Gaussian 09 GINC-KIMIK2063 CBGUSER 000198658 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 343.6978999999998 0 1 AuxInfo=1/0/N:12,26,24,25,21,22,17,18,15,16,13,14,19,20,6,8,10,7,23,9,11,5,4,1,3,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClOOCC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s5;s8;s6;s2s9;s8;s7;s7;s9;s11;s10;s10;s13;s14;s15;s16s21;s1s19s20;s17;s18;s24s25;s6;s6;s3;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14583.inp" -scrdir="/scratch/" chk=000198658.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 000198658 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 35 16 16 12 12 12 12 12 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 1 34.9688527 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 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 1.0078250 3 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 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 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 R46 R47 R48 1 2 2 3 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 25 25 26 23 5 11 4 29 5 6 7 8 10 27 28 13 14 9 12 11 15 17 18 16 30 31 32 19 33 20 34 21 35 22 36 24 37 25 38 23 39 23 40 22 41 42 26 43 26 44 45 1.727 1.4214 1.3969 1.4381 0.9891 1.5059 1.5488 1.5246 1.3697 1.5033 1.1125 1.1087 1.4049 1.4012 1.4572 1.476 1.4225 1.4 1.4035 1.4033 1.3958 1.0993 1.0997 1.1029 1.3962 1.0957 1.3981 1.09 1.3929 1.0875 1.3924 1.0853 1.3973 1.0894 1.3972 1.0889 1.3967 1.0898 1.3959 1.0892 1.4128 1.0888 1.0903 1.3984 1.089 1.3987 1.089 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 5 4 3 3 3 5 5 6 2 2 4 4 4 4 10 10 27 4 4 13 5 5 9 8 8 11 6 6 17 2 2 9 8 8 8 30 30 31 7 7 19 7 7 20 9 9 21 11 11 22 10 10 24 10 10 25 13 13 23 14 14 23 15 15 22 16 16 21 1 1 19 17 17 26 18 18 26 24 24 25 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 29 5 6 7 6 7 7 4 8 8 10 27 28 27 28 28 13 14 14 9 12 12 11 15 15 17 18 18 9 16 16 30 31 32 31 32 32 19 33 33 20 34 34 21 35 35 22 36 36 24 37 37 25 38 38 23 39 39 23 40 40 22 41 41 21 42 42 19 20 20 26 43 43 26 44 44 25 45 45 105.092 110.6092 109.1334 108.756 104.0529 111.2589 110.2692 113.0601 111.7222 112.0265 136.2451 112.798 107.9026 109.8754 110.0974 110.2243 105.673 118.4695 121.6402 119.8874 106.4104 128.1627 125.4261 106.0224 135.4173 118.5603 119.9837 120.3711 119.6449 110.4483 125.4839 124.0677 111.849 111.9319 111.2408 107.0701 107.6756 106.798 120.4092 119.2303 120.3579 120.3033 120.6095 119.087 118.3088 120.503 121.1881 115.7497 121.5773 122.673 120.0635 119.9891 119.9474 120.0269 120.0949 119.8738 118.6005 120.6635 120.736 118.7198 120.638 120.6418 121.6637 119.6253 118.7109 121.6498 119.4438 118.9064 119.0101 118.9105 122.0794 120.21 119.8122 119.9777 120.2493 119.7962 119.9543 119.8047 120.1065 120.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 11 11 5 5 29 29 29 3 3 6 6 7 7 3 3 3 5 5 5 7 7 7 3 3 5 5 6 6 2 2 4 4 4 4 27 27 28 28 4 4 14 14 4 4 13 13 5 5 12 12 5 5 5 9 9 9 8 8 15 15 8 8 11 11 6 6 18 18 6 6 17 17 2 2 9 9 7 7 33 33 7 7 34 34 9 9 35 35 11 11 36 36 10 10 37 37 10 10 38 38 13 13 39 39 14 14 40 40 15 15 41 41 17 17 43 43 18 18 44 44 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 5 5 11 11 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 12 12 11 11 11 11 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 22 22 22 22 26 26 26 26 26 26 26 26 4 8 9 16 5 6 7 2 8 2 8 2 8 10 27 28 10 27 28 10 27 28 13 14 13 14 13 14 9 12 9 12 17 18 17 18 17 18 19 33 19 33 20 34 20 34 11 15 11 15 30 31 32 30 31 32 2 16 2 16 21 35 21 35 24 37 24 37 25 38 25 38 22 36 22 36 23 39 23 39 23 40 23 40 22 41 22 41 21 42 21 42 26 43 26 43 26 44 26 44 1 20 1 20 1 19 1 19 16 42 16 42 25 45 25 45 24 45 24 45 -179.0458 0.1958 -0.2031 179.9303 52.5063 -69.0352 170.2062 -11.1524 169.8642 108.8586 -70.1248 -124.8622 56.1544 59.3882 -62.4474 -177.1973 -60.8462 177.3183 62.5684 174.429 52.5934 -62.1564 -29.7482 150.8795 87.164 -92.2083 -147.5751 33.0526 -0.111 179.5618 178.8702 -1.457 -92.0362 88.1545 28.552 -151.2573 144.7429 -35.0664 -179.3826 1.2052 0.001 -179.4112 179.1965 -0.9628 -0.1671 179.6737 -0.0177 179.9256 -179.702 0.2414 61.1223 -178.7202 -59.3299 -119.2629 0.8946 120.2849 0.1415 -179.9897 -179.8132 0.0556 179.968 -0.1169 -0.094 179.8211 -179.513 0.5373 0.2977 -179.652 179.5617 -1.1978 -0.2483 178.9922 179.8604 -0.0644 0.0113 -179.9135 0.1711 -179.8234 179.5766 -0.4178 0.1548 179.932 -179.6884 0.0889 0.0706 179.9749 -179.8439 0.0603 -0.0379 -179.9847 179.886 -0.0608 -0.1102 179.886 179.8396 -0.1643 0.0111 179.8449 -179.231 0.6028 179.8093 -0.1849 -0.1962 179.8095 -179.9717 0.0226 0.2511 -179.7547 -0.0026 179.9445 -179.9076 0.0395 -0.1279 179.9647 179.876 -0.0314 0.1775 -179.9151 -179.656 0.2514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 270 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 16997 LenP2D= 53225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.73D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00315 0.00604 0.00661 0.00947 0.01157 0.01415 0.01489 0.01557 0.01603 0.01723 0.01830 0.01935 0.02015 0.02051 0.02064 0.02070 0.02073 0.02086 0.02092 0.02100 0.02106 0.02108 0.02113 0.02116 0.02119 0.02122 0.02127 0.02135 0.02137 0.02139 0.02142 0.02152 0.02154 0.02167 0.02216 0.04094 0.05511 0.06271 0.07244 0.07402 0.07922 0.08810 0.09313 0.12946 0.15083 0.15965 0.15986 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16016 0.16032 0.16046 0.16117 0.16416 0.17534 0.18590 0.19734 0.21959 0.22003 0.22012 0.22023 0.22407 0.22649 0.23534 0.23690 0.24537 0.24910 0.25000 0.25045 0.25160 0.26179 0.26791 0.27796 0.29268 0.31152 0.32090 0.32335 0.32711 0.33044 0.33178 0.33661 0.33738 0.33880 0.34212 0.34789 0.34844 0.34893 0.34921 0.34927 0.34933 0.34942 0.34957 0.35053 0.35069 0.35123 0.35333 0.35611 0.36821 0.39081 0.40355 0.41436 0.41627 0.41651 0.41765 0.42365 0.42428 0.43350 0.44794 0.45270 0.45330 0.45454 0.45618 0.45893 0.46045 0.46200 0.46346 0.46552 0.48848 0.49828 0.50799 0.52894 RFO step: Lambda=-2.41753913D-07. 1 2 3 0.00141755 0.00000221 0.00000000 0.00000211 0.00000002 0.00000002 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 R46 R47 R48 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 A76 A77 A78 A79 A80 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.44884 2.70318 2.65953 2.79476 1.87911 2.88344 2.97190 2.90909 2.61962 2.87086 2.08976 2.09072 2.68039 2.67153 2.76282 2.85226 2.68995 2.67977 2.68350 2.68076 2.64698 2.09013 2.08500 2.08649 2.66394 2.06740 2.67278 2.06675 2.66687 2.07015 2.67195 2.06637 2.67120 2.07158 2.66888 2.07349 2.66373 2.06713 2.65653 2.06698 2.69231 2.07018 2.06969 2.67219 2.07121 2.67299 2.07085 2.07092 1.85194 1.88178 1.90529 1.90969 1.82895 1.92311 1.92843 1.96549 1.98569 1.93931 2.35580 1.98552 1.86002 1.89348 1.91930 1.91467 1.88785 2.05486 2.15615 2.07216 1.85401 2.24077 2.18840 1.86917 2.34553 2.06848 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0.00050 -0.00030 -0.00029 0.00012 0.00014 0.00018 0.00040 -0.00027 -0.00005 -0.00055 -0.00029 -0.00033 -0.00007 0.00376 0.00375 0.00368 0.00349 0.00348 0.00341 0.00041 0.00016 0.00020 -0.00006 -0.00019 -0.00007 0.00009 0.00022 0.00019 -0.00001 0.00002 -0.00017 -0.00013 -0.00025 0.00004 -0.00008 -0.00032 -0.00017 -0.00003 0.00012 0.00005 0.00005 0.00004 0.00004 0.00024 0.00014 0.00002 -0.00008 -0.00005 0.00003 -0.00018 -0.00009 0.00007 0.00005 -0.00008 -0.00010 -0.00004 -0.00009 0.00015 0.00011 -0.00008 -0.00005 0.00004 0.00007 -0.00002 -0.00009 -0.00001 -0.00008 -0.00013 -0.00006 -0.00003 0.00004 -0.00003 -0.00001 -0.00011 -0.00010 0.00000 -0.00001 0.00005 0.00004 0.00006 0.00006 0.00003 0.00004 0.00053 -0.00006 -0.00001 0.00004 -0.00001 -0.00002 0.00018 -0.00008 0.00007 -0.00005 0.00002 -0.00001 0.00000 0.00000 0.00005 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00011 0.00006 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 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0.00115 0.00089 0.00133 0.00107 0.00041 0.00030 -0.00019 -0.00030 -0.00027 -0.00016 -0.00020 -0.00009 -0.00006 0.00006 -0.00016 -0.00019 0.00008 0.00005 0.00005 0.00020 -0.00021 -0.00006 -0.00040 -0.00030 -0.00030 -0.00019 0.00500 0.00492 0.00489 0.00487 0.00478 0.00476 0.00026 0.00004 0.00017 -0.00004 -0.00005 0.00004 0.00006 0.00016 0.00018 0.00000 0.00007 -0.00011 -0.00014 -0.00018 -0.00003 -0.00006 -0.00026 -0.00012 -0.00001 0.00013 0.00007 0.00003 0.00010 0.00006 0.00018 0.00010 0.00004 -0.00005 -0.00003 0.00003 -0.00013 -0.00006 0.00004 0.00003 -0.00010 -0.00011 -0.00004 -0.00007 0.00013 0.00010 -0.00003 -0.00001 0.00001 0.00003 -0.00003 -0.00010 0.00001 -0.00006 -0.00009 -0.00003 -0.00001 0.00006 -0.00002 -0.00001 -0.00008 -0.00007 -0.00002 0.00002 0.00001 0.00005 0.00005 0.00002 0.00003 0.00000 3.44938 2.70312 2.65952 2.79480 1.87910 2.88342 2.97208 2.90901 2.61969 2.87080 2.08978 2.09072 2.68039 2.67154 2.76287 2.85228 2.68993 2.67975 2.68351 2.68077 2.64698 2.09017 2.08499 2.08638 2.66400 2.06740 2.67283 2.06675 2.66688 2.07014 2.67195 2.06636 2.67121 2.07158 2.66887 2.07348 2.66363 2.06709 2.65648 2.06693 2.69228 2.07018 2.06969 2.67216 2.07120 2.67299 2.07085 2.07091 1.85201 1.88177 1.90529 1.90960 1.82878 1.92311 1.92874 1.96543 1.98564 1.93925 2.35588 1.98551 1.85998 1.89334 1.91947 1.91462 1.88791 2.05488 2.15610 2.07221 1.85403 2.24095 2.18820 1.86916 2.34557 2.06845 2.10285 2.11067 2.06962 1.91033 2.20283 2.17002 1.95768 1.92793 1.95127 1.87262 1.86866 1.88187 2.11469 2.07682 2.09148 2.11178 2.10976 2.06163 2.06680 2.11452 2.10186 2.02746 2.12465 2.13107 2.10668 2.08109 2.09535 2.10945 2.08458 2.08916 2.07053 2.10969 2.10296 2.07305 2.10724 2.10289 2.11883 2.08641 2.07794 2.11480 2.08325 2.08514 2.07965 2.07946 2.12407 2.09755 2.09112 2.09449 2.09623 2.09177 2.09519 2.08682 2.09832 2.09802 -3.08097 -0.00268 0.00196 -3.13668 0.76891 -1.33685 2.83502 -0.48201 2.74311 1.61546 -1.44261 -2.48447 0.74064 1.02564 -1.09254 -3.12168 -1.06923 3.09577 1.06663 3.05181 0.93363 -1.09551 -0.87382 2.26500 1.17633 -1.96804 -2.94784 0.19098 0.00228 -3.13599 3.06193 -0.07634 -1.46157 1.66956 0.62313 -2.52893 2.69752 -0.45453 -3.13807 0.02465 0.00616 -3.11431 3.13766 -0.00713 -0.00673 3.13166 -0.00100 3.13743 3.13740 -0.00735 1.10049 -3.09450 -0.99882 -2.03719 0.05101 2.14668 -0.00063 3.13808 -3.13966 -0.00095 -3.13834 0.00212 -0.00018 3.14027 3.12448 -0.02942 -0.00689 3.12240 -3.12507 0.01303 0.00625 -3.13883 3.13987 -0.00462 0.00165 3.14034 -0.00017 -3.13774 3.12012 -0.01745 0.00131 3.14021 -3.13717 0.00174 0.00051 -3.14145 -3.13995 0.00127 -0.00126 3.13980 -3.13995 0.00111 0.00229 3.13743 -3.12691 0.00824 -0.00099 -3.14103 -3.13908 0.00407 3.13847 -0.00550 -0.00713 3.13208 -3.13903 0.00495 0.00525 -3.13396 0.00023 -3.14082 -3.14099 0.00114 0.00309 3.13713 -3.13204 0.00201 -0.00374 -3.13778 3.13630 0.00225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000022 0.007379 0.001418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.757910e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 25 25 26 23 5 11 4 29 5 6 7 8 10 27 28 13 14 9 12 11 15 17 18 16 30 31 32 19 33 20 34 21 35 22 36 24 37 25 38 23 39 23 40 22 41 42 26 43 26 44 45 1.825 1.4305 1.4074 1.4789 0.9944 1.5259 1.5727 1.5394 1.3862 1.5192 1.1059 1.1064 1.4184 1.4137 1.462 1.5094 1.4235 1.4181 1.42 1.4186 1.4007 1.106 1.1033 1.1041 1.4097 1.094 1.4144 1.0937 1.4112 1.0955 1.4139 1.0935 1.4135 1.0962 1.4123 1.0972 1.4096 1.0939 1.4058 1.0938 1.4247 1.0955 1.0952 1.4141 1.096 1.4145 1.0958 1.0959 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 5 4 3 3 3 5 5 6 2 2 4 4 4 4 10 10 27 4 4 13 5 5 9 8 8 11 6 6 17 2 2 9 8 8 8 30 30 31 7 7 19 7 7 20 9 9 21 11 11 22 10 10 24 10 10 25 13 13 23 14 14 23 15 15 22 16 16 21 1 1 19 17 17 26 18 18 26 24 24 25 2 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 29 5 6 7 6 7 7 4 8 8 10 27 28 27 28 28 13 14 14 9 12 12 11 15 15 17 18 18 9 16 16 30 31 32 31 32 32 19 33 33 20 34 34 21 35 35 22 36 36 24 37 37 25 38 38 23 39 39 23 40 40 22 41 41 21 42 42 19 20 20 26 43 43 26 44 44 25 45 45 106.1082 107.818 109.1653 109.4169 104.7911 110.1864 110.4911 112.614 113.7719 111.1143 134.9772 113.7618 106.5713 108.4882 109.9678 109.7023 108.1661 117.7351 123.5385 118.7263 106.2272 128.3866 125.3859 107.0955 134.3892 118.5151 120.4814 120.9356 118.5803 109.4546 126.2132 124.3319 112.1645 110.467 111.7979 107.2955 107.0636 107.8231 121.163 118.9971 119.8289 120.9961 120.8818 118.1219 118.4181 121.1531 120.4287 116.1651 121.7326 122.102 120.7043 119.2347 120.0573 120.8626 119.4376 119.6994 118.6406 120.8737 120.4852 118.7858 120.7332 120.4809 121.4 119.5431 119.0569 121.1696 119.3615 119.4689 119.1614 119.1519 121.6866 120.1805 119.8129 120.0055 120.1047 119.8484 120.0468 119.5661 120.2238 120.2086 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 11 11 5 5 29 29 29 3 3 6 6 7 7 3 3 3 5 5 5 7 7 7 3 3 5 5 6 6 2 2 4 4 4 4 27 27 28 28 4 4 14 14 4 4 13 13 5 5 12 12 5 5 5 9 9 9 8 8 15 15 8 8 11 11 6 6 18 18 6 6 17 17 2 2 9 9 7 7 33 33 7 7 34 34 9 9 35 35 11 11 36 36 10 10 37 37 10 10 38 38 13 13 39 39 14 14 40 40 15 15 41 41 17 17 43 43 18 18 44 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 5 5 11 11 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 12 12 11 11 11 11 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 22 22 22 22 26 26 26 26 26 26 26 4 8 9 16 5 6 7 2 8 2 8 2 8 10 27 28 10 27 28 10 27 28 13 14 13 14 13 14 9 12 9 12 17 18 17 18 17 18 19 33 19 33 20 34 20 34 11 15 11 15 30 31 32 30 31 32 2 16 2 16 21 35 21 35 24 37 24 37 25 38 25 38 22 36 22 36 23 39 23 39 23 40 23 40 22 41 22 41 21 42 21 42 26 43 26 43 26 44 26 44 1 20 1 20 1 19 1 19 16 42 16 42 25 45 25 45 24 45 24 -176.5379 -0.1388 0.1134 -179.7303 43.9183 -76.7364 162.2825 -27.5806 157.1703 92.6022 -82.6468 -142.3152 42.4357 58.7258 -62.6264 -178.8887 -61.3051 177.3426 61.0803 174.8337 53.4815 -62.7808 -50.1286 129.727 67.3331 -112.8112 -168.9746 10.881 0.1071 -179.6962 175.4466 -4.3568 -83.7259 95.6679 35.7145 -144.8917 154.56 -26.0462 -179.7887 1.4232 0.3485 -178.4396 179.772 -0.42 -0.3737 179.4343 -0.0342 179.7787 179.7768 -0.4103 62.7672 -177.5832 -57.5087 -117.0012 2.6483 122.7229 -0.0511 179.7961 -179.899 -0.0517 -179.8105 0.1191 -0.014 179.9156 179.0091 -1.6858 -0.3988 178.9063 -179.045 0.7566 0.3601 -179.8383 179.9162 -0.2575 0.0947 179.921 -0.014 -179.781 178.7642 -1.0028 0.0643 179.9153 -179.7489 0.1021 0.0312 -179.9934 -179.8989 0.0765 -0.0744 179.8956 -179.9 0.07 0.1334 179.7655 -179.166 0.4661 -0.0552 -179.9674 -179.8564 0.2315 179.8231 -0.3097 -0.409 179.4583 -179.8476 0.2851 0.301 -179.5663 0.0146 -179.9554 -179.9609 0.0691 0.1782 179.7436 -179.4532 0.1122 -0.217 -179.7825 179.6949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.6978999999998 AuxInfo=1/0/N:12,26,24,25,21,22,17,18,15,16,13,14,19,20,6,8,10,7,23,9,11,5,4,1,3,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClOOCC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s5;s8;s6;s2s9;s8;s7;s7;s9;s11;s10;s10;s13;s14;s15;s16s21;s1s19s20;s17;s18;s24s25;s6;s6;s3;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.665539 0.000000 6.509057 2.517114 0.000000 6.027053 2.423335 1.438142 0.000000 6.687233 1.421445 2.399069 1.505862 0.000000 6.812861 3.433059 2.428906 1.548842 2.521480 0.000000 4.503002 3.535848 2.336093 1.524566 2.486480 2.563795 0.000000 6.914341 2.314509 3.752046 2.668959 1.369704 3.375661 3.251818 0.000000 8.043723 2.315852 4.516772 3.765728 2.264314 4.528624 4.492965 1.457154 0.000000 8.277350 3.434981 2.929242 2.542252 3.027076 1.503256 3.899026 3.875867 4.664127 0.000000 8.412355 1.396903 3.905023 3.610583 2.237373 4.505122 4.573907 2.300205 1.422473 4.402918 0.000000 6.496674 3.750318 4.701271 3.371654 2.559925 3.757278 3.501065 1.476037 2.606804 4.526498 3.731456 0.000000 3.988976 3.941461 2.636087 2.517927 3.274802 3.791096 1.404876 4.088683 5.087063 4.981962 4.969957 4.497199 0.000000 3.990225 4.638648 3.617063 2.555183 3.359170 2.969807 1.401209 3.698450 5.100656 4.453523 5.506031 3.357386 2.428762 0.000000 8.968967 3.619310 5.910501 5.145664 3.653361 5.826095 5.777093 2.643704 1.399984 5.886422 2.426424 3.317174 6.327831 6.247810 0.000000 9.587503 2.482571 4.911823 4.877123 3.596812 5.747841 5.862974 3.651198 2.489189 5.429434 1.395788 5.027435 6.097338 6.866447 2.874600 0.000000 8.979592 4.161562 3.192353 3.392149 4.082123 2.517577 4.695317 5.114743 5.777880 1.403458 5.243868 5.878314 5.563632 5.387355 7.017142 6.073265 0.000000 9.121733 3.519617 3.943698 3.362426 3.222687 2.522369 4.746457 3.659353 4.172583 1.403340 4.065841 4.301832 5.879201 5.200869 5.182301 4.985549 2.426398 0.000000 2.696834 5.245401 4.002096 3.811803 4.508531 4.938520 2.430821 5.092593 6.111260 6.245845 6.148238 5.215823 1.396232 2.809849 7.232808 7.256266 6.838396 7.145169 0.000000 2.694856 5.790382 4.711293 3.836969 4.569935 4.337402 2.427994 4.781553 6.121162 5.831899 6.590833 4.263736 2.806743 1.398128 7.160629 7.916523 6.696882 6.595819 2.443394 0.000000 10.064365 4.127169 6.603653 6.079795 4.579271 6.813080 6.823066 3.828620 2.397810 6.670271 2.740673 4.683637 7.230118 7.453391 1.392866 2.449348 7.644423 5.906338 8.180069 8.377579 0.000000 10.340767 3.691170 6.188379 5.969993 4.557222 6.780310 6.858942 4.216103 2.798562 6.476948 2.361292 5.380582 7.132077 7.716203 2.449914 1.392408 7.236325 5.822520 8.190229 8.705418 1.412807 0.000000 1.727039 6.018764 4.838389 4.300074 5.014921 5.132470 2.775966 5.361434 6.545744 6.578352 6.845525 5.093427 2.401488 2.403962 7.590399 8.065957 7.305056 7.426107 1.396669 1.395924 8.690249 8.898252 0.000000 10.354902 4.839255 4.329098 4.618634 5.033743 3.802182 6.009517 5.966797 6.374637 2.426335 5.723265 6.821382 6.836102 6.729726 7.483669 6.301032 1.397335 2.797615 8.150001 8.062465 7.923274 7.400406 8.668981 0.000000 10.477648 4.300077 4.907181 4.596180 4.366825 3.804888 6.048857 4.781098 4.969418 2.425643 4.669775 5.524381 7.093944 6.581383 5.802587 5.262431 2.796698 1.397170 8.407774 7.978577 6.267044 6.028157 8.770485 2.419954 0.000000 11.039129 4.902939 5.071049 5.116111 5.155443 4.307266 6.589918 5.830471 6.027837 2.804037 5.472491 6.675348 7.514183 7.244240 6.947492 5.928264 2.423710 2.424338 8.856567 8.628992 7.296853 6.840647 9.326605 1.398370 1.398709 0.000000 6.580683 4.319797 2.679417 2.167033 3.463615 1.112535 2.733935 4.379809 5.580374 2.155658 5.499519 4.637820 3.837727 3.001575 6.896669 6.717025 2.651470 3.392664 4.847279 4.214091 7.886887 7.810280 4.976701 4.025313 4.546267 4.800686 0.000000 6.736462 3.959846 3.388426 2.189928 2.796090 1.108714 2.837933 3.201990 4.482247 2.154381 4.793917 3.161237 4.218132 2.753939 5.650776 6.107587 3.364942 2.688094 5.200744 4.096771 6.777829 6.969833 5.126161 4.528060 4.051523 4.804038 1.770148 0.000000 7.481909 2.215777 0.989127 2.011976 2.544717 2.693422 3.223890 3.895263 4.414073 2.650008 3.583682 5.021913 3.569522 4.457547 5.772488 4.425718 2.729093 3.528224 4.949357 5.628388 6.314441 5.755149 5.804612 3.646161 4.274750 4.328122 3.097087 3.698779 0.000000 6.817619 4.199643 4.838862 3.430964 2.932698 3.340245 3.683789 2.143607 3.329778 4.076467 4.342218 1.099348 4.898600 3.324368 4.060140 5.652997 5.466737 3.816583 5.648396 4.343811 5.400854 6.064093 5.392757 6.402528 5.070516 6.240736 4.178036 2.504081 5.133759 0.000000 7.153872 4.437816 5.711739 4.429368 3.444862 4.796462 4.549109 2.144901 2.736595 5.429668 4.084515 1.099711 5.444163 4.348142 2.948683 5.221212 6.799625 4.991840 6.065994 5.096408 4.336738 5.285123 5.891880 7.636444 6.086773 7.333015 5.703974 4.149180 5.965692 1.768528 0.000000 5.446754 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2.186756 4.223751 5.652151 4.052874 6.067478 3.819714 3.438245 1.093679 6.806720 7.439391 4.979594 4.863173 3.920962 2.157505 8.049299 8.322941 3.408903 6.335057 6.243124 6.877323 2.358008 2.215999 4.707934 3.258329 4.828954 3.579016 4.341970 0.000000 8.902523 4.505968 6.667666 5.690052 4.264873 6.302961 6.088488 3.009430 2.195063 6.567142 3.447790 3.168910 6.303072 6.702233 1.095478 3.987189 7.751332 5.968180 7.073332 7.435598 2.181210 3.464621 7.587183 8.326865 6.696273 7.858017 7.331707 5.890898 6.550473 3.868030 2.437338 3.927707 6.181209 6.892901 0.000000 10.599883 2.814816 5.120890 5.270894 4.160456 5.920079 6.486071 4.497469 3.486258 5.305043 2.183779 5.965314 6.624771 7.708208 3.985197 1.093477 5.597725 4.948665 7.915737 8.853120 3.473989 2.199590 8.921851 5.560233 4.906615 5.223352 6.842132 6.351170 4.320849 6.541405 6.230660 6.553274 5.903594 7.930529 5.080620 0.000000 8.739419 4.338118 2.875919 3.400882 4.387813 2.748969 4.520186 5.657966 6.333746 2.176884 5.628439 6.543687 5.430898 5.101074 7.685363 6.418029 1.096234 3.433402 6.632810 6.366352 8.285721 7.738361 7.016680 2.179924 3.918805 3.444040 2.521286 3.754572 2.701973 6.321289 7.541790 6.775681 5.415235 4.853490 8.390784 6.212675 0.000000 9.091610 3.476660 4.532420 3.593191 3.223759 2.760841 4.787065 3.446417 3.807308 2.178619 3.811202 4.107878 5.936807 5.147757 4.717524 4.699978 3.436023 1.097245 7.136918 6.492410 5.442829 5.437195 7.351867 3.917869 2.175803 3.441352 3.716153 2.458664 4.279761 3.667691 4.690010 4.968844 6.070838 4.645472 5.176907 5.125899 4.340992 0.000000 2.927160 6.010498 4.826496 4.715685 5.139066 6.022288 3.456980 5.413099 6.425238 7.278995 6.715953 5.269403 2.183207 3.921404 7.383824 7.843172 7.831762 8.167343 1.093876 3.446828 8.417568 8.622013 2.178986 9.106138 9.396370 9.822437 6.030117 6.260297 5.637342 5.811348 5.954199 4.294066 2.515271 5.014730 7.511740 8.266751 7.434019 8.047228 0.000000 2.923112 7.024380 5.663839 4.785537 5.665687 4.982913 3.453790 5.785062 7.234524 6.492218 7.845345 4.968722 3.917769 2.185875 8.229593 9.237751 7.316907 7.316759 3.447325 1.093796 9.562920 10.008596 2.175438 8.710502 8.709537 9.334415 4.645475 4.662461 6.577448 4.619252 5.770443 4.240966 5.011573 2.488975 8.104784 9.803060 7.009699 7.014830 4.346263 0.000000 11.055316 5.259507 7.832679 7.199983 5.675923 7.823882 7.909657 4.798863 3.426143 7.673479 3.864537 5.468782 8.016900 8.763326 2.171713 3.453437 8.613788 6.892875 8.935455 9.618484 1.095494 2.178521 9.678140 8.835000 7.165400 8.163213 8.907128 7.628336 7.426952 6.157949 4.905781 6.215570 7.606278 8.962704 2.506249 4.367846 9.355512 6.317260 9.245633 10.384916 0.000000 11.779418 4.655685 7.250650 7.053672 5.648604 7.687787 8.075667 5.349313 3.923603 7.189357 3.389619 6.524598 8.155063 9.173062 3.455557 2.171948 7.762397 6.494081 9.287589 10.203374 2.182798 1.095235 10.233970 7.703381 6.422586 7.059005 8.726490 7.819371 6.588453 7.192034 6.348722 7.231011 7.508404 9.387220 4.355785 2.532212 8.491686 6.306087 9.567810 11.093269 2.495572 0.000000 11.183884 5.342781 4.868071 5.422947 5.911997 4.728034 6.779834 7.068565 7.303266 3.452358 6.321385 8.175002 7.631729 7.452173 8.470953 6.637781 2.177132 3.916642 8.931404 8.780787 8.714327 7.894445 9.424982 1.096037 3.438913 2.179679 4.804361 5.552276 4.245421 7.976044 9.023153 8.636713 7.416544 7.125496 9.315749 6.147010 2.507533 5.013882 9.669201 9.421547 9.711519 8.391332 0.000000 11.458373 4.675952 6.000597 5.545578 5.109340 4.731593 6.959331 5.461435 5.267111 3.451473 4.781613 6.390927 8.000286 7.480175 5.913855 5.005001 3.918479 2.176255 9.311699 8.868385 6.080310 5.665206 9.674715 3.438957 1.095847 2.180347 5.522058 4.766178 5.393891 6.086084 6.818327 7.302870 7.910676 6.979536 6.571181 5.057537 5.014616 2.501357 10.149127 9.419643 6.837874 6.179732 4.347059 0.000000 12.359916 5.489952 6.137345 6.253575 6.202537 5.464487 7.752571 6.997860 6.872333 3.945396 5.967798 8.121681 8.697698 8.405389 7.731994 6.002572 3.444794 3.443211 10.065133 9.815259 7.755576 6.961616 10.545447 2.181895 2.182114 1.095885 5.937228 5.935665 5.385374 7.891397 8.737316 8.856839 8.471923 7.968050 8.558889 5.595186 4.350346 4.346781 10.842305 10.428376 8.600878 7.312586 2.513822 2.514582 0.000000 0.2720039 0.1235083 0.0947846 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= 283 284 286 286 286 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 100283 LenC2= 16913 LenP2D= 52863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.01D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1496.44502243708 -1496.54621038631 -0.101187949230 -1496.79059520012 -0.244384813811 -1496.77817887643 0.012416323698 -1496.86553309798 -0.087354221550 -1496.87228907097 -0.006755972999 -1496.87274175559 -0.000452684617 -1496.87285159095 -0.000109835354 -1496.87286033959 -0.000008748646 -1496.87296412001 -0.000103780416 -1496.87297508680 -0.000010966796 -1496.87297162433 0.000003462479 -1496.87297574954 -0.000004125216 -1496.87297585206 -0.000000102522 -1496.87297585298 -0.000000000912 -1496.87297585327 -0.000000000298 -1496.87297585327 0.000000000002 -1496.87297585318 0.000000000089 -1496.87297585 18 1.491520956491e+03 -8.223354949658e+03 2.876357658751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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. 1.11671995e+00 3.39447623e-02 -6.72918968e-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 44 45 17 8 8 6 6 6 6 6 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 1 -0.044672647 -0.011480465 -0.003113427 0.003470242 -0.003527773 -0.003019881 0.000466360 0.008781230 0.020771462 -0.006473425 0.002488877 -0.003098584 0.000548240 0.003857836 0.010066395 -0.010377782 0.008987961 -0.011074622 0.006514099 0.003098328 -0.001804425 0.008880259 -0.008611802 0.002420107 -0.004408455 0.011951945 0.011150080 -0.010238698 -0.001512177 -0.004429391 0.004567656 -0.003512737 0.001736298 -0.010478307 -0.001987864 -0.012371832 0.005151171 -0.003634642 0.009535783 0.002163891 0.002329283 -0.004707251 -0.005170194 -0.000618827 -0.010047822 -0.006272383 0.009257818 0.004128206 -0.003775288 0.002255617 0.004882832 0.001337714 -0.003389811 -0.003492701 0.000797768 -0.002052517 0.005573581 -0.000872573 0.002238085 -0.006021397 0.007179755 -0.008628172 -0.001229293 0.010431370 -0.010871777 0.000554602 0.020642377 0.005490463 0.000632944 0.003220279 0.007217442 0.008303232 0.007919547 -0.005040428 -0.006221170 0.009364111 0.002882832 0.001753896 0.001600475 -0.004672371 0.001357851 0.002412198 -0.001298917 0.001372503 0.001740578 -0.001539277 -0.001031710 -0.000949747 0.003995231 -0.003569280 0.002137767 -0.001661728 -0.000751299 -0.001670836 0.000960048 -0.001267934 -0.000915339 0.001268685 -0.002220655 0.000036209 0.001541538 -0.002475752 -0.000637173 -0.002489767 -0.005168839 0.001754500 0.001267426 0.005140193 -0.004040111 0.001853397 0.001170797 -0.001550983 -0.002307486 -0.003777827 -0.002029874 -0.001214106 0.001728213 -0.002350881 0.000306632 -0.002405337 0.002024436 -0.003524009 -0.002145935 0.002647383 -0.001805219 0.001656897 0.001209094 0.003295650 0.003334100 0.003593781 -0.001638393 -0.002570890 0.005073434 0.001693939 0.000747283 0.044672647 0.006766584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1496.88658724309 -1496.88675143837 -0.000164195279 -1496.88675273882 -0.000001300453 -1496.88684026475 -0.000087525925 -1496.88684916464 -0.000008899886 -1496.88684103087 0.000008133767 -1496.88685220802 -0.000011177148 -1496.88685251505 -0.000000307036 -1496.88685251628 -0.000000001231 -1496.88685251701 -0.000000000722 -1496.88685251704 -0.000000000036 -1496.88685251709 -0.000000000043 -1496.88685252 12 1.490299324926e+03 -8.168725714312e+03 2.849757871488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704035 -18.828688 -18.762527 -9.989139 -9.971458 -9.965004 -9.963859 -9.928510 -9.925077 -9.924028 -9.923492 -9.923202 -9.919922 -9.917984 -9.917881 -9.916556 -9.914765 -9.913271 -9.911638 -9.910415 -9.907745 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|44 H 1S|2S|45 H 1S|2S 0.74383 1.22402 0.97458 1.01040 1.08765 0.92759 1.78325 1.80154 1.80276 0.22886 0.22773 0.22751 0.67473 0.90446 0.92128 0.59391 0.95326 0.97026 1.13236 0.85927 0.94820 0.92110 1.07342 1.14714 1.20302 0.28902 0.34568 0.39007 1.13236 0.85938 0.94431 0.93593 1.10001 1.33003 1.00367 0.32145 0.51353 0.30736 1.17446 0.81361 0.73301 0.63667 0.90035 0.87249 0.73990 0.07497 0.03911 -0.00015 1.17445 0.81372 0.75978 0.43597 0.77229 0.91629 0.82759 0.03002 -0.03706 0.08232 1.17426 0.81402 0.72004 0.72631 0.89148 0.88273 0.90446 0.13274 0.19102 0.20143 1.17437 0.81385 0.75052 0.42221 0.87872 0.83746 0.87421 -0.14439 0.04234 -0.10529 1.17429 0.81385 0.73941 0.45423 0.87300 0.86453 0.87510 0.01027 0.05555 0.03383 1.17431 0.81387 0.75217 0.42464 0.87242 0.88817 0.86947 -0.01243 0.02078 0.01149 1.17439 0.81386 0.75163 0.42169 0.89629 0.82387 0.86059 -0.18619 0.04382 -0.08671 1.17438 0.81379 0.77001 0.32716 0.89409 0.77403 0.88845 -0.01388 0.09851 0.08625 1.17416 0.81426 0.72014 0.73638 0.91488 0.93068 0.89258 0.20823 0.21907 0.19529 1.17439 0.81397 0.75485 0.55788 0.91245 0.81863 0.87834 0.06023 0.17280 0.19624 1.17436 0.81400 0.75000 0.57400 0.90727 0.83990 0.87410 0.03320 0.23130 0.20905 1.17437 0.81405 0.74863 0.56049 0.87383 0.86147 0.88057 0.14733 0.14006 0.21454 1.17433 0.81412 0.74865 0.54761 0.86892 0.87414 0.88990 0.12880 0.11303 0.19296 1.17440 0.81401 0.75135 0.56211 0.93126 0.82024 0.85948 0.14260 0.19278 0.19193 1.17440 0.81400 0.75280 0.55793 0.91554 0.82289 0.87152 0.03837 0.22565 0.22929 1.17438 0.81406 0.75207 0.53520 0.90975 0.84439 0.86463 0.01619 0.19874 0.11309 1.17436 0.81405 0.75003 0.53783 0.91409 0.83114 0.87563 0.06967 0.11940 0.14475 1.17441 0.81415 0.75311 0.52830 0.86698 0.87757 0.86024 0.08828 0.19017 0.09117 1.17441 0.81417 0.75400 0.53528 0.88422 0.85709 0.85928 0.17388 0.08968 0.07981 1.17452 0.81397 0.75097 0.65912 0.75255 0.86901 0.90701 -0.02828 0.13533 0.07986 1.17442 0.81414 0.75517 0.52307 0.91283 0.82218 0.86797 -0.02563 0.21139 0.17535 1.17442 0.81413 0.75535 0.52379 0.92680 0.81480 0.86178 0.09128 0.15538 0.11490 1.17442 0.81417 0.75481 0.53896 0.93326 0.81527 0.85339 0.12470 0.15376 0.07819 0.51022 0.25498 0.51302 0.27954 0.47739 0.14440 0.50891 0.26181 0.51124 0.25718 0.50661 0.23164 0.51145 0.22070 0.51840 0.22915 0.51554 0.24697 0.51169 0.23517 0.51491 0.22360 0.51609 0.25104 0.51132 0.23315 0.51184 0.23350 0.51572 0.25908 0.51528 0.25535 0.51607 0.25796 0.51609 0.25764 0.51593 0.25604 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 44 45 Cl O O C C C C C 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 H -0.057627 -0.309296 -0.448030 0.015578 0.224630 -0.638486 0.456004 0.105944 0.185112 0.486756 0.187207 -0.805669 -0.339791 -0.407176 -0.415326 -0.352471 -0.440149 -0.402398 -0.222485 -0.230977 -0.244376 -0.221819 -0.114065 -0.230890 -0.232634 -0.240937 0.234803 0.207443 0.378214 0.229277 0.231574 0.261746 0.267849 0.252450 0.237495 0.253142 0.261488 0.232877 0.255526 0.254659 0.225199 0.229367 0.225963 0.226270 0.228029 0.00000 1.11356677e+00 -1.92149559e-01 -6.72746955e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8304 -0.4884 -1.7100 3.3427 -164.0492 -153.2146 -151.4130 -2.9434 5.9578 1.5431 -7.8236 3.0110 4.8126 -2.9434 5.9578 1.5431 298.4955 -28.6888 23.9070 65.3880 -1.2720 24.9019 44.2459 -7.4726 11.6413 30.3486 -10195.5782 -4313.4920 -1048.3428 -142.2200 -132.2894 -212.2929 -12.7919 -149.3610 -194.7987 -2167.4657 -1724.6698 -840.8479 -146.5584 -9.6822 -21.7442 0 -1496.8868525 4.67E-9 4.187E-5 -5.8166296,2.2385835,3.5780461,-2.1883371,4.4295091,1.1472332 C01 [X(C23H19Cl1O2)] 1.1135668 -0.1921496 -0.672747 @ -0.000080639 -0.000016350 -0.000015600 -0.000082355 -0.000001086 -0.000079554 0.000071339 0.000012523 -0.000108907 -0.000016719 -0.000071438 0.000070506 -0.000016799 0.000020119 0.000070074 0.000120864 0.000047649 0.000057483 -0.000053763 -0.000030666 -0.000020069 -0.000044903 0.000079112 -0.000032193 0.000027273 -0.000046994 -0.000052328 -0.000007087 0.000001686 0.000032333 0.000066720 -0.000064357 -0.000001192 0.000058519 -0.000000393 0.000051424 0.000025406 0.000055752 -0.000003504 0.000022890 0.000019808 0.000024092 0.000025770 0.000017305 0.000041386 0.000010936 -0.000004294 0.000012032 -0.000010956 0.000000016 0.000013805 -0.000046442 -0.000002798 -0.000030605 -0.000142033 -0.000046684 -0.000003253 -0.000129003 -0.000012010 -0.000047887 0.000006926 0.000004143 0.000015126 -0.000019963 -0.000001978 -0.000013302 0.000233552 0.000046351 0.000031787 -0.000002048 -0.000018676 -0.000018319 0.000016835 0.000016529 0.000021830 0.000000932 0.000000380 -0.000000606 -0.000018250 0.000023820 -0.000029951 -0.000020599 -0.000005457 -0.000001597 -0.000037517 0.000013556 0.000023145 0.000009072 -0.000029292 -0.000023683 -0.000032516 -0.000004459 0.000012383 0.000023367 0.000025002 -0.000020123 0.000006189 -0.000006033 -0.000019485 0.000008416 -0.000025758 0.000019494 0.000000721 0.000017604 0.000007344 -0.000012249 -0.000007028 -0.000014268 0.000018493 -0.000015821 -0.000000986 0.000011142 0.000007011 0.000023540 0.000009830 0.000020814 -0.000023198 0.000015970 -0.000012860 0.000021687 -0.000001079 0.000008386 0.000005719 -0.000004973 -0.000005365 -0.000007323 0.000001339 -0.000007020 -0.000002229 -0.000000298 0.000005859 0.000012789 -0.000012311 -0.000006609 0.000002183 343.6978999999998 AuxInfo=1/0/N:12,26,24,25,21,22,17,18,15,16,13,14,19,20,6,8,10,7,23,9,11,5,4,1,3,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClOOCC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s5;s8;s6;s2s9;s8;s7;s7;s9;s11;s10;s10;s13;s14;s15;s16s21;s1s19s20;s17;s18;s24s25;s6;s6;s3;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000198658 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C23H19ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.6978999999998 0 1 AuxInfo=1/0/N:12,26,24,25,21,22,17,18,15,16,13,14,19,20,6,8,10,7,23,9,11,5,4,1,3,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClOOCC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s5;s8;s6;s2s9;s8;s7;s7;s9;s11;s10;s10;s13;s14;s15;s16s21;s1s19s20;s17;s18;s24s25;s6;s6;s3;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15424.inp" -scrdir="/scratch/" chk=000198658-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 000198658 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 35 16 16 12 12 12 12 12 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 1 34.9688527 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 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 1.0078250 3 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 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 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| 0.000240 0.000063 0.105382 0.025685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.680740e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2331.7817024414 306 712 306 95 95 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 45 45 45 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 0 0 343.6978999999998 AuxInfo=1/0/N:12,26,24,25,21,22,17,18,15,16,13,14,19,20,6,8,10,7,23,9,11,5,4,1,3,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClOOCC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s5;s8;s6;s2s9;s8;s7;s7;s9;s11;s10;s10;s13;s14;s15;s16s21;s1s19s20;s17;s18;s24s25;s6;s6;s3;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.046644 0.000000 6.684327 2.668528 0.000000 6.182359 2.476713 1.478922 0.000000 6.843710 1.430462 2.448899 1.525853 0.000000 6.989630 3.326378 2.491361 1.572661 2.541183 0.000000 4.644460 3.709154 2.391547 1.539426 2.518453 2.589390 0.000000 6.901737 2.323045 3.792823 2.690735 1.386243 3.473099 3.197378 0.000000 8.173414 2.311137 4.595381 3.796363 2.278573 4.534399 4.525559 1.462020 0.000000 8.473444 3.233766 3.004753 2.589705 3.069752 1.519191 3.949509 4.047780 4.696651 0.000000 8.761805 1.407361 4.048281 3.671716 2.268042 4.433710 4.724821 2.321054 1.423459 4.265485 0.000000 6.172542 3.794283 4.725164 3.404673 2.607363 3.990622 3.320941 1.509354 2.640336 4.886143 3.781673 0.000000 4.106366 4.079945 2.821440 2.532598 3.115922 3.889140 1.418403 3.680655 4.823396 5.102713 4.985323 3.844424 0.000000 4.109063 4.902399 3.586990 2.602542 3.589755 2.948418 1.413714 3.984523 5.426952 4.464490 5.835478 3.613589 2.436796 0.000000 9.048703 3.636103 6.005426 5.189185 3.683688 5.852145 5.803006 2.655001 1.418073 5.952999 2.442223 3.335128 6.013224 6.599542 0.000000 10.050347 2.504393 5.086877 4.949461 3.632970 5.638432 6.060719 3.675618 2.497458 5.205235 1.400724 5.077798 6.223013 7.214782 2.891803 0.000000 9.169390 3.888313 3.161256 3.382259 4.050778 2.552083 4.715694 5.214633 5.748341 1.420049 5.036914 6.169817 5.717876 5.318031 7.029790 5.766760 0.000000 9.359319 3.373113 4.112730 3.493561 3.384298 2.556590 4.861810 3.987468 4.322776 1.418598 3.972781 4.846872 5.995745 5.341376 5.364783 4.753158 2.440568 0.000000 2.797288 5.440424 4.155410 3.847486 4.415509 5.045700 2.463433 4.733637 5.900296 6.374468 6.232893 4.530293 1.409696 2.827559 6.948078 7.462298 6.999275 7.273910 0.000000 2.794024 6.089668 4.715892 3.896596 4.766948 4.358192 2.461397 4.977352 6.409406 5.874708 6.940096 4.334976 2.823997 1.414376 7.467428 8.317232 6.677112 6.743176 2.458631 0.000000 10.298257 4.164437 6.748128 6.153023 4.631490 6.805761 6.928544 3.861697 2.430505 6.654204 2.769252 4.723788 7.067627 7.841037 1.411248 2.472702 7.571074 5.954492 8.064545 8.758178 0.000000 10.748342 3.733182 6.367786 6.057408 4.614128 6.718665 7.038858 4.256109 2.828572 6.340005 2.389123 5.436765 7.158917 8.106061 2.473160 1.413935 7.027701 5.694649 8.290094 9.130029 1.424709 0.000000 1.825049 6.290533 4.921023 4.357515 5.077976 5.210290 2.819416 5.272905 6.593569 6.676028 7.088124 4.726277 2.424678 2.427251 7.603870 8.403511 7.390774 7.571355 1.409588 1.405777 8.838897 9.191023 0.000000 10.561642 4.541717 4.325761 4.638033 5.027601 3.854277 6.053559 6.109737 6.365500 2.462622 5.483316 7.184119 6.994673 6.702403 7.523142 5.908312 1.413537 2.820631 8.317660 8.074897 7.839671 7.127487 8.772698 0.000000 10.726472 4.109327 5.064104 4.719869 4.507318 3.857070 6.167875 5.101037 5.113316 2.462227 4.524687 6.083781 7.223654 6.720353 5.994655 4.923533 2.822647 1.412311 8.549966 8.128973 6.290692 5.816295 8.924965 2.444224 0.000000 11.275959 4.640700 5.155540 5.194044 5.222076 4.368604 6.679185 6.065130 6.091010 2.849514 5.257079 7.151315 7.663844 7.310178 7.062732 5.514142 2.450998 2.449371 9.017697 8.720193 7.252417 6.559152 9.463995 1.414064 1.414487 0.000000 6.751469 4.246918 2.715228 2.165227 3.469483 1.105853 2.738728 4.441242 5.578099 2.162931 5.449275 4.803659 4.027254 2.812932 6.911320 6.638124 2.713297 3.395071 5.032327 4.118884 7.882708 7.768585 5.046582 4.097299 4.577682 4.861928 0.000000 6.904053 3.789582 3.435970 2.191073 2.775116 1.106363 2.843204 3.270633 4.423524 2.159924 4.640923 3.439565 4.218831 2.828246 5.607916 5.904270 3.421987 2.675841 5.231823 4.183984 6.682588 6.809469 5.193599 4.597391 4.071377 4.860186 1.791603 0.000000 7.627036 2.176886 0.994384 2.018914 2.495006 2.787389 3.245292 3.869211 4.382216 2.784911 3.566085 5.034505 3.656286 4.447567 5.764949 4.427492 2.777335 3.733248 5.030146 5.639436 6.331821 5.779554 5.856433 3.712496 4.474357 4.468416 3.202219 3.753250 0.000000 6.317002 4.254939 4.922922 3.472893 2.996841 3.620673 3.420561 2.181999 3.357010 4.558960 4.393398 1.106048 4.272255 3.359085 4.064775 5.701693 5.918398 4.485341 4.936129 4.164260 5.427289 6.111931 4.867992 6.954428 5.781699 6.901063 4.372401 2.821116 5.268493 0.000000 6.792010 4.456957 5.730831 4.458914 3.476910 5.014441 4.390608 2.158731 2.746825 5.780994 4.103734 1.103336 4.768995 4.641475 2.935955 5.237003 7.090770 5.539516 5.331207 5.216805 4.340663 5.303169 5.519147 8.007638 6.670655 7.828631 5.866820 4.403215 5.960988 1.779412 0.000000 5.121288 4.238218 4.676195 3.448142 2.960435 4.264963 2.886491 2.175981 3.382818 5.384230 4.404020 1.104121 3.148566 3.109708 4.113761 5.720950 6.573224 5.593710 3.586644 3.551786 5.476537 6.148546 3.750697 7.706449 6.888325 7.847026 4.896340 3.821660 5.162643 1.777390 1.783866 0.000000 4.969338 3.609089 2.575479 2.696019 2.996289 4.224651 2.170999 3.684099 4.557176 5.191584 4.492011 4.199261 1.094022 3.425157 5.747316 5.594170 5.676670 6.041321 2.172184 3.917829 6.638163 6.575719 3.419538 6.836263 7.142327 7.495651 4.484382 4.708353 3.229353 4.795216 5.046885 3.642997 0.000000 4.951526 5.143151 3.953147 2.846529 3.850041 2.575868 2.186755 4.223751 5.652151 4.052874 6.067478 3.819714 3.438246 1.093679 6.806720 7.439392 4.979594 4.863174 3.920961 2.157505 8.049299 8.322940 3.408903 6.335057 6.243124 6.877323 2.358008 2.215999 4.707934 3.258329 4.828954 3.579016 4.341970 0.000000 8.902522 4.505967 6.667665 5.690052 4.264872 6.302960 6.088488 3.009430 2.195062 6.567142 3.447790 3.168909 6.303072 6.702233 1.095478 3.987189 7.751332 5.968179 7.073331 7.435597 2.181210 3.464621 7.587183 8.326865 6.696273 7.858017 7.331707 5.890898 6.550473 3.868029 2.437338 3.927706 6.181209 6.892901 0.000000 10.599884 2.814816 5.120889 5.270894 4.160457 5.920079 6.486072 4.497469 3.486258 5.305042 2.183779 5.965315 6.624770 7.708208 3.985197 1.093478 5.597725 4.948664 7.915737 8.853119 3.473989 2.199590 8.921852 5.560233 4.906614 5.223351 6.842132 6.351170 4.320849 6.541405 6.230660 6.553274 5.903595 7.930528 5.080621 0.000000 8.739419 4.338119 2.875920 3.400882 4.387814 2.748969 4.520186 5.657965 6.333747 2.176884 5.628440 6.543688 5.430898 5.101074 7.685363 6.418030 1.096235 3.433402 6.632810 6.366352 8.285722 7.738361 7.016680 2.179924 3.918805 3.444040 2.521286 3.754571 2.701974 6.321289 7.541791 6.775681 5.415235 4.853490 8.390784 6.212675 0.000000 9.091610 3.476660 4.532420 3.593190 3.223760 2.760842 4.787065 3.446417 3.807308 2.178619 3.811202 4.107878 5.936807 5.147757 4.717523 4.699979 3.436023 1.097245 7.136917 6.492410 5.442828 5.437195 7.351868 3.917869 2.175804 3.441353 3.716154 2.458665 4.279762 3.667691 4.690010 4.968843 6.070839 4.645472 5.176906 5.125898 4.340992 0.000000 2.927160 6.010497 4.826496 4.715684 5.139065 6.022287 3.456980 5.413098 6.425238 7.278995 6.715952 5.269402 2.183206 3.921403 7.383824 7.843172 7.831762 8.167342 1.093876 3.446828 8.417568 8.622013 2.178985 9.106137 9.396370 9.822436 6.030116 6.260296 5.637341 5.811348 5.954198 4.294065 2.515270 5.014729 7.511739 8.266751 7.434019 8.047227 0.000000 2.923111 7.024380 5.663839 4.785537 5.665686 4.982913 3.453789 5.785061 7.234524 6.492218 7.845345 4.968722 3.917769 2.185875 8.229593 9.237751 7.316907 7.316759 3.447324 1.093796 9.562920 10.008596 2.175438 8.710502 8.709537 9.334414 4.645474 4.662460 6.577448 4.619252 5.770443 4.240965 5.011573 2.488975 8.104783 9.803059 7.009699 7.014830 4.346262 0.000000 11.055316 5.259506 7.832678 7.199983 5.675922 7.823881 7.909657 4.798864 3.426142 7.673479 3.864536 5.468783 8.016899 8.763326 2.171713 3.453436 8.613787 6.892875 8.935454 9.618484 1.095494 2.178521 9.678141 8.835000 7.165400 8.163212 8.907128 7.628336 7.426952 6.157949 4.905781 6.215570 7.606278 8.962704 2.506250 4.367846 9.355512 6.317260 9.245633 10.384915 0.000000 11.779418 4.655685 7.250650 7.053672 5.648605 7.687787 8.075668 5.349313 3.923603 7.189357 3.389619 6.524598 8.155062 9.173062 3.455557 2.171947 7.762397 6.494081 9.287589 10.203374 2.182798 1.095235 10.233971 7.703381 6.422586 7.059005 8.726490 7.819371 6.588453 7.192034 6.348722 7.231011 7.508405 9.387220 4.355785 2.532212 8.491687 6.306087 9.567810 11.093269 2.495571 0.000000 11.183884 5.342782 4.868071 5.422946 5.911998 4.728034 6.779834 7.068565 7.303266 3.452358 6.321385 8.175002 7.631729 7.452172 8.470953 6.637781 2.177131 3.916642 8.931404 8.780787 8.714327 7.894444 9.424982 1.096037 3.438912 2.179679 4.804361 5.552275 4.245422 7.976044 9.023154 8.636713 7.416544 7.125495 9.315749 6.147010 2.507533 5.013882 9.669200 9.421547 9.711519 8.391332 0.000000 11.458373 4.675952 6.000596 5.545577 5.109340 4.731593 6.959330 5.461434 5.267110 3.451472 4.781613 6.390927 8.000285 7.480174 5.913854 5.005001 3.918478 2.176254 9.311698 8.868384 6.080310 5.665205 9.674715 3.438957 1.095847 2.180347 5.522057 4.766178 5.393891 6.086083 6.818327 7.302870 7.910675 6.979536 6.571181 5.057536 5.014616 2.501356 10.149125 9.419642 6.837873 6.179732 4.347059 0.000000 12.359916 5.489952 6.137345 6.253574 6.202537 5.464486 7.752571 6.997860 6.872333 3.945395 5.967799 8.121682 8.697697 8.405388 7.731994 6.002572 3.444793 3.443211 10.065133 9.815259 7.755576 6.961616 10.545447 2.181895 2.182113 1.095885 5.937228 5.935665 5.385375 7.891397 8.737316 8.856839 8.471923 7.968050 8.558890 5.595186 4.350346 4.346781 10.842305 10.428376 8.600878 7.312586 2.513822 2.514582 0.000000 C23H19ClO2 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 0 0 343.6978999999998 AuxInfo=1/0/N:12,26,24,25,21,22,17,18,15,16,13,14,19,20,6,8,10,7,23,9,11,5,4,1,3,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:45ClOOCC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s4;s4;s5;s8;s6;s2s9;s8;s7;s7;s9;s11;s10;s10;s13;s14;s15;s16s21;s1s19s20;s17;s18;s24s25;s6;s6;s3;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2720039 0.1235083 0.0947846 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= 19701 NPrTT= 100283 LenC2= 16913 LenP2D= 52863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 6.01D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 287 287 287 287 287 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1496.48741064698 -1496.56764319852 -0.080232551542 -1496.79887848952 -0.231235290996 -1496.77560090426 0.023277585253 -1496.87907112604 -0.103470221776 -1496.88611929575 -0.007048169708 -1496.88654089449 -0.000421598745 -1496.88666642268 -0.000125528185 -1496.88667997799 -0.000013555316 -1496.88680097334 -0.000120995341 -1496.88681465341 -0.000013680079 -1496.88681079203 0.000003861388 -1496.88681539692 -0.000004604893 -1496.88681551100 -0.000000114077 -1496.88681551347 -0.000000002475 -1496.88681551374 -0.000000000271 -1496.88681551381 -0.000000000072 -1496.88681551375 0.000000000061 -1496.88681551 18 1.490299440245e+03 -8.168725993567e+03 2.849758035367e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652424 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= 760000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 6.17D+02 1.20D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.46D+02 1.69D+00. 135 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 7.32D-01 1.02D-01. 135 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 6.57D-04 3.51D-03. 100 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.50D-07 2.21D-05. 16 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 2.12D-11 2.53D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 6.64D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 659 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.468 12.637 238.998 -21.599 17.032 188.774 597.884 31.467 439.706 -58.879 65.059 404.985 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10441.900S Fri Nov 3 11:34:23 2017 -100.70404 -18.82867 -18.76254 -9.98914 -9.97146 -9.96500 -9.96384 -9.92851 -9.92508 -9.92401 -9.92350 -9.92320 -9.91992 -9.91799 -9.91789 -9.91655 -9.91476 -9.91327 -9.91164 -9.91041 -9.90775 -9.90751 -9.90717 -9.90590 -9.90498 -9.90321 -9.18306 -7.00878 -6.99514 -6.99476 -1.01691 -0.93529 -0.81348 -0.78492 -0.78069 -0.77062 -0.74837 -0.72325 -0.69510 -0.69136 -0.68386 -0.67481 -0.67247 -0.64914 -0.63357 -0.59757 -0.57005 -0.56544 -0.54727 -0.54235 -0.53362 -0.52524 -0.51327 -0.47338 -0.46927 -0.46029 -0.44901 -0.44427 -0.43455 -0.41901 -0.41409 -0.41298 -0.40848 -0.40212 -0.39760 -0.39187 -0.38914 -0.37777 -0.37410 -0.37258 -0.36917 -0.35927 -0.35643 -0.34811 -0.34566 -0.33462 -0.33397 -0.32554 -0.32307 -0.31670 -0.31202 -0.30209 -0.30079 -0.29873 -0.29016 -0.28859 -0.26980 -0.25859 -0.24287 -0.23610 -0.22663 -0.22451 -0.22001 -0.21548 -0.19672 -0.06143 -0.05580 -0.05143 -0.04068 -0.03941 -0.03024 -0.01576 0.00524 0.03933 0.06192 0.08157 0.08231 0.08779 0.09152 0.10052 0.10651 0.10818 0.11576 0.12040 0.12225 0.12692 0.12924 0.13457 0.13501 0.14077 0.14224 0.14604 0.14995 0.15241 0.15466 0.16511 0.16729 0.17152 0.17979 0.18380 0.18879 0.19760 0.20397 0.21047 0.21407 0.21877 0.22608 0.23037 0.23527 0.24021 0.24626 0.25634 0.25755 0.26316 0.26735 0.27755 0.28131 0.28617 0.29125 0.29250 0.29705 0.31149 0.31425 0.32221 0.32769 0.32994 0.33135 0.33953 0.34318 0.34681 0.34977 0.35162 0.35709 0.36129 0.36507 0.36894 0.37018 0.37375 0.37965 0.38212 0.38601 0.39020 0.39459 0.39908 0.40236 0.40390 0.40847 0.41110 0.41679 0.41765 0.42079 0.43189 0.43653 0.44309 0.44586 0.44884 0.45599 0.46399 0.46615 0.47978 0.48546 0.49116 0.49850 0.50286 0.52189 0.52583 0.53621 0.53679 0.55786 0.57323 0.58040 0.58809 0.59843 0.60392 0.61167 0.61290 0.61592 0.62291 0.62522 0.63009 0.63289 0.65549 0.65913 0.66431 0.67949 0.68593 0.69259 0.70356 0.71325 0.74167 0.74483 0.75653 0.76400 0.77499 0.79009 0.80024 0.82463 0.83493 0.86186 0.88062 0.89020 0.89529 0.90643 0.91340 0.92003 0.92517 0.93132 0.94774 0.95387 0.95977 0.97869 0.99088 1.00427 1.01219 1.03084 1.03842 1.04883 1.05457 1.09393 1.09818 1.11572 1.11975 1.12466 1.13624 1.14214 1.15211 1.16537 1.16822 1.18943 1.19526 1.20859 1.22263 1.24758 1.27307 1.28759 1.30787 1.32698 1.34273 1.37679 1.40567 1.44421 1.45294 1.49576 1.53126 1.77388 1.83349 5.87424 5.90577 5.90978 8.80683 22.26475 22.35394 22.38022 22.49664 22.52878 22.55114 22.55239 22.55947 22.56579 22.57060 22.62442 22.63648 22.64122 22.64559 22.67303 22.67732 22.68863 22.70344 22.72442 22.75401 22.77205 22.78354 22.81320 41.54552 41.57250 217.70855 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 44 45 Cl O O C C C C C 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 H -0.057622 -0.309345 -0.448033 0.015683 0.224406 -0.638536 0.456141 0.106211 0.185041 0.486503 0.187216 -0.805663 -0.339785 -0.407164 -0.415243 -0.352325 -0.439877 -0.402279 -0.222533 -0.230923 -0.244413 -0.221822 -0.114131 -0.230897 -0.232617 -0.240975 0.234806 0.207467 0.378223 0.229200 0.231535 0.261708 0.267796 0.252404 0.237426 0.253091 0.261447 0.232839 0.255554 0.254647 0.225207 0.229366 0.225947 0.226266 0.228052 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 26 Cl O O C C C C C C C C C C C C C C C C C C C C C C C -0.057622 -0.309345 -0.069811 0.015683 0.224406 -0.196262 0.456141 0.106211 0.185041 0.486503 0.187216 -0.083220 -0.071989 -0.154761 -0.177817 -0.099234 -0.178430 -0.169439 0.033021 0.023724 -0.019206 0.007544 -0.114131 -0.004950 -0.006351 -0.012923 0.00000 1.07234738e+00 3.29170053e-01 6.86459372e-01 3.48467749e+02 1.26371461e+01 2.38998474e+02 -2.15988584e+01 1.70319434e+01 1.88773505e+02 -83.2631 -4.7774 -1.8567 -0.0019 -0.0006 0.0010 9.1383 17.9632 25.4176 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 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|A|A|A|A|A|A -83.2490 17.5736 25.3844 30.1041 36.1509 45.3806 54.9090 92.2749 122.1470 127.9099 146.6942 169.4298 188.2500 211.0269 240.8874 256.1317 260.6420 285.8150 315.6427 326.3210 347.9986 376.3456 384.5907 404.8257 406.8993 409.1278 428.6445 455.3383 463.4032 503.1786 532.7529 553.7011 569.1541 573.5592 579.8838 617.5896 620.4533 627.1779 664.5075 689.7439 704.4670 705.9338 719.2353 749.7576 755.8611 758.8256 782.5982 808.3867 821.2700 830.0261 849.9795 854.3571 856.1078 867.9238 904.4300 934.3596 936.8245 945.7862 968.5574 976.1545 976.4613 989.8085 994.4257 998.3658 1002.0080 1008.1908 1014.4352 1027.8861 1037.2488 1058.4345 1074.8122 1077.5820 1085.9087 1101.5925 1117.2616 1153.0076 1162.7717 1172.2683 1175.6919 1187.9222 1188.9833 1202.8490 1218.5845 1235.2238 1272.0614 1277.7011 1296.8570 1330.0452 1337.2653 1366.3840 1372.3911 1384.0183 1390.5457 1403.1867 1412.5062 1439.3932 1441.6513 1461.7756 1462.2413 1471.0457 1479.4511 1481.4657 1484.1665 1586.4477 1592.4130 1593.0462 1596.1253 1600.4129 1614.3184 1625.4900 2982.6028 2994.1070 3058.8348 3061.6843 3087.4254 3116.4496 3122.5484 3131.2754 3135.2100 3144.5670 3145.8660 3152.1314 3155.8165 3160.2489 3162.4305 3171.4384 3175.9226 3176.0608 3516.8628 1.0325 4.1475 4.6287 5.2775 5.8222 4.0317 5.8415 4.8489 6.8618 5.9186 3.3131 5.4353 6.7197 7.2212 3.2594 4.8674 6.1049 5.0082 3.8190 5.2859 3.0407 1.7634 2.2110 3.3664 3.8184 2.4877 3.2143 4.3289 3.7978 4.7689 4.0737 4.5518 5.1177 4.7169 4.4915 6.2941 5.0834 6.1846 5.5947 5.6757 6.0352 1.7579 3.5088 2.2805 2.4627 1.7439 3.2769 4.3576 1.5106 1.4331 5.1502 1.2650 1.3985 2.4488 2.1032 2.2011 1.3812 1.3686 1.3775 1.3924 1.3094 5.5554 1.3915 2.2479 3.6172 2.1396 4.8234 2.1852 1.5341 2.1997 2.7855 3.1494 2.1172 1.8818 1.3892 1.6051 1.3525 1.0577 2.1157 1.1540 1.1405 1.7007 2.3930 2.4125 1.5869 1.3718 1.2594 1.2629 2.0761 3.4945 3.7131 7.5955 3.5703 1.3374 3.8312 2.8994 2.1627 1.1923 1.7345 1.0576 2.2714 1.4348 2.2483 7.6116 6.0479 6.9299 9.0493 6.2836 6.1434 8.0168 1.0384 1.0587 1.1028 1.0965 1.0989 1.0868 1.0863 1.0856 1.0916 1.0906 1.0962 1.0875 1.0884 1.0958 1.1016 1.0962 1.0988 1.0975 1.0651 0.0042 0.0008 0.0018 0.0028 0.0045 0.0049 0.0104 0.0243 0.0603 0.0571 0.0420 0.0919 0.1403 0.1895 0.1114 0.1881 0.2444 0.2410 0.2242 0.3316 0.2170 0.1472 0.1927 0.3251 0.3725 0.2453 0.3480 0.5288 0.4805 0.7114 0.6812 0.8222 0.9767 0.9142 0.8899 1.4144 1.1530 1.4333 1.4556 1.5909 1.7647 0.5161 1.0694 0.7553 0.8290 0.5916 1.1825 1.6778 0.6003 0.5817 2.1922 0.5440 0.6039 1.0869 1.0137 1.1322 0.7142 0.7213 0.7614 0.7817 0.7356 3.2068 0.8107 1.3201 2.1397 1.2814 2.9245 1.3603 0.9724 1.4519 1.8959 2.1546 1.4709 1.3454 1.0217 1.2572 1.0774 0.8564 1.7230 0.9595 0.9500 1.4498 2.0937 2.1687 1.5129 1.3195 1.2479 1.3163 2.1874 3.8439 4.1205 8.5721 4.0675 1.5515 4.5037 3.5393 2.6483 1.5010 2.1850 1.3484 2.9291 1.8553 2.9179 11.2870 9.0358 10.3618 13.5832 9.4825 9.4327 12.4802 5.4427 5.5920 6.0793 6.0560 6.1716 6.2192 6.2406 6.2714 6.3219 6.3536 6.3916 6.3665 6.3867 6.4480 6.4908 6.4961 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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 1 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.43 -0.30 -0.31 0.29 -0.25 0.37 0.04 0.56 -0.15 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.07 0.04 -0.10 -0.01 -0.04 0.01 -0.01 -0.02 0.00 0.01 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.00 -0.01 0.07 -0.09 0.08 0.03 -0.06 0.03 -0.01 0.01 0.03 -0.05 0.02 -0.07 0.16 -0.18 0.20 0.02 0.03 0.01 -0.03 -0.03 -0.03 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