Gaussian 09 GINC-KIMIK2064 CBGUSER 000225884 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.1883999999998 0 1 AuxInfo=1/0/N:24,25,23,13,14,11,20,21,12,16,8,15,10,9,18,19,17,22,7,5,6,4,3,2,1/E:(1,2)(7,8)(15,16)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OOOOOOO1C3C3C3C3CC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s8;s8;s10s13;;s1s2;s4;s5s17;s6s17;s15s18;s15s19;s3s7s15;s4;s5;s6;s11;s12;s12;s13;s14;s16;s16;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27786.inp" -scrdir="/scratch/" chk=000225884.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 15 16 16 17 17 18 19 20 21 23 23 23 24 24 24 25 25 25 9 16 10 16 12 22 17 23 18 24 19 25 22 11 12 13 10 11 14 26 27 28 14 29 30 20 21 22 31 32 18 19 20 21 33 34 35 36 37 38 39 40 41 42 43 1.3887 1.4662 1.3897 1.4652 1.4568 1.3863 1.3834 1.4545 1.3754 1.4511 1.367 1.4524 1.2074 1.4216 1.5041 1.3933 1.4286 1.3743 1.3755 1.0858 1.1097 1.108 1.415 1.0926 1.0859 1.4035 1.3898 1.4905 1.0977 1.098 1.423 1.4096 1.3963 1.4147 1.089 1.0937 1.0952 1.0975 1.0914 1.0943 1.0936 1.0977 1.0962 1.0931 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 10 12 17 18 19 11 11 12 1 1 10 2 2 9 8 8 9 3 3 3 8 8 27 8 8 14 10 10 13 20 20 21 1 1 1 2 2 31 4 4 18 5 5 17 6 6 17 15 15 18 15 15 19 3 3 7 4 4 4 35 35 36 5 5 5 38 38 39 6 6 6 41 41 42 1 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 16 16 22 23 24 25 12 13 13 10 11 11 9 14 14 9 26 26 8 27 28 27 28 28 14 29 29 13 30 30 21 22 22 2 31 32 31 32 32 18 19 19 17 20 20 17 21 21 18 33 33 19 34 34 7 15 15 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 106.059 106.0362 117.4446 115.155 117.6287 118.6801 117.362 121.7205 120.9096 109.8783 127.8117 122.31 109.8871 128.1294 121.9835 115.873 122.032 122.0932 110.138 109.4918 102.0189 112.34 111.9012 110.4595 122.0535 119.2268 118.7188 116.0587 122.3944 121.5468 121.5844 120.7746 117.6409 108.1335 107.8254 107.8507 107.8851 107.9204 116.9448 123.1496 118.1053 118.5272 114.1164 124.7861 121.0928 127.5501 111.9202 120.5224 118.9621 119.2472 121.7878 119.3056 121.5389 119.1554 121.1819 109.9826 128.8297 101.7309 109.7687 110.492 111.1235 111.8789 111.4426 110.3048 110.3857 101.5153 112.0057 110.9074 111.2554 101.4873 109.8926 110.1959 112.0315 111.9033 110.9508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 16 16 9 9 9 16 16 10 10 10 22 22 22 12 12 23 23 17 17 17 24 24 18 18 18 25 25 19 19 19 12 12 13 13 11 11 11 13 13 13 11 11 12 12 1 1 11 11 1 1 10 10 2 2 9 9 8 8 29 29 21 21 22 22 20 20 22 22 20 20 21 21 4 4 19 19 4 4 18 18 5 5 17 17 6 6 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 9 9 16 16 16 10 10 16 16 16 12 12 12 22 22 17 17 23 23 23 18 18 24 24 24 19 19 25 25 25 11 11 11 11 12 12 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 10 11 2 31 32 9 14 1 31 32 8 27 28 7 15 18 19 35 36 37 17 20 38 39 40 17 21 41 42 43 9 26 9 26 3 27 28 3 27 28 14 29 14 29 2 14 2 14 8 26 8 26 13 30 13 30 10 30 10 30 18 33 18 33 19 34 19 34 3 7 3 7 5 20 5 20 6 21 6 21 15 33 15 33 15 34 15 34 -0.4889 179.4979 0.7559 117.1641 -115.7071 0.4434 -179.5898 -0.738 -117.1075 115.6797 97.8558 -26.149 -143.1795 3.6798 -177.1226 55.449 -130.0 174.4991 -67.7422 55.5579 179.4328 -1.3519 -61.186 63.1274 -178.8121 0.8709 179.8825 -176.3043 64.9705 -57.5955 -178.9521 1.5269 0.0382 -179.4828 -166.098 -43.7587 81.1671 14.903 137.2423 -97.8319 0.2236 179.8577 179.1785 -1.1875 0.0298 -179.9395 -179.9578 0.0729 179.832 -0.6473 -0.1827 179.338 -179.7817 0.3135 0.1816 -179.7232 -0.3256 179.58 -179.9615 -0.0558 0.2195 179.6005 -179.6999 -0.3188 0.3987 -179.7399 -179.6796 0.1818 -4.0255 175.0934 176.0521 -4.8291 -5.528 175.2246 179.9428 0.6954 4.0636 -174.8719 178.8717 -0.0638 -179.9375 0.6979 -0.7739 179.8615 -179.5626 0.5727 -0.4722 179.6631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 218 258 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 89832 LenC2= 13615 LenP2D= 42113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.35D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00166 0.00189 0.00626 0.00775 0.00828 0.01031 0.01191 0.01283 0.01553 0.01754 0.01811 0.01841 0.01887 0.01951 0.01964 0.02011 0.02034 0.02051 0.02056 0.02083 0.02090 0.02112 0.02170 0.02198 0.02249 0.02301 0.02495 0.02759 0.06135 0.07024 0.07358 0.07438 0.09902 0.09938 0.10028 0.10059 0.10573 0.10618 0.10661 0.11524 0.11794 0.11931 0.14302 0.14663 0.15687 0.15774 0.15947 0.15990 0.15999 0.16001 0.16013 0.16027 0.16038 0.16110 0.16152 0.16193 0.16734 0.22150 0.22391 0.22582 0.22799 0.23139 0.23650 0.23754 0.24470 0.24641 0.24704 0.24932 0.24953 0.25052 0.25255 0.25601 0.26064 0.26584 0.29102 0.30781 0.32555 0.32743 0.32837 0.33087 0.33690 0.33800 0.33931 0.33939 0.33991 0.34100 0.34230 0.34248 0.34355 0.34408 0.34431 0.34455 0.34551 0.34746 0.34916 0.35088 0.35314 0.35420 0.35885 0.37440 0.37926 0.38470 0.38689 0.39701 0.40495 0.41327 0.41599 0.43105 0.44408 0.44852 0.45106 0.45241 0.46707 0.46817 0.47911 0.48424 0.49040 0.50045 0.50541 0.56340 0.66662 0.94086 RFO step: Lambda=-6.60774391D-09. 1 2 3 0.00126254 0.00000203 0.00000000 0.00000296 0.00000249 0.00000249 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.68175 2.80620 2.67718 2.81449 2.85030 2.65217 2.65250 2.79732 2.65716 2.77059 2.64226 2.78529 2.37738 2.70081 2.85633 2.67927 2.67068 2.63312 2.63866 2.06586 2.08522 2.08080 2.68675 2.07079 2.06487 2.68164 2.66241 2.81243 2.08053 2.09034 2.70927 2.69692 2.65866 2.67236 2.06166 2.06555 2.07986 2.08073 2.09374 2.09097 2.09184 2.07860 2.08123 2.09215 2.07996 1.83710 1.83372 2.02492 2.05667 2.04685 2.11206 2.08676 2.10191 2.09452 1.92313 2.22596 2.13357 1.92881 2.22767 2.12627 2.04166 2.10751 2.13389 1.95024 1.87609 1.79668 1.95256 1.94985 1.93131 2.12747 2.08023 2.07547 2.03541 2.11970 2.12807 2.10307 2.12080 2.05929 1.87713 1.90400 1.90460 1.90158 1.90001 1.97411 2.13399 2.07177 2.07235 2.01128 2.15846 2.11313 2.19162 1.99756 2.09313 2.08179 2.07393 2.12739 2.10278 2.09973 2.08060 2.14226 1.95476 2.18616 1.83086 1.93090 1.92427 1.93253 1.91984 1.92364 1.93786 1.94323 1.83343 1.91399 1.91724 1.91669 1.81916 1.93779 1.94082 1.91479 1.93616 1.91356 -0.12928 3.04699 0.20321 2.26323 -1.85526 0.12467 -3.04855 -0.20138 -2.26297 1.86006 1.59739 -0.55122 -2.59093 0.01789 -3.12759 1.03276 -2.21831 3.12178 -1.07680 1.05556 3.05429 -0.06022 -1.02489 1.11309 -3.09642 0.51549 -2.67136 2.89086 0.83051 -1.30516 3.12926 0.00425 -0.01368 -3.13869 -1.47123 0.63333 2.80950 1.67170 -2.50692 -0.33075 0.00631 -3.13973 -3.13663 0.00051 0.00268 -3.10943 3.11176 -0.00035 3.11402 -0.04442 0.01091 3.13566 -3.11409 0.02333 -0.00737 3.13005 0.00434 -3.13306 -3.13282 0.01297 0.01007 3.13851 -3.13830 -0.00986 0.00384 3.13129 -3.13121 -0.00375 0.03468 -3.11092 -3.11353 0.02406 -0.07757 3.03771 -3.10964 0.00563 0.06637 -3.02768 3.10240 0.00835 3.09820 -0.02982 -0.01479 3.14037 -3.11220 0.04338 -0.01309 -3.14070 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00004 0.00007 -0.00004 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00010 0.00009 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 -0.00030 -0.00002 0.00002 0.00001 -0.00006 -0.00002 0.00001 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0.00003 0.00052 0.00050 -0.00010 -0.00012 0.00005 0.00007 0.00012 0.00014 0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00004 0.00001 -0.00030 -0.00027 -0.00031 -0.00028 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00007 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00008 0.00007 0.00001 -0.00002 0.00002 0.00000 0.00007 -0.00006 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00005 0.00003 -0.00001 0.00003 0.00002 -0.00008 -0.00005 0.00011 0.00010 0.00007 0.00005 0.00004 -0.00010 -0.00008 -0.00007 0.00004 0.00000 0.00000 0.00002 0.00000 0.00034 0.00035 0.00037 0.00034 0.00037 0.00016 0.00023 -0.00023 -0.00023 -0.00023 -0.00001 -0.00006 0.00024 0.00029 0.00027 -0.00001 -0.00001 -0.00003 -0.00003 0.00039 0.00044 0.00041 0.00041 0.00046 0.00043 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00006 0.00000 -0.00007 -0.00001 0.00008 0.00006 0.00009 0.00007 -0.00001 -0.00007 -0.00002 -0.00009 -0.00002 0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00007 0.00008 0.00008 0.00002 0.00003 -0.00002 0.00005 -0.00003 0.00006 -0.00006 -0.00005 0.00002 0.00004 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00010 0.00010 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00033 -0.00032 0.00000 -0.00006 0.00003 -0.00004 0.00000 0.00001 -0.00002 -0.00009 0.00007 0.00000 -0.00010 0.00006 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00006 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00002 0.00004 0.00005 0.00005 0.00004 -0.00005 0.00004 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00006 0.00002 0.00000 0.00002 0.00003 -0.00269 -0.00210 0.00422 0.00417 0.00425 0.00256 0.00199 -0.00417 -0.00410 -0.00421 -0.00033 -0.00037 -0.00036 0.00012 0.00012 0.00016 0.00016 0.00014 0.00011 0.00012 0.00023 0.00028 -0.00032 -0.00032 -0.00031 0.00031 0.00025 0.00017 0.00022 0.00020 -0.00013 -0.00012 -0.00011 -0.00010 -0.00024 -0.00015 -0.00021 -0.00026 -0.00017 -0.00023 0.00006 -0.00003 0.00008 -0.00001 0.00008 0.00060 -0.00047 0.00005 -0.00060 -0.00061 0.00006 0.00004 0.00052 0.00051 -0.00011 -0.00012 0.00005 0.00006 0.00014 0.00015 0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00022 -0.00021 -0.00021 -0.00021 -0.00001 -0.00006 -0.00001 -0.00007 0.00000 0.00006 0.00000 0.00006 -0.00003 0.00001 0.00003 0.00007 0.00004 0.00001 -0.00001 -0.00004 2.68180 2.80617 2.67724 2.81443 2.85025 2.65219 2.65254 2.79734 2.65713 2.77059 2.64228 2.78530 2.37736 2.70081 2.85634 2.67928 2.67070 2.63311 2.63865 2.06586 2.08522 2.08081 2.68676 2.07080 2.06487 2.68163 2.66241 2.81243 2.08042 2.09044 2.70927 2.69691 2.65867 2.67236 2.06166 2.06555 2.07986 2.08073 2.09373 2.09097 2.09183 2.07860 2.08122 2.09217 2.07995 1.83677 1.83341 2.02492 2.05661 2.04688 2.11201 2.08676 2.10192 2.09450 1.92304 2.22603 2.13357 1.92872 2.22773 2.12628 2.04164 2.10752 2.13390 1.95027 1.87615 1.79666 1.95255 1.94983 1.93129 2.12748 2.08022 2.07547 2.03539 2.11972 2.12807 2.10307 2.12080 2.05929 1.87693 1.90402 1.90464 1.90163 1.90005 1.97415 2.13394 2.07181 2.07236 2.01127 2.15847 2.11311 2.19165 1.99754 2.09312 2.08179 2.07392 2.12739 2.10277 2.09972 2.08061 2.14225 1.95475 2.18618 1.83086 1.93089 1.92426 1.93251 1.91985 1.92366 1.93785 1.94323 1.83342 1.91400 1.91724 1.91670 1.81914 1.93773 1.94084 1.91479 1.93618 1.91359 -0.13197 3.04489 0.20743 2.26740 -1.85100 0.12723 -3.04656 -0.20555 -2.26707 1.85585 1.59706 -0.55160 -2.59129 0.01800 -3.12747 1.03293 -2.21815 3.12192 -1.07669 1.05569 3.05452 -0.05993 -1.02521 1.11277 -3.09673 0.51580 -2.67111 2.89103 0.83073 -1.30496 3.12913 0.00413 -0.01379 -3.13879 -1.47147 0.63318 2.80929 1.67145 -2.50709 -0.33098 0.00637 -3.13976 -3.13655 0.00050 0.00276 -3.10883 3.11129 -0.00030 3.11342 -0.04503 0.01097 3.13570 -3.11357 0.02384 -0.00747 3.12994 0.00439 -3.13300 -3.13268 0.01312 0.01009 3.13849 -3.13828 -0.00988 0.00381 3.13130 -3.13124 -0.00375 0.03446 -3.11113 -3.11375 0.02385 -0.07758 3.03764 -3.10966 0.00557 0.06637 -3.02762 3.10240 0.00841 3.09817 -0.02981 -0.01476 3.14044 -3.11216 0.04338 -0.01310 -3.14074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.010152 0.001263 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.464985e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 15 16 16 17 17 18 19 20 21 23 23 23 24 24 24 25 25 25 9 16 10 16 12 22 17 23 18 24 19 25 22 11 12 13 10 11 14 26 27 28 14 29 30 20 21 22 31 32 18 19 20 21 33 34 35 36 37 38 39 40 41 42 43 1.4191 1.485 1.4167 1.4894 1.5083 1.4035 1.4036 1.4803 1.4061 1.4661 1.3982 1.4739 1.2581 1.4292 1.5115 1.4178 1.4133 1.3934 1.3963 1.0932 1.1034 1.1011 1.4218 1.0958 1.0927 1.4191 1.4089 1.4883 1.101 1.1062 1.4337 1.4272 1.4069 1.4142 1.091 1.093 1.1006 1.1011 1.108 1.1065 1.107 1.0999 1.1013 1.1071 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 9 10 12 17 18 19 11 11 12 1 1 10 2 2 9 8 8 9 3 3 3 8 8 27 8 8 14 10 10 13 20 20 21 1 1 1 2 2 31 4 4 18 5 5 17 6 6 17 15 15 18 15 15 19 3 3 7 4 4 4 35 35 36 5 5 5 38 38 39 6 6 6 41 41 42 1 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 16 16 22 23 24 25 12 13 13 10 11 11 9 14 14 9 26 26 8 27 28 27 28 28 14 29 29 13 30 30 21 22 22 2 31 32 31 32 32 18 19 19 17 20 20 17 21 21 18 33 33 19 34 34 7 15 15 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 105.258 105.0647 116.0192 117.8386 117.2759 121.012 119.5624 120.4306 120.007 110.1874 127.538 122.2443 110.5129 127.636 121.8262 116.9785 120.7515 122.2629 111.7406 107.4919 102.9422 111.8733 111.7182 110.6558 121.8951 119.1885 118.9159 116.6203 121.4497 121.9296 120.497 121.5131 117.9888 107.5519 109.0912 109.1253 108.9523 108.8624 113.1083 122.2688 118.7039 118.7367 115.2376 123.6704 121.0735 125.5709 114.4517 119.9273 119.2778 118.8276 121.8902 120.4802 120.3055 119.2095 122.7425 111.9994 125.2577 104.9004 110.6324 110.2527 110.7261 109.9988 110.2165 111.0311 111.3391 105.0478 109.6636 109.85 109.8184 104.2303 111.0272 111.2008 109.7092 110.9338 109.6387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 16 16 9 9 9 16 16 10 10 10 22 22 22 12 12 23 23 17 17 17 24 24 18 18 18 25 25 19 19 19 12 12 13 13 11 11 11 13 13 13 11 11 12 12 1 1 11 11 1 1 10 10 2 2 9 9 8 8 29 29 21 21 22 22 20 20 22 22 20 20 21 21 4 4 19 19 4 4 18 18 5 5 17 17 6 6 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 9 9 16 16 16 10 10 16 16 16 12 12 12 22 22 17 17 23 23 23 18 18 24 24 24 19 19 25 25 25 11 11 11 11 12 12 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 10 11 2 31 32 9 14 1 31 32 8 27 28 7 15 18 19 35 36 37 17 20 38 39 40 17 21 41 42 43 9 26 9 26 3 27 28 3 27 28 14 29 14 29 2 14 2 14 8 26 8 26 13 30 13 30 10 30 10 30 18 33 18 33 19 34 19 34 3 7 3 7 5 20 5 20 6 21 6 21 15 33 15 33 15 34 15 -7.4074 174.5795 11.6433 129.6736 -106.2985 7.143 -174.6691 -11.5385 -129.6585 106.5733 91.5239 -31.5828 -148.4496 1.0248 -179.1978 59.173 -127.0997 178.8648 -61.6959 60.4794 174.9979 -3.4502 -58.7217 63.7752 -177.4121 29.5355 -153.0579 165.634 47.5849 -74.7801 179.2935 0.2434 -0.7838 -179.8339 -84.2953 36.2872 160.9725 95.7816 -143.6359 -18.9506 0.3617 -179.8933 -179.7159 0.0291 0.1536 -178.1575 178.2908 -0.0202 178.4202 -2.5451 0.6252 179.6598 -178.4244 1.3364 -0.4221 179.3388 0.2485 -179.5111 -179.4971 0.7433 0.5771 179.8236 -179.8116 -0.565 0.2198 179.4099 -179.405 -0.215 1.9869 -178.2423 -178.3923 1.3785 -4.4442 174.0479 -178.1695 0.3226 3.8024 -173.4735 177.7543 0.4784 177.5137 -1.7088 -0.8473 179.9302 -178.3159 2.4852 -0.7498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1883999999998 AuxInfo=1/0/N:24,25,23,13,14,11,20,21,12,16,8,15,10,9,18,19,17,22,7,5,6,4,3,2,1/E:(1,2)(7,8)(15,16)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OOOOOOO1C3C3C3C3CC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s8;s8;s10s13;;s1s2;s4;s5s17;s6s17;s15s18;s15s19;s3s7s15;s4;s5;s6;s11;s12;s12;s13;s14;s16;s16;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373510 0.000000 6.118014 6.344025 0.000000 11.835022 11.193208 6.327653 0.000000 10.491905 9.830400 4.993434 2.745678 0.000000 10.965533 10.617639 5.923241 2.898748 4.837392 0.000000 6.546770 7.022701 2.261175 6.478482 6.091926 5.046630 0.000000 3.707581 4.132050 2.427596 8.398190 6.977114 7.802522 3.480306 0.000000 1.388662 2.307111 4.786642 10.479690 9.105076 9.722431 5.392248 2.369572 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1.01935 1.20798 1.22172 0.21739 0.39314 0.41485 1.13227 0.85943 0.93833 0.90743 1.07610 1.09104 1.28573 0.30591 0.25144 0.44293 1.13226 0.85941 0.93972 0.89700 1.18801 1.04737 1.22162 0.37820 0.23590 0.39409 1.13228 0.85938 0.94445 0.88977 1.03798 1.18284 1.23190 0.18978 0.38560 0.40007 1.13243 0.85923 0.97154 0.83701 1.25526 1.08547 1.07525 0.39491 0.22635 0.37360 1.17434 0.81403 0.75700 0.36045 0.89196 0.86095 0.85567 -0.13642 -0.03627 -0.01054 1.17435 0.81392 0.77480 0.28895 0.77271 0.88377 0.92189 0.00496 0.09473 0.06732 1.17435 0.81395 0.77429 0.29897 0.87800 0.88623 0.81523 -0.04020 0.11686 0.11569 1.17425 0.81409 0.74197 0.55227 0.90169 0.88583 0.87579 0.13580 0.23068 0.20651 1.17435 0.81410 0.74251 0.67417 0.70434 0.97292 0.93712 0.05320 0.18840 0.16841 1.17432 0.81407 0.74676 0.55149 0.93211 0.85085 0.85207 0.18695 0.13900 0.11254 1.17429 0.81413 0.74629 0.52502 0.89009 0.87922 0.88263 0.04533 0.20300 0.18196 1.17428 0.81385 0.75076 0.45287 0.88393 0.90683 0.84722 -0.03652 -0.20000 0.09820 1.17458 0.81396 0.77919 0.60832 0.84391 0.82416 0.84464 0.07266 0.13162 0.12459 1.17427 0.81394 0.75830 0.31709 0.78579 0.91165 0.89038 0.00827 0.08103 0.22550 1.17437 0.81385 0.77144 0.28163 0.94643 0.78124 0.83894 -0.06145 -0.00227 0.12609 1.17437 0.81386 0.77228 0.30695 0.87854 0.87855 0.80948 -0.04008 0.00585 0.14246 1.17422 0.81395 0.73825 0.58080 0.90778 0.90679 0.85618 0.13556 0.14460 0.25399 1.17429 0.81396 0.74573 0.59107 0.88804 0.93048 0.82569 0.16626 0.20299 0.20702 1.17453 0.81377 0.80468 0.20665 0.88811 0.84462 0.75510 0.09683 0.10967 0.14328 1.17434 0.81425 0.75060 0.68132 0.97524 0.74472 0.92739 0.20408 0.08865 0.17218 1.17433 0.81425 0.75186 0.68348 0.87782 0.87782 0.89238 0.14584 0.16662 0.14853 1.17435 0.81421 0.75400 0.67759 0.71781 0.96470 0.96005 0.07798 0.17386 0.18962 0.51419 0.22360 0.50501 0.25143 0.51226 0.25216 0.51367 0.22354 0.51434 0.23110 0.51722 0.24507 0.51698 0.24389 0.51117 0.20129 0.50622 0.20180 0.51754 0.25565 0.50861 0.21618 0.51890 0.26913 0.51571 0.24934 0.51650 0.25532 0.51447 0.24493 0.51750 0.25912 0.51929 0.26248 0.51257 0.23809 0.2270 -4.7780 0.2867 4.7920 -120.9142 -144.0791 -137.1645 -9.5211 -4.1484 -2.3968 13.1384 -10.0265 -3.1119 -9.5211 -4.1484 -2.3968 -69.5092 -69.8719 2.4543 26.3977 -24.8030 -101.4229 -11.6361 -6.4437 12.6992 -1.9171 -12439.8456 -1834.9047 -1244.9292 324.3451 -259.3753 153.9786 18.6409 -371.5158 40.4730 -2637.0455 -2413.3941 -475.1292 -17.9628 -122.9332 -2.0545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1883999999998 AuxInfo=1/0/N:24,25,23,13,14,11,20,21,12,16,8,15,10,9,18,19,17,22,7,5,6,4,3,2,1/E:(1,2)(7,8)(15,16)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OOOOOOO1C3C3C3C3CC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s8;s8;s10s13;;s1s2;s4;s5s17;s6s17;s15s18;s15s19;s3s7s15;s4;s5;s6;s11;s12;s12;s13;s14;s16;s16;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399438 0.000000 5.685410 6.419707 0.000000 10.363644 11.344752 6.423857 0.000000 9.610775 10.077874 5.083800 2.785533 0.000000 9.119999 10.643471 6.040884 2.917225 4.909126 0.000000 5.265803 6.814920 2.337174 6.504541 6.158492 5.063066 0.000000 3.768447 4.198716 2.499717 8.599381 7.211893 7.958479 3.433242 0.000000 1.419122 2.325417 4.511168 9.705676 8.668247 8.721561 4.548185 2.406456 0.000000 2.322812 1.416704 5.061113 10.334696 8.978617 9.687345 5.632926 2.796908 1.413264 0.000000 2.522902 3.648912 3.296132 8.828928 7.822137 7.796000 3.275358 1.429209 1.393389 2.457668 0.000000 5.058717 5.709227 1.508315 7.915864 6.550719 7.312415 2.761694 1.511506 3.796709 4.308253 2.541438 0.000000 4.183529 3.758500 3.397218 9.309678 7.588386 9.011619 4.780906 1.417809 2.779558 2.397959 2.470928 2.537383 0.000000 3.647796 2.524414 4.644636 10.181476 8.502739 9.854235 5.769296 2.482291 2.455261 1.396318 2.893030 3.858180 1.421769 0.000000 6.745092 7.863849 2.397826 4.240080 3.754037 3.676240 2.441168 4.551631 5.907285 6.675274 4.806420 3.789456 5.516915 6.543194 0.000000 1.484975 1.489365 6.713195 11.256005 10.343759 10.231075 6.602226 4.657446 2.308296 2.306961 3.673492 6.093831 4.645487 3.676220 7.835428 0.000000 9.070247 10.082861 5.051719 1.403645 2.398258 2.512640 5.137797 7.218234 8.368888 9.028544 7.449448 6.534085 7.979554 8.882745 2.840941 10.009252 0.000000 8.623283 9.362952 4.164321 2.484845 1.406106 3.783489 4.877362 6.367072 7.748744 8.242044 6.826094 5.671712 6.965047 7.915471 2.438412 9.486473 1.433683 0.000000 8.440346 9.754899 4.848404 2.435405 3.709474 1.398224 4.297502 6.892670 7.870051 8.721863 6.907523 6.215704 7.856620 8.750636 2.450721 9.507803 1.427150 2.461637 0.000000 7.492781 8.239994 2.757607 3.764212 2.479932 4.239189 3.707098 5.002304 6.529826 7.043227 5.529721 4.264887 5.661834 6.690375 1.419062 8.411005 2.473253 1.406904 2.846377 0.000000 7.281302 8.682354 3.692480 3.727502 4.225335 2.364693 2.883976 5.645715 6.670029 7.596051 5.622897 4.949621 6.719392 7.654754 1.408889 8.436558 2.459748 2.822161 1.414153 2.455193 0.000000 5.707163 6.894746 1.403470 5.726838 5.015381 4.843597 1.258056 3.295315 4.789790 5.637827 3.547269 2.470216 4.442715 5.533858 1.488276 6.890328 4.328595 3.814859 3.793971 2.537029 2.483546 0.000000 10.785546 11.557330 7.185302 1.480280 2.910879 4.069412 7.489092 9.192771 10.154429 10.645810 9.430188 8.680202 9.738480 10.476797 5.168172 11.516864 2.470228 3.120608 3.603799 4.470541 4.820793 6.633446 0.000000 9.601040 9.762995 4.898977 4.245781 1.466134 6.206316 6.473069 6.871429 8.516438 8.627707 7.704616 6.229564 7.015087 7.947213 4.278624 10.235345 3.738865 2.452793 4.911096 2.862033 5.116991 5.234792 4.276508 0.000000 10.091996 11.552364 7.296210 2.814059 5.315942 1.473911 6.436442 9.164049 9.776324 10.688480 8.966524 8.616198 10.136514 10.887952 4.909269 11.101113 3.052625 4.462717 2.500204 5.226676 3.698127 6.163028 3.608291 6.734434 0.000000 2.849051 4.506956 3.337680 8.513680 7.825823 7.164358 2.556767 2.198983 2.182403 3.457083 1.093207 2.759553 3.463846 3.986223 4.467048 4.226816 7.135469 6.693111 6.410034 5.431962 5.071493 3.175861 9.235448 7.885802 8.381325 0.000000 5.174270 6.181013 2.119699 8.194851 7.133522 7.242887 2.368503 2.178302 4.082824 4.839442 2.728878 1.103449 3.392121 4.605061 3.989732 6.374963 6.808692 6.124087 6.288689 4.743473 4.937125 2.543025 9.098226 6.960277 8.622318 2.568047 0.000000 5.904366 6.228773 2.057039 8.342536 6.704032 8.018128 3.717272 2.174593 4.567419 4.816993 3.447048 1.101114 2.661688 4.074693 4.414750 6.813288 7.006673 6.001032 6.851424 4.626735 5.669592 3.266317 9.085074 6.170366 9.316058 3.799566 1.813080 0.000000 5.278450 4.678128 3.492969 9.363950 7.397017 9.338615 5.273435 2.174026 3.875281 3.393429 3.457348 2.730946 1.095817 2.174605 5.722671 5.682243 8.073263 6.929320 8.102482 5.653551 7.031804 4.751244 9.776267 6.641187 10.465657 4.361898 3.690056 2.413592 0.000000 4.497885 2.837975 5.482909 10.861360 9.004391 10.740312 6.798569 3.478122 3.450021 2.176181 3.985638 4.740769 2.204233 1.092682 7.398864 4.220323 9.607433 8.559950 9.591659 7.391501 8.560057 6.471715 11.056506 8.317163 11.726443 5.078843 5.549413 4.775227 2.529748 0.000000 2.118195 2.120247 7.614637 12.274371 11.413350 11.119758 7.374053 5.453346 3.114088 3.111412 4.433924 6.870927 5.440448 4.435188 8.787774 1.100967 11.019045 10.526638 10.453479 9.427783 9.347627 7.773869 12.567045 11.304875 12.004210 4.903930 7.049127 7.566054 6.462557 4.891965 0.000000 2.122524 2.122981 7.009803 10.962519 10.151548 10.007254 6.880168 5.209643 2.949915 2.948083 4.230920 6.610530 5.198517 4.232880 7.858750 1.106162 9.788347 9.331606 9.327061 8.376490 8.375197 7.092748 11.110484 10.119706 10.752110 4.718567 6.956972 7.373826 6.208454 4.714429 1.841646 0.000000 7.366687 7.836270 2.376245 4.667037 2.773750 5.328314 3.997796 4.520389 6.261257 6.591812 5.290607 3.795481 4.973896 6.050026 2.167250 8.193448 3.472310 2.188926 3.936994 1.090986 3.432790 2.740972 5.214971 2.559256 6.304254 5.387717 4.468362 3.960915 4.810742 6.660867 9.215231 8.226928 0.000000 7.000151 8.652938 4.060651 4.599744 5.318083 2.546803 2.571344 5.727084 6.536558 7.615514 5.485286 5.081562 6.937373 7.828815 2.175749 8.253981 3.445776 3.915194 2.168689 3.446583 1.093042 2.684592 5.721174 6.186994 3.939921 4.754561 4.856840 5.911666 7.367923 8.805712 9.085247 8.235074 4.333366 0.000000 11.841278 12.645471 8.207817 2.059235 3.780605 4.581555 8.440571 10.266972 11.235008 11.742856 10.498352 9.709160 10.826297 11.576154 6.140696 12.580251 3.340962 4.097554 4.370760 5.475873 5.684317 7.621865 1.100613 5.097980 3.860034 10.268898 10.091572 10.095484 10.845419 12.150522 13.624263 12.153580 6.223869 6.525751 0.000000 10.771244 11.331633 6.959799 2.133599 2.231982 4.853141 7.607652 8.950537 10.035299 10.395617 9.329481 8.447911 9.358469 10.100226 5.205069 11.430858 2.785463 2.900402 4.120014 4.244855 5.154460 6.620612 1.101073 3.423222 4.602358 9.252940 8.975537 8.745985 9.296684 10.596727 12.506079 11.048402 4.792783 6.153467 1.811481 0.000000 10.268020 11.064860 7.240700 2.134073 3.489007 4.010974 7.401478 9.042530 9.751000 10.254399 9.141615 8.693109 9.588011 10.203618 5.217097 10.939789 2.774243 3.475355 3.643302 4.666205 4.796989 6.624821 1.107958 4.797798 3.419278 8.947053 9.118821 9.198663 9.731637 10.792022 11.979040 10.453284 5.434761 5.612300 1.809147 1.811927 0.000000 9.645000 9.850629 4.508819 4.698221 2.130317 6.398741 6.190346 6.603723 8.482133 8.623691 7.550936 5.770326 6.791444 7.864882 4.161515 10.364088 4.065259 2.752520 5.083637 2.831392 5.112044 4.957355 5.015241 1.106492 7.106199 7.710593 6.448126 5.582056 6.326447 8.261994 11.401617 10.364439 2.368639 6.133113 5.799252 4.267828 5.613698 0.000000 8.819988 8.820662 4.534565 4.820271 2.134484 6.523307 6.254013 6.212308 7.732397 7.736359 7.042500 5.779603 6.222462 7.044715 4.230949 9.350288 4.143690 2.793377 5.183131 2.859882 5.210478 5.012606 4.738172 1.106952 7.082515 7.338488 6.621037 5.751572 5.876541 7.362033 10.427413 9.213441 2.335152 6.238544 5.662419 3.899746 5.030790 1.809413 0.000000 10.585451 10.624716 5.972736 4.649781 2.048613 6.952227 7.570448 7.879279 9.501434 9.530749 8.741438 7.266006 7.920851 8.799823 5.346286 11.147666 4.443910 3.329244 5.736144 3.935047 6.098626 6.334008 4.431850 1.099950 7.315339 8.959487 8.020182 7.139073 7.481059 9.079426 12.225881 10.992185 3.652777 7.182591 5.091866 3.433371 5.043531 1.805757 1.805785 0.000000 10.408013 12.025976 8.002404 3.895046 6.404428 2.045343 6.864051 9.757271 10.216176 11.215876 9.430960 9.238145 10.804258 11.521581 5.652244 11.453384 4.100266 5.495735 3.336270 6.147348 4.330983 6.774814 4.649879 7.811621 1.101339 8.755450 9.142079 9.998871 11.204462 12.402969 12.298072 11.097625 7.233601 4.311101 4.795951 5.672738 4.391009 8.149627 8.137945 8.411866 0.000000 9.744918 11.088181 7.293312 2.842438 5.134405 2.137554 6.581873 9.014590 9.469504 10.305435 8.784994 8.624035 9.893472 10.533821 4.970792 10.641940 3.070014 4.368446 2.747639 5.168302 3.902635 6.236148 3.219070 6.534740 1.107119 8.286872 8.739483 9.347076 10.251719 11.325727 11.569337 10.202787 6.199121 4.241730 3.579133 4.202044 2.717372 7.056094 6.756937 7.084783 1.805845 0.000000 10.990986 12.357075 7.756029 2.393238 5.133767 2.134772 7.105989 9.791417 10.584378 11.439976 9.722808 9.139947 10.716276 11.533808 5.364701 11.991264 3.079869 4.500659 2.926378 5.468126 4.267933 6.713654 3.204988 6.586844 1.100669 9.178091 9.181109 9.744420 10.948834 12.335033 12.922379 11.655282 6.518188 4.657610 3.203833 4.230732 3.299638 6.950931 7.084662 7.042129 1.814012 1.804517 0.000000 0.3771532 0.0872636 0.0820403 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 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 43 43 43 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 89832 LenC2= 13658 LenP2D= 41861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.51D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1221.33018673061 -1221.33523433832 -0.005047607705 -1221.56640710663 -0.231172768308 -1221.59955444717 -0.033147340541 -1221.67022241254 -0.070667965377 -1221.67548269648 -0.005260283938 -1221.67645783750 -0.000975141017 -1221.67658213597 -0.000124298470 -1221.67659339729 -0.000011261324 -1221.67666304577 -0.000069648474 -1221.67666827862 -0.000005232851 -1221.67666583025 0.000002448372 -1221.67666891994 -0.000003089694 -1221.67666893525 -0.000000015306 -1221.67666893704 -0.000000001798 -1221.67666893722 -0.000000000179 -1221.67666893718 0.000000000047 -1221.67666894 17 1.217425386334e+03 -7.079686288419e+03 2.529851541329e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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. Integral accuracy reduced to 1.0D-05 until final iterations. 8.93208023e-02 -1.87982921e+00 1.12791406e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012073378 0.010496766 0.005206026 -0.003742369 -0.010635861 -0.012764667 0.002117274 -0.016443623 0.009571279 0.001631675 -0.003316097 0.007640864 0.005768294 -0.007863989 0.005184158 0.004506318 0.006156199 -0.004368618 -0.012881009 0.067059096 -0.020871421 -0.003306402 0.010454443 0.007854350 0.007548945 -0.014299460 -0.010301007 -0.002926589 0.013446825 0.012733011 0.005937058 -0.000187310 0.002787772 0.001596862 0.000122330 0.011539300 0.009971110 -0.009383477 -0.004257764 0.006253422 -0.003287222 -0.000220859 -0.014201119 0.010697949 0.001186621 -0.005965161 0.000195253 -0.003030352 -0.006513126 0.010970577 0.002721839 0.000243306 0.008684176 -0.007430314 -0.020611637 0.009388280 0.005840512 -0.002361159 -0.009710353 0.004331811 0.005251929 0.000628879 -0.002519039 0.022088802 -0.052317069 0.012296672 0.015436774 -0.006045044 0.005356389 0.012037899 -0.005954320 -0.000651109 0.007071846 0.013920814 -0.003157755 -0.001488385 0.004024746 0.002964503 -0.001559359 -0.003173499 -0.000038416 -0.004476980 0.003659773 -0.000608425 0.000411932 0.000658553 0.000545349 0.000626643 -0.003219640 -0.003112449 -0.006829240 0.000681934 -0.003979073 -0.007266678 -0.000389711 -0.002946996 -0.000769635 -0.000162462 0.000494830 -0.000192209 -0.000895476 0.000281922 0.003243453 -0.007147404 -0.005303124 0.000179180 -0.003350906 -0.002608190 -0.003817522 -0.002345280 -0.009031643 -0.004407929 0.001173919 0.006529945 -0.008119550 -0.002795323 -0.001168126 -0.005468481 -0.004819876 0.004429663 0.007188995 -0.000531568 -0.004031904 0.004986880 -0.003954316 -0.005183163 0.004879325 -0.000191225 -0.001912400 0.067059096 0.010390556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1221.69917795517 -1221.69920434518 -0.000026390006 -1221.69920439217 -0.000000046998 -1221.69920451127 -0.000000119092 -1221.69920463402 -0.000000122752 -1221.69920465021 -0.000000016193 -1221.69920465099 -0.000000000780 -1221.69920465119 -0.000000000200 -1221.69920465117 0.000000000018 -1221.69920465 9 1.216102959246e+03 -7.035322326801e+03 2.508619340209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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 /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814295 -18.811955 -18.802505 -18.799763 -18.788303 -18.785286 -18.752809 -10.023353 -10.019632 -9.974238 -9.973675 -9.972133 -9.969085 -9.968727 -9.958153 -9.956510 -9.943225 -9.940035 -9.924201 -9.922038 -9.919711 -9.915124 -9.913782 -9.909022 -9.903779 -1.031146 -0.997646 -0.982305 -0.965798 -0.949768 -0.947472 -0.920974 -0.793074 -0.783571 -0.720584 -0.702548 -0.694130 -0.691928 -0.656719 -0.652605 -0.634881 -0.622004 -0.607926 -0.571495 -0.568289 -0.550070 -0.543566 -0.507979 -0.487203 -0.471767 -0.468466 -0.465211 -0.463594 -0.458251 -0.448326 -0.443963 -0.432976 -0.423996 -0.410867 -0.407104 -0.404211 -0.402012 -0.396244 -0.394015 -0.388971 -0.385317 -0.377668 -0.371423 -0.362486 -0.359248 -0.348554 -0.347484 -0.340652 -0.335744 -0.325448 -0.314747 -0.311358 -0.308689 -0.303961 -0.299600 -0.288070 -0.277135 -0.275857 -0.261617 -0.252102 -0.233906 -0.226832 -0.222496 -0.195531 -0.191333 -0.188359 -0.078547 -0.047160 -0.038377 -0.027305 0.011736 0.014779 0.024972 0.045985 0.050215 0.057097 0.062767 0.068977 0.083980 0.092172 0.096962 0.101557 0.103000 0.112424 0.120187 0.123950 0.133417 0.140663 0.146967 0.151655 0.156771 0.160487 0.161599 0.165665 0.166536 0.172391 0.176354 0.178268 0.181401 0.187222 0.190222 0.192014 0.202886 0.206216 0.214680 0.222104 0.224856 0.230054 0.232181 0.234673 0.243901 0.246779 0.249689 0.262023 0.266468 0.269867 0.276594 0.282394 0.284006 0.292906 0.295134 0.296383 0.298801 0.305648 0.307877 0.311083 0.321625 0.324205 0.333601 0.342012 0.349350 0.351494 0.353704 0.360058 0.367850 0.370018 0.373577 0.377404 0.389547 0.397862 0.399736 0.404506 0.405878 0.413052 0.418715 0.426445 0.430537 0.433173 0.436343 0.445794 0.457691 0.463030 0.466153 0.471702 0.491493 0.494840 0.506041 0.528457 0.533370 0.548387 0.567664 0.576235 0.590205 0.610205 0.615042 0.626923 0.630058 0.630226 0.649113 0.669636 0.676440 0.699008 0.720192 0.735552 0.742281 0.744689 0.758034 0.774159 0.775503 0.801133 0.804019 0.807436 0.813558 0.822234 0.831450 0.837025 0.840298 0.853445 0.854279 0.884097 0.890361 0.907577 0.930928 0.938289 0.944965 0.960321 0.966704 0.976251 0.981630 0.992713 1.007431 1.026188 1.032833 1.040104 1.047623 1.055042 1.072588 1.082122 1.087536 1.101027 1.104910 1.113211 1.123142 1.130871 1.132746 1.141303 1.160732 1.172497 1.173709 1.197354 1.217338 1.220733 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13242 0.85925 0.95460 0.90967 1.19577 1.14983 1.05913 0.36476 0.37190 0.26585 1.13242 0.85925 0.95444 0.90947 1.21020 1.15188 1.04238 0.40461 0.34933 0.24841 1.13242 0.85924 0.95011 0.90909 1.02345 1.17978 1.20284 0.24426 0.36888 0.41272 1.13231 0.85943 0.93972 0.91247 1.04779 1.15541 1.22827 0.28793 0.31813 0.40867 1.13231 0.85938 0.94199 0.90747 1.18859 1.01260 1.23140 0.38791 0.21851 0.41134 1.13231 0.85941 0.94268 0.90081 1.12938 1.14135 1.16249 0.28839 0.37377 0.34868 1.13251 0.85917 0.97173 0.86568 1.24127 1.05946 1.07880 0.40792 0.25725 0.39677 1.17437 0.81406 0.75519 0.36804 0.84226 0.88560 0.86426 0.04920 -0.18074 -0.10149 1.17439 0.81392 0.77229 0.31302 0.89970 0.85171 0.81113 0.06376 0.04680 0.04649 1.17439 0.81395 0.77343 0.32419 0.79967 0.92928 0.83061 0.12360 0.04971 0.01203 1.17432 0.81402 0.74687 0.58088 0.84525 0.92554 0.86520 0.16741 0.22541 0.13090 1.17440 0.81407 0.74181 0.71770 0.69506 0.98545 0.91336 0.05123 0.23301 0.16700 1.17439 0.81410 0.75086 0.55201 0.83644 0.88749 0.88532 0.17101 0.12126 0.21095 1.17432 0.81415 0.74676 0.53874 0.86088 0.90792 0.86605 0.17781 0.16791 0.07962 1.17431 0.81387 0.74971 0.47443 0.87657 0.91223 0.83291 -0.05118 -0.22333 0.14617 1.17462 0.81399 0.77732 0.61964 0.91515 0.72439 0.85275 0.15847 0.08893 0.07893 1.17435 0.81395 0.75945 0.34979 0.76358 0.92163 0.87015 0.00036 0.05523 0.22622 1.17442 0.81389 0.76939 0.31979 0.92736 0.77239 0.84227 -0.04581 -0.02205 0.14485 1.17442 0.81391 0.76916 0.33590 0.88018 0.84247 0.81790 -0.05803 -0.01001 0.16658 1.17426 0.81397 0.73989 0.58953 0.89945 0.91582 0.83546 0.13271 0.14430 0.25466 1.17432 0.81396 0.74725 0.59212 0.88381 0.94267 0.80513 0.15936 0.20103 0.20408 1.17461 0.81378 0.80325 0.25379 0.88386 0.81630 0.74773 0.06786 0.09693 0.14605 1.17438 0.81430 0.74861 0.69095 0.95899 0.79904 0.86714 0.20218 0.11984 0.14607 1.17435 0.81430 0.74869 0.68912 0.89624 0.84718 0.88957 0.16602 0.15462 0.15342 1.17438 0.81432 0.75093 0.68109 0.82254 0.96767 0.83468 0.12859 0.18960 0.13402 0.50541 0.19615 0.50793 0.24815 0.51539 0.26212 0.51543 0.24930 0.51109 0.23799 0.51461 0.24403 0.51425 0.25228 0.51043 0.20537 0.50573 0.20095 0.51425 0.25447 0.50808 0.22236 0.51259 0.28099 0.51106 0.25687 0.51173 0.26268 0.51306 0.24462 0.51394 0.25636 0.51343 0.28288 0.51090 0.23730 Mulliken charges: 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 43 O O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.263170 -0.262395 -0.282804 -0.290143 -0.291501 -0.279268 -0.270558 0.529245 0.206799 0.169138 -0.475790 -0.493084 -0.403832 -0.334153 0.294322 -0.204178 0.065270 0.303511 0.267530 -0.500044 -0.523731 0.195843 -0.521498 -0.533500 -0.497803 0.298444 0.243921 0.222486 0.235267 0.250914 0.241361 0.233466 0.284193 0.293317 0.231277 0.269563 0.206415 0.232078 0.225594 0.242318 0.229698 0.203684 0.251798 0.00000 1.75439509e-01 -1.98140796e+00 -5.30603468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4459 -5.0362 -1.3487 5.2327 -132.1226 -142.8138 -128.5296 -7.7314 -8.2244 -8.1098 2.3660 -8.3251 5.9591 -7.7314 -8.2244 -8.1098 27.8306 -72.3101 -53.5959 21.1434 -19.7511 -127.6516 -33.0995 -9.4211 9.6233 0.0299 -12763.1788 -1885.6344 -1583.9894 -134.1282 -514.8532 10.7663 142.2775 -204.6864 197.2513 -2446.6629 -2130.7377 -585.8746 -79.3521 -153.5694 -2.7953 0 -1221.6992047 4.718E-9 6.246E-6 1.7590748,-6.1895065,4.4304317,-5.7481332,-6.1146073,-6.0294551 C01 [X(C18H18O7)] 0.1754395 -1.981408 -0.5306035 @ -0.000002552 -0.000000573 0.000020393 0.000001097 0.000014941 0.000012074 -0.000010113 -0.000001256 0.000007369 0.000007340 -0.000004785 0.000001068 -0.000000156 0.000011665 0.000009647 -0.000004933 0.000007833 -0.000003985 0.000001548 -0.000006357 -0.000001007 -0.000003975 0.000000925 -0.000003179 -0.000000226 0.000000643 -0.000014501 0.000003193 0.000000332 -0.000004976 0.000002120 0.000003678 -0.000008161 0.000011225 0.000005261 -0.000010043 0.000000073 0.000009142 0.000003724 -0.000003422 -0.000000020 -0.000005807 -0.000001004 -0.000002830 0.000000620 0.000006505 -0.000019001 -0.000012542 -0.000010611 0.000005218 0.000005018 0.000003482 -0.000014110 -0.000002002 0.000001210 -0.000013433 0.000001269 -0.000001049 0.000005812 0.000002065 0.000003194 0.000001137 -0.000004423 0.000001620 0.000016348 -0.000010352 -0.000003216 -0.000005327 0.000004097 -0.000005134 -0.000004243 0.000004027 0.000017905 -0.000005322 0.000001011 0.000000095 0.000000474 -0.000005398 -0.000004001 0.000004874 -0.000001391 -0.000001652 0.000005287 -0.000001233 -0.000001581 0.000003251 -0.000000078 -0.000000331 0.000002657 0.000001595 0.000004092 -0.000003032 -0.000010688 -0.000000103 -0.000000956 -0.000007317 -0.000001135 0.000003306 0.000002335 0.000000591 -0.000000389 -0.000003498 0.000000344 -0.000005879 0.000007285 -0.000000346 -0.000003505 0.000006741 0.000001591 -0.000002935 0.000004784 -0.000000959 0.000002730 0.000006021 -0.000001997 0.000003129 0.000006319 -0.000002445 0.000002322 0.000007410 -0.000000352 -0.000006028 -0.000000370 -0.000004239 -0.000007187 -0.000002734 -0.000001694 -0.000003795 -0.000001184 328.1883999999998 AuxInfo=1/0/N:24,25,23,13,14,11,20,21,12,16,8,15,10,9,18,19,17,22,7,5,6,4,3,2,1/E:(1,2)(7,8)(15,16)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OOOOOOO1C3C3C3C3CC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s8;s8;s10s13;;s1s2;s4;s5s17;s6s17;s15s18;s15s19;s3s7s15;s4;s5;s6;s11;s12;s12;s13;s14;s16;s16;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000225884 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H18O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.1883999999998 0 1 AuxInfo=1/0/N:24,25,23,13,14,11,20,21,12,16,8,15,10,9,18,19,17,22,7,5,6,4,3,2,1/E:(1,2)(7,8)(15,16)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OOOOOOO1C3C3C3C3CC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s8;s8;s10s13;;s1s2;s4;s5s17;s6s17;s15s18;s15s19;s3s7s15;s4;s5;s6;s11;s12;s12;s13;s14;s16;s16;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29452.inp" -scrdir="/scratch/" chk=000225884-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000042 0.097940 0.026408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.670921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2088.9008591284 286 672 286 91 91 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1883999999998 AuxInfo=1/0/N:24,25,23,13,14,11,20,21,12,16,8,15,10,9,18,19,17,22,7,5,6,4,3,2,1/E:(1,2)(7,8)(15,16)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OOOOOOO1C3C3C3C3CC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s8;s8;s10s13;;s1s2;s4;s5s17;s6s17;s15s18;s15s19;s3s7s15;s4;s5;s6;s11;s12;s12;s13;s14;s16;s16;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399439 0.000000 5.685410 6.419707 0.000000 10.363644 11.344753 6.423857 0.000000 9.610775 10.077874 5.083800 2.785533 0.000000 9.119998 10.643471 6.040884 2.917225 4.909126 0.000000 5.265803 6.814920 2.337173 6.504541 6.158491 5.063066 0.000000 3.768448 4.198716 2.499717 8.599381 7.211892 7.958479 3.433241 0.000000 1.419123 2.325417 4.511168 9.705676 8.668247 8.721561 4.548185 2.406456 0.000000 2.322812 1.416705 5.061113 10.334696 8.978616 9.687344 5.632925 2.796907 1.413264 0.000000 2.522902 3.648912 3.296132 8.828927 7.822137 7.796000 3.275358 1.429209 1.393388 2.457667 0.000000 5.058718 5.709228 1.508315 7.915863 6.550718 7.312414 2.761694 1.511506 3.796710 4.308253 2.541439 0.000000 4.183529 3.758499 3.397219 9.309678 7.588386 9.011619 4.780906 1.417809 2.779557 2.397959 2.470927 2.537383 0.000000 3.647797 2.524414 4.644636 10.181476 8.502739 9.854235 5.769295 2.482291 2.455261 1.396319 2.893029 3.858180 1.421769 0.000000 6.745091 7.863849 2.397826 4.240080 3.754037 3.676239 2.441167 4.551631 5.907285 6.675273 4.806420 3.789456 5.516916 6.543194 0.000000 1.484975 1.489365 6.713194 11.256005 10.343758 10.231074 6.602226 4.657445 2.308296 2.306961 3.673491 6.093831 4.645486 3.676220 7.835427 0.000000 9.070247 10.082861 5.051719 1.403644 2.398258 2.512640 5.137796 7.218234 8.368888 9.028544 7.449448 6.534085 7.979554 8.882745 2.840941 10.009251 0.000000 8.623283 9.362952 4.164321 2.484845 1.406106 3.783490 4.877361 6.367071 7.748744 8.242043 6.826094 5.671712 6.965047 7.915471 2.438412 9.486473 1.433683 0.000000 8.440346 9.754899 4.848404 2.435405 3.709473 1.398224 4.297502 6.892670 7.870051 8.721862 6.907522 6.215703 7.856620 8.750636 2.450721 9.507802 1.427151 2.461637 0.000000 7.492781 8.239994 2.757607 3.764212 2.479932 4.239189 3.707097 5.002304 6.529827 7.043226 5.529721 4.264887 5.661835 6.690375 1.419062 8.411004 2.473253 1.406904 2.846377 0.000000 7.281301 8.682354 3.692480 3.727502 4.225335 2.364693 2.883975 5.645714 6.670029 7.596050 5.622897 4.949621 6.719393 7.654754 1.408889 8.436557 2.459748 2.822161 1.414153 2.455194 0.000000 5.707162 6.894746 1.403470 5.726838 5.015381 4.843597 1.258055 3.295315 4.789790 5.637826 3.547269 2.470216 4.442715 5.533858 1.488276 6.890328 4.328595 3.814859 3.793971 2.537029 2.483546 0.000000 10.785546 11.557330 7.185302 1.480280 2.910879 4.069412 7.489092 9.192771 10.154430 10.645811 9.430188 8.680202 9.738481 10.476798 5.168173 11.516864 2.470228 3.120609 3.603800 4.470542 4.820794 6.633446 0.000000 9.601039 9.762995 4.898977 4.245781 1.466134 6.206316 6.473068 6.871428 8.516438 8.627707 7.704615 6.229563 7.015087 7.947213 4.278624 10.235344 3.738865 2.452793 4.911096 2.862033 5.116991 5.234792 4.276508 0.000000 10.091996 11.552364 7.296210 2.814058 5.315942 1.473911 6.436442 9.164049 9.776324 10.688480 8.966524 8.616198 10.136514 10.887952 4.909269 11.101113 3.052625 4.462717 2.500205 5.226676 3.698127 6.163028 3.608291 6.734434 0.000000 2.849051 4.506956 3.337680 8.513680 7.825822 7.164357 2.556767 2.198982 2.182403 3.457082 1.093207 2.759553 3.463845 3.986222 4.467047 4.226816 7.135469 6.693111 6.410034 5.431962 5.071493 3.175861 9.235448 7.885802 8.381325 0.000000 5.174269 6.181013 2.119699 8.194851 7.133522 7.242887 2.368503 2.178302 4.082823 4.839441 2.728877 1.103449 3.392121 4.605060 3.989732 6.374962 6.808692 6.124087 6.288689 4.743473 4.937125 2.543025 9.098227 6.960277 8.622318 2.568047 0.000000 5.904366 6.228773 2.057039 8.342535 6.704031 8.018128 3.717271 2.174593 4.567419 4.816992 3.447048 1.101114 2.661688 4.074693 4.414750 6.813287 7.006673 6.001031 6.851423 4.626735 5.669592 3.266318 9.085074 6.170366 9.316058 3.799566 1.813080 0.000000 5.278450 4.678128 3.492969 9.363949 7.397016 9.338614 5.273434 2.174025 3.875281 3.393429 3.457347 2.730946 1.095817 2.174605 5.722671 5.682243 8.073263 6.929320 8.102481 5.653550 7.031804 4.751243 9.776267 6.641187 10.465657 4.361897 3.690055 2.413592 0.000000 4.497885 2.837975 5.482909 10.861359 9.004390 10.740311 6.798569 3.478122 3.450021 2.176181 3.985638 4.740769 2.204233 1.092682 7.398864 4.220323 9.607433 8.559949 9.591659 7.391501 8.560056 6.471714 11.056506 8.317162 11.726443 5.078843 5.549413 4.775227 2.529748 0.000000 2.118195 2.120247 7.614637 12.274371 11.413350 11.119758 7.374053 5.453347 3.114088 3.111412 4.433924 6.870928 5.440448 4.435188 8.787774 1.100967 11.019045 10.526638 10.453479 9.427784 9.347627 7.773869 12.567046 11.304874 12.004210 4.903930 7.049127 7.566054 6.462556 4.891965 0.000000 2.122525 2.122981 7.009804 10.962519 10.151548 10.007254 6.880169 5.209644 2.949916 2.948083 4.230921 6.610531 5.198517 4.232880 7.858750 1.106163 9.788347 9.331607 9.327061 8.376491 8.375197 7.092748 11.110485 10.119706 10.752111 4.718568 6.956972 7.373827 6.208454 4.714429 1.841646 0.000000 7.366687 7.836269 2.376244 4.667037 2.773750 5.328314 3.997795 4.520388 6.261256 6.591811 5.290606 3.795480 4.973895 6.050026 2.167250 8.193447 3.472309 2.188926 3.936994 1.090986 3.432790 2.740971 5.214972 2.559256 6.304254 5.387716 4.468362 3.960915 4.810742 6.660866 9.215230 8.226927 0.000000 7.000151 8.652938 4.060651 4.599744 5.318082 2.546803 2.571344 5.727083 6.536558 7.615513 5.485286 5.081561 6.937373 7.828815 2.175749 8.253981 3.445776 3.915194 2.168689 3.446583 1.093042 2.684592 5.721175 6.186994 3.939921 4.754561 4.856840 5.911665 7.367922 8.805711 9.085247 8.235074 4.333365 0.000000 11.841278 12.645471 8.207816 2.059235 3.780604 4.581555 8.440571 10.266971 11.235009 11.742856 10.498351 9.709159 10.826297 11.576154 6.140695 12.580250 3.340961 4.097554 4.370760 5.475873 5.684317 7.621864 1.100612 5.097979 3.860034 10.268897 10.091572 10.095483 10.845418 12.150522 13.624263 12.153580 6.223868 6.525751 0.000000 10.771244 11.331633 6.959799 2.133599 2.231983 4.853141 7.607652 8.950537 10.035300 10.395618 9.329481 8.447911 9.358470 10.100227 5.205069 11.430857 2.785463 2.900403 4.120014 4.244855 5.154460 6.620612 1.101072 3.423222 4.602358 9.252940 8.975538 8.745985 9.296684 10.596727 12.506079 11.048402 4.792783 6.153467 1.811480 0.000000 10.268020 11.064861 7.240700 2.134073 3.489007 4.010974 7.401478 9.042530 9.751000 10.254399 9.141615 8.693108 9.588012 10.203619 5.217097 10.939789 2.774243 3.475355 3.643302 4.666206 4.796990 6.624821 1.107957 4.797798 3.419278 8.947053 9.118821 9.198663 9.731637 10.792022 11.979041 10.453285 5.434761 5.612300 1.809146 1.811926 0.000000 9.645000 9.850630 4.508819 4.698220 2.130317 6.398741 6.190346 6.603723 8.482134 8.623691 7.550936 5.770326 6.791444 7.864883 4.161515 10.364088 4.065258 2.752520 5.083637 2.831392 5.112044 4.957355 5.015241 1.106492 7.106198 7.710592 6.448126 5.582055 6.326447 8.261994 11.401617 10.364440 2.368639 6.133113 5.799251 4.267828 5.613698 0.000000 8.819988 8.820662 4.534566 4.820271 2.134485 6.523307 6.254013 6.212308 7.732397 7.736358 7.042500 5.779602 6.222463 7.044715 4.230950 9.350287 4.143690 2.793378 5.183131 2.859882 5.210479 5.012606 4.738172 1.106952 7.082515 7.338488 6.621037 5.751572 5.876541 7.362033 10.427413 9.213441 2.335152 6.238545 5.662419 3.899747 5.030791 1.809413 0.000000 10.585451 10.624717 5.972737 4.649782 2.048614 6.952227 7.570448 7.879279 9.501435 9.530749 8.741438 7.266006 7.920851 8.799823 5.346287 11.147665 4.443910 3.329245 5.736144 3.935047 6.098627 6.334009 4.431850 1.099950 7.315339 8.959487 8.020183 7.139073 7.481059 9.079426 12.225881 10.992186 3.652778 7.182591 5.091865 3.433371 5.043531 1.805757 1.805786 0.000000 10.408013 12.025976 8.002404 3.895045 6.404427 2.045342 6.864051 9.757270 10.216175 11.215875 9.430959 9.238144 10.804258 11.521580 5.652243 11.453384 4.100266 5.495734 3.336270 6.147348 4.330982 6.774813 4.649879 7.811621 1.101339 8.755449 9.142079 9.998871 11.204461 12.402969 12.298072 11.097625 7.233600 4.311101 4.795951 5.672738 4.391009 8.149627 8.137944 8.411866 0.000000 9.744918 11.088181 7.293313 2.842438 5.134405 2.137555 6.581873 9.014591 9.469504 10.305436 8.784994 8.624036 9.893472 10.533821 4.970792 10.641940 3.070015 4.368446 2.747639 5.168302 3.902636 6.236149 3.219070 6.534740 1.107120 8.286873 8.739484 9.347076 10.251719 11.325727 11.569338 10.202788 6.199121 4.241731 3.579134 4.202044 2.717372 7.056094 6.756937 7.084783 1.805845 0.000000 10.990985 12.357075 7.756029 2.393238 5.133767 2.134772 7.105989 9.791417 10.584378 11.439976 9.722808 9.139947 10.716276 11.533808 5.364701 11.991263 3.079869 4.500659 2.926378 5.468126 4.267933 6.713654 3.204988 6.586844 1.100669 9.178091 9.181109 9.744420 10.948833 12.335033 12.922379 11.655282 6.518188 4.657610 3.203833 4.230731 3.299637 6.950931 7.084663 7.042129 1.814012 1.804516 0.000000 C18H18O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.1883999999998 AuxInfo=1/0/N:24,25,23,13,14,11,20,21,12,16,8,15,10,9,18,19,17,22,7,5,6,4,3,2,1/E:(1,2)(7,8)(15,16)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:43OOOOOOO1C3C3C3C3CC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s8;s8;s10s13;;s1s2;s4;s5s17;s6s17;s15s18;s15s19;s3s7s15;s4;s5;s6;s11;s12;s12;s13;s14;s16;s16;s20;s21;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3771533 0.0872636 0.0820403 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 89832 LenC2= 13658 LenP2D= 41861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.51D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1221.36988417958 -1221.32493965905 0.044944520533 -1221.55697453341 -0.232034874365 -1221.60188104371 -0.044906510295 -1221.69132894718 -0.089447903474 -1221.69761127542 -0.006282328242 -1221.69880553638 -0.001194260952 -1221.69903478685 -0.000229250470 -1221.69905589027 -0.000021103422 -1221.69915942392 -0.000103533657 -1221.69916192643 -0.000002502502 -1221.69916050081 0.000001425616 -1221.69916304359 -0.000002542783 -1221.69916309288 -0.000000049286 -1221.69916309772 -0.000000004839 -1221.69916309783 -0.000000000110 -1221.69916309786 -0.000000000033 -1221.69916309790 -0.000000000040 -1221.69916310 18 1.216103227159e+03 -7.035322966478e+03 2.508619717093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267928 IEndB= 267928 NGot= 402653184 MDV= 402483979 LenX= 402483979 LenY= 402401742 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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. MDV= 402652464 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 5.42D+02 1.17D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 2.21D+02 2.80D+00. 129 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.14D+00 1.05D-01. 129 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 8.33D-04 2.31D-03. 99 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.28D-07 2.69D-05. 14 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 1.22D-11 2.58D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 2.76D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 632 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.361 6.179 237.762 5.021 -3.212 168.647 465.471 3.401 497.457 4.612 -34.109 309.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5871.300S Sat Dec 9 09:06:21 2017 -18.81429 -18.81195 -18.80251 -18.79977 -18.78830 -18.78529 -18.75280 -10.02335 -10.01963 -9.97423 -9.97367 -9.97213 -9.96908 -9.96872 -9.95816 -9.95650 -9.94322 -9.94004 -9.92419 -9.92202 -9.91970 -9.91512 -9.91377 -9.90902 -9.90377 -1.03114 -0.99765 -0.98231 -0.96580 -0.94977 -0.94747 -0.92097 -0.79308 -0.78357 -0.72058 -0.70255 -0.69413 -0.69192 -0.65672 -0.65261 -0.63488 -0.62200 -0.60792 -0.57149 -0.56828 -0.55007 -0.54357 -0.50798 -0.48720 -0.47177 -0.46846 -0.46521 -0.46360 -0.45825 -0.44833 -0.44396 -0.43297 -0.42400 -0.41087 -0.40710 -0.40421 -0.40201 -0.39625 -0.39402 -0.38897 -0.38532 -0.37767 -0.37142 -0.36248 -0.35924 -0.34855 -0.34748 -0.34065 -0.33574 -0.32545 -0.31474 -0.31136 -0.30869 -0.30396 -0.29960 -0.28807 -0.27713 -0.27586 -0.26162 -0.25210 -0.23391 -0.22682 -0.22249 -0.19553 -0.19133 -0.18836 -0.07855 -0.04715 -0.03837 -0.02730 0.01174 0.01477 0.02497 0.04598 0.05021 0.05710 0.06277 0.06897 0.08398 0.09217 0.09696 0.10156 0.10300 0.11243 0.12020 0.12396 0.13342 0.14067 0.14698 0.15165 0.15678 0.16049 0.16161 0.16566 0.16654 0.17239 0.17636 0.17827 0.18141 0.18725 0.19024 0.19202 0.20289 0.20625 0.21470 0.22211 0.22488 0.23007 0.23218 0.23467 0.24390 0.24679 0.24971 0.26203 0.26645 0.26993 0.27660 0.28240 0.28401 0.29290 0.29514 0.29640 0.29883 0.30566 0.30788 0.31110 0.32164 0.32423 0.33362 0.34202 0.34935 0.35148 0.35370 0.36005 0.36785 0.37000 0.37361 0.37742 0.38953 0.39789 0.39973 0.40452 0.40585 0.41304 0.41872 0.42646 0.43054 0.43320 0.43632 0.44580 0.45774 0.46304 0.46613 0.47172 0.49150 0.49485 0.50603 0.52847 0.53341 0.54843 0.56767 0.57625 0.59020 0.61021 0.61505 0.62692 0.63008 0.63023 0.64913 0.66963 0.67646 0.69900 0.72018 0.73555 0.74227 0.74470 0.75803 0.77418 0.77550 0.80114 0.80403 0.80742 0.81356 0.82223 0.83145 0.83703 0.84031 0.85345 0.85428 0.88409 0.89037 0.90759 0.93094 0.93829 0.94497 0.96033 0.96671 0.97626 0.98163 0.99272 1.00745 1.02622 1.03288 1.04011 1.04764 1.05504 1.07258 1.08213 1.08754 1.10103 1.10490 1.11322 1.12315 1.13089 1.13274 1.14132 1.16073 1.17250 1.17372 1.19734 1.21735 1.22075 1.25427 1.27209 1.29715 1.33433 1.35759 1.42955 1.44311 1.70483 1.73100 1.73439 1.74838 1.75811 1.79427 1.81536 22.25246 22.28836 22.45390 22.49434 22.50661 22.51246 22.51428 22.53156 22.55772 22.58202 22.58674 22.61689 22.64393 22.67860 22.69634 22.71951 22.77139 22.79171 41.52464 41.52785 41.53975 41.54574 41.55070 41.56717 41.57916 1-A. Mulliken charges: 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 43 O O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.263191 -0.262351 -0.282897 -0.290154 -0.291507 -0.279255 -0.270647 0.529488 0.206934 0.168853 -0.475828 -0.492981 -0.403893 -0.334106 0.294556 -0.204245 0.065137 0.303419 0.267537 -0.500018 -0.523782 0.195991 -0.521409 -0.533568 -0.497869 0.298357 0.243842 0.222454 0.235323 0.250912 0.241368 0.233485 0.284255 0.293336 0.231259 0.269551 0.206386 0.232103 0.225614 0.242325 0.229705 0.203701 0.251810 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 O O O O O O O C C C C C C C C C C C C C C C C C C -0.263191 -0.262351 -0.282897 -0.290154 -0.291507 -0.279255 -0.270647 0.529488 0.206934 0.168853 -0.177471 -0.026685 -0.168570 -0.083194 0.294556 0.270607 0.065137 0.303419 0.267537 -0.215763 -0.230446 0.195991 0.185787 0.166475 0.187347 0.00000 -1.85777908e-01 1.24486613e+00 -1.62943316e+00 2.92360600e+02 6.17900470e+00 2.37762464e+02 5.02127773e+00 -3.21153051e+00 1.68646747e+02 -6.5704 -3.4159 -0.0008 -0.0007 -0.0005 1.3487 12.9023 15.9122 28.8204 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8199 15.9086 28.7933 43.4564 52.0491 73.5060 76.5313 86.6838 88.0135 93.9515 119.4893 145.2690 158.8706 186.2066 191.1465 208.5410 214.2804 221.6391 223.9062 246.3213 269.1285 282.4864 295.2045 310.6102 337.7255 351.4083 385.9926 413.6450 419.9598 427.4753 448.5068 491.8743 503.3178 531.4194 561.4720 579.5048 588.8170 619.8997 647.6102 678.0556 687.7242 717.3558 725.7482 729.9584 754.6183 755.5659 777.5651 810.2609 836.4610 839.5578 867.4313 869.8680 894.8844 909.9600 911.1657 917.4106 931.9551 946.7819 972.4069 985.7303 994.9183 1060.6348 1063.6508 1070.4234 1081.6579 1106.1725 1108.9456 1113.6804 1125.7516 1131.7976 1143.1391 1153.3333 1159.9556 1166.9234 1188.3270 1199.9045 1220.6889 1234.4361 1252.5462 1277.4388 1306.4648 1350.7402 1363.9534 1385.3806 1402.1062 1404.7451 1419.3108 1440.9223 1442.5775 1444.5668 1451.8948 1454.1886 1458.0712 1466.1815 1466.6802 1470.9209 1475.6176 1480.1348 1483.2466 1485.4646 1574.2334 1602.0230 1608.4085 1615.3180 1628.2466 2966.8573 2971.2543 2976.5697 3001.8015 3036.1903 3058.2245 3085.8244 3088.2469 3106.0090 3111.1917 3125.4853 3126.0593 3130.7132 3139.4646 3177.0721 3180.0125 3182.2238 3197.3032 5.2420 6.0131 5.3222 3.1212 5.1669 2.6381 5.1255 2.1344 2.6023 3.6770 6.7161 1.8721 3.3897 1.9428 2.2499 3.7978 4.1503 5.7186 2.4493 3.7818 2.3481 2.8098 4.3869 4.5824 3.2691 6.1202 5.3424 4.1476 3.4652 6.1861 4.2815 6.8531 5.8356 6.3970 5.3006 5.0210 5.5564 5.5307 4.9444 9.0898 5.1045 5.2198 6.8194 4.5276 4.5178 4.5250 5.6826 1.8362 4.0519 7.7557 1.7433 4.3444 2.9884 2.0316 1.5631 3.5766 1.3931 8.8771 4.2900 6.1687 2.2825 3.6870 3.7304 1.4898 2.8698 1.2463 1.2427 1.2573 1.0730 1.3631 1.7315 1.4044 1.5215 3.1531 1.7129 2.1226 1.5353 1.2176 4.9825 1.3825 4.7360 1.3606 1.2703 4.6056 3.1199 3.8734 1.2778 1.2522 4.4717 1.3832 1.1641 1.1172 1.1443 1.2003 1.4265 1.0639 2.0876 1.3033 1.0635 1.3670 8.3683 6.7915 8.1407 9.9751 8.0924 1.0324 1.0363 1.0350 1.0599 1.0587 1.1042 1.0947 1.0962 1.1114 1.1072 1.1056 1.1004 1.1051 1.0901 1.0941 1.0921 1.0957 1.0907 0.0005 0.0009 0.0026 0.0035 0.0082 0.0084 0.0177 0.0094 0.0119 0.0191 0.0565 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