Gaussian 09 GINC-KIMIK2035 CBGUSER 000289322 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:7,8,9,16,22,23,10,11,19,20,13,14,17,15,21,6,18,12,24,5,3,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48OOOO1CC3CCCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s1;s10s12;s11s12;s1;s15;s2s16;s2;s18;s18;;s19s21;s20s21;s3s4s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s16;s16;s17;s17;s19;s20;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27245.inp" -scrdir="/scratch/" chk=000289322.chk nprocshared=4 mem=7GB #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 000289322 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 12 15 17 18 24 48 24 6 7 8 9 10 11 25 26 27 28 29 30 31 32 33 13 34 14 35 13 14 36 37 16 38 39 17 40 41 42 43 19 20 22 44 23 45 22 23 24 46 47 1.3794 1.4607 1.4686 1.3642 1.3841 0.994 1.2122 1.5296 1.5412 1.5429 1.5428 1.4122 1.3973 1.0948 1.0956 1.0949 1.0942 1.0944 1.0954 1.0944 1.0942 1.0954 1.3881 1.0912 1.4024 1.0904 1.4104 1.3959 1.0865 1.0836 1.526 1.1042 1.1033 1.5241 1.1125 1.1124 1.1027 1.1048 1.4051 1.415 1.3932 1.085 1.3853 1.0879 1.4058 1.4115 1.4663 1.0955 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 24 6 6 6 7 7 8 5 5 10 5 5 5 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 6 6 13 6 6 14 1 1 13 10 10 12 11 11 12 1 1 1 16 16 38 15 15 15 17 17 40 2 2 2 16 16 42 2 2 19 18 18 22 18 18 23 22 22 23 19 19 21 20 20 21 3 3 4 1 2 3 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 18 48 7 8 9 8 9 9 10 11 11 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 34 34 14 35 35 13 14 14 12 36 36 12 37 37 16 38 39 38 39 39 17 40 41 40 41 41 16 42 43 42 43 43 19 20 20 22 44 44 23 45 45 23 24 24 21 46 46 21 47 47 4 21 21 118.0723 118.831 111.8877 112.4471 108.7306 108.8097 108.4276 108.3757 110.0381 118.7622 122.7924 118.4454 111.7271 110.9356 111.6883 107.0033 108.2435 107.004 111.99 111.3293 111.0772 107.2613 107.3066 107.649 111.336 112.0191 111.0703 107.2418 107.633 107.3112 121.4606 119.5324 119.007 121.5381 120.6816 117.7803 112.7991 125.6635 121.5373 118.5385 121.8566 119.6049 118.4801 119.537 121.9828 103.0747 109.1134 108.4281 112.7357 112.393 110.7071 112.4676 109.3592 109.4742 109.305 109.5985 106.4551 102.9055 107.9652 109.0325 112.7392 112.7608 110.9716 125.2976 112.8852 121.8171 118.4676 121.6761 119.856 118.7831 119.3812 121.8358 120.146 118.4509 121.4031 120.5451 120.1631 119.2918 120.2412 120.5855 119.1734 118.5225 111.861 129.6165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 18 18 18 17 17 48 48 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 6 6 34 34 6 6 35 35 1 1 14 14 1 1 13 13 1 1 1 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 2 2 20 20 2 2 19 19 18 18 44 44 18 18 45 45 23 23 24 24 22 22 24 24 22 22 23 23 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 12 12 15 15 15 17 17 17 18 18 24 24 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 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 13 14 16 38 39 16 42 43 19 20 4 21 10 11 10 11 10 11 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 34 13 34 14 35 14 35 12 36 12 36 12 37 12 37 10 36 10 36 11 37 11 37 17 40 41 17 40 41 17 40 41 2 42 43 2 42 43 2 42 43 22 44 22 44 23 45 23 45 21 46 21 46 21 47 21 47 19 46 19 46 20 47 20 47 3 4 3 4 179.9861 0.0383 177.8555 57.8293 -62.829 176.8524 -63.7297 56.9248 0.0601 179.9196 -0.0393 179.9819 179.3772 -0.6882 -60.5414 119.3932 59.3075 -120.7579 60.8002 -179.8923 -60.6097 -59.4564 59.851 179.1337 -178.8791 -59.5717 59.711 62.2591 -177.6599 -57.7056 -175.1966 -55.1156 64.8387 -56.8231 63.2579 -176.7878 177.3966 -62.5228 57.4627 54.8358 174.9164 -65.098 -63.5696 56.511 176.4965 179.9999 -0.011 0.0624 -179.9485 -179.9818 0.0253 -0.047 179.9601 -0.008 -179.9501 -179.9972 0.0608 -0.022 -179.9315 179.971 0.0615 179.9854 -0.0712 -0.0643 179.8791 -179.9774 -0.0703 0.079 179.9862 -76.0449 45.5893 161.8658 41.4579 163.0922 -80.6314 167.4239 -70.9418 45.3346 -84.4963 159.4552 32.8226 153.8386 37.7901 -88.8426 37.5226 -78.5259 154.8415 179.8725 -0.3175 0.0248 179.8348 -179.8679 0.1205 -0.0028 179.9856 -0.0585 179.9487 -179.8721 0.1351 0.0142 -179.9923 -179.9738 0.0196 0.0709 -179.9362 -179.9445 0.0484 -0.0481 179.9584 179.9678 -0.0258 -179.8201 0.2042 0.1644 -179.8114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 13646 LenP2D= 41742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.57D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00241 0.00272 0.00295 0.00429 0.00602 0.00801 0.00906 0.01212 0.01484 0.01744 0.01857 0.01902 0.01955 0.01995 0.02001 0.02029 0.02054 0.02064 0.02071 0.02084 0.02094 0.02101 0.02107 0.02121 0.02127 0.02140 0.02157 0.02170 0.02222 0.03572 0.04887 0.04947 0.05111 0.05282 0.05300 0.05387 0.05408 0.05461 0.05500 0.05508 0.05594 0.05607 0.05785 0.05866 0.05993 0.08349 0.10608 0.10921 0.12011 0.13311 0.13503 0.14731 0.15149 0.15450 0.15975 0.15979 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16026 0.16044 0.16083 0.16344 0.21486 0.21998 0.22000 0.22021 0.22778 0.22935 0.23008 0.23700 0.24083 0.24478 0.24967 0.24989 0.25000 0.25041 0.25353 0.26066 0.28102 0.28300 0.28414 0.29139 0.29820 0.30219 0.30659 0.32294 0.32371 0.33102 0.33203 0.33305 0.33390 0.34160 0.34187 0.34194 0.34210 0.34225 0.34268 0.34281 0.34291 0.34306 0.34374 0.34431 0.34678 0.34801 0.35044 0.35194 0.35437 0.35562 0.36069 0.36391 0.37667 0.40380 0.41084 0.41306 0.41614 0.44039 0.44109 0.44559 0.45293 0.45344 0.45847 0.47249 0.47768 0.48388 0.48978 0.49837 0.51969 0.91127 RFO step: Lambda=-2.98710823D-07. 1 2 3 0.00167292 0.00000160 0.00000000 0.00000147 0.00000067 0.00000067 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 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 2.65986 2.78544 2.80001 2.63574 2.66306 1.87897 2.37601 2.92319 2.92980 2.94572 2.94582 2.69323 2.67378 2.08981 2.08891 2.08988 2.08794 2.09111 2.08904 2.09107 2.08773 2.08889 2.65519 2.07152 2.67610 2.06767 2.67720 2.67065 2.06848 2.06760 2.89290 2.09318 2.09534 2.89030 2.09032 2.09000 2.09380 2.09096 2.68531 2.68491 2.65857 2.06582 2.64976 2.06724 2.67978 2.68935 2.79516 2.06941 2.06595 2.05378 2.06604 1.88935 1.96054 1.91114 1.90862 1.88932 1.88732 1.90613 2.09189 2.15001 2.04126 1.95085 1.91259 1.94895 1.87860 1.89203 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0.00079 0.00084 0.00083 0.00077 0.00109 0.00105 0.00104 0.00099 0.00095 0.00095 0.00106 0.00103 0.00102 -0.00026 -0.00015 -0.00001 0.00011 0.00022 0.00015 -0.00005 -0.00011 0.00008 0.00011 -0.00004 -0.00001 0.00004 -0.00018 0.00010 -0.00012 -0.00013 -0.00015 -0.00009 -0.00012 0.00007 0.00029 0.00003 0.00025 0.00009 0.00046 0.00052 0.00034 0.00070 0.00077 0.00013 0.00049 0.00056 -0.00007 0.00013 0.00013 -0.00025 -0.00005 -0.00005 -0.00036 -0.00017 -0.00016 -0.00009 0.00002 0.00010 0.00022 0.00008 0.00008 -0.00010 -0.00010 -0.00008 0.00000 -0.00020 -0.00012 0.00007 0.00002 0.00007 0.00003 0.00006 -0.00002 0.00005 -0.00002 -0.00005 0.00000 -0.00005 0.00000 -0.00014 0.00006 -0.00014 0.00006 -0.00010 0.00004 -0.00009 -0.00021 -0.00002 0.00001 -0.00014 0.00015 -0.00008 -0.00020 0.00004 0.00006 -0.00009 0.00005 0.00005 0.00006 0.00006 0.00008 0.00006 0.00010 0.00005 0.00004 -0.00012 0.00002 -0.00002 0.00002 0.00005 0.00004 0.00006 0.00006 0.00002 0.00006 -0.00008 -0.00025 0.00007 -0.00003 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-0.00189 -0.00178 -0.00179 -0.00200 -0.00189 -0.00190 0.00008 0.00002 0.00003 -0.00006 -0.00012 -0.00011 -0.00002 -0.00008 -0.00007 -0.00061 -0.00064 -0.00061 -0.00024 -0.00027 -0.00023 -0.00027 -0.00030 -0.00027 -0.00018 -0.00010 0.00031 0.00039 0.00019 -0.00017 -0.00031 -0.00068 0.00001 0.00000 -0.00007 -0.00008 0.00000 -0.00028 0.00035 0.00008 0.00032 0.00033 -0.00034 -0.00033 -0.00038 -0.00010 0.00034 0.00062 -0.00098 -0.00106 -0.00102 -0.00068 -0.00076 -0.00073 -0.00080 -0.00088 -0.00084 0.00047 0.00006 0.00023 0.00043 0.00002 0.00019 0.00044 0.00003 0.00020 -0.00018 -0.00027 0.00007 -0.00002 0.00017 0.00013 -0.00006 -0.00009 -0.00005 0.00001 0.00004 0.00010 0.00002 0.00001 0.00006 0.00005 0.00001 -0.00005 0.00001 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00006 0.00016 0.00006 0.00016 0.00009 0.00004 -0.00009 0.00001 0.00002 0.00010 0.00008 0.00003 0.00000 -0.00006 0.00008 0.00000 -0.00002 0.00004 0.00005 0.00002 0.00003 0.00006 0.00002 0.00006 0.00003 0.00001 -0.00010 0.00003 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-0.00023 -0.00010 0.00018 -0.00011 -0.00089 -0.00019 -0.00098 -0.00001 -0.00080 -0.00306 -0.00298 -0.00299 -0.00315 -0.00307 -0.00308 -0.00315 -0.00307 -0.00308 0.00101 0.00095 0.00090 0.00079 0.00073 0.00068 0.00082 0.00075 0.00071 0.00047 0.00041 0.00044 0.00076 0.00069 0.00072 0.00079 0.00073 0.00075 -0.00044 -0.00024 0.00030 0.00050 0.00041 -0.00002 -0.00036 -0.00079 0.00009 0.00011 -0.00011 -0.00009 0.00003 -0.00046 0.00045 -0.00004 0.00019 0.00017 -0.00043 -0.00044 -0.00031 0.00019 0.00037 0.00087 -0.00088 -0.00060 -0.00050 -0.00034 -0.00006 0.00004 -0.00067 -0.00038 -0.00028 0.00040 0.00018 0.00037 0.00018 -0.00004 0.00014 0.00008 -0.00014 0.00004 -0.00027 -0.00025 0.00018 0.00020 0.00025 0.00021 -0.00016 -0.00020 -0.00013 0.00001 -0.00016 -0.00002 0.00009 0.00004 0.00013 0.00008 0.00007 -0.00007 0.00006 -0.00007 -0.00005 0.00001 -0.00004 0.00001 -0.00008 0.00022 -0.00008 0.00022 2.65996 2.78548 2.79992 2.63575 2.66307 1.87907 2.37608 2.92322 2.92980 2.94566 2.94590 2.69323 2.67376 2.08985 2.08896 2.08990 2.08797 2.09117 2.08906 2.09113 2.08776 2.08890 2.65509 2.07155 2.67599 2.06767 2.67715 2.67067 2.06856 2.06767 2.89289 2.09329 2.09528 2.89016 2.09032 2.09001 2.09375 2.09108 2.68534 2.68481 2.65848 2.06588 2.64967 2.06730 2.67985 2.68923 2.79521 2.06939 2.06599 2.05361 2.06564 1.88922 1.96027 1.91138 1.90866 1.88927 1.88736 1.90613 2.09203 2.14989 2.04125 1.95077 1.91255 1.94895 1.87873 1.89202 1.87807 1.94921 1.92551 1.93373 1.88181 1.88120 1.89034 1.92462 1.94934 1.93356 1.88214 1.89065 1.88153 2.12848 2.09096 2.06374 2.13103 2.09402 2.05813 2.01893 2.17690 2.08735 2.09200 2.11751 2.07367 2.08625 2.08102 2.11591 1.85827 1.91880 1.91494 1.93001 1.93390 1.90751 1.96855 1.90462 1.90311 1.89541 1.90825 1.88197 1.86031 1.90607 1.91343 1.93936 1.92837 1.91541 2.16965 2.01423 2.09930 2.08184 2.11417 2.08717 2.09330 2.06997 2.11992 2.08272 2.06655 2.13391 2.10942 2.10540 2.06837 2.09978 2.10324 2.08016 2.11270 1.96685 2.20364 -3.11134 0.03252 3.09156 1.00038 -1.09790 3.09643 -1.09019 1.00896 0.01752 -3.12730 -0.00054 3.14104 3.14138 0.00530 -1.04216 2.10495 1.04598 -2.09010 1.06579 -3.13627 -1.05711 -1.04661 1.03452 3.11367 -3.10968 -1.02855 1.05060 1.03393 3.12652 -1.06345 -3.10683 -1.01424 1.07899 -1.05576 1.03683 3.13005 -3.13228 -1.03979 1.05798 1.01135 3.10385 -1.08157 -1.04091 1.05158 -3.13383 -3.13324 0.00554 0.00317 -3.14123 3.13264 -0.00681 -0.00358 3.14015 0.00110 3.13996 -3.13772 0.00113 -0.00027 -3.13932 3.13922 0.00018 3.13866 -0.00027 -0.00508 3.13918 -3.13928 -0.00028 0.00467 -3.13952 -1.13074 0.97742 3.02905 0.95316 3.06132 -1.17024 3.07104 -1.10399 0.94764 -1.15930 3.04893 0.91846 3.01047 0.93552 -1.19495 0.96119 -1.11377 3.03895 3.13996 -0.00412 0.00174 3.14084 -3.14067 0.00252 -0.00216 3.14104 -0.00041 3.14045 -3.13955 0.00132 0.00124 -3.13955 3.14118 0.00040 -0.00049 -3.14138 3.14045 -0.00044 0.00008 3.14088 -3.14083 -0.00004 -3.13840 0.00318 0.00252 -3.13908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000022 0.008080 0.001673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.447539e-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 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 23 12 15 17 18 24 48 24 6 7 8 9 10 11 25 26 27 28 29 30 31 32 33 13 34 14 35 13 14 36 37 16 38 39 17 40 41 42 43 19 20 22 44 23 45 22 23 24 46 47 1.4075 1.474 1.4817 1.3948 1.4092 0.9943 1.2573 1.5469 1.5504 1.5588 1.5589 1.4252 1.4149 1.1059 1.1054 1.1059 1.1049 1.1066 1.1055 1.1065 1.1048 1.1054 1.4051 1.0962 1.4161 1.0942 1.4167 1.4132 1.0946 1.0941 1.5309 1.1077 1.1088 1.5295 1.1062 1.106 1.108 1.1065 1.421 1.4208 1.4069 1.0932 1.4022 1.0939 1.4181 1.4231 1.4791 1.0951 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 12 17 24 6 6 6 7 7 8 5 5 10 5 5 5 25 25 26 5 5 5 28 28 29 5 5 5 31 31 32 6 6 13 6 6 14 1 1 13 10 10 12 11 11 12 1 1 1 16 16 38 15 15 15 17 17 40 2 2 2 16 16 42 2 2 19 18 18 22 18 18 23 22 22 23 19 19 21 20 20 21 3 3 4 1 2 3 5 5 5 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 18 48 7 8 9 8 9 9 10 11 11 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 34 34 14 35 35 13 14 14 12 36 36 12 37 37 16 38 39 38 39 39 17 40 41 40 41 41 16 42 43 42 43 43 19 20 20 22 44 44 23 45 45 23 24 24 21 46 46 21 47 47 4 21 21 117.6728 118.3753 108.2516 112.3306 109.5003 109.3558 108.2501 108.1354 109.213 119.8566 123.1867 116.9557 111.7753 109.5835 111.6667 107.6361 108.4051 107.6045 111.6782 110.3334 110.7949 107.8189 107.7811 108.3054 110.2764 111.6953 110.7847 107.8363 108.3226 107.7992 121.9549 119.7997 118.2452 122.0988 119.9784 117.9227 115.6703 124.7279 119.6018 119.8576 121.3262 118.816 119.5305 119.2366 121.2327 106.4661 109.918 109.7353 110.5763 110.7949 109.3148 112.792 109.1218 109.0465 108.5876 109.3473 107.8238 106.6015 109.1991 109.6276 111.1024 110.4854 109.7619 124.3126 115.4031 120.2841 119.2801 121.1328 119.587 119.9315 118.6025 121.4659 119.3281 118.4012 122.2706 120.8639 120.6326 118.5035 120.3122 120.5067 119.1811 121.0537 112.6899 126.2565 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 12 12 12 18 18 18 17 17 48 48 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 6 6 34 34 6 6 35 35 1 1 14 14 1 1 13 13 1 1 1 38 38 38 39 39 39 15 15 15 40 40 40 41 41 41 2 2 20 20 2 2 19 19 18 18 44 44 18 18 45 45 23 23 24 24 22 22 24 24 22 22 23 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 12 12 15 15 15 17 17 17 18 18 24 24 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 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 13 14 16 38 39 16 42 43 19 20 4 21 10 11 10 11 10 11 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 34 13 34 14 35 14 35 12 36 12 36 12 37 12 37 10 36 10 36 11 37 11 37 17 40 41 17 40 41 17 40 41 2 42 43 2 42 43 2 42 43 22 44 22 44 23 45 23 45 21 46 21 46 21 47 21 47 19 46 19 46 20 47 20 47 3 4 3 -178.348 1.7445 177.0882 57.293 -62.9553 177.4649 -62.4264 57.8581 0.9925 -179.1674 -0.0251 179.9581 179.9937 0.3549 -59.7006 120.6606 59.9308 -119.708 61.2408 -179.5239 -60.3965 -59.7857 59.4495 178.5769 -177.9908 -58.7555 60.3719 59.1817 179.0818 -60.9827 -178.0534 -58.1533 61.7822 -60.5374 59.3627 179.2982 -179.4937 -59.5987 60.5931 57.9028 177.7978 -62.0105 -59.6855 60.2095 -179.5987 -179.4962 0.3313 0.1646 -180.0079 179.4637 -0.389 -0.1849 179.9625 0.0579 179.9002 -179.7722 0.0702 -0.0173 -179.8433 179.8382 0.0122 179.8209 -0.0254 -0.2665 179.8873 -179.8495 -0.0271 0.2463 -179.9312 -64.7359 56.0365 173.5801 54.6315 175.4039 -67.0524 175.9958 -63.2318 54.3119 -66.4461 174.6802 52.6032 172.477 53.6033 -68.4737 55.0675 -63.8062 174.1169 179.9222 -0.2222 0.0895 179.9451 -179.9616 0.1322 -0.1146 179.9793 -0.0162 179.9343 -179.874 0.0765 0.0656 -179.885 179.9689 0.0184 -0.0321 -179.9837 179.9306 -0.021 0.0073 179.9584 -179.9539 -0.0027 -179.8125 0.1696 0.149 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 AuxInfo=1/0/N:7,8,9,16,22,23,10,11,19,20,13,14,17,15,21,6,18,12,24,5,3,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48OOOO1CC3CCCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s1;s10s12;s11s12;s1;s15;s2s16;s2;s18;s18;;s19s21;s20s21;s3s4s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s16;s16;s17;s17;s19;s20;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.978866 0.000000 9.751302 6.243914 0.000000 9.568350 6.448543 2.233250 0.000000 5.699447 9.114333 13.571694 13.316662 0.000000 4.172774 7.645640 12.388915 12.160090 1.529566 0.000000 6.512398 9.644127 13.873980 13.830164 1.541160 2.552435 0.000000 6.330359 10.048244 14.854281 14.539413 1.542875 2.497132 2.501783 0.000000 6.330822 9.503724 13.451127 13.014504 1.542849 2.498346 2.500946 2.528265 0.000000 3.606635 7.275772 12.188884 11.754611 2.532322 1.412211 3.861900 3.033626 3.024096 0.000000 3.710712 6.865265 11.662950 11.665344 2.570422 1.397296 2.885669 3.596913 3.607878 2.413835 0.000000 1.379429 5.073301 10.482893 10.301568 4.328154 2.799187 5.145685 5.025997 5.027288 2.405576 2.404684 0.000000 2.323783 6.069816 11.275124 10.843108 3.824567 2.442813 4.994692 4.324065 4.317625 1.388095 2.802590 1.410428 0.000000 2.469179 5.548882 10.685778 10.735289 3.861732 2.443194 4.286093 4.752684 4.761589 2.803901 1.402417 1.395946 2.449006 0.000000 1.460687 3.095289 9.068886 9.190816 6.618608 5.106443 7.170222 7.344591 7.349677 4.837076 4.284819 2.435737 3.678709 2.884829 0.000000 2.338953 2.340790 8.575785 8.616578 7.964573 6.436126 8.626273 8.615661 8.601939 5.944959 5.745798 3.651565 4.638817 4.360716 1.525978 0.000000 2.998233 1.468600 7.357664 7.191771 8.445768 6.944520 9.173062 9.234849 8.831226 6.355459 6.362531 4.246958 5.050684 5.044822 2.535527 1.524051 0.000000 5.028399 1.364208 4.949161 5.088365 9.829674 8.421357 10.352399 10.867284 10.040026 8.044493 7.697613 6.016350 6.900920 6.473797 4.313915 3.642240 2.439285 0.000000 5.430455 2.459788 4.792124 4.315756 10.040405 8.677478 10.703828 11.070465 10.060670 8.142534 8.152313 6.379747 7.016549 7.015861 5.064963 4.357520 2.887690 1.405097 0.000000 6.081344 2.316169 4.103564 4.843653 10.620762 9.257153 10.971072 11.740263 10.860801 9.050776 8.392998 6.974753 7.982171 7.203447 5.159352 4.628911 3.686115 1.414993 2.464325 0.000000 7.558093 4.136188 2.361606 2.426134 11.725294 10.456316 12.186931 12.911104 11.660912 10.117507 9.806205 8.376556 9.114471 8.751416 6.982759 6.406025 5.088684 2.777556 2.430695 2.425061 0.000000 6.740329 3.692177 3.658360 2.924653 11.013252 9.723593 11.630447 12.121677 10.902770 9.230050 9.215350 7.596869 8.186446 8.158480 6.380919 5.732953 4.278557 2.404496 1.393222 2.815279 1.405839 0.000000 7.265637 3.595940 2.718334 3.663643 11.536267 10.235605 11.870930 12.726526 11.635561 10.029256 9.422879 8.094075 9.016254 8.314508 6.450574 5.935161 4.844745 2.410140 2.822844 1.385269 1.411518 2.441697 0.000000 8.945870 5.602447 1.384104 1.212176 12.848288 11.647533 13.284529 14.082702 12.668649 11.322693 11.036407 9.705089 10.381215 10.053388 8.418877 7.866060 6.523445 4.243486 3.755723 3.774841 1.466300 2.467899 2.509837 0.000000 6.461030 9.630249 14.129479 14.209371 2.196110 2.834297 1.094781 2.754797 3.474805 4.176119 2.834716 5.138866 5.167698 4.154731 6.990700 8.474358 9.185230 10.445110 10.920597 11.023814 12.429796 11.915084 12.004751 13.588698 0.000000 7.567584 10.712891 14.787289 14.711772 2.186837 3.503212 1.095624 2.746501 2.743171 4.699864 3.976215 6.193373 5.929152 5.378035 8.260790 9.709323 10.234874 11.388550 11.700066 11.998546 13.145254 12.588466 12.860269 14.200648 1.760810 0.000000 6.457212 9.229749 13.102288 13.127228 2.195711 2.832291 1.094893 3.475291 2.755300 4.168700 2.840447 5.135754 5.160624 4.157592 6.990034 8.460181 8.897976 9.842638 10.207882 10.367538 11.526032 11.053805 11.196833 12.570218 1.774214 1.760908 0.000000 6.189799 10.000071 14.884610 14.424517 2.200438 2.780545 3.475058 1.094171 2.770794 2.770676 4.051658 4.978577 4.019828 5.011649 7.354829 8.498825 9.058897 10.807870 10.904915 11.784157 12.857914 11.969937 12.764650 14.029626 3.790227 3.740507 4.348997 0.000000 7.412325 11.085786 15.736354 15.414204 2.192391 3.464659 2.714385 1.094423 2.812348 4.060148 4.509083 6.094552 5.386148 5.748587 8.407346 9.697875 10.299158 11.873177 12.059033 12.718022 13.843910 13.070912 13.671606 14.978742 3.039010 2.502005 3.736097 1.762280 0.000000 6.191253 9.969993 15.054671 14.851334 2.189927 2.730559 2.790573 1.095351 3.490294 3.329726 3.525723 4.938513 4.422837 4.584160 7.098471 8.382611 9.167593 10.895185 11.213997 11.740504 13.090058 12.334810 12.806306 14.323508 2.595229 3.155656 3.800190 1.763541 1.767614 0.000000 7.412793 10.568405 14.347770 13.907755 2.192465 3.465543 2.711233 2.815002 1.094440 4.054034 4.516999 6.095628 5.381745 5.755294 8.411386 9.684777 9.920024 11.080616 11.090075 11.867222 12.623363 11.888931 12.607569 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9.788423 9.602692 10.845717 3.811737 3.109750 2.583205 3.828619 3.796666 4.378287 1.793149 1.785789 0.000000 4.543028 7.637545 11.639711 11.305650 2.767734 2.187622 4.281194 2.934773 2.940708 1.096203 3.422579 3.424549 2.152600 3.910311 5.858424 6.937513 7.127901 8.171298 8.320537 8.911388 9.843064 9.176191 9.711303 10.897367 4.718476 4.922202 4.716604 2.307585 3.834739 3.479604 3.842105 2.317558 3.484019 0.000000 4.649305 7.078821 11.461295 11.951991 2.829685 2.178594 2.523321 3.944652 3.935901 3.423464 1.094164 3.422773 3.904910 2.157270 4.947655 6.475219 7.146619 7.897961 8.739598 8.153003 9.921237 9.706401 9.182750 11.127765 2.307176 3.605836 2.286676 4.609854 4.703650 3.817150 4.693360 4.604966 3.800936 4.344317 0.000000 2.572735 5.661817 10.313627 9.803337 4.756841 3.470192 6.033750 5.111582 5.104539 2.184390 3.905580 2.167975 1.094593 3.430593 4.043003 4.778061 4.879969 6.283423 6.336945 7.278799 8.231854 7.364031 8.183559 9.414067 6.240243 6.913928 6.228494 4.574111 6.142694 5.292879 6.138625 4.569799 5.276200 2.493117 4.999306 0.000000 2.791197 4.915719 10.128601 10.560086 4.776812 3.455398 4.924181 5.735448 5.719282 3.908229 2.171654 2.190413 3.447011 1.094126 2.596910 4.118065 4.942391 5.952085 6.904156 6.353034 8.346195 8.037903 7.570448 9.698293 4.671412 6.026012 4.646837 6.057527 6.701109 5.506316 6.685220 6.045913 5.474766 5.004299 2.462928 4.345371 0.000000 2.124148 2.619499 8.398723 8.727239 6.630356 5.163844 7.023430 7.605576 7.266596 5.076288 4.176975 2.740565 4.059194 2.829235 1.107664 2.182280 2.772053 3.795257 4.821237 4.367989 6.429731 6.047551 5.693503 7.865645 6.925362 8.118080 6.652780 7.690121 8.627380 7.492390 8.326924 7.349248 6.884888 6.071275 4.675859 4.501352 2.341719 0.000000 2.122705 3.936455 10.099054 10.282588 6.703247 5.228836 7.098899 7.371939 7.647245 5.130792 4.240867 2.778587 4.099129 2.882945 1.108805 2.185913 3.509161 5.265911 6.146877 6.006090 8.027361 7.482111 7.365539 9.487877 6.760943 8.198326 6.963059 7.446037 8.433545 7.017315 8.675591 7.731426 7.504380 6.125021 4.741499 4.528142 2.387631 1.807991 0.000000 2.603934 3.373758 9.619987 9.327885 8.337205 6.797150 9.061245 8.866678 9.059593 6.187834 6.170698 3.962395 4.837245 4.803858 2.162523 1.106151 2.154402 4.586345 5.016970 5.752410 7.305251 6.421485 7.006858 8.744318 8.860690 10.139919 8.987140 8.647945 9.970365 8.617426 10.143374 8.856278 8.952117 6.946623 6.912019 4.671335 4.657230 3.088374 2.533899 0.000000 3.370779 2.605199 8.895589 8.989933 8.864360 7.341159 9.341701 9.613713 9.585916 7.011988 6.435047 4.590494 5.759409 5.021490 2.161422 1.105979 2.164099 3.952487 4.802362 4.815422 6.750512 6.156927 6.165831 8.221106 9.113745 10.445658 9.082387 9.568633 10.690010 9.360937 10.664018 9.544681 9.307826 7.909383 6.966485 5.836643 4.517330 2.554644 2.475122 1.787649 0.000000 3.909354 2.121989 7.542520 7.088577 9.565541 8.043962 10.336836 10.318265 9.952792 7.346076 7.482101 5.250608 5.984466 6.141350 3.510432 2.187975 1.107990 2.776115 2.879782 4.095099 5.192671 4.226161 5.128039 6.574180 10.343552 11.400037 10.077277 10.047537 11.390858 10.284793 11.058959 9.664882 9.639700 8.016347 8.232001 5.663483 5.999065 3.816913 4.354196 2.466681 2.543874 0.000000 2.577574 2.126306 7.498110 7.036981 7.918296 6.428904 8.786239 8.696235 8.210340 5.659719 6.026926 3.762678 4.331193 4.795602 2.754666 2.179032 1.106489 2.750045 2.834801 4.073000 5.148639 4.177117 5.095040 6.526405 8.897475 9.817760 8.555468 8.396483 9.747405 8.767087 9.314176 7.880866 7.914103 6.291893 6.870383 4.010712 4.899478 3.018578 3.798488 2.554579 3.086715 1.811352 0.000000 4.870979 2.780878 5.830456 4.965525 9.719624 8.326069 10.610138 10.593929 9.727837 7.511601 8.011612 5.911187 6.293196 6.878914 4.931483 4.114470 2.594078 2.195587 1.093182 3.461438 3.442456 2.166331 3.930196 4.654688 10.862191 11.590980 10.264852 10.236967 11.589132 10.807396 10.798727 9.313395 9.294437 7.995215 8.817431 5.846049 6.955157 4.909853 5.988770 4.510472 4.658971 2.388436 2.338939 0.000000 5.670916 2.560403 4.847795 5.862244 9.547590 8.284531 9.820959 10.816984 9.676243 8.192451 7.419070 6.305815 7.285524 6.385543 4.896146 4.761779 4.040015 2.168752 3.444798 1.093935 3.452088 3.919154 2.182710 4.720256 9.986912 10.806030 9.113640 10.902586 11.721963 10.956366 10.669983 9.739709 8.927979 9.026546 7.728298 7.511339 5.913730 4.044366 5.683700 5.818597 4.635109 4.515668 4.505706 4.353159 0.000000 7.083037 4.658850 4.051304 2.571247 11.168447 9.934392 12.036674 12.167363 10.870474 9.160479 9.719946 7.902154 8.134552 8.758245 7.175882 6.506046 4.980783 3.440136 2.179090 3.920422 2.166172 1.095084 3.436749 2.665819 12.455651 12.930235 11.569417 11.804611 13.067558 12.548514 11.862394 10.423094 10.290582 9.520330 10.463519 7.700119 8.861441 6.916176 8.262474 6.998602 6.938385 4.772027 4.718797 2.504599 5.014137 0.000000 7.670955 4.551007 2.419450 4.018555 11.033022 9.914442 11.364329 12.374863 10.834911 9.737954 9.256579 8.217536 8.935934 8.396317 7.172422 6.952069 5.879593 3.439609 3.930235 2.172036 2.176633 3.438942 1.093256 2.761847 11.719363 12.247757 10.579689 12.396714 13.197849 12.691729 11.755440 10.813515 9.971965 10.409970 9.584978 9.037979 8.093460 6.354927 8.066641 7.920935 6.944086 6.131668 6.101135 5.023325 2.528215 4.331457 0.000000 10.276019 7.343990 0.994308 2.372939 13.275019 12.288853 13.764714 14.584603 12.754825 11.928865 11.904574 10.794468 11.201019 11.168967 10.067192 9.718994 8.387891 5.989565 5.688256 5.175726 3.252819 4.439527 3.773959 1.962718 14.297374 14.538154 12.996439 14.467631 15.329035 15.075179 13.587924 12.563655 11.874320 12.373835 12.327944 11.101679 11.066117 9.366148 11.067041 10.539068 9.858092 8.415940 8.369114 6.599572 5.839352 4.585916 3.384715 0.000000 0.3618866 0.0728863 0.0655084 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= 263 263 264 264 264 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 13950 LenP2D= 42426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.87D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 260 260 261 261 261 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1075.53622981750 -1075.70929630412 -0.173066486620 -1075.89626760533 -0.186971301209 -1074.70772743797 1.188540167358 -1075.88398902464 -1.176261586677 -1076.02049458627 -0.136505561630 -1076.02102878341 -0.000534197136 -1076.02138611023 -0.000357326823 -1076.02147341098 -0.000087300748 -1076.02133545519 0.000137955789 -1076.02133427587 0.000001179322 -1076.02133623794 -0.000001962069 -1076.02133627211 -0.000000034166 -1076.02133633987 -0.000000067761 -1076.02133634255 -0.000000002688 -1076.02133634283 -0.000000000276 -1076.02133634286 -0.000000000025 -1076.02133634282 0.000000000030 -1076.02133634 18 1.071792351996e+03 -6.224314991342e+03 2.219015131522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03405378e+00 7.11036184e-01 -3.47250576e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009702787 0.005584494 0.003097856 0.011006074 0.006802006 -0.002233131 -0.004461060 0.004365960 -0.030948861 -0.022180751 -0.032424968 0.060663966 0.002972246 -0.002096956 -0.002436956 0.007897824 -0.005987709 0.000193275 -0.000275799 0.000206832 0.000207049 0.002453455 0.000902228 0.001215153 -0.000347537 -0.002734403 0.001176136 0.003173043 -0.002440954 0.006581162 0.001995164 -0.001213577 -0.008532073 -0.001276406 0.000387851 0.011915717 0.002299695 -0.001631820 -0.001890702 -0.000762397 0.000646213 -0.003029377 -0.000868022 0.003804979 0.008384684 0.001964971 0.012865899 0.001021813 -0.000355569 0.004150423 -0.007611120 -0.003716596 -0.000179345 -0.011248168 0.002769987 0.001010575 0.003940527 -0.000440730 -0.000736449 0.001647457 -0.003086072 -0.003271697 0.003535249 -0.005407808 -0.006001816 0.007353789 -0.007101634 -0.002433836 -0.011748910 0.014015313 0.020515836 -0.038409744 0.001671217 0.006111711 -0.003688756 0.004973144 -0.003763343 0.002792757 -0.005324461 -0.003303170 -0.003857075 -0.002392603 0.001362802 0.006525138 0.006015418 -0.005620231 -0.000148345 0.001021955 0.005649711 -0.003610941 0.007140688 -0.004030074 -0.000199133 -0.002028081 0.001779510 0.006499396 -0.005065941 -0.002551845 -0.003615120 0.000855392 -0.000676087 0.002923358 0.001574106 -0.001185668 -0.001357023 -0.003011676 0.002176488 0.003293511 -0.003213386 0.002634082 -0.005738267 -0.002578271 0.001012815 -0.004601916 -0.000586572 0.002096364 -0.004680145 0.002541792 -0.003643480 -0.003946944 -0.002207960 -0.003891714 0.003747061 0.000841260 0.000986158 0.004538261 0.002403583 0.001390549 0.003865058 0.002762000 0.001165260 0.004645118 0.002235550 0.002243492 -0.001893524 -0.000945955 -0.000482410 -0.000911983 0.000276235 -0.000244462 0.001746119 0.002477965 0.000693780 0.004828604 0.060663966 0.008629675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1076.03611361026 -1076.03635794104 -0.000244330785 -1076.03635791536 0.000000025679 -1076.03664830042 -0.000290385063 -1076.03664165541 0.000006645011 -1076.03664970338 -0.000008047963 -1076.03664963637 0.000000067008 -1076.03664983967 -0.000000203301 -1076.03664984371 -0.000000004040 -1076.03664984414 -0.000000000432 -1076.03664984420 -0.000000000060 -1076.03664984423 -0.000000000033 -1076.03664984 12 1.070666915209e+03 -6.226680017438e+03 2.220933647617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805125 -18.802922 -18.790082 -18.756463 -10.030189 -9.980865 -9.964241 -9.959776 -9.958015 -9.924160 -9.921282 -9.919660 -9.918244 -9.917373 -9.917338 -9.914312 -9.903839 -9.902904 -9.901170 -9.900830 -9.899871 -9.881012 -9.879883 -9.879473 -1.006697 -0.981596 -0.965194 -0.925547 -0.790782 -0.777680 -0.743285 -0.729128 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6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13232 0.85937 0.94148 0.91304 1.14267 1.15782 1.13199 0.34320 0.33569 0.32870 1.13232 0.85935 0.94352 0.91031 1.14624 1.14975 1.13510 0.34010 0.33054 0.32520 1.13236 0.85939 0.95224 0.89315 1.16008 1.14882 1.13577 0.39622 0.38879 0.37906 1.13253 0.85917 0.97465 0.85785 1.11339 1.14015 1.12132 0.35136 0.40029 0.31077 1.17439 0.81397 0.72524 0.51573 0.85038 0.85083 0.86001 0.03904 0.02913 0.00685 1.17441 0.81392 0.75181 0.42997 0.84595 0.83105 0.89928 0.00259 0.02429 -0.27342 1.17426 0.81424 0.72382 0.71449 0.90669 0.91767 0.87788 0.22679 0.23807 0.15332 1.17429 0.81426 0.72594 0.69902 0.88600 0.91682 0.89196 0.17679 0.22642 0.18895 1.17429 0.81426 0.72596 0.69895 0.91422 0.86373 0.91691 0.20983 0.14637 0.23425 1.17438 0.81403 0.75149 0.54059 0.85468 0.83821 0.92171 0.13556 0.19976 0.14756 1.17438 0.81395 0.74702 0.59430 0.85599 0.83056 0.92735 0.15234 0.15228 0.17646 1.17445 0.81402 0.77503 0.30976 0.78181 0.79811 0.95351 0.06474 0.06294 -0.09393 1.17433 0.81407 0.74629 0.56520 0.87394 0.84398 0.91292 0.17030 0.16508 0.15696 1.17431 0.81408 0.74385 0.54068 0.86909 0.86292 0.90798 0.13138 0.20218 0.12520 1.17440 0.81417 0.74549 0.62478 0.90891 0.88642 0.79111 0.12542 0.12388 0.09040 1.17425 0.81413 0.72381 0.65063 0.86013 0.89196 0.92857 0.06767 0.14996 0.19153 1.17442 0.81415 0.74689 0.62933 0.91518 0.89370 0.77442 0.13217 0.12884 0.08666 1.17449 0.81402 0.78167 0.29491 0.77799 0.78418 0.95958 0.06843 0.06798 -0.10186 1.17431 0.81414 0.74681 0.52753 0.86574 0.86290 0.91393 0.11765 0.17410 0.13517 1.17434 0.81410 0.74853 0.55231 0.87033 0.84569 0.91555 0.15583 0.14913 0.14388 1.17430 0.81402 0.75179 0.43813 0.85599 0.85073 0.92137 0.05764 0.09845 -0.21123 1.17441 0.81396 0.75335 0.58674 0.84573 0.81602 0.93808 0.15454 0.14398 0.12907 1.17441 0.81402 0.75602 0.55668 0.83810 0.82745 0.93641 0.10555 0.15292 0.14086 1.17464 0.81386 0.80636 0.23600 0.84230 0.80811 0.78908 0.15884 0.16158 0.10136 0.51161 0.27288 0.51140 0.27163 0.51160 0.27228 0.51318 0.27253 0.51105 0.28231 0.51069 0.26707 0.51110 0.28268 0.51317 0.27242 0.51061 0.26616 0.51787 0.25485 0.51878 0.23687 0.51296 0.24365 0.51716 0.23867 0.51144 0.25813 0.51502 0.26932 0.50816 0.27302 0.50849 0.27416 0.51492 0.26443 0.51064 0.24695 0.51577 0.22849 0.51141 0.23600 0.51026 0.22059 0.51161 0.21325 0.47329 0.14532 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 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.286291 -0.272448 -0.445871 -0.261484 0.134435 0.500150 -0.747248 -0.700451 -0.698769 -0.377971 -0.424617 0.359554 -0.423069 -0.371672 -0.284986 -0.452655 -0.295766 0.378603 -0.332262 -0.369696 0.248807 -0.355868 -0.302433 0.107865 0.215509 0.216975 0.216120 0.214298 0.206641 0.222242 0.206217 0.214414 0.223230 0.227284 0.244357 0.243386 0.244161 0.230430 0.215660 0.218821 0.217343 0.220641 0.242412 0.255739 0.252592 0.269150 0.275135 0.381387 0.00000 1.02617547e+00 8.42655982e-01 -4.36088443e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6083 2.1418 -1.1084 3.5523 -157.1629 -133.3855 -135.7198 -8.4449 4.1035 2.9455 -15.0735 8.7039 6.3696 -8.4449 4.1035 2.9455 213.5686 28.0605 50.9392 2.8490 -30.7372 -61.2790 13.6743 -1.2140 0.7633 -59.0473 -17817.1466 -2804.7456 -1199.0047 294.2054 -380.5996 414.0099 57.3877 -990.8555 -8.4432 -3158.5737 -2991.3486 -703.8150 316.2203 -241.1307 133.3133 0 -1076.0366498 4.412E-9 3.051E-5 -11.2067864,6.4711436,4.7356428,-6.2785859,3.0508661,2.1899396 C01 [X(C20H24O4)] 1.0261755 0.842656 -0.4360884 @ 0.000034554 0.000089791 0.000041129 0.000031171 0.000057233 -0.000028580 0.000026295 0.000032610 -0.000011370 -0.000045039 -0.000011487 0.000030887 0.000065537 0.000038100 0.000048763 -0.000032649 -0.000008381 -0.000015775 -0.000013329 0.000016684 -0.000017150 -0.000009975 -0.000009775 -0.000013659 -0.000055606 -0.000037450 -0.000001851 -0.000041998 0.000031077 -0.000003016 -0.000036127 0.000014562 -0.000002334 -0.000028744 -0.000043588 0.000005036 0.000076215 -0.000038192 -0.000067320 0.000051141 -0.000054713 0.000033931 -0.000063116 -0.000025913 0.000021264 -0.000012911 -0.000022369 0.000029083 -0.000043560 0.000027302 -0.000073922 0.000054499 -0.000025268 -0.000004145 -0.000039757 -0.000025137 -0.000032216 -0.000060412 -0.000016385 0.000080596 0.000038168 0.000049117 -0.000060265 0.000030490 0.000024483 0.000036707 -0.000007088 -0.000000739 0.000023903 0.000049368 -0.000002490 -0.000043050 -0.000032706 0.000025146 -0.000006035 0.000010763 -0.000011038 0.000010345 0.000010249 -0.000027133 0.000000546 0.000008317 -0.000008599 0.000011039 0.000005724 -0.000021887 -0.000011289 -0.000005177 0.000001716 -0.000002527 0.000018425 -0.000005053 0.000004852 -0.000006183 0.000018555 0.000010030 0.000002245 -0.000000747 -0.000003453 -0.000000490 0.000000196 0.000011043 0.000012663 0.000016341 0.000007724 -0.000011951 0.000009132 0.000020866 0.000009365 0.000030773 -0.000018793 0.000011045 0.000014733 -0.000060717 0.000017414 -0.000054214 -0.000006526 0.000012226 0.000000229 -0.000006100 -0.000006857 -0.000006548 -0.000013738 0.000008213 -0.000038566 0.000011313 -0.000018964 -0.000015722 0.000053526 0.000010888 0.000022797 0.000023847 0.000007057 0.000005860 -0.000017869 0.000009247 0.000014783 -0.000000814 0.000001844 -0.000002144 -0.000008660 -0.000040483 -0.000027680 0.000014742 304.2115999999998 AuxInfo=1/0/N:7,8,9,16,22,23,10,11,19,20,13,14,17,15,21,6,18,12,24,5,3,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48OOOO1CC3CCCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s1;s10s12;s11s12;s1;s15;s2s16;s2;s18;s18;;s19s21;s20s21;s3s4s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s16;s16;s17;s17;s19;s20;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000289322 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:7,8,9,16,22,23,10,11,19,20,13,14,17,15,21,6,18,12,24,5,3,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48OOOO1CC3CCCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s1;s10s12;s11s12;s1;s15;s2s16;s2;s18;s18;;s19s21;s20s21;s3s4s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s16;s16;s17;s17;s19;s20;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18125.inp" -scrdir="/scratch/" chk=000289322-Freq.chk nprocshared=4 mem=7GB #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 000289322 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000187 0.000052 0.061753 0.024774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.260564e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1859.0428099005 288 672 288 88 88 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 48 48 48 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 0 304.2115999999998 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0.000000 3.370780 2.605199 8.895590 8.989933 8.864360 7.341159 9.341701 9.613712 9.585916 7.011987 6.435047 4.590494 5.759409 5.021491 2.161422 1.105979 2.164099 3.952486 4.802362 4.815423 6.750513 6.156927 6.165832 8.221106 9.113745 10.445658 9.082386 9.568633 10.690010 9.360936 10.664018 9.544681 9.307826 7.909383 6.966484 5.836643 4.517329 2.554644 2.475122 1.787649 0.000000 3.909354 2.121989 7.542520 7.088577 9.565542 8.043963 10.336836 10.318265 9.952793 7.346076 7.482101 5.250608 5.984467 6.141351 3.510432 2.187975 1.107991 2.776115 2.879782 4.095100 5.192672 4.226161 5.128039 6.574180 10.343552 11.400038 10.077277 10.047537 11.390858 10.284793 11.058959 9.664882 9.639700 8.016348 8.232001 5.663484 5.999065 3.816914 4.354195 2.466681 2.543874 0.000000 2.577574 2.126306 7.498110 7.036981 7.918296 6.428904 8.786239 8.696234 8.210340 5.659718 6.026926 3.762678 4.331193 4.795602 2.754665 2.179031 1.106489 2.750045 2.834801 4.073000 5.148640 4.177117 5.095040 6.526405 8.897475 9.817760 8.555468 8.396483 9.747405 8.767086 9.314175 7.880866 7.914103 6.291893 6.870382 4.010712 4.899478 3.018578 3.798488 2.554579 3.086716 1.811352 0.000000 4.870980 2.780879 5.830456 4.965525 9.719625 8.326070 10.610138 10.593929 9.727837 7.511601 8.011612 5.911187 6.293197 6.878915 4.931483 4.114470 2.594079 2.195587 1.093182 3.461438 3.442456 2.166330 3.930196 4.654687 10.862192 11.590981 10.264852 10.236968 11.589132 10.807396 10.798727 9.313395 9.294437 7.995215 8.817431 5.846050 6.955157 4.909854 5.988770 4.510472 4.658971 2.388436 2.338940 0.000000 5.670917 2.560404 4.847796 5.862244 9.547591 8.284531 9.820960 10.816984 9.676243 8.192451 7.419070 6.305815 7.285525 6.385543 4.896147 4.761779 4.040015 2.168752 3.444798 1.093935 3.452088 3.919153 2.182711 4.720256 9.986913 10.806031 9.113641 10.902587 11.721964 10.956366 10.669983 9.739709 8.927979 9.026546 7.728298 7.511340 5.913730 4.044367 5.683700 5.818598 4.635109 4.515669 4.505707 4.353159 0.000000 7.083037 4.658850 4.051304 2.571246 11.168447 9.934393 12.036675 12.167363 10.870474 9.160479 9.719946 7.902154 8.134553 8.758245 7.175882 6.506046 4.980783 3.440136 2.179091 3.920422 2.166172 1.095084 3.436749 2.665819 12.455652 12.930236 11.569417 11.804611 13.067559 12.548513 11.862393 10.423094 10.290582 9.520330 10.463518 7.700119 8.861441 6.916176 8.262474 6.998602 6.938386 4.772027 4.718798 2.504599 5.014137 0.000000 7.670956 4.551007 2.419450 4.018555 11.033023 9.914443 11.364330 12.374863 10.834912 9.737954 9.256579 8.217536 8.935935 8.396317 7.172423 6.952069 5.879594 3.439610 3.930235 2.172036 2.176633 3.438942 1.093256 2.761848 11.719364 12.247758 10.579690 12.396715 13.197850 12.691730 11.755440 10.813515 9.971965 10.409970 9.584978 9.037980 8.093460 6.354927 8.066642 7.920936 6.944087 6.131668 6.101136 5.023325 2.528216 4.331457 0.000000 10.276019 7.343990 0.994307 2.372939 13.275019 12.288853 13.764714 14.584603 12.754825 11.928864 11.904573 10.794467 11.201019 11.168967 10.067192 9.718993 8.387891 5.989565 5.688256 5.175725 3.252818 4.439527 3.773958 1.962718 14.297374 14.538154 12.996439 14.467631 15.329035 15.075178 13.587923 12.563654 11.874319 12.373835 12.327943 11.101679 11.066116 9.366148 11.067040 10.539068 9.858092 8.415939 8.369114 6.599571 5.839351 4.585916 3.384714 0.000000 C20H24O4 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 0 304.2115999999998 AuxInfo=1/0/N:7,8,9,16,22,23,10,11,19,20,13,14,17,15,21,6,18,12,24,5,3,4,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48OOOO1CC3CCCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s1;s10s12;s11s12;s1;s15;s2s16;s2;s18;s18;;s19s21;s20s21;s3s4s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s13;s14;s15;s15;s16;s16;s17;s17;s19;s20;s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3618866 0.0728863 0.0655084 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= 18528 NPrTT= 94104 LenC2= 13950 LenP2D= 42426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.87D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 258 258 260 260 261 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1075.56886187531 -1075.73022607683 -0.161364201521 -1075.85898808148 -0.128762004656 -1074.80136466379 1.057623417698 -1075.93245563798 -1.131090974194 -1076.02964293467 -0.097187296688 -1076.03530137947 -0.005658444798 -1076.03622991454 -0.000928535077 -1076.03635987772 -0.000129963182 -1076.03637794970 -0.000018071977 -1076.03656407874 -0.000186129043 -1076.03656259241 0.000001486334 -1076.03656464011 -0.000002047702 -1076.03656461713 0.000000022979 -1076.03656468630 -0.000000069168 -1076.03656468947 -0.000000003170 -1076.03656468973 -0.000000000262 -1076.03656468972 0.000000000011 -1076.03656469 18 1.070667353979e+03 -6.226680754477e+03 2.220934025908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049400. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 4.25D+02 1.25D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.37D+02 2.08D+00. 144 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 4.90D-01 9.70D-02. 144 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 2.61D-04 1.85D-03. 82 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 3.37D-08 2.33D-05. 10 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 4.68D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.69D-15 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 671 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.806 -15.743 224.705 -9.104 1.005 210.721 420.469 -44.292 384.632 -38.627 11.012 455.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4471.200S 2018-04-13T15:53:58.000+02:00 -18.80512 -18.80292 -18.79007 -18.75647 -10.03019 -9.98086 -9.96424 -9.95977 -9.95802 -9.92415 -9.92128 -9.91965 -9.91824 -9.91736 -9.91734 -9.91431 -9.90382 -9.90290 -9.90117 -9.90082 -9.89987 -9.88101 -9.87988 -9.87947 -1.00670 -0.98159 -0.96519 -0.92555 -0.79078 -0.77768 -0.74328 -0.72912 -0.69791 -0.69206 -0.67540 -0.66176 -0.63342 -0.61425 -0.61142 -0.59521 -0.57737 -0.55269 -0.54524 -0.53352 -0.52457 -0.49664 -0.49057 -0.48106 -0.46679 -0.44689 -0.43348 -0.42387 -0.41895 -0.41265 -0.41017 -0.39927 -0.39693 -0.39179 -0.38771 -0.38664 -0.37769 -0.37290 -0.36751 -0.36335 -0.35803 -0.35262 -0.34688 -0.34275 -0.33300 -0.33212 -0.32709 -0.32386 -0.31774 -0.31522 -0.31495 -0.29373 -0.28981 -0.28700 -0.28364 -0.27928 -0.27086 -0.26739 -0.26428 -0.23998 -0.22730 -0.22315 -0.20834 -0.18728 -0.08120 -0.04820 -0.03482 -0.02133 0.00980 0.03818 0.04550 0.05163 0.07616 0.08278 0.09304 0.09527 0.09921 0.10029 0.10649 0.10890 0.12046 0.12258 0.12467 0.13267 0.14511 0.14666 0.14753 0.14885 0.15132 0.15467 0.15630 0.15908 0.16433 0.16757 0.16860 0.17238 0.17812 0.17894 0.18267 0.18596 0.18926 0.19739 0.20246 0.21180 0.21223 0.21401 0.22110 0.22536 0.23498 0.23969 0.24328 0.25259 0.26584 0.27109 0.27559 0.28041 0.28191 0.28848 0.28980 0.29478 0.30129 0.30266 0.30691 0.30842 0.31631 0.32193 0.32718 0.32832 0.33465 0.34582 0.35266 0.35645 0.36035 0.36312 0.36968 0.37309 0.37564 0.38257 0.38856 0.39196 0.39307 0.39433 0.39734 0.40174 0.40807 0.41181 0.41628 0.42247 0.42529 0.43340 0.43390 0.43682 0.44026 0.44878 0.45319 0.45944 0.46955 0.48106 0.48679 0.49412 0.49825 0.50443 0.50865 0.51744 0.53247 0.53793 0.57370 0.58860 0.59904 0.61312 0.62131 0.62652 0.62911 0.63946 0.64690 0.66002 0.66167 0.66706 0.69540 0.70360 0.72297 0.73916 0.76353 0.79269 0.79471 0.81231 0.82209 0.83646 0.83852 0.84845 0.85231 0.86655 0.88483 0.88873 0.90819 0.92436 0.92602 0.94591 0.95472 0.95559 0.95944 0.97196 0.98409 0.99221 1.02851 1.04142 1.04726 1.05720 1.05995 1.06790 1.08710 1.08950 1.10263 1.11141 1.11182 1.11650 1.13983 1.14302 1.14982 1.15562 1.16640 1.17207 1.20754 1.21702 1.23459 1.24220 1.26138 1.28952 1.30591 1.31732 1.33226 1.35269 1.40016 1.45256 1.47157 1.50963 1.58243 1.72692 1.78380 1.83036 22.25236 22.32065 22.46863 22.47513 22.54000 22.55509 22.56236 22.56477 22.58005 22.59320 22.63456 22.63609 22.64269 22.64989 22.66670 22.71191 22.71836 22.73309 22.76794 22.79731 41.46631 41.55019 41.55311 41.57321 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 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.286344 -0.272489 -0.445889 -0.261483 0.134287 0.500444 -0.747097 -0.700484 -0.698652 -0.378102 -0.424709 0.359646 -0.423024 -0.371799 -0.284927 -0.452813 -0.295398 0.378695 -0.332356 -0.369689 0.248806 -0.355953 -0.302372 0.107913 0.215481 0.216961 0.216095 0.214297 0.206659 0.222241 0.206194 0.214371 0.223217 0.227297 0.244342 0.243375 0.244175 0.230430 0.215649 0.218837 0.217354 0.220545 0.242311 0.255722 0.252585 0.269161 0.275111 0.381379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.286344 -0.272489 -0.064510 -0.261483 0.134287 0.500444 -0.098561 -0.057286 -0.054871 -0.150805 -0.180367 0.359646 -0.179648 -0.127623 0.161151 -0.016622 0.167458 0.378695 -0.076634 -0.117104 0.248806 -0.086791 -0.027261 0.107913 0.00000 -9.35515032e-01 8.50659537e-01 5.95289316e-01 2.79806104e+02 -1.57432894e+01 2.24705077e+02 -9.10373532e+00 1.00492278e+00 2.10721457e+02 -7.8478 -0.0007 -0.0004 0.0006 2.1091 5.4485 9.8891 20.8151 23.4876 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0288 20.8021 23.4274 32.3256 52.1177 67.8057 78.7822 85.4793 108.4970 127.9380 135.7190 184.7626 193.1741 203.3961 212.0742 226.5681 244.9299 254.5897 277.6704 288.4236 305.2437 318.3897 326.3004 350.7735 379.0918 413.3757 416.5811 417.8976 427.8057 432.8399 458.7860 482.3294 498.3596 503.5483 536.7023 549.1025 583.8411 584.3290 626.3709 633.3194 659.6660 684.3705 699.3672 736.4700 756.1172 761.2888 799.7175 814.8921 827.5462 834.5075 835.7918 847.7067 854.8829 897.0469 917.6429 933.6674 938.0705 941.3718 944.3006 958.8843 964.0439 978.5481 986.8439 993.8927 1002.0820 1018.8733 1020.7029 1025.7435 1048.0176 1086.6104 1111.3102 1118.2068 1122.8212 1124.6669 1150.1344 1183.0522 1184.9254 1201.9270 1202.8801 1204.2556 1216.3978 1225.6730 1236.9470 1272.4395 1285.6990 1302.4869 1308.4752 1322.1141 1355.4835 1363.2478 1371.1017 1374.9629 1376.7212 1381.4288 1385.2422 1403.0774 1415.3412 1431.2745 1436.8836 1459.6660 1465.2255 1467.7279 1470.3120 1477.1306 1479.6783 1485.9583 1495.9052 1499.8982 1504.8435 1574.0553 1581.1676 1619.8062 1622.7437 1641.2719 2968.1273 2971.2969 2971.5353 2977.1064 2977.9934 3009.5949 3035.0829 3050.5926 3065.6982 3066.8615 3068.6629 3073.5790 3075.3007 3077.2895 3080.3184 3128.5149 3144.9624 3151.5673 3159.9439 3159.9729 3166.9688 3173.6481 3182.7078 3534.1034 5.9584 3.3375 4.6198 5.6076 4.3213 4.4420 5.9980 5.6383 4.9415 3.9016 5.6018 3.1497 2.7570 1.3488 3.0532 3.3524 2.4724 1.1564 2.5733 5.7758 1.1027 2.5415 3.5530 2.4977 2.7352 2.9778 2.9852 3.4849 5.0023 3.6249 2.9423 3.1089 2.7346 5.6382 3.1188 2.3195 3.0427 1.3921 6.9151 6.7590 4.2540 3.5797 4.3522 3.6320 4.6243 3.0677 4.7441 1.3560 1.3727 2.2750 1.6280 2.1617 1.7531 3.1970 1.7592 1.6511 1.5227 1.4479 1.6764 3.3531 1.3594 1.3626 1.3509 4.2161 2.8198 2.7757 1.4284 1.3766 2.1037 1.8529 2.2992 1.3260 1.5309 1.9758 1.6089 1.4389 1.2996 1.1245 1.1690 2.7728 2.6142 2.4063 3.3250 3.1508 1.1516 1.2884 1.2925 2.9492 1.4044 3.1158 1.9825 1.2236 1.1932 2.3155 1.8935 1.2042 3.5460 4.3275 1.0924 1.0509 1.0496 1.0867 1.1417 1.1287 1.0706 1.0567 1.1225 2.3900 1.8994 7.5694 6.9679 6.2910 6.3848 8.4368 1.0566 1.0348 1.0347 1.0359 1.0567 1.0639 1.1047 1.1058 1.0999 1.0998 1.1005 1.1020 1.0984 1.0995 1.0991 1.0875 1.0866 1.0886 1.0921 1.0917 1.0954 1.0955 1.0972 1.0641 0.0002 0.0009 0.0015 0.0035 0.0069 0.0120 0.0219 0.0243 0.0343 0.0376 0.0608 0.0634 0.0606 0.0329 0.0809 0.1014 0.0874 0.0442 0.1169 0.2831 0.0605 0.1518 0.2229 0.1811 0.2316 0.2998 0.3052 0.3586 0.5394 0.4001 0.3649 0.4261 0.4001 0.8423 0.5293 0.4120 0.6111 0.2800 1.5985 1.5973 1.0907 0.9878 1.2542 1.1607 1.5577 1.0475 1.7876 0.5305 0.5539 0.9334 0.6700 0.9153 0.7548 1.5158 0.8728 0.8480 0.7895 0.7560 0.8807 1.8165 0.7444 0.7687 0.7751 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