Gaussian 09 GINC-KIMIK2079 CBGUSER 000193616 EM64L-G09RevD.01 22-Oct-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 260.20209999999986 0 1 AuxInfo=1/0/N:21,14,18,19,20,17,16,15,13,12,10,8,6,4,3,5,7,9,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.1/rA:51OO1CCCCCCCC3C3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s10;s12;s1;s13;s15;s16;;s18;s17s19;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s14;s14;s14;s15;s16;s18;s18;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30010.inp" -scrdir="/scratch/" chk=000193616.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 000193616 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 1 1 1 1 1 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 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 R49 R50 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 18 19 19 20 21 21 21 11 14 11 4 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 13 37 15 38 39 40 41 16 42 17 43 20 46 19 21 44 45 20 47 48 49 50 51 1.3818 1.4514 1.2072 1.5341 1.5348 1.1072 1.1076 1.5344 1.1082 1.107 1.5331 1.1074 1.1076 1.5362 1.1074 1.1075 1.533 1.1106 1.1082 1.4984 1.1092 1.1121 1.502 1.1125 1.112 1.3413 1.0911 1.4618 1.092 1.3456 1.0926 1.0947 1.0939 1.0953 1.4605 1.0925 1.3456 1.0925 1.4619 1.0926 1.4992 1.5278 1.1097 1.1123 1.3413 1.0909 1.0921 1.0968 1.0958 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 A86 A87 A88 11 4 4 4 5 5 22 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 12 1 1 2 10 10 13 12 12 15 1 1 1 39 39 40 13 13 16 15 15 17 16 16 20 19 19 19 21 21 44 18 18 20 17 17 19 18 18 18 49 49 50 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 36 2 9 9 13 37 37 15 38 38 39 40 41 40 41 41 16 42 42 17 43 43 20 46 46 21 44 45 44 45 45 20 47 47 19 48 48 49 50 51 50 51 51 117.0045 111.3179 109.9248 109.8934 109.9395 109.857 105.7594 111.4714 110.1047 110.0689 109.6398 109.8432 105.5438 111.167 109.8477 109.756 110.0699 110.0498 105.8122 111.9353 109.9727 109.8511 109.9633 109.1894 105.7385 111.2051 110.3168 110.1714 109.5881 109.8489 105.5578 112.5175 109.6547 109.3444 111.2504 108.5384 105.2589 110.8838 110.6498 110.9233 108.4707 110.4297 105.3177 123.2753 114.9487 121.7731 121.5767 108.106 130.3154 122.6705 121.2604 116.0691 122.7434 116.1492 121.1075 102.8504 108.755 110.2934 111.963 111.9698 110.7038 122.6957 121.1074 116.1969 122.6939 116.2033 121.1028 122.7428 121.1187 116.1385 111.9613 111.1559 108.7079 109.5587 109.8503 105.3916 123.2352 114.994 121.7674 122.6781 116.0657 121.2562 111.3049 111.1719 111.7935 107.4735 107.395 107.4822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 32 32 33 33 7 7 34 34 35 35 8 8 36 36 10 10 37 37 12 12 38 38 13 13 42 42 15 15 43 43 16 16 46 46 21 21 44 44 45 45 19 19 19 44 44 44 45 45 45 18 18 47 47 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 11 11 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 2 9 39 40 41 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 12 36 12 36 1 2 1 2 1 2 13 37 13 37 15 38 15 38 16 42 16 42 17 43 17 43 20 46 20 46 19 48 19 48 20 47 20 47 20 47 49 50 51 49 50 51 49 50 51 17 48 17 48 1.442 -178.0907 -166.5845 74.5611 -47.015 179.7344 57.8247 -58.1222 -58.2034 179.8868 63.94 57.7981 -64.1117 179.9415 -179.9699 57.9569 -57.9846 57.9764 -64.0968 179.9618 -58.0125 179.9143 63.9728 -179.6707 -57.1248 58.8546 -57.4925 65.0535 -178.9672 58.0558 -179.3983 -63.4189 -179.8912 58.2987 -57.8502 -57.947 -179.7572 64.0939 58.2944 -63.5157 -179.6646 67.1873 -57.1942 -172.128 -55.3641 -179.7455 65.3207 -170.9577 64.6609 -50.2729 -175.8112 -55.4022 61.106 -53.578 66.831 -176.6608 61.9609 -177.6301 -61.1219 -138.9195 41.6935 -15.4224 165.1905 99.9338 -79.4532 -146.0242 34.4978 92.2808 -87.1971 -22.657 157.8651 -178.9639 0.9751 0.3824 -179.6786 -179.9158 0.0662 0.1422 -179.8757 179.9654 -0.0451 -0.0158 179.9737 -179.8709 0.1387 0.1391 -179.8513 -179.9878 -0.0263 0.0021 179.9637 -179.4942 0.4877 0.5425 -179.4756 140.7723 -39.8835 17.8772 -162.7786 -97.6869 81.6573 -58.5653 -178.3448 61.5351 65.2305 -54.549 -174.6691 -179.4466 60.7739 -59.3462 178.9612 -1.0198 -0.3397 179.6794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 306 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 51 51 51 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= 86436 LenC2= 11185 LenP2D= 33920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.58D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00136 0.00179 0.00221 0.00306 0.00309 0.00314 0.00324 0.00355 0.00370 0.00383 0.01271 0.01280 0.01313 0.01630 0.01695 0.01974 0.02054 0.02055 0.02069 0.02086 0.02172 0.02533 0.02803 0.02823 0.02845 0.03004 0.03427 0.03439 0.03460 0.03505 0.03701 0.03796 0.04150 0.04365 0.04656 0.04775 0.04782 0.04794 0.04809 0.04907 0.05311 0.05462 0.05470 0.05551 0.05577 0.08284 0.08370 0.08395 0.08441 0.08506 0.09374 0.09468 0.09585 0.10193 0.10559 0.12134 0.12232 0.12267 0.12304 0.12312 0.12777 0.12949 0.13198 0.13682 0.15494 0.15991 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16014 0.16030 0.16142 0.16321 0.20997 0.21811 0.21864 0.21903 0.21934 0.21947 0.21966 0.21996 0.22000 0.22000 0.22001 0.22020 0.22093 0.22367 0.22947 0.23585 0.24344 0.25519 0.26840 0.28765 0.29017 0.29056 0.29109 0.29430 0.29593 0.30362 0.31947 0.32328 0.32353 0.32363 0.32411 0.32503 0.32537 0.32625 0.32698 0.32736 0.32808 0.32848 0.32869 0.32874 0.32883 0.32897 0.32944 0.32953 0.33028 0.33880 0.34049 0.34146 0.34195 0.34264 0.34348 0.34513 0.34516 0.34528 0.34553 0.34576 0.34651 0.34692 0.34734 0.35263 0.36732 0.36844 0.37534 0.44863 0.55959 0.56016 0.56918 0.58018 0.96467 RFO step: Lambda=-5.49301996D-09. 1 2 0.00089901 0.00000094 0.00000083 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 R49 R50 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 A81 A82 A83 A84 A85 A86 A87 A88 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 2.64936 2.80278 2.36598 2.91982 2.92030 2.09818 2.09771 2.91873 2.09513 2.09858 2.91837 2.09813 2.09826 2.94098 2.09759 2.09591 2.91467 2.09066 2.09360 2.85469 2.09404 2.10004 2.87145 2.09717 2.08866 2.59204 2.08413 2.74520 2.08146 2.61033 2.08130 2.07681 2.08475 2.08445 2.73269 2.08130 2.61024 2.08130 2.74550 2.08124 2.85482 2.93427 2.09175 2.09898 2.59201 2.08360 2.08154 2.08727 2.08922 2.09002 2.01689 1.97544 1.91052 1.90698 1.90735 1.90587 1.85372 1.97233 1.91211 1.90921 1.90802 1.90479 1.85360 1.96920 1.90598 1.90503 1.91494 1.91030 1.85485 1.98097 1.90924 1.90924 1.90388 1.89985 1.85653 1.96014 1.92059 1.91403 1.90436 1.90944 1.85211 1.97788 1.91225 1.88490 1.91819 1.90472 1.86204 1.97142 1.91797 1.95009 1.87354 1.89692 1.84829 2.19083 2.02390 2.06846 2.13887 1.92984 2.21438 2.17366 2.07028 2.03925 2.17138 2.04188 2.06992 1.82926 1.92588 1.92488 1.93992 1.94056 1.90277 2.17181 2.06865 2.04272 2.17214 2.04256 2.06848 2.17072 2.07037 2.04209 1.96505 1.91707 1.91133 1.91593 1.89015 1.86122 2.18587 2.02711 2.07013 2.17406 2.03887 2.07025 1.93379 1.93584 1.93635 1.89097 1.88171 1.88324 0.02055 -3.10720 -3.13876 1.05458 -1.04867 -3.13577 1.01532 -1.00990 -1.00355 -3.13564 1.12231 1.01967 -1.11243 -3.13765 -3.12537 1.02340 -0.99756 1.02383 -1.11059 -3.13154 -0.99700 -3.13142 1.13081 -3.12083 -0.99022 1.03693 -0.98644 1.14417 -3.11186 1.03401 -3.11856 -1.09141 -3.13088 1.02716 -1.00390 -1.00150 -3.12664 1.12548 1.02747 -1.09768 -3.12874 1.16284 -0.98635 -3.00814 -0.97074 -3.11994 1.14146 -2.98969 1.14430 -0.87749 -3.05564 -0.96404 1.08232 -0.92127 1.17032 -3.06650 1.09796 -3.09364 -1.04727 -2.16245 0.97959 -0.01653 3.12551 2.01974 -1.12140 -2.80789 0.34829 1.35835 -1.76865 -0.63336 2.52281 -3.13508 0.00491 0.00605 -3.13715 3.13894 -0.00174 -0.00107 3.14144 3.14073 -0.00125 -0.00179 3.13942 3.14112 -0.00113 -0.00009 3.14084 3.14023 -0.00019 -0.00069 -3.14112 -3.13877 0.00201 0.00167 -3.14073 2.11187 -1.01592 -0.02897 3.12643 -2.06746 1.08794 -1.07556 3.10678 1.01397 1.06592 -1.03493 -3.12774 3.09164 0.99080 -1.10202 -3.13386 0.00856 -0.00638 3.13603 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00006 0.00003 0.00005 0.00008 0.00005 0.00005 0.00008 0.00005 -0.00006 -0.00008 -0.00005 -0.00006 -0.00007 -0.00005 -0.00006 -0.00007 -0.00005 0.00052 0.00041 0.00044 0.00052 0.00041 0.00044 0.00052 0.00041 0.00044 -0.00049 -0.00045 -0.00047 -0.00043 -0.00051 -0.00047 0.00142 0.00144 0.00156 0.00158 0.00148 0.00150 0.00004 0.00007 0.00000 0.00003 0.00004 0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00041 -0.00041 -0.00041 -0.00041 -0.00039 -0.00040 -0.00032 -0.00033 -0.00034 -0.00031 -0.00031 -0.00032 -0.00032 -0.00033 -0.00034 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 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 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 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0.00017 0.00019 0.00019 0.00017 0.00005 0.00005 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00009 0.00009 0.00008 0.00010 0.00009 0.00009 0.00011 0.00010 0.00009 0.00018 0.00015 0.00016 0.00017 0.00014 0.00015 0.00017 0.00015 0.00016 0.00010 0.00011 0.00009 0.00010 0.00012 0.00009 0.00010 0.00011 0.00009 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 0.00012 0.00008 0.00011 0.00007 0.00012 0.00008 -0.00008 -0.00008 -0.00011 -0.00010 -0.00009 -0.00009 -0.00007 -0.00002 -0.00002 0.00003 0.00001 0.00006 -0.00004 0.00002 0.00008 0.00002 0.00003 -0.00004 0.00001 -0.00004 0.00007 0.00002 -0.00007 -0.00001 -0.00001 0.00004 0.00002 0.00006 -0.00003 0.00001 0.00000 0.00004 0.00000 0.00004 0.00000 0.00004 0.00013 0.00013 0.00013 0.00012 0.00013 0.00012 0.00015 0.00015 0.00015 0.00007 0.00003 0.00003 -0.00001 -0.00014 0.00009 0.00004 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 0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00006 0.00003 -0.00003 0.00005 0.00005 0.00001 -0.00003 0.00001 0.00004 0.00007 -0.00011 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00005 -0.00005 0.00003 0.00004 0.00004 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00009 0.00011 0.00031 0.00031 0.00033 0.00010 0.00011 0.00011 0.00010 0.00010 0.00011 0.00011 0.00011 0.00011 0.00016 0.00014 0.00014 0.00015 0.00013 0.00014 0.00016 0.00013 0.00014 0.00013 0.00012 0.00011 0.00012 0.00012 0.00010 0.00011 0.00011 0.00009 0.00021 0.00022 0.00020 0.00022 0.00023 0.00021 0.00022 0.00022 0.00021 0.00004 0.00004 0.00003 0.00005 0.00005 0.00004 0.00004 0.00004 0.00004 0.00052 0.00042 0.00045 0.00053 0.00043 0.00047 0.00053 0.00042 0.00046 -0.00037 -0.00038 -0.00036 -0.00037 -0.00039 -0.00040 0.00134 0.00136 0.00146 0.00148 0.00139 0.00141 -0.00003 0.00005 -0.00002 0.00006 0.00005 0.00008 -0.00002 0.00000 0.00004 0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00007 0.00000 -0.00010 -0.00003 -0.00003 0.00005 0.00004 0.00005 -0.00003 -0.00002 -0.00040 -0.00037 -0.00041 -0.00037 -0.00039 -0.00036 -0.00019 -0.00019 -0.00020 -0.00018 -0.00018 -0.00020 -0.00017 -0.00017 -0.00019 0.00005 0.00004 0.00001 0.00000 2.64922 2.80286 2.36602 2.91982 2.92030 2.09818 2.09771 2.91873 2.09513 2.09858 2.91837 2.09813 2.09826 2.94097 2.09759 2.09591 2.91469 2.09066 2.09361 2.85470 2.09404 2.10004 2.87148 2.09717 2.08864 2.59203 2.08413 2.74522 2.08146 2.61031 2.08130 2.07680 2.08474 2.08444 2.73272 2.08130 2.61022 2.08130 2.74553 2.08124 2.85483 2.93426 2.09176 2.09897 2.59200 2.08360 2.08154 2.08727 2.08922 2.09002 2.01693 1.97544 1.91053 1.90698 1.90735 1.90587 1.85372 1.97235 1.91210 1.90921 1.90802 1.90478 1.85359 1.96921 1.90598 1.90503 1.91496 1.91029 1.85485 1.98095 1.90924 1.90924 1.90388 1.89988 1.85652 1.96016 1.92061 1.91402 1.90434 1.90942 1.85212 1.97787 1.91226 1.88492 1.91819 1.90470 1.86202 1.97139 1.91791 1.95012 1.87351 1.89697 1.84834 2.19084 2.02387 2.06847 2.13891 1.92991 2.21427 2.17365 2.07031 2.03923 2.17138 2.04186 2.06995 1.82923 1.92582 1.92483 1.93996 1.94060 1.90281 2.17181 2.06868 2.04270 2.17214 2.04254 2.06851 2.17072 2.07039 2.04207 1.96505 1.91708 1.91130 1.91593 1.89017 1.86122 2.18587 2.02709 2.07014 2.17405 2.03886 2.07027 1.93379 1.93585 1.93637 1.89096 1.88169 1.88324 0.02064 -3.10709 -3.13844 1.05490 -1.04835 -3.13566 1.01543 -1.00979 -1.00344 -3.13554 1.12243 1.01978 -1.11232 -3.13754 -3.12521 1.02354 -0.99742 1.02398 -1.11045 -3.13141 -0.99685 -3.13128 1.13095 -3.12070 -0.99010 1.03704 -0.98632 1.14428 -3.11176 1.03412 -3.11846 -1.09132 -3.13067 1.02738 -1.00370 -1.00128 -3.12642 1.12569 1.02768 -1.09745 -3.12853 1.16288 -0.98632 -3.00810 -0.97069 -3.11989 1.14150 -2.98965 1.14434 -0.87745 -3.05512 -0.96363 1.08277 -0.92074 1.17075 -3.06603 1.09849 -3.09321 -1.04681 -2.16282 0.97921 -0.01689 3.12514 2.01935 -1.12180 -2.80655 0.34965 1.35981 -1.76717 -0.63197 2.52423 -3.13510 0.00495 0.00604 -3.13709 3.13899 -0.00166 -0.00109 3.14144 3.14077 -0.00124 -0.00178 3.13940 3.14117 -0.00115 -0.00002 3.14085 3.14014 -0.00022 -0.00072 -3.14107 -3.13873 0.00206 0.00164 -3.14075 2.11147 -1.01628 -0.02938 3.12606 -2.06785 1.08759 -1.07575 3.10659 1.01376 1.06573 -1.03511 -3.12794 3.09147 0.99062 -1.10220 -3.13381 0.00860 -0.00637 3.13603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000004 0.005673 0.000899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.172783e-08 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 R49 R50 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 18 19 19 20 21 21 21 11 14 11 4 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 13 37 15 38 39 40 41 16 42 17 43 20 46 19 21 44 45 20 47 48 49 50 51 1.402 1.4832 1.252 1.5451 1.5454 1.1103 1.1101 1.5445 1.1087 1.1105 1.5443 1.1103 1.1104 1.5563 1.11 1.1091 1.5424 1.1063 1.1079 1.5106 1.1081 1.1113 1.5195 1.1098 1.1053 1.3717 1.1029 1.4527 1.1015 1.3813 1.1014 1.099 1.1032 1.103 1.4461 1.1014 1.3813 1.1014 1.4529 1.1013 1.5107 1.5528 1.1069 1.1107 1.3716 1.1026 1.1015 1.1045 1.1056 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 A87 A88 11 4 4 4 5 5 22 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 12 1 1 2 10 10 13 12 12 15 1 1 1 39 39 40 13 13 16 15 15 17 16 16 20 19 19 19 21 21 44 18 18 20 17 17 19 18 18 18 49 49 50 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 36 2 9 9 13 37 37 15 38 38 39 40 41 40 41 41 16 42 42 17 43 43 20 46 46 21 44 45 44 45 45 20 47 47 19 48 48 49 50 51 50 51 51 115.5592 113.1844 109.4646 109.2619 109.2833 109.1982 106.2102 113.0063 109.5558 109.3896 109.3215 109.1363 106.2032 112.8271 109.2048 109.1503 109.7178 109.4523 106.275 113.501 109.3914 109.3915 109.0842 108.8534 106.3714 112.3077 110.0417 109.6657 109.1121 109.4027 106.1182 113.324 109.5638 107.9966 109.9042 109.1322 106.6871 112.9542 109.8917 111.732 107.346 108.6856 105.8992 125.5251 115.9609 118.514 122.5481 110.572 126.8745 124.5415 118.6182 116.8403 124.411 116.991 118.598 104.8087 110.3446 110.2876 111.1494 111.1856 109.0208 124.4356 118.5249 117.0395 124.4547 117.0299 118.5154 124.373 118.6236 117.0034 112.5888 109.8402 109.5111 109.7747 108.2978 106.6402 125.241 116.1448 118.6097 124.5645 116.8189 118.6166 110.7978 110.9155 110.9447 108.3445 107.8138 107.9017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 11 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 32 32 33 33 7 7 34 34 35 35 8 8 36 36 10 10 37 37 12 12 38 38 13 13 42 42 15 15 43 43 16 16 46 46 21 21 44 44 45 45 19 19 19 44 44 44 45 45 45 18 18 47 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 11 11 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 2 9 39 40 41 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 12 36 12 36 1 2 1 2 1 2 13 37 13 37 15 38 15 38 16 42 16 42 17 43 17 43 20 46 20 46 19 48 19 48 20 47 20 47 20 47 49 50 51 49 50 51 49 50 51 17 48 17 1.1772 -178.0297 -179.8375 60.4232 -60.0846 -179.6661 58.1736 -57.8633 -57.4989 -179.6592 64.3039 58.4229 -63.7373 -179.7743 -179.0706 58.6365 -57.1559 58.6611 -63.6319 -179.4242 -57.124 -179.4169 64.7907 -178.8104 -56.7354 59.4119 -56.519 65.556 -178.2967 59.2444 -178.6806 -62.5333 -179.3862 58.8521 -57.5193 -57.3817 -179.1433 64.4852 58.8695 -62.8922 -179.2636 66.6261 -56.5138 -172.3537 -55.6194 -178.7593 65.4009 -171.2968 65.5633 -50.2765 -175.075 -55.2357 62.0122 -52.7848 67.0546 -175.6976 62.9084 -177.2523 -60.0044 -123.8994 56.1265 -0.9472 179.0787 115.7227 -64.2514 -160.8803 19.9554 77.828 -101.3363 -36.2891 144.5466 -179.6267 0.281 0.3468 -179.7455 179.8481 -0.0996 -0.0611 179.9912 179.9504 -0.0716 -0.1027 179.8753 179.9731 -0.0646 -0.0052 179.9571 179.9222 -0.011 -0.0396 -179.9728 -179.8386 0.1152 0.0956 -179.9506 121.0012 -58.2077 -1.6598 179.1313 -118.4566 62.3346 -61.6253 178.0053 58.0959 61.0725 -59.2969 -179.2063 177.1379 56.7685 -63.1409 -179.5568 0.4902 -0.3658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,14,18,19,20,17,16,15,13,12,10,8,6,4,3,5,7,9,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.1/rA:51OO1CCCCCCCC3C3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s10;s12;s1;s13;s15;s16;;s18;s17s19;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s14;s14;s14;s15;s16;s18;s18;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3721479 0.0470793 0.0424194 -9.89428 -9.89421 -9.89370 -9.89357 -9.89331 -9.89328 -9.89311 -9.89244 -9.89234 -9.89103 -9.89058 -9.88670 -9.88655 -9.88345 -9.88157 -9.87902 -1.02394 -0.94156 -0.74899 -0.74152 -0.73509 -0.72295 -0.70683 -0.69019 -0.67092 -0.65322 -0.63461 -0.60851 -0.57267 -0.55546 -0.52956 -0.51800 -0.50843 -0.50457 -0.49651 -0.49108 -0.48683 -0.44720 -0.43892 -0.42891 -0.42145 -0.42045 -0.40954 -0.40206 -0.39295 -0.39054 -0.38715 -0.37782 -0.37611 -0.36763 -0.35940 -0.34954 -0.34609 -0.33389 -0.33225 -0.32526 -0.32275 -0.31825 -0.31263 -0.30621 -0.30306 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0.67993 0.70221 0.70901 0.72802 0.74161 0.79224 0.80589 0.83179 0.84508 0.84811 0.85587 0.86271 0.86856 0.87660 0.88329 0.89710 0.90700 0.92728 0.93494 0.95161 0.96336 0.96952 0.98319 0.98528 0.98916 0.99162 1.01465 1.01540 1.02230 1.03813 1.05779 1.06423 1.07490 1.09151 1.09714 1.10610 1.11629 1.11772 1.14865 1.16744 1.18041 1.18768 1.19938 1.21765 1.23675 1.26821 1.27285 1.29081 1.30855 1.32335 1.33462 1.34709 1.36524 1.37101 1.38762 1.38851 1.42635 1.51045 1.63438 1.72021 22.35234 22.41994 22.45375 22.48037 22.51098 22.51608 22.52995 22.56851 22.57771 22.61403 22.65143 22.65782 22.67776 22.68905 22.69455 22.71983 22.76178 22.78043 22.78874 41.50336 41.55179 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 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 -18.79508 -18.75707 -10.01993 -9.94198 -9.90557 -9.89428 -9.89421 -9.89370 -9.89357 -9.89331 -9.89328 -9.89311 -9.89244 -9.89234 -9.89103 -9.89058 -9.88670 -9.88655 -9.88345 -9.88157 -9.87902 -1.02394 -0.94156 -0.74899 -0.74152 -0.73509 -0.72295 -0.70683 -0.69019 -0.67092 -0.65322 -0.63461 -0.60851 -0.57267 -0.55546 -0.52956 -0.51800 -0.50843 -0.50457 -0.49651 -0.49108 -0.48683 -0.44720 -0.43892 -0.42891 -0.42145 -0.42045 -0.40954 -0.40206 -0.39295 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.2943 -0.5942 1.3827 1.5335 -122.0133 -125.4636 -127.2815 -2.0150 -10.8248 1.3398 2.9062 -0.5442 -2.3620 -2.0150 -10.8248 1.3398 -27.2413 -22.2121 18.4912 -57.8781 -152.0454 113.5385 52.6331 8.0547 2.5322 14.1349 -25897.8362 -3525.0565 -385.6972 426.9322 -758.1523 181.6517 -18.1119 -24.4944 -60.8124 -4832.0152 -4889.7180 -659.1736 -37.4885 22.1827 -32.2780 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 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,14,18,19,20,17,16,15,13,12,10,8,6,4,3,5,7,9,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.1/rA:51OO1CCCCCCCC3C3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s10;s12;s1;s13;s15;s16;;s18;s17s19;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s14;s14;s14;s15;s16;s18;s18;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3163112 0.0489584 0.0429946 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= 230 230 230 230 230 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 86436 LenC2= 11151 LenP2D= 33771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.70D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 231 231 231 231 231 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -890.676912225782 -890.863811204949 -0.186898979167 -891.056782411386 -0.192971206438 -889.704072342423 1.352710068963 -891.037493813285 -1.333421470863 -891.196816788863 -0.159322975578 -891.197210222990 -0.000393434127 -891.197734720195 -0.000524497205 -891.197757228791 -0.000022508596 -891.197750710571 0.000006518220 -891.197750063458 0.000000647113 -891.197751376496 -0.000001313038 -891.197753337240 -0.000001960745 -891.197753429333 -0.000000092092 -891.197753430107 -0.000000000774 -891.197753430132 -0.000000000025 -891.197753430153 -0.000000000021 -891.197753430 17 8.874105709808e+02 -4.839691278099e+03 1.677821870040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240592 IEndB= 240592 NGot= 402653184 MDV= 402502403 LenX= 402502403 LenY= 402429062 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. 1.15793785e-01 -2.33772495e-01 5.44002716e-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 46 47 48 49 50 51 8 8 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 1 1 1 1 1 1 1 1 1 1 1 0.005695692 -0.005471543 0.018430518 -0.020913105 0.022766831 -0.062135280 0.003149534 -0.003586572 0.002971203 -0.000445952 0.003073908 -0.003986559 -0.003304600 0.003325690 -0.002472847 -0.001440634 0.003768205 0.003151658 0.002109324 -0.001456349 -0.003857057 -0.000817812 0.010957682 0.001410672 0.007706177 0.003196743 0.002942174 -0.019432007 0.012590991 0.002425371 0.021435634 -0.020399811 0.052023915 0.025389708 -0.017952157 -0.004922281 -0.027410946 0.018338913 0.001213807 -0.004132207 -0.002225411 0.004671523 0.029303465 -0.019746904 -0.002671802 -0.029221349 0.019793583 0.002619596 0.027537972 -0.018088638 -0.001150913 -0.000385359 -0.006880184 -0.004998497 0.019023960 -0.013311294 -0.001626982 -0.025073675 0.018147417 0.004494468 0.006636409 -0.000933792 -0.000693060 -0.000876327 0.000672638 0.001659587 0.000604595 -0.000929452 -0.001367162 -0.000176260 -0.000183237 -0.001117579 -0.000704255 0.001065426 0.001944045 -0.000419402 0.000854230 0.001681514 0.000517654 -0.000627474 -0.001647449 0.000673556 -0.000850711 -0.001728536 -0.001469981 -0.000237948 0.000898103 0.000769297 -0.000986832 0.002094803 0.000381081 -0.000309027 0.001355072 0.001163475 -0.001476636 -0.000901755 -0.001437955 0.001064655 -0.001011299 -0.001118084 0.002390705 -0.001632332 -0.003095819 -0.000084713 -0.005553831 0.002516500 -0.002355912 -0.006804457 -0.001658388 0.001879304 0.005196783 0.001331239 -0.001926859 -0.004872020 -0.006290178 -0.003316851 -0.000249604 -0.004317074 -0.004798569 -0.004724085 -0.004852340 0.001613997 -0.002850529 -0.001236728 0.001919454 0.004931983 0.001224328 -0.001928714 -0.004929266 -0.002026193 0.000986103 0.001711485 0.002441812 -0.000750592 0.000688625 -0.001375840 0.001866626 0.004868951 -0.002520907 0.002423864 0.006781532 0.001557493 -0.001963599 -0.005180624 0.000599570 0.005479410 -0.001060078 0.004665179 -0.003846798 -0.002626508 -0.000280276 -0.001549798 0.006605001 0.062135280 0.010759896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -891.213684977765 -891.213696090905 -0.000011113139 -891.213696114421 -0.000000023516 -891.213696110999 0.000000003422 -891.213696134503 -0.000000023504 -891.213696135111 -0.000000000608 -891.213696135170 -0.000000000059 -891.213696135170 0.000000000000 -891.213696135 8 8.864273446725e+02 -4.814082316623e+03 1.665591583991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240592 IEndB= 240592 NGot= 402653184 MDV= 402502403 LenX= 402502403 LenY= 402429062 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 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 -18.803666 -18.757534 -10.024652 -9.948013 -9.910304 -9.901161 -9.901098 -9.900625 -9.900425 -9.900306 -9.900281 -9.899330 -9.899173 -9.898322 -9.896188 -9.892151 -9.890891 -9.889074 -9.886007 -9.884616 -9.883818 -1.003492 -0.925964 -0.744070 -0.736307 -0.730030 -0.718304 -0.702491 -0.686330 -0.667443 -0.651166 -0.631466 -0.608888 -0.575754 -0.557865 -0.532058 -0.515766 -0.508958 -0.500431 -0.495470 -0.488711 -0.485950 -0.441874 -0.435540 -0.424860 -0.422421 -0.416397 -0.408119 -0.401695 -0.393045 -0.389514 -0.382177 -0.374679 -0.374002 -0.364090 -0.358195 -0.348793 -0.343166 -0.335441 -0.329208 -0.327143 -0.322626 -0.316716 -0.310363 -0.305141 -0.302225 -0.299644 -0.296087 -0.293477 -0.293011 -0.290618 -0.280036 -0.278350 -0.274324 -0.272102 -0.262651 -0.254350 -0.224271 -0.219709 -0.163992 -0.079012 -0.041805 -0.013884 0.032002 0.045201 0.046729 0.083267 0.088511 0.093432 0.096784 0.099843 0.101547 0.106977 0.110761 0.116107 0.116772 0.124605 0.129069 0.137574 0.141551 0.142992 0.149432 0.151100 0.156529 0.157631 0.164317 0.167615 0.168282 0.169457 0.172724 0.174838 0.176796 0.182629 0.185224 0.190827 0.193063 0.196652 0.198993 0.202470 0.204341 0.211532 0.217606 0.227260 0.230892 0.234507 0.240450 0.246700 0.248968 0.253970 0.256117 0.260783 0.270502 0.273669 0.278099 0.280047 0.290123 0.291766 0.294129 0.295857 0.299859 0.306772 0.308808 0.313192 0.313514 0.318516 0.321129 0.323895 0.337760 0.340175 0.344096 0.345787 0.356017 0.364641 0.365425 0.375842 0.379962 0.384280 0.391270 0.396099 0.404284 0.406920 0.415665 0.422115 0.428018 0.434323 0.441327 0.445244 0.446966 0.452778 0.456916 0.466538 0.470124 0.481182 0.484324 0.488620 0.500693 0.509176 0.513622 0.526103 0.530990 0.535227 0.540202 0.556617 0.565990 0.580031 0.586900 0.613312 0.640413 0.656597 0.673474 0.683247 0.688345 0.712618 0.727279 0.785832 0.810015 0.823069 0.836639 0.839318 0.847949 0.852934 0.858006 0.872253 0.881458 0.889864 0.904510 0.911222 0.934872 0.950816 0.960380 0.966484 0.973485 0.986334 0.987090 0.993391 1.011132 1.015008 1.030159 1.034169 1.044393 1.062935 1.075505 1.079743 1.088800 1.098558 1.117377 1.118959 1.128564 1.161143 1.168212 1.171392 1.198832 1.208068 1.220181 1.251046 1.255626 1.279911 1.303129 1.317092 1.332158 1.354186 1.370592 1.372476 1.380046 1.385088 1.417719 1.525384 1.641399 1.711972 22.341875 22.404362 22.442270 22.474533 22.503042 22.512214 22.528950 22.565733 22.578417 22.612241 22.642171 22.652057 22.670966 22.682474 22.690760 22.697584 22.741956 22.764423 22.774160 41.501865 41.541786 29.116151 29.117142 15.957379 15.958608 15.955912 15.955548 15.955316 15.955823 15.955234 15.956159 15.956120 15.955868 15.955755 15.958226 15.957576 15.958079 15.958430 15.958115 15.958105 15.958044 15.957984 2.490695 2.825449 1.491035 1.393311 1.439554 1.434299 1.463845 1.471390 1.525271 1.533254 1.552835 1.529259 1.510035 1.513717 1.503033 1.304288 1.341441 1.031924 1.758931 1.136032 1.317828 1.388432 1.032406 1.030756 1.158617 1.054476 1.767261 1.183381 1.140016 1.058221 1.131579 1.112741 1.412838 1.283877 1.145498 1.332539 1.213969 1.340241 1.290024 1.233140 1.281943 1.269469 1.219962 1.171200 1.937236 1.166745 1.211597 1.113928 1.186888 1.285692 1.102672 1.215879 1.268342 1.135513 1.229824 2.297604 2.412456 1.156263 1.257446 1.383282 2.258162 1.475236 1.377117 1.981785 1.120671 1.078356 1.139235 0.953348 0.971294 1.089767 1.105643 1.002967 1.051612 1.082322 1.086263 1.081640 1.115864 1.125303 1.143361 1.229798 1.695449 1.161997 1.252553 1.154451 1.251996 1.209750 1.051560 1.134464 1.108351 1.159141 1.114345 1.320554 1.190576 1.240594 1.207478 1.428235 1.244764 1.816951 1.355596 1.550381 1.646445 1.399773 1.295592 1.437975 1.553425 1.341785 1.426710 1.307702 1.260534 1.446557 1.407027 1.448117 1.377249 1.469167 1.264345 1.260168 1.150510 1.211362 1.134431 1.185684 1.540616 1.254812 1.506750 1.405027 1.660317 1.372607 1.464919 1.695845 1.660572 1.733805 1.537239 1.552620 1.700304 1.629867 1.662628 1.843042 1.638960 1.821185 1.692269 2.170367 1.799687 1.511583 1.627757 1.857005 2.081025 1.993820 1.915291 1.658318 2.113006 1.632363 1.975497 1.997678 2.111237 1.668297 2.228212 3.115024 2.470823 1.797508 1.986812 2.110787 1.468317 1.971541 2.137451 2.759740 2.251268 2.374402 2.070248 2.278972 2.451018 2.626223 2.921182 2.644750 2.244899 2.319378 2.509122 2.686739 2.788501 2.591526 2.969095 2.521082 2.808746 2.923335 2.886386 2.882055 2.959075 2.860197 3.012589 2.991463 3.021425 3.026556 2.963986 3.064506 3.073183 2.636512 2.909544 2.992644 2.667259 3.008611 2.533395 2.550059 2.554577 2.549890 2.587828 2.627032 2.643729 2.642738 2.580344 2.597389 2.597756 2.608475 2.685220 2.860351 2.751758 2.807246 2.743913 2.711190 2.712725 2.737957 2.718153 2.744908 2.740506 2.771544 2.731018 2.723636 2.817946 2.846766 5.049070 5.337649 57.405915 57.406615 57.404868 57.404142 57.395291 57.408089 57.407770 57.407855 57.408576 57.408493 57.391769 57.391532 57.382277 57.377030 57.375701 57.391380 57.396545 57.393114 57.388689 105.850085 105.841858 8.864273446725D+02 PT7700.300S 2017-10-22T09:00:42.000+02:00 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 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 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13237 0.85930 0.95195 0.87222 1.05094 1.18161 1.20494 0.22477 0.38053 0.40192 1.13245 0.85923 0.97425 0.82909 1.22492 1.10361 1.08585 0.37506 0.38071 0.24344 1.17428 0.81421 0.72371 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13243 0.85926 0.95416 0.89024 1.07538 1.12836 1.20525 0.27570 0.32647 0.42048 1.13254 0.85916 0.97707 0.85467 1.19055 1.14195 1.04364 0.37409 0.39483 0.27067 1.17431 0.81422 0.72327 0.62136 0.87542 0.87217 0.90477 0.10080 0.10036 0.18340 1.17430 0.81422 0.72379 0.61777 0.87660 0.87593 0.90228 0.09913 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0.50068 0.86008 0.81438 0.92138 0.10945 0.16809 0.09659 1.17428 0.81426 0.72554 0.64342 0.85582 0.90150 0.90974 0.07669 0.16919 0.17770 1.17448 0.81410 0.75751 0.49123 0.84995 0.79988 0.91515 0.09575 0.15570 0.10728 1.17444 0.81407 0.75993 0.48329 0.86221 0.81945 0.92018 0.11720 0.17101 0.10675 1.17428 0.81440 0.72716 0.67675 0.86149 0.91784 0.91505 0.13733 0.22656 0.21707 0.51349 0.29639 0.51342 0.29329 0.51283 0.27305 0.51346 0.29993 0.51383 0.29500 0.51337 0.29486 0.51383 0.28985 0.51435 0.28264 0.51143 0.26299 0.51304 0.27931 0.51314 0.28272 0.50976 0.28059 0.50581 0.25220 0.50812 0.24471 0.51540 0.26605 0.51517 0.25991 0.51497 0.26447 0.51321 0.25425 0.51010 0.25001 0.51001 0.24878 0.51511 0.26442 0.51508 0.26481 0.51393 0.27698 0.50983 0.28325 0.51492 0.26520 0.51545 0.26860 0.51517 0.26071 0.51026 0.26538 0.51104 0.27231 0.51099 0.27717 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 46 47 48 49 50 51 O O 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 H H H H H H H H H H H -0.267726 -0.239152 -0.370069 -0.366578 -0.369784 -0.391974 -0.377579 -0.485281 -0.502351 -0.173639 0.233152 -0.232434 -0.223530 -0.506179 -0.226997 -0.224735 -0.219192 -0.448141 -0.161018 -0.228531 -0.667919 0.190118 0.193292 0.214117 0.186614 0.191170 0.191775 0.196328 0.203013 0.225579 0.207652 0.204143 0.209654 0.241988 0.247163 0.218553 0.224920 0.220557 0.232546 0.239884 0.241201 0.220471 0.220108 0.209093 0.206918 0.219877 0.215951 0.224119 0.224364 0.216642 0.211847 0.00000 1.59586935e-01 -3.47960522e-01 4.81252786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4056 -0.8844 1.2232 1.5630 -123.0912 -123.1568 -126.3694 -0.1478 -10.6962 0.3785 1.1146 1.0490 -2.1636 -0.1478 -10.6962 0.3785 0.2154 -27.0484 11.4740 -74.3238 -195.0879 89.9523 45.6808 7.6004 -3.0161 -1.9497 -25148.9831 -4128.9035 -365.7379 615.3689 -692.1430 267.8571 -7.5143 32.9974 -33.8077 -4543.0466 -4668.7099 -761.7278 -17.1372 49.9226 -14.7705 0 -891.2136961 6.851E-9 8.252E-6 0.8286659,0.7798957,-1.6085616,-0.1099209,-7.9523703,0.2814363 C01 [X(C19H30O2)] 0.1595869 -0.3479605 0.4812528 @ 0.000025198 0.000038651 -0.000017475 -0.000004554 0.000012886 -0.000016953 -0.000000239 -0.000000716 -0.000000223 0.000000732 0.000001317 -0.000000727 -0.000001345 0.000001513 -0.000000185 0.000002383 0.000000507 -0.000001160 0.000001491 -0.000005167 0.000001342 -0.000005494 0.000002371 -0.000002126 0.000008091 0.000011695 -0.000003466 0.000009584 -0.000006292 -0.000002189 -0.000015269 -0.000045859 0.000043515 -0.000007434 0.000012917 0.000000914 0.000011244 -0.000012689 -0.000002286 -0.000022624 -0.000014343 -0.000004273 -0.000016014 0.000007449 0.000000520 0.000015965 -0.000007760 -0.000001835 -0.000011065 0.000012305 0.000000864 0.000008687 -0.000001440 0.000000067 -0.000010163 0.000004250 0.000002083 0.000009971 -0.000010134 -0.000002314 -0.000005688 -0.000002940 -0.000001320 -0.000000051 0.000000272 -0.000001035 -0.000000060 -0.000000528 -0.000000433 0.000000195 0.000000517 -0.000000914 0.000000289 0.000000961 -0.000001074 0.000001042 0.000001120 0.000000474 -0.000000041 0.000000374 0.000000403 -0.000000621 -0.000000369 -0.000001998 -0.000000736 -0.000000394 -0.000002836 -0.000001187 0.000000215 0.000000666 -0.000000260 0.000000925 0.000000007 0.000000197 0.000000610 -0.000001960 0.000002840 -0.000000491 -0.000001187 -0.000000275 -0.000000740 0.000003433 -0.000000178 0.000000655 0.000002361 -0.000003032 -0.000001039 -0.000001476 0.000001468 -0.000001593 -0.000002234 -0.000001794 0.000001039 -0.000000755 0.000000800 0.000002464 0.000003839 0.000002793 0.000001732 0.000005708 0.000004317 0.000001867 0.000003757 0.000002733 -0.000000636 -0.000001329 -0.000002710 -0.000000156 -0.000000035 -0.000000986 -0.000002056 0.000000616 -0.000001808 0.000000636 0.000001774 0.000001706 -0.000001832 -0.000000549 0.000000874 -0.000001920 -0.000000141 -0.000001939 0.000000063 0.000000735 0.000000618 -0.000000347 -0.000000112 0.000001263 -0.000000662 0.000001058 0.000001084 0.000000793 0.000000464 260.20209999999986 AuxInfo=1/0/N:21,14,18,19,20,17,16,15,13,12,10,8,6,4,3,5,7,9,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.1/rA:51OO1CCCCCCCC3C3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s10;s12;s1;s13;s15;s16;;s18;s17s19;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s14;s14;s14;s15;s16;s18;s18;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000193616 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:21,14,18,19,20,17,16,15,13,12,10,8,6,4,3,5,7,9,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.1/rA:51OO1CCCCCCCC3C3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s10;s12;s1;s13;s15;s16;;s18;s17s19;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s14;s14;s14;s15;s16;s18;s18;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31151.inp" -scrdir="/scratch/" chk=000193616-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 000193616 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 16 16 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 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000047 0.000013 0.037268 0.012812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.239076e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1370.8496636677 270 624 270 80 80 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 51 51 51 1.00e+00 60 F C19H30O2 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 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,14,18,19,20,17,16,15,13,12,10,8,6,4,3,5,7,9,11,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,19.3,20.1/rA:51OO1CCCCCCCC3C3C3C3CC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s10;s12;s1;s13;s15;s16;;s18;s17s19;s18;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;s14;s14;s14;s15;s16;s18;s18;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3163112 0.0489584 0.0429946 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= 86436 LenC2= 11151 LenP2D= 33771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.70D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 231 231 231 231 231 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -890.716646228636 -890.887636236893 -0.170990008257 -891.007993813616 -0.120357576723 -890.045018322385 0.962975491230 -891.124002655850 -1.078984333465 -891.200621212416 -0.076618556566 -891.212597808712 -0.011976596296 -891.213638684011 -0.001040875299 -891.213703407177 -0.000064723166 -891.213696675822 0.000006731355 -891.213688835043 0.000007840779 -891.213699444608 -0.000010609564 -891.213699121727 0.000000322881 -891.213699644159 -0.000000522432 -891.213699661637 -0.000000017478 -891.213699662612 -0.000000000975 -891.213699662648 -0.000000000036 -891.213699662668 -0.000000000020 -891.213699663 18 8.864273319906e+02 -4.814082232412e+03 1.665591537091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241048 IEndB= 241048 NGot= 402653184 MDV= 402501947 LenX= 402501947 LenY= 402428606 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652400 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= 510000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 1.67D+03 3.90D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 4.20D+02 3.77D+00. 153 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.28D+00 7.52D-02. 153 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 2.42D-04 1.30D-03. 67 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.73D-08 8.22D-06. 3 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.00D-12 5.10D-08. 1 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 4.29D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 683 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.736 140.725 272.274 21.918 17.387 171.995 780.456 395.807 541.259 110.256 93.345 333.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4239.200S 2017-10-22T09:18:39.000+02:00 -18.80367 -18.75753 -10.02465 -9.94801 -9.91030 -9.90116 -9.90110 -9.90062 -9.90043 -9.90031 -9.90028 -9.89933 -9.89917 -9.89832 -9.89619 -9.89215 -9.89089 -9.88907 -9.88601 -9.88462 -9.88382 -1.00349 -0.92596 -0.74407 -0.73631 -0.73003 -0.71830 -0.70249 -0.68633 -0.66744 -0.65117 -0.63147 -0.60889 -0.57575 -0.55786 -0.53206 -0.51577 -0.50896 -0.50043 -0.49547 -0.48871 -0.48595 -0.44187 -0.43554 -0.42486 -0.42242 -0.41640 -0.40812 -0.40169 -0.39305 -0.38951 -0.38218 -0.37468 -0.37400 -0.36409 -0.35820 -0.34879 -0.34317 -0.33544 -0.32921 -0.32714 -0.32263 -0.31672 -0.31036 -0.30514 -0.30222 -0.29964 -0.29609 -0.29348 -0.29301 -0.29062 -0.28004 -0.27835 -0.27432 -0.27210 -0.26265 -0.25435 -0.22427 -0.21971 -0.16399 -0.07901 -0.04180 -0.01388 0.03200 0.04520 0.04673 0.08327 0.08851 0.09343 0.09678 0.09984 0.10155 0.10698 0.11076 0.11611 0.11677 0.12460 0.12907 0.13757 0.14155 0.14299 0.14943 0.15110 0.15653 0.15763 0.16432 0.16761 0.16828 0.16946 0.17272 0.17484 0.17680 0.18263 0.18522 0.19083 0.19306 0.19665 0.19899 0.20247 0.20434 0.21153 0.21761 0.22726 0.23089 0.23451 0.24045 0.24670 0.24897 0.25397 0.25612 0.26078 0.27050 0.27367 0.27810 0.28005 0.29012 0.29177 0.29413 0.29586 0.29985 0.30677 0.30881 0.31319 0.31351 0.31851 0.32113 0.32389 0.33776 0.34018 0.34409 0.34579 0.35602 0.36464 0.36542 0.37584 0.37996 0.38428 0.39127 0.39610 0.40428 0.40692 0.41567 0.42212 0.42802 0.43432 0.44133 0.44524 0.44697 0.45278 0.45692 0.46654 0.47013 0.48118 0.48432 0.48862 0.50069 0.50918 0.51362 0.52610 0.53099 0.53523 0.54020 0.55662 0.56599 0.58003 0.58690 0.61331 0.64041 0.65660 0.67347 0.68325 0.68835 0.71262 0.72728 0.78583 0.81002 0.82307 0.83664 0.83932 0.84795 0.85294 0.85801 0.87225 0.88146 0.88987 0.90451 0.91122 0.93487 0.95082 0.96038 0.96648 0.97349 0.98633 0.98709 0.99339 1.01113 1.01501 1.03016 1.03417 1.04439 1.06294 1.07551 1.07974 1.08880 1.09856 1.11738 1.11896 1.12856 1.16114 1.16821 1.17139 1.19883 1.20807 1.22018 1.25105 1.25563 1.27991 1.30313 1.31709 1.33216 1.35419 1.37059 1.37247 1.38005 1.38508 1.41772 1.52538 1.64140 1.71197 22.34187 22.40436 22.44227 22.47453 22.50304 22.51221 22.52895 22.56573 22.57842 22.61224 22.64217 22.65206 22.67097 22.68247 22.69076 22.69758 22.74196 22.76442 22.77416 41.50186 41.54179 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 46 47 48 49 50 51 O O 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 H H H H H H H H H H H -0.267727 -0.239152 -0.370074 -0.366582 -0.369782 -0.391980 -0.377581 -0.485285 -0.502353 -0.173629 0.233156 -0.232438 -0.223532 -0.506188 -0.226995 -0.224737 -0.219195 -0.448149 -0.161014 -0.228533 -0.667918 0.190120 0.193294 0.214119 0.186617 0.191170 0.191775 0.196331 0.203017 0.225580 0.207654 0.204144 0.209654 0.241988 0.247163 0.218551 0.224920 0.220555 0.232549 0.239887 0.241203 0.220469 0.220109 0.209095 0.206920 0.219878 0.215952 0.224120 0.224364 0.216642 0.211847 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 O O C C C C C C C C C C C C C C C C C C C -0.267727 -0.239152 0.013340 0.034154 0.013163 0.007368 0.055653 -0.071488 -0.013202 0.044922 0.233156 -0.007518 -0.002976 0.207450 -0.006526 -0.004628 0.000684 -0.032133 0.054938 -0.004413 -0.015065 0.00000 -1.57589240e-01 -3.41344436e-01 -4.86617831e-01 4.35735785e+02 1.40725106e+02 2.72273936e+02 2.19182064e+01 1.73872719e+01 1.71995357e+02 -3.1871 -1.9480 -0.0002 0.0012 0.0014 6.3878 12.6406 13.8324 23.6005 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3416 12.9427 23.4480 31.0733 33.5605 38.8158 50.1818 59.1632 68.4925 85.6551 107.8022 108.6307 114.3827 123.4454 132.7536 138.6425 147.3768 184.0909 191.6567 202.8137 215.2308 227.3306 239.2680 250.7929 259.8316 299.3460 307.0809 342.9744 368.2637 403.7948 410.0258 426.7560 463.3360 464.9371 508.2620 560.0688 566.1967 574.6370 663.7610 722.7050 733.6912 769.1645 773.6945 794.4632 819.5622 830.0181 853.5204 859.4875 883.7104 901.5728 905.5480 910.5939 936.3112 944.6054 949.7419 982.0856 984.8264 1004.7748 1013.6610 1016.0112 1026.4130 1048.9683 1061.6153 1081.5778 1089.2553 1093.9027 1105.1637 1112.8352 1114.1327 1125.3727 1142.3932 1147.8727 1148.3438 1175.1079 1183.4936 1192.5664 1209.4267 1215.8905 1230.4278 1237.2799 1253.0256 1260.0916 1273.0155 1279.0364 1281.0896 1283.3794 1285.7369 1290.5840 1292.8752 1293.5373 1299.6031 1306.5349 1317.9897 1328.0504 1348.4588 1359.1455 1364.7746 1366.1018 1386.5308 1422.0275 1441.1738 1452.9948 1454.3999 1461.0050 1461.9245 1463.1116 1464.9716 1466.6680 1474.8128 1477.6324 1483.9999 1486.5520 1578.4568 1616.5720 1640.6711 1647.0383 1657.6978 2947.2325 2951.2345 2955.1034 2956.8755 2960.2776 2967.6287 2978.3687 2978.4618 2988.1661 2991.3421 3001.3091 3003.0466 3013.3509 3022.0728 3024.4133 3037.7816 3043.6447 3065.2435 3066.0034 3068.0600 3073.0554 3073.9691 3074.1005 3076.3281 3080.8822 3084.9068 3087.5544 3093.1489 3104.1082 3147.1095 5.1259 7.7678 3.2241 3.1853 3.9471 2.1701 3.3437 2.5570 2.4668 2.6647 1.1469 2.4829 2.2323 3.1256 2.1513 2.4403 2.9101 3.1481 1.9606 3.0892 2.2290 2.3893 2.2203 3.4410 2.8103 3.3873 2.2445 2.5280 3.1446 2.8477 3.3201 3.4104 3.4545 2.8886 2.7897 2.9971 2.9182 3.1970 4.6471 1.0731 1.1435 1.2589 1.2554 1.4257 1.5497 5.1571 1.5080 1.8239 2.0267 1.7683 2.1555 1.1824 1.8739 1.1204 3.8982 1.7166 1.3443 1.9190 1.5084 1.3854 2.8572 2.8525 1.7707 3.4004 2.2879 2.1839 1.8154 1.2800 1.9889 2.1641 2.3789 1.4728 1.7669 1.4657 2.3296 1.8749 1.4104 1.4219 1.3033 1.2521 1.2479 1.2478 1.2899 1.7494 1.2356 1.2720 1.2595 1.1675 1.1092 1.3094 1.2937 1.2916 1.4012 1.3884 1.5005 1.6446 1.6789 1.6106 1.2058 1.1884 1.0828 1.0502 1.0986 1.0764 1.0790 1.0639 1.0521 1.0850 1.0428 1.0967 1.0620 1.1000 5.6802 4.9311 5.9648 9.0918 5.8468 1.0616 1.0587 1.0597 1.0632 1.0609 1.0602 1.0645 1.0356 1.0911 1.0660 1.0980 1.0296 1.0997 1.0997 1.0957 1.1001 1.1007 1.1003 1.0924 1.0931 1.0917 1.0919 1.0926 1.0945 1.0908 1.0999 1.0881 1.0855 1.1045 1.1047 0.0003 0.0008 0.0010 0.0018 0.0026 0.0019 0.0050 0.0053 0.0068 0.0115 0.0079 0.0173 0.0172 0.0281 0.0223 0.0276 0.0372 0.0629 0.0424 0.0749 0.0608 0.0728 0.0749 0.1275 0.1118 0.1788 0.1247 0.1752 0.2513 0.2736 0.3289 0.3659 0.4369 0.3679 0.4246 0.5539 0.5512 0.6220 1.2063 0.3302 0.3627 0.4388 0.4428 0.5302 0.6133 2.0933 0.6473 0.7939 0.9325 0.8469 1.0414 0.5777 0.9679 0.5890 2.0717 0.9755 0.7682 1.1415 0.9131 0.8426 1.7735 1.8493 1.1758 2.3437 1.5993 1.5397 1.3064 0.9339 1.4546 1.6148 1.8292 1.1433 1.3728 1.1925 1.9225 1.5711 1.2155 1.2385 1.1625 1.1293 1.1544 1.1674 1.2316 1.6862 1.1948 1.2344 1.2267 1.1457 1.0924 1.2909 1.2874 1.2991 1.4341 1.4428 1.6076 1.7899 1.8424 1.7709 1.3657 1.4159 1.3251 1.3063 1.3691 1.3537 1.3587 1.3419 1.3304 1.3752 1.3364 1.4109 1.3780 1.4322 8.3383 7.5924 9.4600 14.5314 9.4663 5.4329 5.4331 5.4524 5.4767 5.4777 5.5012 5.5634 5.4129 5.7404 5.6199 5.8274 5.4708 5.8833 5.9174 5.9052 5.9816 6.0076 6.0909 6.0502 6.0622 6.0743 6.0788 6.0834 6.1031 6.1005 6.1672 6.1116 6.1192 6.2701 6.4464 0.0303 1.7220 0.0594 0.1086 0.6004 0.0660 0.2864 0.6452 0.0016 0.3119 0.2055 0.0053 0.1307 0.2919 0.6666 0.2021 0.2924 9.3197 0.7928 1.0193 1.0712 0.5804 2.0772 1.9307 3.2323 14.3154 2.3402 1.3681 0.6879 0.1122 2.2039 0.8006 1.0366 4.6660 3.6712 1.3357 4.9939 0.1708 5.8767 15.1471 0.0666 9.8431 12.2991 3.2883 5.6041 11.5458 4.2014 1.3814 4.4881 16.7534 0.5448 0.0038 4.8616 8.1184 10.5769 8.7578 7.9003 6.3512 93.4552 128.8717 34.0064 7.3352 4.5867 22.3853 0.0288 5.1190 53.4098 2.6671 10.4523 12.7339 171.8078 6.1312 19.0039 11.9370 1.6005 0.6290 12.6020 2.3802 15.7598 24.9128 6.3057 0.1143 14.2684 0.0672 2.6645 14.9710 0.7141 0.5672 7.0183 1.7127 0.9462 0.8979 20.8515 5.0669 24.1825 7.2093 7.3365 1.7651 7.0220 22.1268 19.6564 13.8460 20.9214 0.5342 12.4589 0.1559 10.6665 4.2053 10.6859 0.5709 9.4637 23.1058 2.8403 0.0543 0.0417 163.0519 21.1803 30.9339 0.8709 13.4738 49.0930 8.8944 155.5862 6.9772 70.6722 3.7274 40.3738 11.7192 36.3677 17.5544 5.2967 8.6587 39.1410 95.6196 55.7190 32.0098 4.5951 2.1602 0.3971 27.5792 37.2245 40.3085 48.2105 2.3841 160.4914 29.1023 17.2986 8 8 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 1 1 1 1 1 1 1 1 1 1 1 0.17 0.08 -0.01 0.10 0.06 0.01 0.02 -0.06 0.01 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