.03593 -0.00691 -0.00510 -0.10455 0.40790 0.18944 0.03593 0.00691 -0.00510 -0.10455 -0.40790 0.18944 -0.03760 -0.08935 0.11238 -0.03760 0.08935 0.11238 0.03593 -0.00691 0.00510 -0.10455 0.40790 -0.18944 0.03593 0.00691 0.00510 -0.10455 -0.40790 -0.18944 -0.03760 0.08935 -0.11238 -0.03760 -0.08935 -0.11238 0.03554 -0.07228 -0.03007 -0.03554 -0.07228 0.03007 0.03554 -0.07228 0.03007 -0.03554 -0.07228 -0.03007 0.10129 0.09708 0.11336 0.00579 -0.22460 -0.09733 -0.10129 0.09708 -0.11336 -0.00579 -0.22460 0.09733 -0.10351 -0.07073 0.36661 0.10351 -0.07073 -0.36661 0.10129 0.09708 -0.11336 0.00579 -0.22460 0.09733 -0.10129 0.09708 0.11336 -0.00579 -0.22460 -0.09733 0.10351 -0.07073 0.36661 -0.10351 -0.07073 -0.36661 0.05081 0.02189 -0.00765 -0.05081 0.02189 0.00765 -0.05081 -0.02189 -0.00765 0.05081 -0.02189 0.00765 0.10024 0.03143 0.04739 -0.13283 -0.17710 -0.16382 -0.10024 0.03143 -0.04739 0.13283 -0.17710 0.16382 -0.17904 -0.12809 0.33059 0.17904 -0.12809 -0.33059 -0.10024 -0.03143 0.04739 0.13283 0.17710 -0.16382 0.10024 -0.03143 -0.04739 -0.13283 0.17710 0.16382 -0.17904 0.12809 -0.33059 0.17904 0.12809 0.33059 -0.01688 -0.10651 -0.01493 -0.01688 0.10651 -0.01493 0.01688 0.10651 -0.01493 0.01688 -0.10651 -0.01493 0.00168 -0.01289 -0.00595 0.00234 0.42790 0.20099 0.00168 0.01289 -0.00595 0.00234 -0.42790 0.20099 0.06232 -0.09108 0.04758 0.06232 0.09108 0.04758 -0.00168 0.01289 -0.00595 -0.00234 -0.42790 0.20099 -0.00168 -0.01289 -0.00595 -0.00234 0.42790 0.20099 -0.06232 -0.09108 0.04758 -0.06232 0.09108 0.04758 0.01950 -0.02672 0.00245 -0.01950 -0.02672 -0.00245 0.01950 -0.02672 -0.00245 -0.01950 -0.02672 0.00245 -0.06338 0.02728 0.08056 0.04836 -0.01666 0.02001 0.06338 0.02728 -0.08056 -0.04836 -0.01666 -0.02001 0.46683 0.01006 -0.12886 -0.46683 0.01006 0.12886 -0.06338 0.02728 -0.08056 0.04836 -0.01666 -0.02001 0.06338 0.02728 0.08056 -0.04836 -0.01666 0.02001 -0.46683 0.01006 -0.12886 0.46683 0.01006 0.12886 0.05094 0.06576 0.02138 -0.05094 0.06576 -0.02138 -0.05094 -0.06576 0.02138 0.05094 -0.06576 -0.02138 -0.03107 0.03620 0.08669 -0.06303 -0.11012 -0.01687 0.03107 0.03620 -0.08669 0.06303 -0.11012 0.01687 0.46002 -0.01900 -0.06687 -0.46002 -0.01900 0.06687 0.03107 -0.03620 0.08669 0.06303 0.11012 -0.01687 -0.03107 -0.03620 -0.08669 -0.06303 0.11012 0.01687 0.46002 0.01900 0.06687 -0.46002 0.01900 -0.06687 0.15775 -0.04100 -0.08669 -0.15775 -0.04100 0.08669 0.15775 -0.04100 0.08669 -0.15775 -0.04100 -0.08669 -0.01732 0.01803 -0.02931 0.25620 0.07265 0.22300 0.01732 0.01803 0.02931 -0.25620 0.07265 -0.22300 -0.16406 0.20090 -0.16283 0.16406 0.20090 0.16283 -0.01732 0.01803 0.02931 0.25620 0.07265 -0.22300 0.01732 0.01803 -0.02931 -0.25620 0.07265 0.22300 0.16406 0.20090 -0.16283 -0.16406 0.20090 0.16283 0.03561 0.08464 0.14512 -0.03561 0.08464 -0.14512 -0.03561 -0.08464 0.14512 0.03561 -0.08464 -0.14512 0.08000 0.04007 -0.03301 0.13748 0.08742 0.36478 -0.08000 0.04007 0.03301 -0.13748 0.08742 -0.36478 -0.12307 0.17026 -0.08762 0.12307 0.17026 0.08762 -0.08000 -0.04007 -0.03301 -0.13748 -0.08742 0.36478 0.08000 -0.04007 0.03301 0.13748 -0.08742 -0.36478 -0.12307 -0.17026 0.08762 0.12307 -0.17026 -0.08762 -0.04578 0.05609 0.03632 -0.04578 -0.05609 0.03632 0.04578 -0.05609 0.03632 0.04578 0.05609 0.03632 -0.01229 0.02254 -0.02522 -0.11948 0.20742 0.13586 -0.01229 -0.02254 -0.02522 -0.11948 -0.20742 0.13586 -0.10024 0.29070 -0.26802 -0.10024 -0.29070 -0.26802 0.01229 -0.02254 -0.02522 0.11948 -0.20742 0.13586 0.01229 0.02254 -0.02522 0.11948 0.20742 0.13586 0.10024 0.29070 -0.26802 0.10024 -0.29070 -0.26802 -0.00289 -0.00275 0.08502 -0.00289 0.00275 0.08502 -0.00289 -0.00275 -0.08502 -0.00289 0.00275 -0.08502 -0.00087 -0.01817 0.07008 -0.18606 0.01197 -0.17824 -0.00087 0.01817 0.07008 -0.18606 -0.01197 -0.17824 0.23081 -0.25986 0.22401 0.23081 0.25986 0.22401 -0.00087 -0.01817 -0.07008 -0.18606 0.01197 0.17824 -0.00087 0.01817 -0.07008 -0.18606 -0.01197 0.17824 0.23081 0.25986 -0.22401 0.23081 -0.25986 -0.22401 -0.01683 -0.08326 0.05179 -0.01683 0.08326 0.05179 -0.01683 -0.08326 -0.05179 -0.01683 0.08326 -0.05179 0.04142 0.02054 0.06989 -0.19366 0.26475 0.09667 0.04142 -0.02054 0.06989 -0.19366 -0.26475 0.09667 -0.09911 0.29257 -0.14394 -0.09911 -0.29257 -0.14394 0.04142 0.02054 -0.06989 -0.19366 0.26475 -0.09667 0.04142 -0.02054 -0.06989 -0.19366 -0.26475 -0.09667 -0.09911 -0.29257 0.14394 -0.09911 0.29257 0.14394 -0.02092 -0.07644 0.05662 -0.02092 0.07644 0.05662 0.02092 0.07644 0.05662 0.02092 -0.07644 0.05662 -0.00440 0.00530 -0.05321 0.38833 -0.19610 0.06554 -0.00440 -0.00530 -0.05321 0.38833 0.19610 0.06554 -0.14231 0.11216 -0.10605 -0.14231 -0.11216 -0.10605 0.00440 -0.00530 -0.05321 -0.38833 0.19610 0.06554 0.00440 0.00530 -0.05321 -0.38833 -0.19610 0.06554 0.14231 0.11216 -0.10605 0.14231 -0.11216 -0.10605 -0.08629 -0.00503 -0.00456 0.08629 -0.00503 0.00456 -0.08629 -0.00503 0.00456 0.08629 -0.00503 -0.00456 0.03737 0.00916 -0.00450 0.41952 -0.08268 0.23396 -0.03737 0.00916 0.00450 -0.41952 -0.08268 -0.23396 0.03761 0.03354 -0.02996 -0.03761 0.03354 0.02996 0.03737 0.00916 0.00450 0.41952 -0.08268 -0.23396 -0.03737 0.00916 -0.00450 -0.41952 -0.08268 0.23396 -0.03761 0.03354 -0.02996 0.03761 0.03354 0.02996 0.01902 0.10511 -0.00732 0.01902 -0.10511 -0.00732 0.01902 0.10511 0.00732 0.01902 -0.10511 0.00732 0.00045 0.03190 0.04015 -0.20644 -0.13939 -0.29741 0.00045 -0.03190 0.04015 -0.20644 0.13939 -0.29741 -0.02539 0.24392 -0.15895 -0.02539 -0.24392 -0.15895 0.00045 0.03190 -0.04015 -0.20644 -0.13939 0.29741 0.00045 -0.03190 -0.04015 -0.20644 0.13939 0.29741 -0.02539 -0.24392 0.15895 -0.02539 0.24392 0.15895 -0.03160 0.06865 -0.05493 0.03160 0.06865 0.05493 0.03160 -0.06865 -0.05493 -0.03160 -0.06865 0.05493 0.00358 0.01800 0.00786 -0.22030 0.39710 0.13316 -0.00358 0.01800 -0.00786 0.22030 0.39710 -0.13316 0.00565 -0.07523 0.10596 -0.00565 -0.07523 -0.10596 -0.00358 -0.01800 0.00786 0.22030 -0.39710 0.13316 0.00358 -0.01800 -0.00786 -0.22030 -0.39710 -0.13316 0.00565 0.07523 -0.10596 -0.00565 0.07523 0.10596 0.10542 -0.04114 -0.09467 0.10542 0.04114 -0.09467 -0.10542 0.04114 -0.09467 -0.10542 -0.04114 -0.09467 0.06917 0.02407 0.10642 0.11685 0.02822 0.00933 0.06917 -0.02407 0.10642 0.11685 -0.02822 0.00933 -0.15796 0.38703 -0.14921 -0.15796 -0.38703 -0.14921 -0.06917 -0.02407 0.10642 -0.11685 -0.02822 0.00933 -0.06917 0.02407 0.10642 -0.11685 0.02822 0.00933 0.15796 0.38703 -0.14921 0.15796 -0.38703 -0.14921 0.01415 -0.04473 0.07181 -0.01415 -0.04473 -0.07181 0.01415 -0.04473 -0.07181 -0.01415 -0.04473 0.07181 0.00734 0.02398 -0.00902 -0.00407 0.38599 0.22023 -0.00734 0.02398 0.00902 0.00407 0.38599 -0.22023 0.02275 -0.13894 0.15686 -0.02275 -0.13894 -0.15686 0.00734 0.02398 0.00902 -0.00407 0.38599 -0.22023 -0.00734 0.02398 -0.00902 0.00407 0.38599 0.22023 -0.02275 -0.13894 0.15686 0.02275 -0.13894 -0.15686 0.05556 0.09664 -0.01298 0.05556 -0.09664 -0.01298 -0.05556 -0.09664 -0.01298 -0.05556 0.09664 -0.01298 0.01779 -0.02708 -0.02300 0.29666 0.10302 0.33447 0.01779 0.02708 -0.02300 0.29666 -0.10302 0.33447 -0.03810 -0.12270 0.09396 -0.03810 0.12270 0.09396 -0.01779 0.02708 -0.02300 -0.29666 -0.10302 0.33447 -0.01779 -0.02708 -0.02300 -0.29666 0.10302 0.33447 0.03810 -0.12270 0.09396 0.03810 0.12270 0.09396 0.04417 0.00088 -0.05131 -0.04417 0.00088 0.05131 -0.04417 -0.00088 -0.05131 0.04417 -0.00088 0.05131 -0.00967 0.03005 -0.04151 0.35479 0.00019 0.17295 0.00967 0.03005 0.04151 -0.35479 0.00019 -0.17295 0.09684 -0.21890 0.17208 -0.09684 -0.21890 -0.17208 0.00967 -0.03005 -0.04151 -0.35479 -0.00019 0.17295 -0.00967 -0.03005 0.04151 0.35479 -0.00019 -0.17295 0.09684 0.21890 -0.17208 -0.09684 0.21890 0.17208 -0.06802 0.05900 0.09255 -0.06802 -0.05900 0.09255 -0.06802 0.05900 -0.09255 -0.06802 -0.05900 -0.09255 0.03340 -0.00386 0.05063 0.44908 -0.09901 0.07650 0.03340 0.00386 0.05063 0.44908 0.09901 0.07650 -0.03687 0.10376 -0.01329 -0.03687 -0.10376 -0.01329 0.03340 -0.00386 -0.05063 0.44908 -0.09901 -0.07650 0.03340 0.00386 -0.05063 0.44908 0.09901 -0.07650 -0.03687 -0.10376 0.01329 -0.03687 0.10376 0.01329 -0.00997 -0.00108 0.05685 0.00997 -0.00108 -0.05685 -0.00997 -0.00108 -0.05685 0.00997 -0.00108 0.05685 0.05475 -0.04193 0.09997 -0.06184 0.14776 0.01274 -0.05475 -0.04193 -0.09997 0.06184 0.14776 -0.01274 -0.14663 0.36437 -0.22766 0.14663 0.36437 0.22766 0.05475 -0.04193 -0.09997 -0.06184 0.14776 -0.01274 -0.05475 -0.04193 0.09997 0.06184 0.14776 0.01274 0.14663 0.36437 -0.22766 -0.14663 0.36437 0.22766 -0.05116 0.00581 0.10073 0.05116 0.00581 -0.10073 0.05116 -0.00581 0.10073 -0.05116 -0.00581 -0.10073 -0.05587 0.03572 -0.10020 -0.21983 -0.08699 -0.10315 0.05587 0.03572 0.10020 0.21983 -0.08699 0.10315 0.10848 -0.32596 0.19549 -0.10848 -0.32596 -0.19549 0.05587 -0.03572 -0.10020 0.21983 0.08699 -0.10315 -0.05587 -0.03572 0.10020 -0.21983 0.08699 0.10315 0.10848 0.32596 -0.19549 -0.10848 0.32596 0.19549 -0.00424 -0.00928 0.01212 -0.00424 0.00928 0.01212 -0.00424 -0.00928 -0.01212 -0.00424 0.00928 -0.01212 -0.01652 0.32552 -0.03042 0.08564 0.03425 0.06024 -0.01652 -0.32552 -0.03042 0.08564 -0.03425 0.06024 0.16152 0.00185 0.32305 0.16152 -0.00185 0.32305 -0.01652 0.32552 0.03042 0.08564 0.03425 -0.06024 -0.01652 -0.32552 0.03042 0.08564 -0.03425 -0.06024 0.16152 -0.00185 -0.32305 0.16152 0.00185 -0.32305 0.01792 0.00660 -0.00217 0.01792 -0.00660 -0.00217 -0.01792 -0.00660 -0.00217 -0.01792 0.00660 -0.00217 -0.01418 0.32387 -0.03184 0.07719 0.04064 0.08202 -0.01418 -0.32387 -0.03184 0.07719 -0.04064 0.08202 0.15790 -0.00079 0.32289 0.15790 0.00079 0.32289 0.01418 -0.32387 -0.03184 -0.07719 -0.04064 0.08202 0.01418 0.32387 -0.03184 -0.07719 0.04064 0.08202 -0.15790 -0.00079 0.32289 -0.15790 0.00079 0.32289 -0.01733 -0.02198 -0.03147 0.01733 -0.02198 0.03147 0.01733 0.02198 -0.03147 -0.01733 0.02198 0.03147 -0.00042 -0.00172 -0.00136 -0.20631 -0.26121 0.36944 0.00042 -0.00172 0.00136 0.20631 -0.26121 -0.36944 0.00849 0.02200 0.01952 -0.00849 0.02200 -0.01952 0.00042 0.00172 -0.00136 0.20631 0.26121 0.36944 -0.00042 0.00172 0.00136 -0.20631 0.26121 -0.36944 0.00849 -0.02200 -0.01952 -0.00849 -0.02200 0.01952 0.01691 0.02285 0.03157 0.01691 -0.02285 0.03157 0.01691 0.02285 -0.03157 0.01691 -0.02285 -0.03157 -0.00020 -0.00099 -0.00102 -0.20540 -0.26386 0.36838 -0.00020 0.00099 -0.00102 -0.20540 0.26386 0.36838 0.00651 0.01835 0.01731 0.00651 -0.01835 0.01731 -0.00020 -0.00099 0.00102 -0.20540 -0.26386 -0.36838 -0.00020 0.00099 0.00102 -0.20540 0.26386 -0.36838 0.00651 -0.01835 -0.01731 0.00651 0.01835 -0.01731 0.01750 0.02161 0.03141 -0.01750 0.02161 -0.03141 0.01750 0.02161 -0.03141 -0.01750 0.02161 0.03141 -0.00058 -0.00246 -0.00173 -0.20727 -0.25956 0.36869 0.00058 -0.00246 0.00173 0.20727 -0.25956 -0.36869 0.01207 0.03150 0.02884 -0.01207 0.03150 -0.02884 -0.00058 -0.00246 0.00173 -0.20727 -0.25956 -0.36869 0.00058 -0.00246 -0.00173 0.20727 -0.25956 0.36869 -0.01207 0.03150 0.02884 0.01207 0.03150 -0.02884 -0.01755 -0.02387 -0.03159 -0.01755 0.02387 -0.03159 0.01755 0.02387 -0.03159 0.01755 -0.02387 -0.03159 -0.00020 -0.00247 -0.00147 -0.20626 -0.26292 0.36714 -0.00020 0.00247 -0.00147 -0.20626 0.26292 0.36714 0.01095 0.02900 0.02646 0.01095 -0.02900 0.02646 0.00020 0.00247 -0.00147 0.20626 0.26292 0.36714 0.00020 -0.00247 -0.00147 0.20626 -0.26292 0.36714 -0.01095 0.02900 0.02646 -0.01095 -0.02900 0.02646 0.00033 0.00162 0.00324 -0.00033 0.00162 -0.00324 -0.00033 -0.00162 0.00324 0.00033 -0.00162 -0.00324 -0.01209 -0.02816 -0.02778 0.01300 0.01411 -0.02227 0.01209 -0.02816 0.02778 -0.01300 0.01411 0.02227 0.14083 0.34207 0.33252 -0.14083 0.34207 -0.33252 0.01209 0.02816 -0.02778 -0.01300 -0.01411 -0.02227 -0.01209 0.02816 0.02778 0.01300 -0.01411 0.02227 0.14083 -0.34207 -0.33252 -0.14083 -0.34207 0.33252 -0.00106 -0.00227 -0.00403 0.00106 -0.00227 0.00403 -0.00106 -0.00227 0.00403 0.00106 -0.00227 -0.00403 -0.01211 -0.02810 -0.02781 0.01906 0.02037 -0.03240 0.01211 -0.02810 0.02781 -0.01906 0.02037 0.03240 0.14076 0.34123 0.33194 -0.14076 0.34123 -0.33194 -0.01211 -0.02810 0.02781 0.01906 0.02037 0.03240 0.01211 -0.02810 -0.02781 -0.01906 0.02037 -0.03240 -0.14076 0.34123 0.33194 0.14076 0.34123 -0.33194 0.00034 -0.00202 -0.00324 0.00034 0.00202 -0.00324 0.00034 -0.00202 0.00324 0.00034 0.00202 0.00324 -0.01267 -0.03683 -0.02918 0.00655 0.01378 -0.01920 -0.01267 0.03683 -0.02918 0.00655 -0.01378 -0.01920 0.14032 0.34368 0.33047 0.14032 -0.34368 0.33047 -0.01267 -0.03683 0.02918 0.00655 0.01378 0.01920 -0.01267 0.03683 0.02918 0.00655 -0.01378 0.01920 0.14032 -0.34368 -0.33047 0.14032 0.34368 -0.33047 0.00023 0.00262 0.00393 0.00023 -0.00262 0.00393 -0.00023 -0.00262 0.00393 -0.00023 0.00262 0.00393 -0.01264 -0.03666 -0.02917 0.01458 0.02175 -0.02950 -0.01264 0.03666 -0.02917 0.01458 -0.02175 -0.02950 0.14017 0.34278 0.33004 0.14017 -0.34278 0.33004 0.01264 0.03666 -0.02917 -0.01458 -0.02175 -0.02950 0.01264 -0.03666 -0.02917 -0.01458 0.02175 -0.02950 -0.14017 0.34278 0.33004 -0.14017 -0.34278 0.33004 6 6 6 6 6 1 6 1 1 1 6 1 6 1 1 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A2|A1|B2|B1|A2|A1|B2|A2|B1|A1|B1|B2|A2|A1|B2|A2|B2|A2|A1|B1|B1|A1|B2|B1|A2|A1|B2|A1|A2|B1|B2|A2|B1|A1|A2|B1|B2|A1|A2|B2|B1|A1 158.4681 236.3519 323.6723 428.0666 445.3706 724.9133 737.3273 737.6973 787.6277 814.9942 825.0854 854.4317 857.5984 883.2345 901.7742 925.4478 944.7511 955.8875 975.3583 986.1079 1041.9415 1048.6342 1116.1345 1117.2776 1124.7795 1125.8072 1136.8043 1156.0984 1194.8890 1262.4768 1273.5266 1296.9075 1559.3495 1566.9265 3025.7965 3033.1272 3036.2492 3046.9760 3087.9515 3089.6321 3117.6698 3120.2972 2.9496 3.2713 2.8842 2.5377 2.6962 1.5400 2.5210 4.1163 1.3873 2.9798 1.6572 2.7633 1.7290 1.5380 1.5509 1.7626 2.5716 2.7045 1.3532 1.5568 1.7517 1.5515 1.4032 1.6275 1.4092 2.6988 1.3626 1.6310 1.3290 1.9034 1.8029 2.2053 5.7307 5.6893 1.0860 1.0873 1.0856 1.0907 1.0836 1.0840 1.1126 1.1123 0.0436 0.1077 0.1780 0.2740 0.3151 0.4768 0.8075 1.3198 0.5071 1.1661 0.6647 1.1886 0.7492 0.7069 0.7431 0.8894 1.3524 1.4559 0.7585 0.8920 1.1205 1.0052 1.0299 1.1970 1.0504 2.0153 1.0375 1.2844 1.1180 1.7874 1.7228 2.1855 8.2100 8.2302 5.8583 5.8934 5.8965 5.9659 6.0880 6.0966 6.3716 6.3809 0.0000 0.1715 0.5526 17.0013 0.0000 10.6629 12.7674 0.0000 94.5916 0.5954 11.4016 0.7569 0.0000 2.1396 5.1300 0.0000 14.4474 0.0000 0.5043 4.8219 0.0209 0.0857 0.1868 0.7235 0.0000 0.1894 6.1582 6.8421 0.0000 3.8452 32.0789 0.0000 4.5933 0.0295 0.0000 12.7769 38.2083 66.8851 0.0000 37.6217 21.9525 31.4086 -0.05 0.02 -0.08 0.05 0.02 0.08 0.05 -0.02 -0.08 -0.05 -0.02 0.08 0.12 0.10 -0.11 -0.03 -0.11 -0.19 -0.12 0.10 0.11 0.03 -0.11 0.19 0.26 0.17 -0.24 -0.26 0.17 0.24 -0.12 -0.10 -0.11 0.03 0.11 -0.19 0.12 -0.10 0.11 -0.03 0.11 0.19 0.26 -0.17 0.24 -0.26 -0.17 -0.24 0.00 -0.00 0.06 0.00 0.00 0.06 -0.00 0.00 0.06 -0.00 -0.00 0.06 0.21 0.00 -0.05 -0.05 -0.04 -0.00 0.21 -0.00 -0.05 -0.05 0.04 -0.00 0.42 0.00 -0.13 0.42 -0.00 -0.13 -0.21 -0.00 -0.05 0.05 0.04 -0.00 -0.21 0.00 -0.05 0.05 -0.04 -0.00 -0.42 0.00 -0.13 -0.42 -0.00 -0.13 0.05 0.03 -0.01 -0.05 0.03 0.01 0.05 0.03 0.01 -0.05 0.03 -0.01 0.18 -0.03 -0.07 -0.07 0.05 -0.04 -0.18 -0.03 0.07 0.07 0.05 0.04 0.42 -0.06 -0.14 -0.42 -0.06 0.14 0.18 -0.03 0.07 -0.07 0.05 0.04 -0.18 -0.03 -0.07 0.07 0.05 -0.04 -0.42 -0.06 -0.14 0.42 -0.06 0.14 -0.11 -0.02 -0.12 -0.11 0.02 -0.12 -0.11 -0.02 0.12 -0.11 0.02 0.12 0.07 0.00 0.06 -0.03 -0.14 0.07 0.07 -0.00 0.06 -0.03 0.14 0.07 0.42 0.00 -0.09 0.42 -0.00 -0.09 0.07 0.00 -0.06 -0.03 -0.14 -0.07 0.07 -0.00 -0.06 -0.03 0.14 -0.07 0.42 -0.00 0.09 0.42 0.00 0.09 0.02 0.15 -0.05 -0.02 0.15 0.05 -0.02 -0.15 -0.05 0.02 -0.15 0.05 -0.10 0.01 -0.04 0.03 -0.27 -0.11 0.10 0.01 0.04 -0.03 -0.27 0.11 -0.32 0.12 -0.06 0.32 0.12 0.06 0.10 -0.01 -0.04 -0.03 0.27 -0.11 -0.10 -0.01 0.04 0.03 0.27 0.11 -0.32 -0.12 0.06 0.32 -0.12 -0.06 0.07 -0.01 0.01 0.07 0.01 0.01 -0.07 0.01 0.01 -0.07 -0.01 0.01 -0.08 -0.00 0.00 0.04 -0.03 0.05 -0.08 0.00 0.00 0.04 0.03 0.05 0.41 0.03 -0.25 0.41 -0.03 -0.25 0.08 0.00 0.00 -0.04 0.03 0.05 0.08 -0.00 0.00 -0.04 -0.03 0.05 -0.41 0.03 -0.25 -0.41 -0.03 -0.25 0.10 0.08 0.12 -0.10 0.08 -0.12 0.10 0.08 -0.12 -0.10 0.08 0.12 -0.01 -0.05 0.02 0.36 -0.17 -0.15 0.01 -0.05 -0.02 -0.36 -0.17 0.15 -0.03 -0.14 0.12 0.03 -0.14 -0.12 -0.01 -0.05 -0.02 0.36 -0.17 0.15 0.01 -0.05 0.02 -0.36 -0.17 -0.15 0.03 -0.14 0.12 -0.03 -0.14 -0.12 0.20 -0.00 -0.02 -0.20 -0.00 0.02 -0.20 0.00 -0.02 0.20 0.00 0.02 0.02 -0.12 -0.12 -0.35 0.11 -0.03 -0.02 -0.12 0.12 0.35 0.11 0.03 0.09 -0.08 -0.18 -0.09 -0.08 0.18 -0.02 0.12 -0.12 0.35 -0.11 -0.03 0.02 0.12 0.12 -0.35 -0.11 0.03 0.09 0.08 0.18 -0.09 0.08 -0.18 0.04 0.02 0.02 0.04 -0.02 0.02 0.04 0.02 -0.02 0.04 -0.02 -0.02 -0.08 -0.00 -0.00 0.09 0.16 0.11 -0.08 0.00 -0.00 0.09 -0.16 0.11 0.36 0.06 -0.25 0.36 -0.06 -0.25 -0.08 -0.00 0.00 0.09 0.16 -0.11 -0.08 0.00 0.00 0.09 -0.16 -0.11 0.36 -0.06 0.25 0.36 0.06 0.25 0.17 -0.04 0.09 0.17 0.04 0.09 -0.17 0.04 0.09 -0.17 -0.04 0.09 0.00 -0.00 -0.09 -0.34 0.03 -0.01 0.00 0.00 -0.09 -0.34 -0.03 -0.01 -0.29 -0.03 0.06 -0.29 0.03 0.06 -0.00 0.00 -0.09 0.34 -0.03 -0.01 -0.00 -0.00 -0.09 0.34 0.03 -0.01 0.29 -0.03 0.06 0.29 0.03 0.06 -0.02 0.11 -0.02 -0.02 -0.11 -0.02 -0.02 0.11 0.02 -0.02 -0.11 0.02 0.04 -0.01 -0.01 -0.10 0.41 0.19 0.04 0.01 -0.01 -0.10 -0.41 0.19 -0.04 -0.09 0.11 -0.04 0.09 0.11 0.04 -0.01 0.01 -0.10 0.41 -0.19 0.04 0.01 0.01 -0.10 -0.41 -0.19 -0.04 0.09 -0.11 -0.04 -0.09 -0.11 0.04 -0.07 -0.03 -0.04 -0.07 0.03 0.04 -0.07 0.03 -0.04 -0.07 -0.03 0.10 0.10 0.11 0.01 -0.22 -0.10 -0.10 0.10 -0.11 -0.01 -0.22 0.10 -0.10 -0.07 0.37 0.10 -0.07 -0.37 0.10 0.10 -0.11 0.01 -0.22 0.10 -0.10 0.10 0.11 -0.01 -0.22 -0.10 0.10 -0.07 0.37 -0.10 -0.07 -0.37 0.05 0.02 -0.01 -0.05 0.02 0.01 -0.05 -0.02 -0.01 0.05 -0.02 0.01 0.10 0.03 0.05 -0.13 -0.18 -0.16 -0.10 0.03 -0.05 0.13 -0.18 0.16 -0.18 -0.13 0.33 0.18 -0.13 -0.33 -0.10 -0.03 0.05 0.13 0.18 -0.16 0.10 -0.03 -0.05 -0.13 0.18 0.16 -0.18 0.13 -0.33 0.18 0.13 0.33 -0.02 -0.11 -0.01 -0.02 0.11 -0.01 0.02 0.11 -0.01 0.02 -0.11 -0.01 0.00 -0.01 -0.01 0.00 0.43 0.20 0.00 0.01 -0.01 0.00 -0.43 0.20 0.06 -0.09 0.05 0.06 0.09 0.05 -0.00 0.01 -0.01 -0.00 -0.43 0.20 -0.00 -0.01 -0.01 -0.00 0.43 0.20 -0.06 -0.09 0.05 -0.06 0.09 0.05 0.02 -0.03 0.00 -0.02 -0.03 -0.00 0.02 -0.03 -0.00 -0.02 -0.03 0.00 -0.06 0.03 0.08 0.05 -0.02 0.02 0.06 0.03 -0.08 -0.05 -0.02 -0.02 0.47 0.01 -0.13 -0.47 0.01 0.13 -0.06 0.03 -0.08 0.05 -0.02 -0.02 0.06 0.03 0.08 -0.05 -0.02 0.02 -0.47 0.01 -0.13 0.47 0.01 0.13 0.05 0.07 0.02 -0.05 0.07 -0.02 -0.05 -0.07 0.02 0.05 -0.07 -0.02 -0.03 0.04 0.09 -0.06 -0.11 -0.02 0.03 0.04 -0.09 0.06 -0.11 0.02 0.46 -0.02 -0.07 -0.46 -0.02 0.07 0.03 -0.04 0.09 0.06 0.11 -0.02 -0.03 -0.04 -0.09 -0.06 0.11 0.02 0.46 0.02 0.07 -0.46 0.02 -0.07 0.16 -0.04 -0.09 -0.16 -0.04 0.09 0.16 -0.04 0.09 -0.16 -0.04 -0.09 -0.02 0.02 -0.03 0.26 0.07 0.22 0.02 0.02 0.03 -0.26 0.07 -0.22 -0.16 0.20 -0.16 0.16 0.20 0.16 -0.02 0.02 0.03 0.26 0.07 -0.22 0.02 0.02 -0.03 -0.26 0.07 0.22 0.16 0.20 -0.16 -0.16 0.20 0.16 0.04 0.08 0.15 -0.04 0.08 -0.15 -0.04 -0.08 0.15 0.04 -0.08 -0.15 0.08 0.04 -0.03 0.14 0.09 0.36 -0.08 0.04 0.03 -0.14 0.09 -0.36 -0.12 0.17 -0.09 0.12 0.17 0.09 -0.08 -0.04 -0.03 -0.14 -0.09 0.36 0.08 -0.04 0.03 0.14 -0.09 -0.36 -0.12 -0.17 0.09 0.12 -0.17 -0.09 -0.05 0.06 0.04 -0.05 -0.06 0.04 0.05 -0.06 0.04 0.05 0.06 0.04 -0.01 0.02 -0.03 -0.12 0.21 0.14 -0.01 -0.02 -0.03 -0.12 -0.21 0.14 -0.10 0.29 -0.27 -0.10 -0.29 -0.27 0.01 -0.02 -0.03 0.12 -0.21 0.14 0.01 0.02 -0.03 0.12 0.21 0.14 0.10 0.29 -0.27 0.10 -0.29 -0.27 -0.00 -0.00 0.09 -0.00 0.00 0.09 -0.00 -0.00 -0.09 -0.00 0.00 -0.09 -0.00 -0.02 0.07 -0.19 0.01 -0.18 -0.00 0.02 0.07 -0.19 -0.01 -0.18 0.23 -0.26 0.22 0.23 0.26 0.22 -0.00 -0.02 -0.07 -0.19 0.01 0.18 -0.00 0.02 -0.07 -0.19 -0.01 0.18 0.23 0.26 -0.22 0.23 -0.26 -0.22 -0.02 -0.08 0.05 -0.02 0.08 0.05 -0.02 -0.08 -0.05 -0.02 0.08 -0.05 0.04 0.02 0.07 -0.19 0.26 0.10 0.04 -0.02 0.07 -0.19 -0.26 0.10 -0.10 0.29 -0.14 -0.10 -0.29 -0.14 0.04 0.02 -0.07 -0.19 0.26 -0.10 0.04 -0.02 -0.07 -0.19 -0.26 -0.10 -0.10 -0.29 0.14 -0.10 0.29 0.14 -0.02 -0.08 0.06 -0.02 0.08 0.06 0.02 0.08 0.06 0.02 -0.08 0.06 -0.00 0.01 -0.05 0.39 -0.20 0.07 -0.00 -0.01 -0.05 0.39 0.20 0.07 -0.14 0.11 -0.11 -0.14 -0.11 -0.11 0.00 -0.01 -0.05 -0.39 0.20 0.07 0.00 0.01 -0.05 -0.39 -0.20 0.07 0.14 0.11 -0.11 0.14 -0.11 -0.11 -0.09 -0.01 -0.00 0.09 -0.01 0.00 -0.09 -0.01 0.00 0.09 -0.01 -0.00 0.04 0.01 -0.00 0.42 -0.08 0.23 -0.04 0.01 0.00 -0.42 -0.08 -0.23 0.04 0.03 -0.03 -0.04 0.03 0.03 0.04 0.01 0.00 0.42 -0.08 -0.23 -0.04 0.01 -0.00 -0.42 -0.08 0.23 -0.04 0.03 -0.03 0.04 0.03 0.03 0.02 0.11 -0.01 0.02 -0.11 -0.01 0.02 0.11 0.01 0.02 -0.11 0.01 0.00 0.03 0.04 -0.21 -0.14 -0.30 0.00 -0.03 0.04 -0.21 0.14 -0.30 -0.03 0.24 -0.16 -0.03 -0.24 -0.16 0.00 0.03 -0.04 -0.21 -0.14 0.30 0.00 -0.03 -0.04 -0.21 0.14 0.30 -0.03 -0.24 0.16 -0.03 0.24 0.16 -0.03 0.07 -0.05 0.03 0.07 0.05 0.03 -0.07 -0.05 -0.03 -0.07 0.05 0.00 0.02 0.01 -0.22 0.40 0.13 -0.00 0.02 -0.01 0.22 0.40 -0.13 0.01 -0.08 0.11 -0.01 -0.08 -0.11 -0.00 -0.02 0.01 0.22 -0.40 0.13 0.00 -0.02 -0.01 -0.22 -0.40 -0.13 0.01 0.08 -0.11 -0.01 0.08 0.11 0.11 -0.04 -0.09 0.11 0.04 -0.09 -0.11 0.04 -0.09 -0.11 -0.04 -0.09 0.07 0.02 0.11 0.12 0.03 0.01 0.07 -0.02 0.11 0.12 -0.03 0.01 -0.16 0.39 -0.15 -0.16 -0.39 -0.15 -0.07 -0.02 0.11 -0.12 -0.03 0.01 -0.07 0.02 0.11 -0.12 0.03 0.01 0.16 0.39 -0.15 0.16 -0.39 -0.15 0.01 -0.04 0.07 -0.01 -0.04 -0.07 0.01 -0.04 -0.07 -0.01 -0.04 0.07 0.01 0.02 -0.01 -0.00 0.39 0.22 -0.01 0.02 0.01 0.00 0.39 -0.22 0.02 -0.14 0.16 -0.02 -0.14 -0.16 0.01 0.02 0.01 -0.00 0.39 -0.22 -0.01 0.02 -0.01 0.00 0.39 0.22 -0.02 -0.14 0.16 0.02 -0.14 -0.16 0.06 0.10 -0.01 0.06 -0.10 -0.01 -0.06 -0.10 -0.01 -0.06 0.10 -0.01 0.02 -0.03 -0.02 0.30 0.10 0.33 0.02 0.03 -0.02 0.30 -0.10 0.33 -0.04 -0.12 0.09 -0.04 0.12 0.09 -0.02 0.03 -0.02 -0.30 -0.10 0.33 -0.02 -0.03 -0.02 -0.30 0.10 0.33 0.04 -0.12 0.09 0.04 0.12 0.09 0.04 0.00 -0.05 -0.04 0.00 0.05 -0.04 -0.00 -0.05 0.04 -0.00 0.05 -0.01 0.03 -0.04 0.35 0.00 0.17 0.01 0.03 0.04 -0.35 0.00 -0.17 0.10 -0.22 0.17 -0.10 -0.22 -0.17 0.01 -0.03 -0.04 -0.35 -0.00 0.17 -0.01 -0.03 0.04 0.35 -0.00 -0.17 0.10 0.22 -0.17 -0.10 0.22 0.17 -0.07 0.06 0.09 -0.07 -0.06 0.09 -0.07 0.06 -0.09 -0.07 -0.06 -0.09 0.03 -0.00 0.05 0.45 -0.10 0.08 0.03 0.00 0.05 0.45 0.10 0.08 -0.04 0.10 -0.01 -0.04 -0.10 -0.01 0.03 -0.00 -0.05 0.45 -0.10 -0.08 0.03 0.00 -0.05 0.45 0.10 -0.08 -0.04 -0.10 0.01 -0.04 0.10 0.01 -0.01 -0.00 0.06 0.01 -0.00 -0.06 -0.01 -0.00 -0.06 0.01 -0.00 0.06 0.05 -0.04 0.10 -0.06 0.15 0.01 -0.05 -0.04 -0.10 0.06 0.15 -0.01 -0.15 0.36 -0.23 0.15 0.36 0.23 0.05 -0.04 -0.10 -0.06 0.15 -0.01 -0.05 -0.04 0.10 0.06 0.15 0.01 0.15 0.36 -0.23 -0.15 0.36 0.23 -0.05 0.01 0.10 0.05 0.01 -0.10 0.05 -0.01 0.10 -0.05 -0.01 -0.10 -0.06 0.04 -0.10 -0.22 -0.09 -0.10 0.06 0.04 0.10 0.22 -0.09 0.10 0.11 -0.33 0.20 -0.11 -0.33 -0.20 0.06 -0.04 -0.10 0.22 0.09 -0.10 -0.06 -0.04 0.10 -0.22 0.09 0.10 0.11 0.33 -0.20 -0.11 0.33 0.20 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.02 0.33 -0.03 0.09 0.03 0.06 -0.02 -0.33 -0.03 0.09 -0.03 0.06 0.16 0.00 0.32 0.16 -0.00 0.32 -0.02 0.33 0.03 0.09 0.03 -0.06 -0.02 -0.33 0.03 0.09 -0.03 -0.06 0.16 -0.00 -0.32 0.16 0.00 -0.32 0.02 0.01 -0.00 0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 0.01 -0.00 -0.01 0.32 -0.03 0.08 0.04 0.08 -0.01 -0.32 -0.03 0.08 -0.04 0.08 0.16 -0.00 0.32 0.16 0.00 0.32 0.01 -0.32 -0.03 -0.08 -0.04 0.08 0.01 0.32 -0.03 -0.08 0.04 0.08 -0.16 -0.00 0.32 -0.16 0.00 0.32 -0.02 -0.02 -0.03 0.02 -0.02 0.03 0.02 0.02 -0.03 -0.02 0.02 0.03 -0.00 -0.00 -0.00 -0.21 -0.26 0.37 0.00 -0.00 0.00 0.21 -0.26 -0.37 0.01 0.02 0.02 -0.01 0.02 -0.02 0.00 0.00 -0.00 0.21 0.26 0.37 -0.00 0.00 0.00 -0.21 0.26 -0.37 0.01 -0.02 -0.02 -0.01 -0.02 0.02 0.02 0.02 0.03 0.02 -0.02 0.03 0.02 0.02 -0.03 0.02 -0.02 -0.03 -0.00 -0.00 -0.00 -0.21 -0.26 0.37 -0.00 0.00 -0.00 -0.21 0.26 0.37 0.01 0.02 0.02 0.01 -0.02 0.02 -0.00 -0.00 0.00 -0.21 -0.26 -0.37 -0.00 0.00 0.00 -0.21 0.26 -0.37 0.01 -0.02 -0.02 0.01 0.02 -0.02 0.02 0.02 0.03 -0.02 0.02 -0.03 0.02 0.02 -0.03 -0.02 0.02 0.03 -0.00 -0.00 -0.00 -0.21 -0.26 0.37 0.00 -0.00 0.00 0.21 -0.26 -0.37 0.01 0.03 0.03 -0.01 0.03 -0.03 -0.00 -0.00 0.00 -0.21 -0.26 -0.37 0.00 -0.00 -0.00 0.21 -0.26 0.37 -0.01 0.03 0.03 0.01 0.03 -0.03 -0.02 -0.02 -0.03 -0.02 0.02 -0.03 0.02 0.02 -0.03 0.02 -0.02 -0.03 -0.00 -0.00 -0.00 -0.21 -0.26 0.37 -0.00 0.00 -0.00 -0.21 0.26 0.37 0.01 0.03 0.03 0.01 -0.03 0.03 0.00 0.00 -0.00 0.21 0.26 0.37 0.00 -0.00 -0.00 0.21 -0.26 0.37 -0.01 0.03 0.03 -0.01 -0.03 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.03 0.01 0.01 -0.02 0.01 -0.03 0.03 -0.01 0.01 0.02 0.14 0.34 0.33 -0.14 0.34 -0.33 0.01 0.03 -0.03 -0.01 -0.01 -0.02 -0.01 0.03 0.03 0.01 -0.01 0.02 0.14 -0.34 -0.33 -0.14 -0.34 0.33 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.03 0.02 0.02 -0.03 0.01 -0.03 0.03 -0.02 0.02 0.03 0.14 0.34 0.33 -0.14 0.34 -0.33 -0.01 -0.03 0.03 0.02 0.02 0.03 0.01 -0.03 -0.03 -0.02 0.02 -0.03 -0.14 0.34 0.33 0.14 0.34 -0.33 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.01 0.01 -0.02 -0.01 0.04 -0.03 0.01 -0.01 -0.02 0.14 0.34 0.33 0.14 -0.34 0.33 -0.01 -0.04 0.03 0.01 0.01 0.02 -0.01 0.04 0.03 0.01 -0.01 0.02 0.14 -0.34 -0.33 0.14 0.34 -0.33 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.04 -0.03 0.01 0.02 -0.03 -0.01 0.04 -0.03 0.01 -0.02 -0.03 0.14 0.34 0.33 0.14 -0.34 0.33 0.01 0.04 -0.03 -0.01 -0.02 -0.03 0.01 -0.04 -0.03 -0.01 0.02 -0.03 -0.14 0.34 0.33 -0.14 -0.34 0.33 6 6 6 6 6 1 6 1 1 1 6 1 6 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 1 6 1 1 1 6 1 6 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 104.06260 451.76968 772.29599 798.33870 1.0 -0.0 0.0 0.0 1.0 0.0 0.0 -0.0 1.0 asymmetric 2 0.19172 0.11215 0.10849 3.99483 2.33685 2.26062 335453.3 228.00 340.06 465.69 615.89 640.79 1042.99 1060.85 1061.38 1133.22 1172.59 1187.11 1229.34 1233.89 1270.78 1297.45 1331.51 1359.29 1375.31 1403.32 1418.79 1499.12 1508.75 1605.87 1607.51 1618.31 1619.79 1635.61 1663.37 1719.18 1816.42 1832.32 1865.96 2243.56 2254.46 4353.45 4363.99 4368.49 4383.92 4442.87 4445.29 4485.63 4489.41 0.127767 0.133917 0.134862 0.098670 -309.093727 -309.087577 -309.086633 -309.122824 84.034 25.541 76.171 0.000 0.000 0.000 0.889 2.981 39.837 0.889 2.981 25.746 82.257 19.579 10.588 1 0.621 1.893 2.568 2 0.655 1.785 1.830 3 0.708 1.628 1.291 4 0.790 1.409 0.865 5 0.805 1.371 0.810 0.411977e-45 -45.385127 -104.503117 0.241968e+14 13.383759 30.817243 0.104524e-57 -57.980783 -133.505686 1 0.127635e+01 0.105968 0.244001 2 0.830983e+00 -0.080408 -0.185146 3 0.579500e+00 -0.236947 -0.545590 4 0.407649e+00 -0.389713 -0.897348 5 0.386486e+00 -0.412866 -0.950659 0.613908e+01 0.788103 1.814674 1 0.187079e+01 0.272025 0.626360 2 0.146981e+01 0.167261 0.385134 3 0.126539e+01 0.102224 0.235379 4 0.114512e+01 0.058850 0.135508 5 0.113196e+01 0.053831 0.123949 0.100000e+01 0.000000 0.000000 0.417250e+08 7.620396 17.546610 0.944625e+05 4.975260 11.455959 = 0.952 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 0.1778 0.1778 -50.3307 -45.2263 -45.6223 -0.0000 0.0000 -0.0000 -3.2709 1.8334 1.4375 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.7027 -0.0000 -0.0000 -1.7747 0.0000 -0.0000 -2.1336 -0.0000 -546.0652 -253.6235 -238.3517 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -118.1274 -113.7992 -70.6537 0.0000 0.0000 0.0000 (B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(B1)|(B2)|(A1)|(A2)|(B2)|(A2)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A2)|(A2)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(B2)|(B1)|(A2)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A2)|(B2)|(B2)|(A2)|(A1)|(A2)|(B1)|(B2)|(A1)|(A2)|(B1)|(A2)|(A1)|(A1)|(B1)|(A1)|(A1)|(B1)|(B2)|(B1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A2)|(B1)|(B2)|(B1)|(A2)|(B2)|(B2)|(A2)|(A2)|(B1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A2)|(A2)|(A1)|(B1)|(A1)|(B1)|(A2)|(B2)|(B2)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(A1)|(B2)|(A1)|(B1)|(A2)|(B1)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B1)|(A2)|(A1)|(B1)|(B2)|(A2)|(B2)|(B2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(A1)|(A1)|(A2)|(A2)|(B2)|(B1)|(A2)|(A1)|(B2)|(B1)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B1)|(A2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A2)|(B2)|(A1)|(A2)|(B1)|(B2)|(A2)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(B2)|(A1)|(A2)|(B1)|(A2)|(A2)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A2)|(B1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A2)|(B2)|(B1)|(A1)|(A2)|(B1)|(A2)|(A2)|(B2)|(A1)|(B1)|(A2)|(A2)|(B2)|(A2)|(B2)|(B1)|(A2)|(A2)|(B2)|(A2)|(A1)|(A1)|(B1)|(B1)|(B2)|(B2)|(A2)|(A2) (A1)|(B1)|(B2)|(A2)|(B1)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A1)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B2)|(A2)|(B1)|(B1)|(A1) 0 1-A1 -309.2214944 6.063E-9 4.386E-7 0.1277674 0.1339174 -309.087577 -309.0866328 -309.1228241 -2.4318484,1.3631245,1.0687239,0.,0.,0. C02V [X(C8H8)] 0. 0. 0.0699404 0.1116211 0.1079995 -0.0694956 -0.0419213 -0.0957119 -0.0865491 -0.0233392 -0.0530754 0.0433444 0.1116211 -0.1079995 -0.0694956 0.0419213 -0.0957119 0.0865491 -0.0233392 0.0530754 0.0433444 0.1116211 0.1079995 0.0694956 -0.0419213 -0.0957119 0.0865491 0.0233392 0.0530754 0.0433444 0.1116211 -0.1079995 0.0694956 0.0419213 -0.0957119 -0.0865491 0.0233392 -0.0530754 0.0433444 -0.2057102 0.0126507 -0.1175451 -0.0535515 0.0732401 -0.0470745 -0.1464317 -0.2133176 0.0506892 -0.0311989 -0.0599308 -0.0612169 -0.0352146 0.0142799 -0.0870182 -0.0398129 -0.1226129 -0.0655759 -0.2057102 -0.0126507 -0.1175451 0.0535515 0.0732401 0.0470745 -0.1464317 0.2133176 0.0506892 -0.0311989 0.0599308 -0.0612169 0.0352146 0.0142799 0.0870182 -0.0398129 0.1226129 -0.0655759 0.1252879 -0.0303883 0.067969 -0.0396381 0.0081919 0.084166 0.128384 0.1101729 -0.0284577 0.1252879 0.0303883 0.067969 0.0396381 0.0081919 -0.084166 0.128384 -0.1101729 -0.0284577 -0.2057102 0.0126507 0.1175451 -0.0535515 0.0732401 0.0470745 0.1464317 0.2133176 0.0506892 -0.0311989 -0.0599308 0.0612169 -0.0352146 0.0142799 0.0870182 0.0398129 0.1226129 -0.0655759 -0.2057102 -0.0126507 0.1175451 0.0535515 0.0732401 -0.0470745 0.1464317 -0.2133176 0.0506892 -0.0311989 0.0599308 0.0612169 0.0352146 0.0142799 -0.0870182 0.0398129 -0.1226129 -0.0655759 0.1252879 0.0303883 -0.067969 0.0396381 0.0081919 0.084166 -0.128384 0.1101729 -0.0284577 0.1252879 -0.0303883 -0.067969 -0.0396381 0.0081919 -0.084166 -0.128384 -0.1101729 -0.0284577 83.454056|0.|86.3644345|0.|0.|79.8581446 -0.000000438 0.000000103 0.000000145 -0.000000438 -0.000000103 0.000000145 0.000000438 -0.000000103 0.000000145 0.000000438 0.000000103 0.000000145 -0.000000017 0.000001288 -0.000000212 -0.000000031 -0.000000253 -0.000000297 -0.000000017 -0.000001288 -0.000000212 -0.000000031 0.000000253 -0.000000297 -0.000000118 -0.000000284 0.000000364 -0.000000118 0.000000284 0.000000364 0.000000017 -0.000001288 -0.000000212 0.000000031 0.000000253 -0.000000297 0.000000017 0.000001288 -0.000000212 0.000000031 -0.000000253 -0.000000297 0.000000118 -0.000000284 0.000000364 0.000000118 0.000000284 0.000000364 96.0856 AuxInfo=1/0/N:5,7,13,11,3,4,2,1/E:(1,2,3,4)(5,6,7,8)/CRV:1.3,2.3,3.3,4.3/rA:16nCCCCC3HC3HHHC3HC3HHH/rB:s1;s2;s1s3;s3;s3;s4s5;s4;s5;s7;s1;s1;s2s11;s2;s13;s11;/rC:-.7981,-.7825,.6634;-.7981,.7825,.6634;.7981,.7825,.6634;.7981,-.7825,.6634;1.4906,.675,-.6732;1.2584,1.3611,1.4736;1.4906,-.675,-.6732;1.2584,-1.3611,1.4736;1.7992,1.4236,-1.4061;1.7992,-1.4236,-1.4061;-1.4906,-.675,-.6732;-1.2584,-1.3611,1.4736;-1.4906,.675,-.6732;-1.2584,1.3611,1.4736;-1.7992,1.4236,-1.4061;-1.7992,-1.4236,-1.4061;