Gaussian 09 GINC-KIMIK2070 CBGUSER 000213069 EM64L-G09RevD.01 17-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 296.1928999999998 0 1 AuxInfo=1/0/N:15,13,14,9,12,23,21,22,19,20,8,11,10,18,17,16,7,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,20.1,21.1/rA:49OOO1O1NNCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s12;s14;s1s3s5;s2s4s6;s5;s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s5;s6;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10426.inp" -scrdir="/scratch/" chk=000213069.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 000213069 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 19 19 20 20 21 21 22 22 23 10 16 11 17 16 17 16 18 42 17 43 44 8 9 10 11 12 24 25 13 26 27 28 29 30 31 14 32 33 34 35 36 15 37 38 39 40 41 19 20 21 45 22 46 23 47 23 48 49 1.4645 1.3865 1.4636 1.3834 1.2116 1.2133 1.3985 1.4325 1.0245 1.3916 1.0092 1.0107 1.5464 1.5481 1.5479 1.5483 1.5334 1.1088 1.1088 1.5245 1.1091 1.1098 1.1067 1.1046 1.1061 1.1047 1.5357 1.1114 1.1068 1.0963 1.0955 1.1016 1.5271 1.1079 1.1072 1.0956 1.0954 1.097 1.4101 1.4048 1.3955 1.0866 1.3956 1.0948 1.3987 1.09 1.3987 1.0905 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 16 16 18 17 17 43 8 8 8 9 9 10 7 7 7 12 12 24 7 7 7 13 13 26 1 1 1 7 7 28 2 2 2 7 7 30 8 8 8 14 14 32 9 9 9 34 34 35 12 12 12 15 15 37 14 14 14 39 39 40 1 1 3 2 2 4 5 5 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 16 17 18 42 42 43 44 44 9 10 11 10 11 11 12 24 25 24 25 25 13 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 3 5 5 4 6 6 19 20 20 21 45 45 22 46 46 23 47 47 23 48 48 22 49 49 116.6788 116.7608 124.7555 117.5688 117.6262 119.9161 118.1611 116.3171 112.5239 111.2105 106.9992 107.0555 110.969 108.0316 114.1396 109.0222 109.0495 109.1934 109.1708 105.9447 114.153 109.1688 108.9897 109.1333 109.1106 105.9656 108.6705 102.0682 110.1122 111.8196 112.8229 110.7934 108.9062 101.9249 110.0275 111.8394 112.691 110.9009 111.1437 110.2288 110.3305 109.3999 109.689 105.9119 110.8637 112.1372 111.8865 107.3446 106.6779 107.6535 111.4639 109.8634 110.0697 109.5581 109.7455 105.9917 111.6987 111.2299 111.407 107.5299 107.3349 107.4163 124.0143 106.5646 129.4171 124.6753 108.5856 126.7259 117.0601 122.1746 120.7644 119.0503 121.0618 119.8879 119.0612 120.6702 120.2686 120.6294 119.4819 119.8888 120.7339 119.3514 119.9147 119.7608 120.1112 120.128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 10 10 17 17 17 11 11 18 18 42 42 16 16 42 42 43 43 44 44 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 32 32 32 33 33 33 12 12 12 37 37 37 38 38 38 5 5 20 20 5 5 19 19 18 18 45 45 18 18 46 46 19 19 47 47 20 20 48 48 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 16 16 11 11 11 17 17 16 16 16 16 18 18 18 18 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 28 29 3 5 7 30 31 4 6 1 3 1 3 19 20 19 20 2 4 2 4 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 14 32 33 14 32 33 14 32 33 34 35 36 34 35 36 34 35 36 15 37 38 15 37 38 15 37 38 39 40 41 39 40 41 39 40 41 21 45 21 45 22 46 22 46 23 47 23 47 23 48 23 48 22 49 22 49 21 49 21 49 111.8009 -129.941 -12.238 4.4543 -176.2139 108.6303 -133.0608 -15.346 7.9122 -170.8439 -177.8588 1.4243 -0.4862 178.7969 178.2124 -2.1236 0.8412 -179.4949 -11.3286 169.9477 -163.9756 17.3007 57.0916 179.4746 -65.2826 -63.0097 59.3733 174.6161 179.2252 -58.3918 56.851 57.5128 -64.9115 179.7735 179.9868 57.5624 -57.7525 -62.3471 175.2286 59.9137 -55.7157 -167.617 66.6956 -179.0051 69.0937 -56.5937 61.4222 -50.4791 -176.1665 179.1295 67.2557 -58.4875 -57.7677 -169.6415 64.6154 59.3024 -52.5714 -178.3146 -177.4782 61.0513 -55.5723 60.2325 -61.238 -177.8615 -55.1704 -176.6409 66.7355 -177.941 -57.9755 63.1056 -55.4973 64.4683 -174.4507 59.8645 179.83 -59.0889 -179.2811 -57.6458 58.7042 -57.3272 64.3081 -179.3419 58.4405 -179.9242 -63.5742 -60.5238 179.3201 59.5055 177.664 57.5079 -62.3067 61.6781 -58.4781 -178.2927 179.6066 -0.3985 -0.0624 179.9325 -179.6112 0.4119 0.0405 -179.9364 0.0413 -179.9799 -179.9537 0.0251 0.0028 -179.9931 179.9798 -0.0161 0.001 179.9833 -179.9777 0.0046 -0.0235 179.9942 179.9723 -0.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 294 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15213 LenP2D= 46665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.34D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00275 0.00293 0.00308 0.00336 0.00406 0.00414 0.00432 0.00734 0.01059 0.01256 0.01321 0.01477 0.01695 0.01754 0.01775 0.01940 0.02003 0.02009 0.02053 0.02084 0.02106 0.02109 0.02118 0.02128 0.02131 0.03244 0.03416 0.03499 0.03593 0.04449 0.04579 0.04701 0.04736 0.04814 0.04820 0.04969 0.05314 0.05351 0.05491 0.05522 0.05565 0.05639 0.05677 0.06384 0.07219 0.07616 0.08215 0.08366 0.08866 0.08946 0.11530 0.11587 0.12091 0.12222 0.12629 0.12641 0.13742 0.13836 0.14898 0.15476 0.15867 0.15982 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16017 0.16033 0.16052 0.17845 0.21837 0.21933 0.21964 0.21996 0.22020 0.22078 0.22288 0.22816 0.23105 0.23708 0.24945 0.25002 0.25019 0.25075 0.26965 0.27204 0.27663 0.27894 0.28899 0.28943 0.29609 0.29677 0.29784 0.30832 0.32508 0.32635 0.32689 0.32721 0.32764 0.32831 0.32869 0.32907 0.32964 0.33034 0.33135 0.33181 0.33406 0.33959 0.34046 0.34134 0.34186 0.34201 0.34277 0.34751 0.34806 0.34829 0.35142 0.35245 0.36901 0.39958 0.41067 0.41470 0.43393 0.43740 0.44675 0.45324 0.45823 0.45929 0.46043 0.46190 0.46715 0.48161 0.48571 0.49899 0.81170 0.98737 RFO step: Lambda=-9.24452150D-08. 1 2 3 0.00172716 0.00000150 0.00000000 0.00000089 0.00000004 0.00000004 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 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 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 2.81302 2.66362 2.81063 2.66146 2.37505 2.37512 2.61657 2.68847 1.93211 2.60446 1.92180 1.91956 2.94963 2.95321 2.93048 2.92932 2.92269 2.09723 2.09643 2.91979 2.09425 2.09513 2.08394 2.08581 2.08429 2.08575 2.92291 2.09228 2.09481 2.08948 2.08820 2.08634 2.91706 2.09608 2.09739 2.09133 2.08942 2.09017 2.68541 2.68354 2.66343 2.07447 2.66770 2.06322 2.67312 2.07042 2.67149 2.07091 2.06929 2.04214 2.03883 2.23410 2.00146 2.04759 2.10271 2.07040 2.10977 1.96570 1.94205 1.85891 1.85225 1.93923 1.90629 2.03164 1.89255 1.89336 1.89580 1.89501 1.84687 2.02196 1.89221 1.88922 1.90195 1.90058 1.85042 1.94186 1.83465 1.89245 1.92090 1.94676 1.92391 1.93965 1.83719 1.89430 1.92194 1.94424 1.92350 1.95168 1.92370 1.92192 1.89534 1.89922 1.86984 1.91680 1.95112 1.95096 1.87360 1.87269 1.89539 1.96800 1.90294 1.90940 1.91029 1.91344 1.85641 1.93792 1.94598 1.93415 1.88136 1.87929 1.88251 2.18033 1.87502 2.22782 2.18623 1.90248 2.19447 2.04618 2.14613 2.09088 2.09818 2.09235 2.09265 2.08067 2.08876 2.11376 2.10012 2.08474 2.09833 2.11668 2.07489 2.09162 2.07985 2.10055 2.10279 2.01829 -2.18619 -0.12882 -0.00071 3.13707 2.02503 -2.17786 -0.11874 -0.00412 3.13416 3.13736 -0.00817 -0.01354 3.12411 3.14022 -0.00364 0.00815 -3.13571 -0.01879 3.11947 -3.13389 0.00437 0.94245 3.08522 -1.19993 -1.13491 1.00786 3.00591 3.07242 -1.06800 0.93004 0.95710 -1.18663 3.09666 3.08607 0.94234 -1.05755 -1.12682 3.01264 1.01275 -1.03817 -3.06456 1.07747 3.10103 1.07464 -1.06651 1.00912 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0.00009 0.00010 0.00015 0.00014 0.00009 0.00014 0.00013 0.00007 0.00012 0.00011 -0.00004 -0.00002 0.00004 -0.00007 -0.00004 0.00001 -0.00005 -0.00002 0.00003 -0.00005 -0.00004 -0.00003 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00010 -0.00003 0.00000 -0.00017 -0.00010 -0.00006 -0.00011 -0.00004 -0.00001 0.00022 0.00025 0.00027 0.00017 0.00020 0.00022 0.00019 0.00022 0.00023 -0.00024 -0.00018 -0.00010 -0.00024 -0.00018 -0.00009 -0.00032 -0.00026 -0.00017 -0.00014 -0.00015 -0.00017 -0.00014 -0.00015 -0.00017 -0.00018 -0.00019 -0.00021 0.00002 0.00002 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00005 0.00001 -0.00004 -0.00004 0.00000 -0.00005 0.00004 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00013 0.00009 0.00001 0.00000 -0.00003 0.00001 -0.00005 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0.00084 0.00038 0.00308 0.00298 0.00300 -0.00150 0.00020 -0.00003 -0.00049 0.00040 -0.00007 0.00063 0.00069 0.00019 0.00026 -0.00183 -0.00012 -0.00092 0.00079 0.00060 0.00054 0.00051 0.00058 0.00052 0.00049 0.00060 0.00054 0.00051 0.00195 0.00189 0.00175 0.00197 0.00191 0.00178 0.00189 0.00182 0.00169 -0.00044 -0.00029 -0.00035 -0.00055 -0.00041 -0.00046 -0.00043 -0.00028 -0.00033 -0.00095 -0.00091 -0.00091 -0.00083 -0.00079 -0.00080 -0.00093 -0.00089 -0.00090 -0.00038 -0.00045 -0.00041 -0.00033 -0.00039 -0.00036 -0.00031 -0.00038 -0.00034 0.00062 0.00058 0.00029 0.00065 0.00061 0.00032 0.00082 0.00078 0.00049 0.00018 0.00025 0.00025 0.00023 0.00030 0.00030 0.00019 0.00026 0.00026 0.00001 0.00001 -0.00002 -0.00008 -0.00008 -0.00010 -0.00008 -0.00008 -0.00010 0.00003 0.00004 -0.00003 -0.00002 -0.00002 -0.00007 0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00005 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-0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00004 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 2.81303 2.66363 2.81068 2.66145 2.37497 2.37504 2.61657 2.68847 1.93214 2.60444 1.92177 1.91952 2.94961 2.95319 2.93060 2.92941 2.92272 2.09722 2.09641 2.91981 2.09421 2.09510 2.08393 2.08575 2.08430 2.08571 2.92287 2.09227 2.09479 2.08940 2.08819 2.08630 2.91705 2.09606 2.09737 2.09127 2.08937 2.09011 2.68538 2.68350 2.66336 2.07443 2.66763 2.06323 2.67305 2.07038 2.67139 2.07089 2.06925 2.04224 2.03900 2.23404 2.00146 2.04765 2.10265 2.07049 2.10972 1.96575 1.94202 1.85899 1.85226 1.93914 1.90627 2.03162 1.89256 1.89338 1.89579 1.89505 1.84683 2.02189 1.89224 1.88918 1.90199 1.90055 1.85049 1.94189 1.83454 1.89249 1.92084 1.94684 1.92393 1.93958 1.83715 1.89439 1.92191 1.94433 1.92345 1.95172 1.92372 1.92193 1.89534 1.89921 1.86979 1.91692 1.95118 1.95091 1.87352 1.87280 1.89522 1.96801 1.90298 1.90935 1.91031 1.91343 1.85640 1.93792 1.94601 1.93415 1.88134 1.87927 1.88252 2.18033 1.87501 2.22784 2.18626 1.90247 2.19446 2.04622 2.14612 2.09085 2.09818 2.09235 2.09265 2.08068 2.08878 2.11372 2.10012 2.08474 2.09832 2.11668 2.07488 2.09162 2.07985 2.10055 2.10278 2.01838 -2.18623 -0.12887 -0.00002 3.13737 2.02755 -2.17543 -0.11635 -0.00535 3.13473 3.13744 -0.00850 -0.01320 3.12404 3.14067 -0.00313 0.00834 -3.13546 -0.02038 3.11969 -3.13482 0.00525 0.94315 3.08591 -1.19927 -1.13423 1.00852 3.00653 3.07308 -1.06734 0.93066 0.95900 -1.18476 3.09845 3.08797 0.94421 -1.05576 -1.12498 3.01445 1.01448 -1.03866 -3.06489 1.07710 3.10049 1.07426 -1.06693 1.00869 -1.01755 3.12444 3.08982 1.06110 -1.07851 -1.04669 -3.07540 1.06818 0.99074 -1.03797 3.10560 3.10560 0.99545 -1.06377 0.96453 -1.14562 3.07835 -1.03604 3.13700 1.07778 -3.12585 -1.04809 1.08066 -0.98722 1.09053 -3.06391 1.02390 3.10165 -1.05278 3.12810 -1.02952 0.99401 -1.02854 1.09702 3.12055 1.00116 3.12673 -1.13292 -1.04864 3.13628 1.03909 3.11313 1.01487 -1.08232 1.08315 -1.01511 -3.11230 3.13882 -0.00304 -0.00064 3.14068 -3.13839 0.00472 0.00095 -3.13914 -0.00019 3.14155 -3.14151 0.00022 -0.00043 3.14146 3.13963 -0.00167 0.00070 -3.14116 -3.14103 0.00030 -0.00039 3.14147 3.14090 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.008354 0.001727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.215013e-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 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 19 19 20 20 21 21 22 22 23 10 16 11 17 16 17 16 18 42 17 43 44 8 9 10 11 12 24 25 13 26 27 28 29 30 31 14 32 33 34 35 36 15 37 38 39 40 41 19 20 21 45 22 46 23 47 23 48 49 1.4886 1.4095 1.4873 1.4084 1.2568 1.2569 1.3846 1.4227 1.0224 1.3782 1.017 1.0158 1.5609 1.5628 1.5507 1.5501 1.5466 1.1098 1.1094 1.5451 1.1082 1.1087 1.1028 1.1038 1.103 1.1037 1.5467 1.1072 1.1085 1.1057 1.105 1.104 1.5436 1.1092 1.1099 1.1067 1.1057 1.1061 1.4211 1.4201 1.4094 1.0978 1.4117 1.0918 1.4146 1.0956 1.4137 1.0959 1.095 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 16 16 18 17 17 43 8 8 8 9 9 10 7 7 7 12 12 24 7 7 7 13 13 26 1 1 1 7 7 28 2 2 2 7 7 30 8 8 8 14 14 32 9 9 9 34 34 35 12 12 12 15 15 37 14 14 14 39 39 40 1 1 3 2 2 4 5 5 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 16 17 18 42 42 43 44 44 9 10 11 10 11 11 12 24 25 24 25 25 13 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 3 5 5 4 6 6 19 20 20 21 45 45 22 46 46 23 47 47 23 48 48 22 49 49 117.0061 116.8163 128.0044 114.6751 117.3185 120.4763 118.6254 120.8806 112.6262 111.2712 106.5078 106.1259 111.1099 109.2221 116.4042 108.4354 108.4815 108.6214 108.5763 105.8179 115.8495 108.4154 108.2445 108.9738 108.8952 106.0215 111.2605 105.1177 108.4294 110.0594 111.5412 110.2317 111.1336 105.2631 108.5355 110.1191 111.3967 110.2087 111.8233 110.2199 110.1179 108.5952 108.8175 107.1341 109.8245 111.7912 111.7817 107.3491 107.2971 108.5978 112.758 109.0302 109.4007 109.4518 109.6319 106.3642 111.0345 111.4967 110.8186 107.7938 107.6753 107.8601 124.9238 107.4308 127.645 125.2617 109.0041 125.7339 117.2375 122.964 119.7983 120.2169 119.8831 119.9001 119.2136 119.6769 121.1094 120.3279 119.4468 120.2253 121.2768 118.8823 119.8409 119.1665 120.3525 120.481 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 10 10 17 17 17 11 11 18 18 42 42 16 16 42 42 43 43 44 44 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 32 32 32 33 33 33 12 12 12 37 37 37 38 38 38 5 5 20 20 5 5 19 19 18 18 45 45 18 18 46 46 19 19 47 47 20 20 48 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 10 16 16 11 11 11 17 17 16 16 16 16 18 18 18 18 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 28 29 3 5 7 30 31 4 6 1 3 1 3 19 20 19 20 2 4 2 4 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 14 32 33 14 32 33 14 32 33 34 35 36 34 35 36 34 35 36 15 37 38 15 37 38 15 37 38 39 40 41 39 40 41 39 40 41 21 45 21 45 22 46 22 46 23 47 23 47 23 48 23 48 22 49 22 49 21 49 21 115.6395 -125.2596 -7.3809 -0.0409 179.741 116.0256 -124.7824 -6.8031 -0.2361 179.5739 179.7576 -0.4683 -0.7759 178.9982 179.9214 -0.2083 0.467 -179.6627 -1.0766 178.7324 -179.5588 0.2502 53.9982 176.7699 -68.7507 -65.0253 57.7464 172.2258 176.0365 -61.1917 53.2876 54.8375 -67.9889 177.4258 176.8185 53.9921 -60.5932 -64.5619 172.6117 58.0263 -59.4828 -175.5863 61.7345 177.6762 61.5726 -61.1066 57.818 -58.2855 179.0353 177.0935 60.8506 -61.7418 -59.9134 -176.1563 61.2513 56.825 -59.4179 177.9897 177.947 57.0465 -60.9408 55.2723 -65.6282 176.3845 -59.3535 179.746 61.7587 -179.1195 -60.0743 61.9063 -56.5877 62.4576 -175.5618 58.6365 177.6817 -60.3377 179.2243 -58.993 56.9476 -58.9363 62.8463 178.787 57.3616 179.1443 -64.9151 -60.0846 179.6941 59.5351 178.3713 58.15 -62.0089 62.062 -58.1593 -178.3183 179.839 -0.1763 -0.0356 179.9491 -179.8148 0.2742 0.0523 -179.8587 -0.0111 179.998 -179.9957 0.0134 -0.0233 179.9925 179.8864 -0.0978 0.04 -179.975 -179.9691 0.0159 -0.0229 179.9922 179.9612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1928999999998 AuxInfo=1/0/N:15,13,14,9,12,23,21,22,19,20,8,11,10,18,17,16,7,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,20.1,21.1/rA:49OOO1O1NNCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s12;s14;s1s3s5;s2s4s6;s5;s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s5;s6;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.445630 0.000000 2.295666 5.494079 0.000000 5.508545 2.301260 7.383814 0.000000 2.232463 5.495851 2.361273 7.493119 0.000000 5.493686 2.253319 7.420462 2.329774 7.582736 0.000000 2.447875 2.451147 3.754933 3.746477 4.432308 4.391402 0.000000 2.895985 3.784602 3.593232 4.745168 4.225912 5.811138 1.546403 0.000000 3.784975 2.917285 4.726997 3.550269 5.838133 4.150517 1.548066 2.573316 0.000000 1.464478 2.874280 2.740258 4.778477 3.602328 4.711235 1.547910 2.553320 2.489613 0.000000 2.892814 1.463612 4.809587 2.754633 4.778421 3.609862 1.548349 2.487726 2.551362 2.505428 0.000000 3.576374 5.029592 3.253545 5.989210 4.585089 6.910513 2.584974 1.533379 3.079318 3.111224 3.897527 0.000000 5.020519 3.593741 5.982463 3.218223 6.956400 4.520339 2.579104 3.079251 1.524464 3.890597 3.096641 3.636165 0.000000 4.678940 6.302352 4.063838 7.074959 5.116475 8.254257 3.934302 2.531516 4.479821 4.523180 5.013599 1.535734 4.708670 0.000000 5.710385 7.555447 4.527989 8.358240 5.964433 9.410965 5.115454 3.891005 5.421378 5.476521 6.365060 2.531187 5.692623 1.527121 0.000000 1.386540 4.814836 1.211628 6.805270 1.398485 6.849852 3.421173 3.369083 4.676066 2.427052 4.128058 3.554207 5.901304 4.384571 5.176324 0.000000 4.804090 1.383410 6.764422 1.213301 6.863786 1.391571 3.395056 4.666773 3.330470 4.074354 2.424740 5.885666 3.531557 7.125550 8.370656 6.156813 0.000000 3.618215 6.926750 2.994249 8.894520 1.432460 9.010660 5.732683 5.316799 7.095929 4.903974 6.161233 5.413553 8.189309 5.645145 6.252737 2.508334 8.292029 0.000000 4.628646 7.688672 4.382055 9.622968 2.424456 9.756747 6.769029 6.340511 8.215612 6.025743 6.947399 6.606717 9.240986 6.719593 7.398288 3.744965 9.037815 1.410063 0.000000 4.321105 7.749196 2.877223 9.687410 2.483695 9.806179 6.235621 5.708038 7.435843 5.358624 6.949510 5.415311 8.552094 5.515013 5.776208 2.978372 9.099061 1.404848 2.447120 0.000000 5.936665 9.070997 5.346379 10.990864 3.705613 11.142122 8.042495 7.504607 9.457080 7.288009 8.297622 7.604180 10.471873 7.535614 8.023971 4.920766 10.421848 2.417951 1.395453 2.806285 0.000000 5.702360 9.121534 4.216188 11.046572 3.743430 11.184729 7.603863 6.984347 8.795726 6.752784 8.299151 6.607401 9.876108 6.496987 6.576557 4.371711 10.474222 2.413689 2.804012 1.395573 2.419743 0.000000 6.392362 9.716842 5.286803 11.645457 4.224398 11.798597 8.413030 7.791018 9.720658 7.606163 8.901714 7.611223 10.763765 7.443820 7.664814 5.179262 11.078359 2.792919 2.427455 2.428850 1.398711 1.398746 0.000000 2.521218 4.041862 3.328566 5.238490 3.396433 6.232710 2.176819 1.108803 3.520738 2.780315 2.690011 2.167629 4.093874 2.769556 4.180158 2.844574 5.086424 4.452686 5.361465 4.999017 6.536094 6.245342 6.922791 0.000000 3.876133 4.042529 4.680615 4.454823 5.144501 5.933023 2.177168 1.108795 2.854208 3.504994 2.677298 2.167330 2.773041 2.728463 4.160319 4.420674 4.662551 6.202743 7.118952 6.635451 8.265559 7.857588 8.599068 1.770408 0.000000 4.040825 3.896682 4.423538 4.633149 5.948482 5.055475 2.180395 2.853418 1.109093 2.687635 3.505624 2.768260 2.159268 4.195482 4.857981 4.659086 4.377282 7.086263 8.317146 7.216419 9.476948 8.538256 9.581502 3.842343 3.291365 0.000000 4.049698 2.548095 5.202953 3.261577 6.240560 3.299805 2.178580 3.521002 1.109785 2.686740 2.781758 4.093981 2.159490 5.544588 6.448131 5.087215 2.789904 7.558924 8.650392 7.961863 9.932036 9.345107 10.247950 4.339168 3.843928 1.771674 0.000000 2.011780 2.456334 3.533408 4.548422 4.163224 3.977065 2.212313 3.517316 2.825740 1.106722 2.691568 4.173166 4.246228 5.612769 6.551712 3.130955 3.625296 5.500698 6.529810 6.047746 7.825270 7.431931 8.223582 3.734530 4.349848 3.158638 2.564118 0.000000 2.115951 3.867591 2.276151 5.621780 3.853380 5.503908 2.223173 2.895516 2.733962 1.104573 3.496499 2.871170 4.183025 4.304338 4.977538 2.486840 4.956690 4.962721 6.229729 5.124022 7.379447 6.483618 7.494846 3.246532 3.912995 2.460290 3.010723 1.820125 0.000000 2.494803 2.008612 4.605243 3.560960 4.061057 4.207970 2.212446 2.807910 3.518907 2.707790 1.106057 4.245321 4.153086 5.216200 6.608865 3.702299 3.143542 5.435382 6.072819 6.381884 7.440862 7.692121 8.159679 2.548307 3.123060 4.355707 3.746957 2.905906 3.765562 0.000000 3.893012 2.114246 5.672565 2.298230 5.612534 3.858078 2.222043 2.745645 2.873763 3.496379 1.104720 4.195377 2.834561 5.115542 6.528602 5.031256 2.491153 6.939687 7.663206 7.725525 8.987061 9.039519 9.609815 3.039780 2.463448 3.894894 3.223620 3.745336 4.393498 1.820876 0.000000 3.137257 5.226206 2.263804 6.534084 3.981062 7.116682 2.856102 2.182903 3.452964 2.781797 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2.549794 0.000000 6.747473 8.579164 5.586812 9.369452 6.941268 10.662609 6.140149 4.760387 6.540471 6.567341 7.247548 3.537705 6.632737 2.203683 1.105673 6.232937 9.471651 7.174837 8.251727 6.700042 8.833395 7.413508 8.459104 4.878297 4.904739 6.092915 7.608861 7.631593 6.070271 7.310624 7.315464 3.809271 3.807091 7.200326 5.727460 7.350475 2.527977 2.531161 1.787492 0.000000 5.704597 7.859746 4.194944 8.979961 5.958519 9.926471 5.374965 4.272691 5.740366 5.448948 6.693259 2.834543 6.196622 2.195417 1.106069 5.071001 8.870729 6.234352 7.482480 5.645768 8.125922 6.485214 7.691599 4.445074 4.788084 5.106812 6.709156 6.464903 4.747780 6.795729 6.999685 2.604736 3.143810 6.720336 5.505383 7.042757 2.542829 3.107529 1.786462 1.787748 0.000000 2.272099 5.070864 3.217777 7.182123 1.022427 7.022597 4.569432 4.629672 6.029778 3.760514 4.572852 5.356282 7.187563 5.920382 7.005909 2.035820 6.428632 2.098687 2.566990 3.392542 3.972991 4.541081 4.786335 3.766464 5.437934 6.284566 6.279198 4.186907 4.230622 3.722767 5.471393 4.939691 6.317552 8.137439 7.290534 7.304174 5.237362 6.538913 7.792599 7.590996 6.726149 0.000000 5.211946 2.396339 7.310003 3.240938 7.136963 1.016973 4.696892 6.158316 4.733552 4.697302 3.882199 7.321591 5.428849 8.682437 9.893213 6.568785 2.086976 8.520746 9.113421 9.474004 10.505563 10.816662 11.295792 6.419870 6.406177 5.544945 3.859042 3.832402 5.582047 4.317961 4.327974 7.376166 7.398192 5.802441 6.395532 4.984969 8.831137 8.845453 9.984162 10.836908 9.965837 6.614809 0.000000 6.538541 3.215796 8.634584 2.602083 8.550221 1.015789 5.451240 6.803538 5.201783 5.875594 4.505502 8.003026 5.406083 9.302548 10.537515 7.935169 2.067058 9.958981 10.550615 10.910451 11.956757 12.272548 12.763372 7.204312 6.778258 6.122244 4.366137 5.156207 6.744910 5.113845 4.523626 8.264631 7.924499 5.624284 6.399168 4.720671 9.568906 9.272121 10.509349 11.449799 10.767939 8.015321 1.768182 0.000000 4.588253 7.229865 4.926387 9.241862 2.637782 9.057370 6.831268 6.665226 8.324012 6.072353 6.728979 7.272405 9.415152 7.488068 8.444957 4.020250 8.522716 2.186083 1.097763 3.452396 2.175801 3.913022 3.442980 5.663493 7.375659 8.553079 8.603730 6.483415 6.439295 5.757891 7.519693 6.843104 8.317510 10.398973 9.422638 9.489728 6.585149 8.089097 9.380849 8.804772 8.107451 2.327905 8.609936 10.015385 0.000000 4.170696 7.598955 2.239559 9.635876 2.745692 9.666877 5.977571 5.549740 7.050289 4.996310 6.857787 5.168183 8.244792 5.326106 5.576727 2.761886 8.983314 2.178056 3.445584 1.091809 3.927912 2.185770 3.454744 4.958760 6.539945 6.697643 7.560453 5.720270 4.545641 6.398894 7.698871 4.288617 6.059585 9.003480 8.066719 8.816517 4.673704 6.336335 6.437406 6.035863 4.797679 3.754966 9.271592 10.674642 4.351931 0.000000 6.797029 9.681699 6.460729 11.686489 4.595980 11.538938 9.037694 8.663991 10.501807 8.231821 9.098183 8.990273 11.589614 8.918986 9.597623 5.904622 10.994323 3.442985 2.169138 3.931714 1.095618 3.436066 2.182130 7.643819 9.380473 10.589698 10.862871 8.717574 8.391312 8.146617 9.856843 8.473942 10.065670 12.561989 11.478823 11.754778 7.911354 9.580165 10.627324 9.753359 9.139080 4.656475 11.066545 12.502828 2.495273 5.023483 0.000000 6.524920 9.964487 4.744734 12.005205 4.656852 12.028118 8.415598 7.842060 9.529951 7.477972 9.197529 7.396861 10.666798 7.203494 7.207645 5.132656 11.359714 3.431344 3.911127 2.165243 3.433875 1.095879 2.177440 7.139651 8.742294 9.163273 10.063012 8.170820 7.048839 8.614011 9.997951 6.590400 8.303463 11.440446 10.400450 11.223952 6.410047 8.157520 8.152220 7.353491 6.392046 5.508355 11.593427 13.041968 5.008890 2.505240 4.345410 0.000000 7.566207 10.848496 6.408138 12.902069 5.355079 12.845527 9.701852 9.160997 11.021279 8.810103 10.140853 9.056704 12.138438 8.814707 9.090401 6.338636 12.230581 3.933910 3.442687 3.453182 2.182995 2.183589 1.095020 8.256317 9.967796 10.859836 11.492122 9.419342 8.650482 9.341294 10.922180 8.388615 10.075697 13.025440 11.911356 12.514810 7.852371 9.623064 10.119575 9.141968 8.441737 5.861797 12.374324 13.849223 4.347949 4.359245 2.519423 2.514453 0.000000 0.3569958 0.1167575 0.0942203 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= 267 267 267 267 267 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 15038 LenP2D= 45854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.96D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 265 265 265 265 265 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1071.88844800992 -1071.83941359164 0.049034418281 -1072.27307161411 -0.433658022467 -1072.24218422750 0.030887386612 -1072.40782121994 -0.165636992449 -1072.46523864994 -0.057417429993 -1072.46604856058 -0.000809910638 -1072.46625802396 -0.000209463386 -1072.46628073210 -0.000022708137 -1072.46627189412 0.000008837980 -1072.46627779807 -0.000005903955 -1072.46627602182 0.000001776255 -1072.46627835358 -0.000002331757 -1072.46627844941 -0.000000095838 -1072.46627845228 -0.000000002865 -1072.46627845244 -0.000000000158 -1072.46627845249 -0.000000000055 -1072.46627845 17 1.068146862047e+03 -6.487949037675e+03 2.354940168691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 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. 3.53522252e-01 1.08981494e+00 5.19450490e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 7 7 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 0.001917038 0.008909779 0.006127888 0.007258963 0.007664108 -0.006343721 0.004437052 -0.047596742 -0.043696615 -0.045288518 -0.019926344 0.038645612 0.006534941 -0.010666474 -0.007321650 -0.001347981 0.001293963 0.008243825 0.001661886 0.004678365 0.001371390 -0.000114310 0.000744582 -0.000285545 0.000450691 0.001706905 -0.006058899 -0.004582806 0.008466896 -0.001398832 0.008860233 0.000132779 0.002168501 0.002823609 -0.000923251 -0.001460814 -0.008206866 0.000603750 0.005153162 0.000189207 0.000154380 -0.000092467 0.002543393 -0.004859193 0.001134783 0.011319709 0.047291304 0.048190095 0.027048296 0.030885996 -0.039651015 -0.017404907 0.013055133 0.003121161 -0.001280870 -0.000297785 -0.000870352 -0.008016034 -0.006827838 -0.010256414 0.007115756 0.004536090 0.007845986 0.003654984 -0.006457592 -0.004075216 0.010203576 -0.005705060 0.000278720 -0.000253214 -0.000244843 0.000470597 0.000335490 0.000362550 -0.000238180 0.000778108 0.001700478 0.000355260 0.000826531 -0.000926255 -0.000368951 -0.006956110 -0.004875727 -0.001997398 -0.000503024 0.000447707 0.001333419 -0.000692788 -0.008399317 0.001595347 0.000926088 -0.000257949 -0.001090211 -0.002425283 -0.002031442 0.003390898 -0.001567647 -0.002020947 0.001663644 -0.004276557 -0.001305876 -0.004232116 0.001056783 -0.006203126 0.001811148 -0.000321807 0.000204266 0.000258419 0.000894382 0.001171119 -0.000064946 -0.001684109 0.000421102 0.000702418 -0.006165395 -0.000940045 -0.003470222 0.001549713 -0.006228767 0.003385120 0.004497410 0.001845183 -0.003451553 -0.002564375 -0.002382535 -0.003547807 0.008707138 -0.000730359 -0.004991598 -0.008623261 -0.000417190 0.000615270 -0.002803371 0.005422378 0.003480991 0.001298918 0.002025353 0.002415999 0.002618806 0.001400594 0.002644630 0.000616370 -0.002667642 -0.002097361 0.004954161 -0.002232461 0.000657598 0.048190095 0.011307488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.48281831006 -1072.48286251489 -0.000044204831 -1072.48286119914 0.000001315753 -1072.48286284428 -0.000001645142 -1072.48286284962 -0.000000005336 -1072.48286287113 -0.000000021510 -1072.48286287180 -0.000000000674 -1072.48286287185 -0.000000000046 -1072.48286287190 -0.000000000050 -1072.48286287 9 1.067174302741e+03 -6.406931783705e+03 2.315054105104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260604 IEndB= 260604 NGot= 402653184 MDV= 402489027 LenX= 402489027 LenY= 402409062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802880 -18.797975 -18.756035 -18.746998 -14.050826 -14.030288 -10.054512 -10.051178 -9.961050 -9.947124 -9.945033 -9.919570 -9.913428 -9.911910 -9.908334 -9.904924 -9.902700 -9.893200 -9.890453 -9.883134 -9.880188 -9.874499 -9.873070 -1.012092 -1.004741 -0.932767 -0.925550 -0.876816 -0.840721 -0.775021 -0.756185 -0.703623 -0.689535 -0.679701 -0.664146 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13235 0.85937 0.94224 0.90567 1.00301 1.19883 1.22510 0.21986 0.39574 0.44403 1.13235 0.85938 0.94410 0.89521 1.10286 1.08300 1.24187 0.28905 0.30318 0.45716 1.13251 0.85919 0.97172 0.85913 1.26607 1.05587 1.06489 0.43252 0.30544 0.32918 1.13251 0.85920 0.97232 0.85236 1.11261 1.20188 1.07091 0.32482 0.40512 0.35558 1.15908 0.83118 0.82046 0.73773 0.98787 1.06252 1.08742 0.15612 0.29107 0.32664 1.15907 0.83138 0.82301 0.71004 1.02729 1.00373 1.12638 0.25435 0.25515 0.42737 1.17439 0.81395 0.72697 0.49842 0.85913 0.86038 0.85154 -0.07147 -0.04842 -0.06652 1.17429 0.81413 0.71757 0.68601 0.92111 0.85451 0.88310 0.19931 0.06073 0.16051 1.17429 0.81419 0.71884 0.66825 0.85251 0.92136 0.88363 0.06990 0.16936 0.16381 1.17443 0.81400 0.74243 0.67608 0.72513 0.98631 0.86869 0.03504 0.22596 0.13306 1.17442 0.81401 0.74165 0.67533 0.98311 0.71268 0.88560 0.21853 0.04957 0.13234 1.17428 0.81420 0.72128 0.63567 0.92341 0.85352 0.88513 0.18973 0.04497 0.14904 1.17422 0.81434 0.72042 0.71256 0.87480 0.92223 0.91524 0.15739 0.23482 0.21515 1.17431 0.81426 0.72355 0.61522 0.91401 0.85557 0.87937 0.18374 0.04598 0.14356 1.17426 0.81435 0.72463 0.68662 0.91671 0.88147 0.90171 0.23355 0.16735 0.20321 1.17450 0.81430 0.80008 0.14200 0.82435 0.81995 0.82605 0.10213 0.09978 0.12887 1.17457 0.81439 0.80410 0.12959 0.81293 0.83389 0.80609 0.11834 0.08126 0.12457 1.17440 0.81412 0.76711 0.30008 0.80892 0.88157 0.87694 -0.06801 -0.05008 0.01508 1.17434 0.81413 0.74728 0.54584 0.90299 0.87780 0.84702 0.12492 0.21600 0.19458 1.17434 0.81411 0.75110 0.54904 0.92227 0.85194 0.85340 0.09030 0.14046 0.20761 1.17442 0.81416 0.75712 0.51327 0.90114 0.86059 0.84034 0.06050 0.09113 0.18290 1.17443 0.81412 0.75637 0.53140 0.89601 0.87107 0.83336 -0.00057 0.18054 0.15416 1.17440 0.81420 0.75360 0.52749 0.91749 0.85853 0.83257 0.15599 0.09793 0.12495 0.51291 0.28669 0.51341 0.28489 0.51465 0.27728 0.51358 0.27829 0.51347 0.25331 0.50859 0.24396 0.51412 0.25498 0.50804 0.23817 0.51244 0.24928 0.51554 0.28713 0.51052 0.27735 0.51282 0.26937 0.50856 0.22683 0.51385 0.28739 0.51424 0.29713 0.51107 0.28165 0.51151 0.27419 0.51047 0.27058 0.49012 0.18133 0.48746 0.17653 0.48798 0.17124 0.51549 0.26212 0.50709 0.19403 0.51598 0.25720 0.51568 0.25769 0.51560 0.25511 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 O O O O N N 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 -0.326183 -0.308160 -0.276521 -0.287325 -0.460087 -0.617782 0.401627 -0.471282 -0.436143 -0.381131 -0.387259 -0.391218 -0.741153 -0.349575 -0.703867 0.267987 0.300254 0.479855 -0.444905 -0.354573 -0.195573 -0.210894 -0.257163 0.200399 0.201696 0.208074 0.208125 0.233213 0.247456 0.230905 0.253786 0.238287 0.197332 0.212131 0.217803 0.264613 0.198754 0.188628 0.207285 0.214293 0.218951 0.328551 0.336011 0.340777 0.222387 0.298874 0.226823 0.226626 0.229291 0.00000 3.83023999e-01 1.10460602e+00 -4.92762963e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9735 2.8076 -0.1252 2.9743 -140.2661 -121.6601 -140.4856 -4.0315 15.9612 -5.1954 -6.1288 12.4772 -6.3483 -4.0315 15.9612 -5.1954 243.3263 191.3996 -3.8692 -25.0393 19.9391 -27.7240 41.1375 31.6120 -32.7731 50.8039 -10240.8260 -3457.7124 -718.0060 786.2432 259.7043 455.2641 -215.7021 -186.7206 -82.4318 -2009.2961 -1874.2680 -805.6969 -103.5992 30.8820 388.5687 0 -1072.4828629 5.997E-9 1.872E-5 -4.5566497,9.2764665,-4.7198168,-2.997328,11.8667419,-3.8626446 C01 [X(C17H26N2O4)] 0.383024 1.104606 -0.0492763 @ 0.000008424 0.000003599 -0.000035237 -0.000034689 -0.000001389 -0.000013671 0.000002154 0.000054040 0.000025199 0.000037334 0.000023398 -0.000063651 -0.000025838 0.000005913 -0.000016174 -0.000035471 -0.000029008 -0.000017601 -0.000006617 -0.000024824 0.000017288 0.000004545 0.000012329 -0.000012833 0.000012497 0.000017123 0.000004384 0.000009125 -0.000024474 -0.000019480 -0.000031280 -0.000009692 0.000004574 -0.000002068 -0.000010736 0.000008952 -0.000027824 -0.000001206 -0.000024245 0.000006406 -0.000002160 -0.000012695 0.000002802 -0.000016105 -0.000009233 0.000007526 -0.000060463 0.000007035 0.000012609 0.000053162 0.000100861 0.000021586 -0.000014030 0.000000405 0.000016804 -0.000002538 0.000008017 0.000029581 0.000011749 0.000010793 -0.000011649 -0.000012883 -0.000012541 -0.000000033 0.000016420 0.000014753 -0.000018730 0.000003238 -0.000008333 -0.000006660 -0.000004515 0.000003022 0.000006513 -0.000000905 -0.000004761 -0.000008594 0.000002187 0.000009738 0.000004130 -0.000007159 0.000001899 0.000009748 0.000005459 0.000003434 -0.000002420 0.000025864 0.000013615 -0.000006572 0.000011667 0.000007088 0.000018166 -0.000002594 -0.000005361 -0.000009261 -0.000007520 0.000002478 0.000011477 0.000001638 -0.000003490 0.000016850 -0.000004317 0.000031307 -0.000013650 0.000009214 0.000002405 0.000010537 -0.000016267 -0.000009279 -0.000006697 -0.000003497 -0.000004754 0.000005391 0.000005223 -0.000010074 0.000022104 0.000004802 0.000007031 -0.000006551 0.000014016 -0.000020055 -0.000018698 -0.000002020 0.000013270 -0.000002400 0.000009517 0.000007022 -0.000015982 -0.000004010 0.000022267 0.000032627 -0.000012821 0.000001227 0.000004963 -0.000018248 -0.000011043 -0.000001464 -0.000003446 -0.000002202 -0.000005978 -0.000007518 -0.000009505 -0.000001670 0.000009432 0.000002193 -0.000013102 0.000004356 -0.000004041 296.1928999999998 AuxInfo=1/0/N:15,13,14,9,12,23,21,22,19,20,8,11,10,18,17,16,7,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,20.1,21.1/rA:49OOO1O1NNCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s12;s14;s1s3s5;s2s4s6;s5;s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s5;s6;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000213069 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1928999999998 0 1 AuxInfo=1/0/N:15,13,14,9,12,23,21,22,19,20,8,11,10,18,17,16,7,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,20.1,21.1/rA:49OOO1O1NNCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s12;s14;s1s3s5;s2s4s6;s5;s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s5;s6;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11270.inp" -scrdir="/scratch/" chk=000213069-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 000213069 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 2 2 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 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| 0.000491 0.000090 0.088791 0.024708 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.571892e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1952.2205212406 282 656 282 87 87 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 49 49 49 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 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:15,13,14,9,12,23,21,22,19,20,8,11,10,18,17,16,7,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,20.1,21.1/rA:49OOO1O1NNCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s12;s14;s1s3s5;s2s4s6;s5;s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s5;s6;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.448689 0.000000 2.365314 5.600488 0.000000 5.608701 2.367929 7.602493 0.000000 2.252379 5.508691 2.371191 7.633248 0.000000 5.530754 2.268741 7.644644 2.345743 7.541145 0.000000 2.508942 2.505501 3.878761 3.881900 4.570753 4.582031 0.000000 3.008217 3.835555 3.746429 4.869563 4.484778 5.972675 1.560876 0.000000 3.835859 3.006758 4.856912 3.748003 5.961201 4.492428 1.562772 2.599130 0.000000 1.488585 2.930803 2.820535 4.912379 3.641349 4.912237 1.550743 2.568538 2.488631 0.000000 2.944231 1.487322 4.919325 2.821081 4.905019 3.648406 1.550132 2.492843 2.567125 2.527956 0.000000 3.761972 5.132998 3.505616 6.148768 4.921502 7.184725 2.641113 1.546624 3.126093 3.196868 3.932830 0.000000 5.128267 3.749955 6.137714 3.496406 7.168396 4.910774 2.633465 3.122500 1.545086 3.924666 3.179279 3.624949 0.000000 4.811762 6.392074 4.237217 7.248584 5.429968 8.500033 3.994621 2.561842 4.575563 4.577206 5.044960 1.546737 4.783158 0.000000 5.918420 7.694800 4.796897 8.558561 6.354535 9.744246 5.213047 3.945499 5.535371 5.598510 6.430914 2.573416 5.733465 1.543642 0.000000 1.409524 4.850509 1.256823 6.956982 1.384628 6.926342 3.532356 3.555432 4.782664 2.471470 4.217509 3.836373 6.063511 4.608025 5.486284 0.000000 4.849737 1.408381 6.947092 1.256861 6.903702 1.378221 3.529315 4.785191 3.553993 4.202956 2.466911 6.068218 3.825776 7.301351 8.597751 6.245436 0.000000 3.643871 6.928338 3.030854 9.027106 1.422677 8.950650 5.882013 5.593854 7.245658 4.958911 6.277006 5.800336 8.426265 6.029114 6.745674 2.523292 8.319929 0.000000 4.634511 7.634597 4.426473 9.694889 2.427757 9.564362 6.904383 6.623874 8.349807 6.062878 7.043115 6.999775 9.479708 7.131780 7.923396 3.755394 8.983903 1.421057 0.000000 4.407959 7.835503 2.955708 9.909920 2.497829 9.896532 6.442782 6.016041 7.659913 5.481665 7.113977 5.850143 8.843332 5.935114 6.330519 3.049558 9.234776 1.420070 2.457985 0.000000 5.973945 9.039677 5.427933 11.085943 3.728454 10.970698 8.212836 7.822060 9.637286 7.362640 8.413845 8.048318 10.754703 8.007590 8.632595 4.966907 10.390685 2.453952 1.409427 2.836124 0.000000 5.798066 9.207361 4.317966 11.272269 3.767886 11.258556 7.829867 7.316150 9.049439 6.893300 8.471114 7.076694 10.201526 6.968764 7.207505 4.456571 10.605792 2.442600 2.815258 1.411684 2.438980 0.000000 6.473143 9.756047 5.393724 11.819408 4.260161 11.758488 8.628659 8.134680 9.958558 7.730146 9.059264 8.090948 11.090331 7.943372 8.319503 5.259526 11.140206 2.838893 2.449670 2.462433 1.414553 1.413689 0.000000 2.616033 4.077648 3.422467 5.348887 3.667804 6.321668 2.182571 1.109807 3.540820 2.774101 2.709731 2.172531 4.157509 2.752786 4.204601 3.001684 5.168785 4.721872 5.650240 5.264025 6.842132 6.526370 7.231523 0.000000 3.962836 4.060645 4.835375 4.545109 5.400828 6.050121 2.182866 1.109384 2.899444 3.512075 2.642536 2.171628 2.850445 2.784601 4.217448 4.593885 4.745836 6.486129 7.411901 6.955518 8.597340 8.208209 8.961578 1.770200 0.000000 4.057581 3.961282 4.526180 4.836049 6.038928 5.412568 2.182812 2.891853 1.108231 2.641117 3.509887 2.847201 2.174611 4.336750 5.026591 4.737702 4.592602 7.220375 8.440145 7.434357 9.656845 8.796868 9.824780 3.855700 3.376809 0.000000 4.071082 2.613760 5.327055 3.423268 6.301092 3.678259 2.180906 3.538004 1.108696 2.695548 2.771133 4.158968 2.173934 5.642560 6.584265 5.158760 3.000782 7.642281 8.700946 8.136251 10.027351 9.544173 10.414621 4.347763 3.862271 1.770766 0.000000 2.070808 2.547944 3.600523 4.669746 4.211344 4.191214 2.189528 3.524131 2.725847 1.102772 2.751682 4.216743 4.203938 5.646182 6.637519 3.176836 3.755102 5.554711 6.570061 6.158265 7.896295 7.557832 8.337365 3.764654 4.342951 2.980848 2.461381 0.000000 2.114953 3.954551 2.309782 5.792483 3.845064 5.814555 2.209079 2.849077 2.744240 1.103762 3.504927 2.898225 4.192259 4.293533 5.050590 2.490718 5.143097 4.985611 6.243184 5.219759 7.438333 6.607087 7.604104 3.160434 3.879669 2.424339 3.074878 1.810043 0.000000 2.573670 2.071800 4.690546 3.598253 4.192104 4.223095 2.189893 2.726471 3.524613 2.761805 1.102960 4.212395 4.197574 5.132365 6.580500 3.782449 3.171869 5.529997 6.152928 6.501877 7.525167 7.808830 8.268668 2.472806 2.970847 4.343491 3.764613 3.085309 3.778928 0.000000 3.970698 2.115193 5.802258 2.309596 5.814793 3.840771 2.206693 2.753502 2.840564 3.503716 1.103728 4.198356 2.869941 5.148674 6.568279 5.161792 2.486216 7.137927 7.859379 7.957587 9.204155 9.286082 9.857034 3.098573 2.432349 3.869750 3.151280 3.765867 4.376199 1.809916 0.000000 3.356096 5.329034 2.568986 6.684082 4.353919 7.388113 2.887226 2.191257 3.428747 2.862424 4.297965 1.107189 4.285631 2.170357 2.796541 3.159881 6.406400 5.162323 6.464778 5.074131 7.476661 6.319715 7.423376 2.549288 3.095334 2.940461 4.309584 3.884435 2.262084 4.490585 4.801352 0.000000 4.510556 5.341322 4.299761 6.074670 5.899928 7.186750 2.915370 2.190952 2.805667 3.621854 4.270125 1.108525 3.057635 2.174242 2.788067 4.719440 6.093430 6.820186 8.052290 6.820340 9.109779 8.048199 9.116935 3.095709 2.521470 2.338822 3.865689 4.491420 3.239864 4.790203 4.405097 1.782658 0.000000 5.995338 4.489214 6.865204 4.014130 8.077767 5.264516 3.571132 4.128338 2.183724 4.671215 4.164035 4.385342 1.105703 5.537794 6.282643 6.902482 4.369685 9.328798 10.432424 9.672462 11.699844 11.032077 11.981928 5.194956 3.898258 2.485951 2.498172 4.814584 4.801221 5.220661 3.875622 4.964010 3.614247 0.000000 5.356565 4.497100 6.097346 4.272831 7.194215 5.881142 2.922852 2.818100 2.208170 4.287575 3.603857 3.085215 1.105029 3.990297 4.904578 6.114331 4.698596 8.354095 9.420420 8.681142 10.631043 9.985752 10.895837 3.875847 2.342359 2.553194 3.108071 4.804290 4.435838 4.470636 3.201554 3.941120 2.455457 1.781110 0.000000 5.380355 3.366940 6.729738 2.552374 7.434725 4.316588 2.936040 3.506753 2.207303 4.329012 2.902687 4.351445 1.104045 5.412685 6.520038 6.462979 3.145485 8.742431 9.676701 9.310790 10.991883 10.672725 11.454174 4.395368 3.035718 3.106689 2.537844 4.499031 4.829786 3.928324 2.300814 5.066693 3.959009 1.779723 1.793928 0.000000 4.534914 6.509773 3.909741 7.563410 4.739912 8.716119 4.250961 2.788716 5.145358 4.654025 5.135005 2.177506 5.507689 1.109197 2.180257 4.152505 7.532660 5.197870 6.210650 5.140793 7.030770 6.110294 6.994389 2.516942 3.124014 5.004819 6.151657 5.753897 4.462192 4.982109 5.332606 2.512092 3.087936 6.363832 4.802543 6.021466 0.000000 5.438241 6.512427 5.214232 7.022259 6.179465 8.541180 4.266788 2.778443 4.758474 5.156113 5.100597 2.182829 4.621524 1.109893 2.183102 5.429028 7.261402 6.836198 7.834799 6.863843 8.732970 7.878013 8.760263 3.050974 2.539836 4.688933 5.854913 6.181135 5.035076 5.237665 4.965186 3.088654 2.536123 5.387271 3.686738 5.122950 1.776479 0.000000 6.454542 7.867739 5.439840 8.532584 7.166989 9.778094 5.392735 4.271235 5.398771 5.890315 6.672678 2.842423 5.424127 2.198617 1.106684 6.169202 8.646177 7.664177 8.887482 7.259483 9.647112 8.181796 9.336427 4.774878 4.432689 4.799182 6.441021 6.854410 5.296024 6.992335 6.728559 3.169813 2.603476 5.802271 4.563355 6.292563 3.107710 2.549793 0.000000 6.747472 8.579164 5.586812 9.369452 6.941268 10.662608 6.140148 4.760387 6.540470 6.567340 7.247548 3.537704 6.632737 2.203683 1.105672 6.232937 9.471651 7.174837 8.251727 6.700042 8.833395 7.413508 8.459104 4.878296 4.904739 6.092915 7.608861 7.631593 6.070270 7.310623 7.315464 3.809270 3.807091 7.200326 5.727459 7.350475 2.527976 2.531161 1.787491 0.000000 5.704596 7.859745 4.194943 8.979961 5.958519 9.926471 5.374964 4.272691 5.740366 5.448948 6.693259 2.834543 6.196621 2.195416 1.106069 5.071001 8.870728 6.234352 7.482479 5.645768 8.125923 6.485214 7.691600 4.445074 4.788083 5.106811 6.709155 6.464902 4.747779 6.795728 6.999685 2.604736 3.143809 6.720336 5.505383 7.042756 2.542829 3.107528 1.786462 1.787748 0.000000 2.272099 5.070864 3.217778 7.182123 1.022427 7.022597 4.569432 4.629672 6.029778 3.760514 4.572852 5.356282 7.187562 5.920382 7.005909 2.035821 6.428632 2.098687 2.566990 3.392542 3.972991 4.541081 4.786336 3.766464 5.437934 6.284566 6.279198 4.186907 4.230623 3.722766 5.471393 4.939691 6.317552 8.137439 7.290535 7.304173 5.237362 6.538913 7.792600 7.590996 6.726149 0.000000 5.211947 2.396338 7.310003 3.240938 7.136963 1.016973 4.696892 6.158316 4.733552 4.697301 3.882198 7.321591 5.428849 8.682437 9.893213 6.568785 2.086976 8.520746 9.113422 9.474004 10.505563 10.816662 11.295792 6.419870 6.406177 5.544945 3.859041 3.832403 5.582047 4.317961 4.327973 7.376165 7.398192 5.802440 6.395532 4.984968 8.831137 8.845453 9.984162 10.836908 9.965837 6.614809 0.000000 6.538541 3.215796 8.634584 2.602083 8.550221 1.015789 5.451240 6.803538 5.201783 5.875594 4.505502 8.003026 5.406083 9.302548 10.537516 7.935169 2.067058 9.958981 10.550616 10.910451 11.956757 12.272547 12.763371 7.204312 6.778258 6.122244 4.366137 5.156207 6.744910 5.113846 4.523626 8.264631 7.924500 5.624284 6.399169 4.720671 9.568907 9.272121 10.509349 11.449799 10.767939 8.015320 1.768182 0.000000 4.588253 7.229865 4.926387 9.241863 2.637782 9.057371 6.831268 6.665227 8.324012 6.072353 6.728980 7.272406 9.415152 7.488069 8.444957 4.020251 8.522716 2.186082 1.097764 3.452396 2.175801 3.913021 3.442980 5.663493 7.375659 8.553079 8.603730 6.483415 6.439296 5.757891 7.519693 6.843103 8.317510 10.398973 9.422638 9.489728 6.585149 8.089097 9.380849 8.804771 8.107450 2.327905 8.609936 10.015385 0.000000 4.170696 7.598955 2.239559 9.635876 2.745692 9.666877 5.977571 5.549740 7.050289 4.996310 6.857788 5.168183 8.244792 5.326106 5.576727 2.761887 8.983313 2.178056 3.445584 1.091810 3.927912 2.185770 3.454744 4.958760 6.539945 6.697642 7.560452 5.720270 4.545641 6.398893 7.698871 4.288617 6.059584 9.003480 8.066719 8.816517 4.673704 6.336335 6.437406 6.035863 4.797678 3.754966 9.271592 10.674642 4.351931 0.000000 6.797029 9.681699 6.460729 11.686490 4.595980 11.538938 9.037695 8.663992 10.501806 8.231821 9.098183 8.990274 11.589614 8.918986 9.597624 5.904623 10.994323 3.442985 2.169138 3.931714 1.095618 3.436066 2.182130 7.643819 9.380473 10.589698 10.862870 8.717574 8.391313 8.146617 9.856843 8.473941 10.065671 12.561989 11.478823 11.754778 7.911354 9.580165 10.627325 9.753359 9.139080 4.656475 11.066545 12.502828 2.495273 5.023483 0.000000 6.524919 9.964486 4.744734 12.005205 4.656851 12.028117 8.415598 7.842060 9.529950 7.477972 9.197529 7.396861 10.666798 7.203494 7.207645 5.132656 11.359713 3.431344 3.911126 2.165242 3.433874 1.095879 2.177440 7.139650 8.742293 9.163273 10.063011 8.170819 7.048839 8.614010 9.997950 6.590399 8.303462 11.440446 10.400449 11.223951 6.410046 8.157519 8.152220 7.353490 6.392046 5.508354 11.593427 13.041968 5.008889 2.505240 4.345410 0.000000 7.566207 10.848496 6.408138 12.902069 5.355079 12.845527 9.701852 9.160997 11.021278 8.810103 10.140854 9.056704 12.138438 8.814706 9.090400 6.338636 12.230581 3.933910 3.442687 3.453182 2.182995 2.183588 1.095020 8.256317 9.967795 10.859836 11.492121 9.419342 8.650482 9.341293 10.922180 8.388614 10.075696 13.025439 11.911356 12.514809 7.852371 9.623064 10.119574 9.141968 8.441736 5.861797 12.374324 13.849223 4.347949 4.359245 2.519423 2.514453 0.000000 C17H26N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:15,13,14,9,12,23,21,22,19,20,8,11,10,18,17,16,7,6,5,4,3,2,1/E:(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,20.1,21.1/rA:49OOO1O1NNCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s7;s2s7;s8;s9;s12;s14;s1s3s5;s2s4s6;s5;s18;s18;s19;s20;s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s5;s6;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3569958 0.1167575 0.0942203 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= 18145 NPrTT= 91512 LenC2= 15038 LenP2D= 45854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.96D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 266 266 266 266 267 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1071.91192239337 -1071.75536024998 0.156562143398 -1072.24113274319 -0.485772493214 -1072.25442780912 -0.013295065931 -1072.39375706005 -0.139329250928 -1072.48135334265 -0.087596282602 -1072.48224555940 -0.000892216749 -1072.48261930775 -0.000373748348 -1072.48267452741 -0.000055219664 -1072.48268198639 -0.000007458979 -1072.48277060001 -0.000088613617 -1072.48277598133 -0.000005381317 -1072.48277297039 0.000003010935 -1072.48277649416 -0.000003523766 -1072.48277661374 -0.000000119583 -1072.48277661503 -0.000000001288 -1072.48277661529 -0.000000000259 -1072.48277661523 0.000000000061 -1072.48277661529 -0.000000000063 -1072.48277662 19 1.067174789552e+03 -6.406932559317e+03 2.315054471910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261076 IEndB= 261076 NGot= 402653184 MDV= 402488555 LenX= 402488555 LenY= 402408590 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652408 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= 700000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 4.05D+02 1.32D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 1.23D+02 2.93D+00. 147 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 4.96D-01 8.14D-02. 147 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 1.72D-04 9.13D-04. 77 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 2.63D-08 2.07D-05. 6 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 2.93D-12 1.51D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.42D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 674 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.644 6.398 201.995 -13.960 15.919 153.114 448.162 7.488 340.937 -14.230 52.119 287.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7354.800S 2017-11-17T17:04:19.000+01:00 -18.80287 -18.79798 -18.75602 -18.74701 -14.05082 -14.03029 -10.05450 -10.05118 -9.96104 -9.94711 -9.94504 -9.91956 -9.91342 -9.91190 -9.90832 -9.90491 -9.90269 -9.89319 -9.89045 -9.88314 -9.88019 -9.87449 -9.87307 -1.01209 -1.00475 -0.93276 -0.92555 -0.87681 -0.84072 -0.77501 -0.75618 -0.70363 -0.68953 -0.67970 -0.66415 -0.64322 -0.64130 -0.59465 -0.57607 -0.56525 -0.55217 -0.54256 -0.51960 -0.51418 -0.50297 -0.49840 -0.47684 -0.47373 -0.46486 -0.44367 -0.44101 -0.42404 -0.40873 -0.40487 -0.40192 -0.39582 -0.39011 -0.38967 -0.38771 -0.37867 -0.37487 -0.36994 -0.35785 -0.35072 -0.34408 -0.34121 -0.33756 -0.32295 -0.32149 -0.31328 -0.30756 -0.30279 -0.29841 -0.29235 -0.29029 -0.28679 -0.27841 -0.27654 -0.26884 -0.26741 -0.24812 -0.24208 -0.23883 -0.23567 -0.23102 -0.22939 -0.19884 -0.04679 -0.04083 -0.00763 0.00315 0.03389 0.04457 0.06097 0.07612 0.08368 0.09125 0.09617 0.10044 0.10245 0.10275 0.11219 0.11721 0.12063 0.12591 0.13036 0.13064 0.13404 0.13966 0.14979 0.15209 0.15383 0.16005 0.16335 0.16966 0.17122 0.17250 0.18048 0.18444 0.18750 0.19202 0.19377 0.19577 0.20753 0.20988 0.21219 0.21733 0.22061 0.22284 0.23199 0.23571 0.24032 0.24868 0.25830 0.25992 0.26605 0.26805 0.27124 0.27845 0.28211 0.28792 0.29299 0.29862 0.29970 0.30686 0.31141 0.31615 0.32884 0.33279 0.33794 0.34181 0.34437 0.35421 0.35947 0.36326 0.36718 0.37513 0.37803 0.38427 0.39023 0.39421 0.39565 0.39840 0.40360 0.40814 0.41508 0.42097 0.42787 0.43458 0.43720 0.45078 0.45324 0.47158 0.47408 0.47933 0.48541 0.49022 0.49474 0.49564 0.50638 0.51392 0.52396 0.53903 0.56468 0.57944 0.58340 0.59202 0.59944 0.60841 0.61052 0.62181 0.63027 0.64231 0.65469 0.66249 0.66490 0.70472 0.71907 0.74371 0.75424 0.77419 0.77857 0.79027 0.79811 0.81924 0.83134 0.84281 0.86535 0.88100 0.89011 0.89337 0.90345 0.91176 0.91550 0.92692 0.94284 0.95827 0.96274 0.96982 0.98127 1.00311 1.01177 1.02519 1.03817 1.03859 1.05222 1.06739 1.08220 1.08958 1.09803 1.10188 1.10835 1.12695 1.13334 1.14682 1.16225 1.16505 1.19261 1.19881 1.20876 1.21349 1.22378 1.24667 1.25145 1.27460 1.27876 1.30416 1.33463 1.35752 1.38150 1.39488 1.42536 1.46543 1.50773 1.54078 1.66329 1.70972 1.75358 1.80131 22.28621 22.35153 22.38446 22.46643 22.54157 22.55459 22.55491 22.60336 22.61955 22.62914 22.63381 22.66377 22.67032 22.68583 22.68970 22.70647 22.76728 31.43678 31.49116 41.52108 41.53090 41.53687 41.54390 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 O O O O N N 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 -0.326145 -0.308110 -0.276531 -0.287305 -0.460210 -0.617855 0.401798 -0.470891 -0.436357 -0.380909 -0.387504 -0.391491 -0.741074 -0.349368 -0.703987 0.267988 0.300331 0.479949 -0.445021 -0.354438 -0.195517 -0.210913 -0.257196 0.200347 0.201530 0.208083 0.208128 0.233174 0.247365 0.230962 0.253817 0.238295 0.197355 0.212128 0.217735 0.264612 0.198720 0.188590 0.207310 0.214312 0.218978 0.328581 0.336012 0.340779 0.222403 0.298806 0.226798 0.226629 0.229309 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 O O O O N N C C C C C C C C C C C C C C C C C -0.326145 -0.308110 -0.276531 -0.287305 -0.131628 0.058936 0.401798 -0.069015 -0.020147 0.099630 0.097275 0.044159 -0.046599 0.037942 -0.063388 0.267988 0.300331 0.479949 -0.222618 -0.055632 0.031282 0.015715 -0.027887 0.00000 2.47561250e-02 -1.15765108e+00 1.67581295e-01 2.94644168e+02 6.39829461e+00 2.01994850e+02 -1.39601262e+01 1.59189891e+01 1.53113922e+02 -19.4410 -8.3246 -0.0003 0.0005 0.0007 1.9700 10.6390 15.7129 29.4470 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.6521 14.9314 29.1674 35.2294 41.0351 48.1325 56.5685 72.5181 79.8441 85.4080 98.4353 125.4346 142.9034 145.6050 165.6381 206.1658 217.2627 237.1579 241.4174 250.4383 256.4277 274.1290 288.3000 302.5910 319.4344 338.3656 354.2443 408.2451 414.0422 435.4884 482.6752 494.1879 509.2438 517.7171 521.8515 563.7436 603.9531 613.0540 617.8909 640.5594 677.3454 693.3082 697.9640 699.1153 730.3397 753.4657 766.1258 768.3514 793.5968 803.0905 824.7747 841.1304 870.4113 896.4229 899.3423 907.6631 913.5749 935.0381 971.4689 981.6474 985.6871 996.0632 998.9700 1009.6271 1024.5105 1030.8946 1035.5410 1055.5130 1059.1272 1077.4108 1083.8702 1090.3203 1101.3725 1158.1919 1167.7012 1171.9276 1172.8942 1189.9692 1210.0662 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