Gaussian 09 GINC-KIMIK2063 CBGUSER 000189297 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:18,11,22,21,20,19,17,15,12,14,10,16,6,13,7,4,8,3,9,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40OOC3C3CC3C3C3CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s7;s2s5;s3s8;s6;s4;s8;s9s12;s7;s13;s15s16;s11;s13;s16;s19;s20s21;s5;s9;s10;s11;s11;s12;s14;s15;s17;s18;s18;s18;s19;s1;s20;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19496.inp" -scrdir="/scratch/" chk=000189297.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 000189297 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 5 36 9 38 4 5 10 6 12 9 23 7 11 8 15 10 13 14 24 25 18 26 27 14 28 16 19 29 17 30 17 20 31 32 33 34 21 35 22 37 22 39 40 1.4388 0.9841 1.4264 0.9943 1.4279 1.5115 1.3788 1.3944 1.4725 1.5539 1.1153 1.431 1.5088 1.4148 1.4489 1.4196 1.4581 1.5051 1.1174 1.0931 1.5282 1.1102 1.1115 1.3384 1.0918 1.4142 1.4217 1.0887 1.3565 1.0924 1.4458 1.4209 1.0899 1.0967 1.0955 1.0975 1.3807 1.0916 1.3804 1.089 1.4149 1.0891 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 4 4 5 3 3 6 1 1 1 3 3 9 4 4 7 6 6 8 7 7 10 2 2 2 5 5 14 3 3 8 6 6 6 18 18 26 4 4 14 8 8 16 9 9 12 7 7 17 13 13 17 15 15 16 11 11 11 32 32 33 13 13 21 16 16 22 19 19 22 20 20 21 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 38 5 10 10 6 12 12 3 9 23 9 23 23 7 11 11 8 15 15 10 13 13 5 14 24 14 24 24 8 25 25 18 26 27 26 27 27 14 28 28 16 19 19 12 29 29 17 30 30 17 20 20 16 31 31 32 33 34 33 34 34 21 35 35 22 37 37 22 39 39 21 40 40 110.3461 109.8366 119.8177 120.6024 119.5586 119.6054 118.1135 122.2811 110.8259 107.37 102.1522 112.4319 113.0252 110.4252 119.8958 120.5878 119.5152 120.0292 121.3484 118.6224 118.9932 120.0115 120.9953 109.1283 110.485 103.4393 111.5933 111.4885 110.4083 120.8613 120.1849 118.9529 111.0908 110.7058 110.457 110.0753 109.8964 104.4186 122.0476 116.6716 121.2803 119.3952 122.0229 118.5818 121.2784 115.0635 123.6525 121.6306 117.8343 120.5349 119.3858 119.8636 120.7506 120.9526 121.1775 117.8699 111.5927 111.2893 111.4692 107.683 106.8989 107.6828 120.8561 119.1095 120.0343 120.3843 119.09 120.5257 120.2938 120.4783 119.2279 120.0203 120.6776 119.3021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 38 38 38 5 5 10 10 4 4 4 10 10 10 4 4 5 5 3 3 12 12 3 3 6 6 1 1 1 3 3 3 23 23 23 4 4 11 11 4 4 4 7 7 7 6 6 15 15 6 6 8 8 7 7 13 13 7 7 10 10 2 2 5 5 24 24 6 6 6 26 26 26 27 27 27 4 4 28 28 8 8 19 19 8 8 16 16 7 7 30 30 13 13 20 20 13 13 17 17 13 13 35 35 16 16 37 37 19 19 39 39 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 9 9 9 4 4 4 4 5 5 5 5 5 5 10 10 10 10 6 6 6 6 12 12 12 12 9 9 9 9 9 9 9 9 9 7 7 7 7 11 11 11 11 11 11 8 8 8 8 15 15 15 15 10 10 10 10 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 3 9 23 5 14 24 6 12 6 12 1 9 23 1 9 23 8 25 8 25 7 11 7 11 14 28 14 28 2 14 24 2 14 24 2 14 24 8 15 8 15 18 26 27 18 26 27 10 13 10 13 17 30 17 30 3 25 3 25 16 19 16 19 12 29 12 29 12 29 32 33 34 32 33 34 32 33 34 9 29 9 29 17 20 17 20 21 35 21 35 16 31 16 31 15 31 15 31 22 37 22 37 22 39 22 39 21 40 21 40 20 40 20 40 -43.1492 79.9952 -163.8116 -39.8455 83.2058 -158.63 -179.6605 0.2886 -1.3476 178.6015 90.7315 -29.4398 -155.2909 -87.5992 152.2295 26.3785 0.8135 -178.8421 179.1308 -0.5248 0.9122 -179.4887 -179.0347 0.5644 15.3498 -164.4026 -164.7025 15.5451 43.5483 -78.8394 157.1837 165.6988 43.3111 -80.6658 -67.0524 170.5599 46.583 0.0328 179.9914 -179.5707 0.3879 -91.2654 31.3561 146.5142 88.3353 -149.0432 -33.8852 -0.5677 179.4417 179.4726 -0.518 -179.5674 0.6016 0.3918 -179.4392 0.1431 179.8029 -179.8664 -0.2066 0.2972 -179.6057 -179.6932 0.4039 -152.9694 27.8652 -31.3637 149.4708 93.2198 -85.9456 60.3664 -179.3139 -59.0786 -62.6188 57.7009 177.9362 -177.0884 -56.7687 63.4666 1.7279 -179.1803 -178.531 0.5608 0.0657 -179.9805 179.9719 -0.0743 179.9681 0.0761 0.0645 -179.8275 -0.0296 -179.9984 179.7968 -0.172 -0.2005 179.7693 179.8462 -0.184 0.0313 -179.979 179.9844 -0.0259 -0.0106 -179.9743 179.8804 -0.0833 0.0236 179.9987 -179.9659 0.0091 -0.0342 179.9903 179.9299 -0.0455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12499 LenP2D= 40280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.27D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00523 0.00729 0.00920 0.01180 0.01346 0.01374 0.01426 0.01550 0.01578 0.01598 0.01663 0.01696 0.01752 0.01781 0.01795 0.01856 0.01962 0.01988 0.02003 0.02018 0.02038 0.02076 0.02105 0.02111 0.02149 0.02210 0.02223 0.02266 0.03957 0.04072 0.04525 0.05413 0.05492 0.05539 0.05552 0.06320 0.07576 0.08273 0.09432 0.12853 0.13249 0.13581 0.15828 0.15994 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16027 0.16115 0.16235 0.16397 0.17213 0.19403 0.21158 0.21754 0.22003 0.22472 0.22684 0.23582 0.23842 0.24671 0.24812 0.24994 0.25113 0.25230 0.25999 0.28729 0.29473 0.30380 0.31129 0.31806 0.31928 0.32076 0.32328 0.32534 0.33421 0.33987 0.34116 0.34244 0.34489 0.34578 0.34670 0.34731 0.34830 0.34910 0.34923 0.34949 0.35079 0.35533 0.37318 0.37451 0.37846 0.39129 0.39563 0.40154 0.40711 0.41210 0.41890 0.42370 0.43533 0.44581 0.47304 0.48107 0.48420 0.49700 0.50572 0.51718 0.52004 0.55509 RFO step: Lambda=-8.51317595D-07. 1 2 3 0.00157293 0.00000170 0.00000000 0.00000139 0.00000028 0.00000028 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.83780 1.87633 2.77211 1.88729 2.72641 2.86887 2.63564 2.67890 2.79506 2.92643 2.08179 2.73041 2.88390 2.73144 2.73861 2.69513 2.76825 2.86788 2.09379 2.06792 2.93641 2.08549 2.08708 2.57985 2.06880 2.72560 2.70273 2.07086 2.61138 2.06587 2.72600 2.70049 2.07215 2.08846 2.08879 2.08748 2.64832 2.06715 2.64399 2.07204 2.69258 2.07015 2.06969 1.88861 1.83531 2.08561 2.10237 2.09336 2.08632 2.05371 2.14308 1.93962 1.87875 1.79495 1.97657 1.95146 1.91265 2.08803 2.10072 2.09441 2.10224 2.11671 2.06422 2.06066 2.09687 2.12566 1.91107 1.95537 1.83760 1.93270 1.90883 1.91566 2.12646 2.05775 2.09875 1.96940 1.92066 1.92259 1.90478 1.90539 1.83618 2.12907 2.07318 2.08093 2.08119 2.14648 2.05551 2.12014 2.03331 2.12929 2.12448 2.08419 2.07450 2.08073 2.09476 2.10770 2.11873 2.09801 2.06645 1.93737 1.93466 1.93916 1.88643 1.87549 1.88850 2.11879 2.09760 2.06679 2.10956 2.07252 2.10111 2.10246 2.08993 2.09079 2.08529 2.10280 2.09509 -0.71164 1.46203 -2.80218 -0.65350 1.49784 -2.70395 -3.07793 0.05136 -0.00155 3.12775 1.54966 -0.56766 -2.73879 -1.52707 2.63879 0.46766 -0.00985 -3.12887 3.06625 -0.05277 0.01989 -3.12936 -3.10875 0.02518 0.24265 -2.90272 -2.91167 0.22614 0.79174 -1.37294 2.79699 2.94297 0.77830 -1.33496 -1.14813 2.97038 0.85712 -0.02742 3.10718 3.12181 -0.02678 -1.62082 0.51129 2.52807 1.51309 -2.63799 -0.62121 0.01619 -3.12883 -3.11862 0.01954 3.13729 -0.01094 -0.01114 3.12381 0.00243 3.12093 -3.13568 -0.01718 -0.01463 3.12823 3.12340 -0.01692 -2.67936 0.49393 -0.54026 2.63302 1.56894 -1.54095 1.06343 -3.12303 -1.02250 -1.07758 1.01915 3.11968 -3.07583 -0.97910 1.12143 0.02718 3.13533 -3.11062 -0.00247 0.00092 -3.13953 3.14132 0.00087 3.13992 -0.00275 -0.00042 3.14009 -0.00258 3.13947 -3.13757 0.00449 0.00774 -3.13430 -3.13500 0.00614 -0.00074 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-0.00038 -0.00085 0.00075 0.00111 0.00021 0.00057 0.00006 0.00029 -0.00008 0.00059 0.00082 0.00045 0.00040 0.00024 -0.00014 -0.00031 -0.00067 -0.00033 -0.00106 -0.00071 -0.00106 -0.00136 -0.00068 -0.00099 -0.00098 -0.00109 -0.00143 -0.00174 -0.00185 -0.00219 -0.00125 -0.00136 -0.00170 0.00055 0.00129 0.00021 0.00095 0.00127 0.00163 0.00130 0.00162 0.00198 0.00164 0.00004 0.00002 -0.00068 -0.00069 -0.00005 0.00014 0.00067 0.00086 -0.00052 -0.00034 -0.00050 -0.00033 0.00028 0.00002 0.00027 0.00001 0.00202 0.00253 0.00213 0.00263 0.00285 0.00336 0.00007 0.00018 0.00005 -0.00015 -0.00005 -0.00018 0.00009 0.00020 0.00007 -0.00056 -0.00112 -0.00026 -0.00081 0.00018 -0.00009 0.00042 0.00016 0.00006 -0.00001 -0.00019 -0.00026 -0.00023 -0.00005 -0.00041 -0.00024 -0.00021 -0.00038 0.00006 -0.00012 0.00000 0.00005 -0.00027 -0.00021 0.00008 -0.00002 0.00014 0.00005 -0.00012 -0.00002 -0.00018 -0.00008 0.00008 -0.00002 0.00018 0.00008 2.83852 1.87618 2.77165 1.88692 2.72654 2.86871 2.63561 2.67873 2.79539 2.92692 2.08165 2.73048 2.88382 2.73113 2.73884 2.69551 2.76879 2.86791 2.09371 2.06782 2.93606 2.08564 2.08713 2.57959 2.06881 2.72529 2.70307 2.07101 2.61112 2.06594 2.72636 2.70060 2.07218 2.08860 2.08887 2.08761 2.64824 2.06711 2.64396 2.07206 2.69281 2.07017 2.06975 1.88854 1.83501 2.08557 2.10245 2.09330 2.08634 2.05373 2.14305 1.93868 1.87875 1.79525 1.97722 1.95156 1.91248 2.08801 2.10095 2.09421 2.10231 2.11647 2.06438 2.06071 2.09680 2.12567 1.91108 1.95540 1.83695 1.93279 1.90940 1.91559 2.12627 2.05813 2.09857 1.96900 1.92082 1.92276 1.90518 1.90549 1.83574 2.12923 2.07261 2.08134 2.08108 2.14657 2.05553 2.12063 2.03239 2.12970 2.12442 2.08367 2.07508 2.08086 2.09490 2.10743 2.11869 2.09838 2.06612 1.93755 1.93496 1.93915 1.88626 1.87542 1.88825 2.11871 2.09741 2.06707 2.10942 2.07261 2.10116 2.10243 2.09020 2.09055 2.08537 2.10289 2.09492 -0.70807 1.46581 -2.79845 -0.65403 1.49746 -2.70480 -3.07718 0.05248 -0.00133 3.12833 1.54973 -0.56738 -2.73887 -1.52647 2.63961 0.46811 -0.00945 -3.12863 3.06611 -0.05308 0.01922 -3.12969 -3.10980 0.02447 0.24159 -2.90409 -2.91236 0.22516 0.79076 -1.37403 2.79556 2.94123 0.77645 -1.33715 -1.14938 2.96902 0.85542 -0.02687 3.10847 3.12202 -0.02583 -1.61954 0.51293 2.52937 1.51470 -2.63601 -0.61957 0.01623 -3.12881 -3.11930 0.01885 3.13725 -0.01080 -0.01047 3.12468 0.00191 3.12058 -3.13618 -0.01750 -0.01435 3.12825 3.12367 -0.01692 -2.67734 0.49645 -0.53814 2.63565 1.57180 -1.53760 1.06350 -3.12285 -1.02245 -1.07774 1.01910 3.11950 -3.07574 -0.97890 1.12150 0.02662 3.13421 -3.11088 -0.00329 0.00110 -3.13961 -3.14145 0.00102 3.13998 -0.00275 -0.00062 3.13983 -0.00280 3.13942 -3.13798 0.00425 0.00753 -3.13468 -3.13495 0.00602 -0.00075 3.14123 -3.14145 0.00053 -0.00009 3.14132 -3.14056 0.00085 0.00003 -3.14144 3.14123 -0.00023 0.00040 -3.14133 -3.14101 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000043 0.008725 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.210284e-06 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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 5 36 9 38 4 5 10 6 12 9 23 7 11 8 15 10 13 14 24 25 18 26 27 14 28 16 19 29 17 30 17 20 31 32 33 34 21 35 22 37 22 39 40 1.5017 0.9929 1.4669 0.9987 1.4428 1.5181 1.3947 1.4176 1.4791 1.5486 1.1016 1.4449 1.5261 1.4454 1.4492 1.4262 1.4649 1.5176 1.108 1.0943 1.5539 1.1036 1.1044 1.3652 1.0948 1.4423 1.4302 1.0959 1.3819 1.0932 1.4425 1.429 1.0965 1.1052 1.1053 1.1046 1.4014 1.0939 1.3991 1.0965 1.4248 1.0955 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 9 4 4 5 3 3 6 1 1 1 3 3 9 4 4 7 6 6 8 7 7 10 2 2 2 5 5 14 3 3 8 6 6 6 18 18 26 4 4 14 8 8 16 9 9 12 7 7 17 13 13 17 15 15 16 11 11 11 32 32 33 13 13 21 16 16 22 19 19 22 20 20 21 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 38 5 10 10 6 12 12 3 9 23 9 23 23 7 11 11 8 15 15 10 13 13 5 14 24 14 24 24 8 25 25 18 26 27 26 27 27 14 28 28 16 19 19 12 29 29 17 30 30 17 20 20 16 31 31 32 33 34 33 34 34 21 35 35 22 37 37 22 39 39 21 40 40 108.2094 105.1555 119.4967 120.4571 119.9407 119.5375 117.6688 122.7897 111.1318 107.6442 102.8428 113.249 111.8105 109.5868 119.6352 120.3626 120.0008 120.4493 121.2783 118.2713 118.0669 120.1416 121.7913 109.4963 112.0343 105.2868 110.7356 109.3677 109.7592 121.8372 117.9005 120.2496 112.8381 110.0458 110.1562 109.136 109.1709 105.2054 121.9868 118.7845 119.2284 119.2434 122.9845 117.7721 121.4751 116.4998 121.9992 121.7237 119.4154 118.8598 119.2169 120.0209 120.7622 121.3942 120.207 118.3987 111.0033 110.8481 111.1058 108.0846 107.4575 108.2033 121.3979 120.1839 118.4182 120.8686 118.7469 120.3845 120.4621 119.7442 119.7937 119.4784 120.4816 120.04 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 38 38 38 5 5 10 10 4 4 4 10 10 10 4 4 5 5 3 3 12 12 3 3 6 6 1 1 1 3 3 3 23 23 23 4 4 11 11 4 4 4 7 7 7 6 6 15 15 6 6 8 8 7 7 13 13 7 7 10 10 2 2 5 5 24 24 6 6 6 26 26 26 27 27 27 4 4 28 28 8 8 19 19 8 8 16 16 7 7 30 30 13 13 20 20 13 13 17 17 13 13 35 35 16 16 37 37 19 19 39 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 5 5 5 9 9 9 4 4 4 4 5 5 5 5 5 5 10 10 10 10 6 6 6 6 12 12 12 12 9 9 9 9 9 9 9 9 9 7 7 7 7 11 11 11 11 11 11 8 8 8 8 15 15 15 15 10 10 10 10 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 3 9 23 5 14 24 6 12 6 12 1 9 23 1 9 23 8 25 8 25 7 11 7 11 14 28 14 28 2 14 24 2 14 24 2 14 24 8 15 8 15 18 26 27 18 26 27 10 13 10 13 17 30 17 30 3 25 3 25 16 19 16 19 12 29 12 29 12 29 32 33 34 32 33 34 32 33 34 9 29 9 29 17 20 17 20 21 35 21 35 16 31 16 31 15 31 15 31 22 37 22 37 22 39 22 39 21 40 21 40 20 40 20 -40.7739 83.7682 -160.5532 -37.4426 85.8199 -154.9247 -176.3526 2.943 -0.0886 179.207 88.7892 -32.5247 -156.9213 -87.4944 151.1917 26.7952 -0.5643 -179.271 175.6831 -3.0236 1.1397 -179.2992 -178.1181 1.443 13.9026 -166.3138 -166.8265 12.9571 45.3631 -78.6636 160.2557 168.62 44.5933 -76.4874 -65.7832 170.1901 49.1094 -1.5709 178.0285 178.8664 -1.5342 -92.8659 29.295 144.8477 86.6936 -151.1455 -35.5928 0.9275 -179.269 -178.6837 1.1198 179.7537 -0.6267 -0.6384 178.9811 0.139 178.8159 -179.6611 -0.9842 -0.8383 179.2343 178.9578 -0.9697 -153.5161 28.2998 -30.9549 150.8611 89.8939 -88.2901 60.93 -178.9364 -58.5847 -61.7409 58.3928 178.7444 -176.2322 -56.0986 64.2531 1.5573 179.6409 -178.2254 -0.1417 0.0529 -179.8816 -180.0159 0.0496 179.9043 -0.1575 -0.0241 179.914 -0.1477 179.8786 -179.7693 0.257 0.4435 -179.5824 -179.6225 0.3517 -0.0425 179.976 -179.9761 0.0424 -0.0095 179.9853 -179.9487 0.0461 0.0083 -179.99 179.9895 -0.0088 0.0179 -179.9839 -179.9769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:18,11,22,21,20,19,17,15,12,14,10,16,6,13,7,4,8,3,9,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40OOC3C3CC3C3C3CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s7;s2s5;s3s8;s6;s4;s8;s9s12;s7;s13;s15s16;s11;s13;s16;s19;s20s21;s5;s9;s10;s11;s11;s12;s14;s15;s17;s18;s18;s18;s19;s1;s20;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.650615 0.000000 2.429199 3.763895 0.000000 3.294750 4.218993 1.427939 0.000000 1.438757 2.429345 1.511507 2.543638 0.000000 4.515460 5.609235 2.439415 1.394415 3.820613 0.000000 5.010348 6.462598 2.813140 2.445621 4.324569 1.430950 0.000000 4.486743 6.174534 2.434024 2.834023 3.815140 2.464856 1.414786 0.000000 2.412376 1.426358 2.547897 2.901701 1.553910 4.268899 5.129934 4.940393 0.000000 3.227870 4.908725 1.378827 2.438197 2.498410 2.819001 2.442090 1.419581 3.782114 0.000000 5.684750 6.485106 3.830982 2.522290 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6.401085 2.160489 6.772247 7.581341 7.709462 6.558027 6.752613 8.818772 8.100780 9.051979 2.443822 0.000000 3.336028 5.050662 2.138013 3.441930 2.687838 3.942575 3.463186 2.191800 4.107434 1.094296 5.468624 4.637933 2.765581 4.892023 4.670915 4.196586 4.950619 6.244853 2.668383 5.164094 4.014213 5.101533 2.414683 4.289291 0.000000 5.822720 6.255010 4.103982 2.688571 5.123058 2.168288 3.437029 4.638909 4.957702 4.863716 1.103595 2.605770 5.923046 3.846414 3.972094 6.209586 5.344194 2.181000 7.165993 7.608850 8.380866 8.581616 6.040075 5.140656 5.932230 0.000000 6.658266 7.513276 4.590390 3.395027 5.922300 2.170325 2.728188 4.136519 6.118022 4.861901 1.104437 3.964012 5.120242 5.265976 2.638323 5.036758 3.941524 2.182076 6.495843 6.350127 7.533553 7.476925 6.701689 6.228128 5.940918 1.754156 0.000000 4.392223 4.569938 3.478170 2.223863 3.950779 2.794089 4.223375 5.006002 3.508224 4.668100 2.650902 1.094760 6.452361 2.126457 5.219717 7.108366 6.546888 3.106685 7.464129 8.535658 8.808992 9.292669 5.001243 3.994917 5.592521 2.055237 3.652873 0.000000 3.857923 2.645811 3.981213 3.495541 3.473892 4.687971 5.953719 6.252641 2.233422 5.374060 4.999813 2.156428 7.692536 1.095851 7.206950 8.667290 8.419492 5.550858 8.367018 10.047679 9.767938 10.542005 4.350723 2.767309 5.958565 4.343452 5.935125 2.480594 0.000000 7.038267 8.458469 4.937237 4.159894 6.432954 2.750879 2.202622 3.476254 7.063610 4.659604 2.577268 5.198289 3.960614 6.494165 1.093212 3.445533 2.136127 2.999228 5.389106 4.631381 6.190709 5.879789 7.055071 7.232189 5.624916 3.589006 2.005288 5.125556 7.333142 0.000000 8.269025 9.999803 6.206230 5.921172 7.696318 4.674205 3.467008 3.958645 8.637201 5.384027 4.965237 7.214374 3.473060 8.396499 2.153311 2.188134 1.096536 5.307106 4.645086 2.707824 4.895267 4.102747 8.046566 8.741061 6.031819 5.973565 4.398260 7.355050 9.353542 2.461261 0.000000 5.454734 6.658468 4.494747 3.279548 5.414801 2.845323 3.844492 4.936368 5.609020 5.168796 2.206121 3.246746 6.130164 4.473683 4.287245 6.382519 5.547882 1.105167 7.334560 7.727465 8.504837 8.684482 6.441601 6.234149 6.170238 2.545032 3.106310 2.635898 4.927455 3.934518 6.133638 0.000000 7.080989 8.074953 5.720801 4.388735 6.815253 3.521330 4.348649 5.703456 6.910303 6.246225 2.204279 4.421436 6.746631 5.713660 4.282364 6.665000 5.525307 1.105338 8.097431 7.944872 9.152376 9.090689 7.796470 7.340977 7.315816 2.521271 2.507794 3.650686 6.105143 3.517863 5.845671 1.789295 0.000000 6.322284 7.851234 4.924011 3.868862 6.162725 2.828597 3.191535 4.431124 6.654503 5.137877 2.207027 4.415721 5.316757 5.745408 3.052144 5.204091 4.170313 1.104645 6.640221 6.446825 7.627926 7.549863 7.049349 7.156889 6.148163 3.106347 2.563672 4.021224 6.386597 2.538992 4.572125 1.781607 1.790216 0.000000 5.165793 6.971767 4.013150 5.126858 4.667456 5.211272 4.226577 2.792114 6.072754 2.680496 6.671815 6.467222 2.194387 6.847996 4.966418 3.459875 4.675772 7.397581 1.093889 3.917341 2.149357 3.433637 4.245435 6.145773 1.988989 7.321373 6.902195 7.339723 7.926010 6.049097 5.616891 7.502558 8.446852 7.056097 0.000000 0.992911 3.241901 2.537354 3.001350 2.042757 4.121740 4.727960 4.457270 2.823099 3.429372 5.153258 3.065329 5.640525 2.971899 6.049920 6.774084 6.916495 5.316245 6.031304 7.988137 7.352558 8.244892 2.860833 3.845560 3.717468 5.282603 6.142431 3.819163 3.681712 6.550656 7.930570 4.600200 6.290349 5.550018 5.509832 0.000000 9.008444 10.919565 7.151166 7.334054 8.484330 6.360659 4.940034 4.686124 9.663625 5.968169 7.047387 8.772093 3.472247 9.772857 4.086536 2.179812 2.708529 7.461077 3.920274 1.096475 3.439221 2.170660 8.541645 9.717357 6.205627 8.033762 6.612741 9.144199 10.820063 4.761878 2.456342 8.131422 8.140016 6.686806 5.013811 8.867898 0.000000 2.101264 0.998712 3.831907 4.405447 2.421823 5.807417 6.586112 6.218408 1.978732 4.910748 6.754536 3.904159 7.412711 2.826406 8.015422 8.691924 8.922312 7.234872 7.588022 9.887956 8.918843 9.995361 2.760565 2.831777 4.936099 6.506372 7.709230 4.743535 3.053850 8.507327 9.982874 6.529155 8.081216 7.723708 6.829974 2.632081 10.841721 0.000000 7.538272 9.405586 6.421239 7.404355 7.130596 7.212093 5.966691 4.706806 8.531421 5.043616 8.537266 8.812247 3.457412 9.285497 6.202178 3.929008 5.371542 9.175161 2.165048 3.430226 1.095477 2.186644 6.658527 8.547763 4.453514 9.315792 8.554998 9.610375 10.370607 7.270112 5.973498 9.425881 10.162535 8.632035 2.465540 7.843245 4.344116 9.240323 0.000000 9.190207 11.148930 7.688123 8.306298 8.737109 7.684449 6.258190 5.428592 10.075749 6.318528 8.712633 9.784176 3.964106 10.538973 5.894273 3.454819 4.664748 9.226344 3.442460 2.170659 2.189099 1.095232 8.494109 10.092858 6.110333 9.631362 8.464851 10.382192 11.631324 6.796977 4.803075 9.708990 10.062155 8.507939 4.329699 9.278027 2.509307 11.015067 2.517448 0.000000 0.4859751 0.1833051 0.1387546 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= 250 250 250 250 250 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12460 LenP2D= 40029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.35D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 250 250 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.823848935364 -921.935691492360 -0.111842556997 -922.133767260653 -0.198075768293 -922.150529845311 -0.016762584658 -922.156798459495 -0.006268614184 -922.157616865427 -0.000818405932 -922.157661324953 -0.000044459525 -922.157668877016 -0.000007552063 -922.157588698253 0.000080178763 -922.157599954359 -0.000011256107 -922.157597620007 0.000002334353 -922.157600287031 -0.000002667024 -922.157600353602 -0.000000066571 -922.157600354737 -0.000000001135 -922.157600354804 -0.000000000068 -922.157600354824 -0.000000000020 -922.157600354882 -0.000000000058 -922.157600355 17 9.184296893211e+02 -5.543505270176e+03 2.004387011562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.58937814e-01 1.10611920e+00 -3.36511062e-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 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 -0.007751679 -0.012712177 -0.029159714 -0.024593731 -0.018967041 -0.001291534 -0.004976601 -0.009255108 0.005481368 -0.009223494 -0.003897394 0.001345225 0.003922758 -0.000730163 0.022021421 0.006200952 0.008519271 0.003374823 0.001546503 0.012106903 0.000469915 0.007106562 -0.013673599 -0.001903409 0.008347693 -0.001349920 0.011938520 0.009874724 -0.002371853 0.000041659 -0.001932488 0.005686000 0.013645885 0.015495282 0.019349400 -0.006595292 -0.011659891 -0.006957723 0.000337848 -0.012232299 -0.011114936 0.004401590 -0.021689508 0.007669650 0.000469139 0.007506629 0.014071834 0.000250960 0.019271441 -0.008433787 -0.000763424 -0.000162294 0.005642779 -0.006370916 -0.012449657 -0.000427866 0.000378806 -0.000558288 0.010166335 0.000372801 0.008672481 -0.008728796 -0.000546785 0.009501925 -0.008879816 -0.000518503 -0.001521834 0.009595284 0.002081983 0.004705806 0.003067990 -0.005718431 -0.004348919 -0.000493042 0.000472744 0.002896975 -0.000566259 -0.002430555 -0.003777146 -0.001717732 -0.002637536 -0.003817246 0.001090395 -0.000324945 -0.004365519 0.002684475 0.000333698 0.003038205 0.000921112 -0.000722764 0.002834424 0.003414827 0.000094210 -0.004338979 -0.002939913 -0.002422874 -0.001539054 0.006579632 -0.000020567 0.004543747 -0.000763103 -0.001939445 0.001843428 -0.002637115 -0.000118870 0.000544483 0.005737559 -0.003924561 0.003226115 0.003691805 0.000056117 0.004832278 0.001688636 0.000165490 0.000498444 -0.004389758 -0.000182501 0.004527770 -0.000676788 -0.000141573 0.029159714 0.007850688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.168660807414 -922.168686348538 -0.000025541124 -922.168685353614 0.000000994924 -922.168686758403 -0.000001404789 -922.168686770284 -0.000000011882 -922.168686777922 -0.000000007637 -922.168686778708 -0.000000000786 -922.168686778740 -0.000000000032 -922.168686778806 -0.000000000066 -922.168686779 9 9.174717588620e+02 -5.503345425445e+03 1.984847844345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.774210 -18.748482 -9.963113 -9.955212 -9.926272 -9.925760 -9.925720 -9.925549 -9.925115 -9.922662 -9.922641 -9.915148 -9.913575 -9.913319 -9.912870 -9.912604 -9.912184 -9.912148 -9.912046 -9.911098 -9.908186 -9.895050 -0.944650 -0.911744 -0.812880 -0.788979 -0.755987 -0.734284 -0.727431 -0.697738 -0.680884 -0.677324 -0.659134 -0.640607 -0.593288 -0.579538 -0.573656 -0.559932 -0.550621 -0.521117 -0.509109 -0.480445 -0.476020 -0.465576 -0.448345 -0.445764 -0.429881 -0.414665 -0.411892 -0.402502 -0.397897 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0.81418 0.71670 0.70448 0.93716 0.86566 0.87898 0.22988 0.12928 0.11488 1.17437 0.81397 0.74954 0.54157 0.90434 0.94000 0.77433 0.04758 0.16351 0.25187 1.17434 0.81372 0.74923 0.49245 0.91011 0.92092 0.77363 -0.08217 -0.09597 0.21937 1.17445 0.81401 0.75428 0.54756 0.94698 0.88980 0.74274 0.18140 0.02976 0.20955 1.17435 0.81394 0.74833 0.56956 0.92455 0.93750 0.76045 0.09201 0.17164 0.25570 1.17434 0.81380 0.75470 0.45343 0.92230 0.91806 0.76930 -0.22577 -0.23295 0.20635 1.17437 0.81393 0.74942 0.57577 0.94372 0.91747 0.75479 0.23838 0.10872 0.25083 1.17426 0.81435 0.72523 0.69254 0.92506 0.91034 0.86283 0.24297 0.21398 0.13317 1.17436 0.81399 0.75094 0.54664 0.93557 0.92335 0.75983 0.07311 0.11380 0.24601 1.17438 0.81398 0.75212 0.56012 0.91970 0.93735 0.75707 0.10407 0.17148 0.25178 1.17441 0.81408 0.75319 0.54044 0.91611 0.93715 0.75157 -0.00485 0.13486 0.24595 1.17441 0.81413 0.75395 0.54016 0.93700 0.91760 0.75221 0.13569 -0.01981 0.24421 0.51716 0.21254 0.51213 0.23929 0.51836 0.24437 0.51610 0.25112 0.51576 0.25990 0.51706 0.24739 0.51128 0.23404 0.51852 0.24225 0.51590 0.24978 0.51098 0.26432 0.51114 0.26655 0.51099 0.25423 0.51956 0.25611 0.48342 0.16255 0.51631 0.24076 0.47354 0.17091 0.51592 0.25448 0.51589 0.25316 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 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 -0.453267 -0.443281 0.368688 0.209412 -0.425268 0.138474 0.287827 0.292660 -0.115084 -0.747895 -0.565431 -0.361098 0.124375 -0.290525 -0.448036 0.446426 -0.527394 -0.694732 -0.337605 -0.442029 -0.262924 -0.249544 0.270301 0.248578 0.237276 0.232780 0.224338 0.235546 0.254682 0.239238 0.234321 0.224705 0.222315 0.234781 0.224327 0.354034 0.242927 0.355547 0.229605 0.230950 0.00000 1.01629498e+00 1.18928814e+00 -2.43680274e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5832 3.0229 -0.6194 4.0242 -129.9268 -121.4227 -133.8065 -13.8950 4.3736 -1.0421 -1.5415 6.9626 -5.4212 -13.8950 4.3736 -1.0421 176.5873 31.1722 -14.8884 59.4377 64.1525 -37.9247 -12.7743 3.9928 0.7857 -7.7625 -7075.4896 -2636.4111 -344.1273 -407.8213 225.9170 -172.8863 59.7040 70.0084 58.8051 -1682.4244 -1315.8416 -561.2548 99.3412 40.1866 4.6270 0 -922.1686868 6.188E-9 8.564E-5 -1.1460363,5.1765498,-4.0305136,-10.3305623,3.2516547,-0.7747669 C01 [X(C20H18O2)] 1.016295 1.1892881 -0.2436803 @ -0.000030717 0.000081385 -0.000099606 0.000127575 0.000024141 -0.000098787 0.000035968 -0.000015779 -0.000015665 0.000150769 0.000028601 -0.000005641 0.000079091 -0.000093817 -0.000011732 -0.000071612 0.000044834 -0.000054233 0.000012671 -0.000163483 -0.000041505 -0.000104102 0.000227960 0.000024689 -0.000245296 -0.000193501 0.000073147 -0.000109744 -0.000175144 -0.000005130 0.000029575 0.000033276 -0.000115957 -0.000280799 -0.000054974 0.000039072 0.000188292 0.000122849 -0.000012847 0.000221838 0.000159926 -0.000086598 0.000168278 0.000054780 0.000015380 -0.000135087 -0.000198586 0.000008247 -0.000125330 0.000144757 0.000003207 0.000007345 -0.000099285 0.000152030 0.000065107 -0.000156308 0.000006045 0.000067871 0.000042251 0.000003246 -0.000117496 -0.000058702 0.000010430 0.000051403 0.000089765 0.000003927 0.000003954 0.000070488 0.000042303 -0.000058315 0.000006114 -0.000041345 0.000017863 0.000036493 0.000004157 0.000012356 0.000010885 0.000058300 -0.000001129 0.000020191 0.000011325 0.000048460 0.000008155 -0.000027903 -0.000079236 -0.000056923 0.000058998 -0.000085465 0.000013500 0.000019720 0.000046517 -0.000019479 0.000002927 -0.000039780 -0.000013069 -0.000049602 -0.000008783 0.000043451 -0.000035921 0.000045907 0.000006615 -0.000032764 -0.000003922 0.000026133 0.000007055 0.000048687 -0.000051476 0.000010687 0.000011401 0.000019223 0.000006168 -0.000010397 0.000060528 0.000158740 0.000043083 -0.000002504 0.000008197 0.000023201 -0.000023273 0.000007236 272.21279999999985 AuxInfo=1/0/N:18,11,22,21,20,19,17,15,12,14,10,16,6,13,7,4,8,3,9,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40OOC3C3CC3C3C3CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s7;s2s5;s3s8;s6;s4;s8;s9s12;s7;s13;s15s16;s11;s13;s16;s19;s20s21;s5;s9;s10;s11;s11;s12;s14;s15;s17;s18;s18;s18;s19;s1;s20;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000189297 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:18,11,22,21,20,19,17,15,12,14,10,16,6,13,7,4,8,3,9,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40OOC3C3CC3C3C3CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s7;s2s5;s3s8;s6;s4;s8;s9s12;s7;s13;s15s16;s11;s13;s16;s19;s20s21;s5;s9;s10;s11;s11;s12;s14;s15;s17;s18;s18;s18;s19;s1;s20;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20064.inp" -scrdir="/scratch/" chk=000189297-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 000189297 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000335 0.000101 0.029239 0.006959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.496645e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1678.8571410541 256 600 256 77 77 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 40 40 40 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 0 272.21279999999985 AuxInfo=1/0/N:18,11,22,21,20,19,17,15,12,14,10,16,6,13,7,4,8,3,9,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40OOC3C3CC3C3C3CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s7;s2s5;s3s8;s6;s4;s8;s9s12;s7;s13;s15s16;s11;s13;s16;s19;s20s21;s5;s9;s10;s11;s11;s12;s14;s15;s17;s18;s18;s18;s19;s1;s20;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.719593 0.000000 2.490713 3.820449 0.000000 3.337202 4.306512 1.442754 0.000000 1.501699 2.463011 1.518141 2.557965 0.000000 4.557795 5.722282 2.471389 1.417611 3.855784 0.000000 5.046391 6.564845 2.843443 2.474451 4.359545 1.444872 0.000000 4.538581 6.256596 2.465338 2.878580 3.849048 2.508707 1.445413 0.000000 2.462323 1.466939 2.561040 2.941565 1.548602 4.338411 5.195778 4.991998 0.000000 3.296695 4.965848 1.394721 2.463081 2.522615 2.848771 2.462339 1.426204 3.805576 0.000000 5.729973 6.617938 3.876422 2.554536 5.111542 1.526094 2.573263 3.903657 5.276716 4.374811 0.000000 3.481966 3.711004 2.500214 1.479083 2.877888 2.543293 3.853263 4.355786 2.516040 3.789053 2.991087 0.000000 5.644615 7.490184 3.809371 4.343420 5.046184 3.846921 2.522213 1.464892 6.295884 2.526122 5.094868 5.820601 0.000000 3.117857 2.474971 2.889754 2.488116 2.522999 3.777433 4.957561 5.173947 1.517618 4.281106 4.336261 1.365195 6.606263 0.000000 6.434328 7.996969 4.292056 3.808250 5.807289 2.522335 1.449211 2.484700 6.615155 3.778954 2.961724 5.064374 2.867530 6.267345 0.000000 6.904985 8.754578 4.973273 5.195330 6.328567 4.340195 2.895366 2.508099 7.490564 3.825634 5.265529 6.653529 1.442327 7.610154 2.463201 0.000000 7.211556 8.942621 5.136032 4.947295 6.616504 3.790908 2.473031 2.862149 7.593827 4.287563 4.342892 6.301023 2.488452 7.429835 1.381883 1.442540 0.000000 6.088154 7.274933 4.701319 3.438091 5.837457 2.565989 3.397315 4.687255 6.083848 5.187464 1.553880 3.679059 5.779272 5.012497 3.542258 5.829926 4.824270 0.000000 5.838054 7.711393 4.389696 5.267433 5.315484 5.052015 3.849352 2.544147 6.683101 2.994982 6.406096 6.699711 1.430226 7.273013 4.296418 2.459319 3.779595 7.092563 0.000000 8.060210 9.976232 6.261336 6.596001 7.532119 5.769115 4.324339 3.818575 8.761410 5.012043 6.654292 8.062817 2.486944 8.978785 3.763971 1.429036 2.496362 7.155712 2.823858 0.000000 7.153803 9.059448 5.790774 6.630616 6.688636 6.297909 4.991083 3.824850 8.064691 4.396117 7.562634 8.077701 2.469418 8.673627 5.131330 2.833532 4.276067 8.190656 1.401432 2.439227 0.000000 8.174971 10.117839 6.607712 7.211141 7.692709 6.607683 5.190320 4.333360 9.017675 5.247174 7.676236 8.688969 2.868913 9.450680 4.922791 2.459965 3.778587 8.224411 2.453338 1.399139 1.424850 0.000000 2.050399 2.758264 2.181994 3.456033 1.101635 4.636146 4.892875 4.098022 2.180730 2.680111 5.987670 3.912946 5.072201 3.467407 6.314302 6.451662 6.951239 6.797601 5.056856 7.527794 6.362563 7.498910 0.000000 3.402798 2.058297 2.946796 3.334378 2.182621 4.608069 5.391630 5.160788 1.107985 4.028896 5.529664 3.037188 6.401085 2.160489 6.772247 7.581341 7.709462 6.558027 6.752614 8.818772 8.100780 9.051979 2.443823 0.000000 3.336027 5.050662 2.138013 3.441930 2.687839 3.942576 3.463186 2.191801 4.107435 1.094296 5.468624 4.637933 2.765581 4.892023 4.670915 4.196586 4.950619 6.244854 2.668383 5.164094 4.014213 5.101534 2.414683 4.289292 0.000000 5.822720 6.255011 4.103983 2.688571 5.123059 2.168288 3.437030 4.638909 4.957702 4.863716 1.103595 2.605771 5.923047 3.846414 3.972094 6.209586 5.344194 2.181000 7.165993 7.608850 8.380866 8.581617 6.040076 5.140657 5.932231 0.000000 6.658266 7.513276 4.590391 3.395026 5.922300 2.170325 2.728188 4.136519 6.118022 4.861901 1.104438 3.964012 5.120242 5.265976 2.638323 5.036758 3.941523 2.182077 6.495843 6.350127 7.533553 7.476926 6.701690 6.228128 5.940919 1.754156 0.000000 4.392223 4.569938 3.478169 2.223862 3.950778 2.794090 4.223376 5.006002 3.508223 4.668100 2.650902 1.094759 6.452361 2.126457 5.219717 7.108365 6.546888 3.106685 7.464129 8.535657 8.808992 9.292669 5.001243 3.994917 5.592521 2.055237 3.652873 0.000000 3.857924 2.645812 3.981213 3.495541 3.473892 4.687972 5.953719 6.252642 2.233422 5.374060 4.999813 2.156428 7.692536 1.095851 7.206949 8.667290 8.419491 5.550859 8.367018 10.047678 9.767939 10.542005 4.350724 2.767309 5.958565 4.343452 5.935124 2.480594 0.000000 7.038266 8.458469 4.937238 4.159894 6.432954 2.750878 2.202621 3.476254 7.063610 4.659604 2.577268 5.198289 3.960614 6.494165 1.093212 3.445532 2.136126 2.999228 5.389106 4.631381 6.190709 5.879789 7.055071 7.232189 5.624916 3.589007 2.005289 5.125556 7.333142 0.000000 8.269024 9.999803 6.206230 5.921172 7.696318 4.674204 3.467007 3.958644 8.637201 5.384028 4.965237 7.214374 3.473061 8.396499 2.153312 2.188134 1.096537 5.307106 4.645086 2.707824 4.895267 4.102748 8.046565 8.741061 6.031819 5.973565 4.398260 7.355050 9.353542 2.461261 0.000000 5.454734 6.658469 4.494748 3.279548 5.414801 2.845324 3.844492 4.936369 5.609020 5.168796 2.206121 3.246746 6.130164 4.473684 4.287245 6.382520 5.547882 1.105167 7.334560 7.727465 8.504837 8.684482 6.441601 6.234150 6.170239 2.545032 3.106310 2.635899 4.927456 3.934518 6.133637 0.000000 7.080989 8.074953 5.720801 4.388735 6.815253 3.521330 4.348649 5.703456 6.910303 6.246225 2.204280 4.421437 6.746631 5.713661 4.282364 6.665000 5.525306 1.105338 8.097431 7.944872 9.152376 9.090690 7.796471 7.340978 7.315816 2.521271 2.507794 3.650687 6.105143 3.517863 5.845671 1.789295 0.000000 6.322283 7.851233 4.924011 3.868861 6.162725 2.828597 3.191535 4.431124 6.654502 5.137877 2.207026 4.415720 5.316757 5.745407 3.052144 5.204091 4.170313 1.104645 6.640221 6.446825 7.627926 7.549864 7.049349 7.156889 6.148163 3.106346 2.563672 4.021224 6.386597 2.538992 4.572125 1.781606 1.790216 0.000000 5.165793 6.971767 4.013151 5.126858 4.667456 5.211272 4.226577 2.792115 6.072754 2.680496 6.671815 6.467222 2.194387 6.847996 4.966418 3.459875 4.675772 7.397582 1.093889 3.917340 2.149357 3.433637 4.245435 6.145773 1.988988 7.321374 6.902196 7.339723 7.926011 6.049096 5.616891 7.502558 8.446852 7.056097 0.000000 0.992911 3.241901 2.537353 3.001350 2.042757 4.121740 4.727960 4.457270 2.823099 3.429371 5.153258 3.065329 5.640525 2.971900 6.049920 6.774083 6.916495 5.316245 6.031304 7.988136 7.352558 8.244892 2.860833 3.845561 3.717468 5.282603 6.142431 3.819163 3.681713 6.550656 7.930570 4.600200 6.290350 5.550017 5.509832 0.000000 9.008444 10.919565 7.151166 7.334054 8.484331 6.360658 4.940033 4.686124 9.663625 5.968170 7.047387 8.772093 3.472247 9.772858 4.086536 2.179812 2.708529 7.461077 3.920275 1.096476 3.439222 2.170661 8.541645 9.717357 6.205627 8.033762 6.612741 9.144199 10.820063 4.761877 2.456342 8.131422 8.140016 6.686806 5.013812 8.867898 0.000000 2.101265 0.998712 3.831907 4.405447 2.421824 5.807417 6.586113 6.218408 1.978732 4.910748 6.754536 3.904159 7.412711 2.826407 8.015422 8.691924 8.922312 7.234872 7.588022 9.887956 8.918844 9.995362 2.760566 2.831777 4.936099 6.506373 7.709231 4.743535 3.053850 8.507328 9.982874 6.529156 8.081217 7.723708 6.829975 2.632081 10.841721 0.000000 7.538272 9.405586 6.421239 7.404355 7.130596 7.212093 5.966690 4.706806 8.531421 5.043616 8.537266 8.812247 3.457411 9.285497 6.202177 3.929008 5.371542 9.175161 2.165048 3.430225 1.095476 2.186643 6.658527 8.547763 4.453514 9.315792 8.554998 9.610375 10.370607 7.270111 5.973498 9.425881 10.162535 8.632035 2.465540 7.843244 4.344116 9.240323 0.000000 9.190206 11.148930 7.688123 8.306298 8.737109 7.684448 6.258189 5.428591 10.075748 6.318528 8.712633 9.784176 3.964105 10.538972 5.894273 3.454819 4.664748 9.226344 3.442460 2.170658 2.189099 1.095231 8.494109 10.092858 6.110332 9.631362 8.464851 10.382191 11.631324 6.796976 4.803075 9.708990 10.062155 8.507938 4.329699 9.278027 2.509307 11.015067 2.517447 0.000000 C20H18O2 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 0 272.21279999999985 AuxInfo=1/0/N:18,11,22,21,20,19,17,15,12,14,10,16,6,13,7,4,8,3,9,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:40OOC3C3CC3C3C3CC3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s7;s2s5;s3s8;s6;s4;s8;s9s12;s7;s13;s15s16;s11;s13;s16;s19;s20s21;s5;s9;s10;s11;s11;s12;s14;s15;s17;s18;s18;s18;s19;s1;s20;s2;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4859750 0.1833051 0.1387546 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= 14196 NPrTT= 72906 LenC2= 12460 LenP2D= 40029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.35D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 250 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.857590702355 -921.955448315159 -0.097857612804 -922.138717474520 -0.183269159361 -922.158078088194 -0.019360613675 -922.167409878739 -0.009331790544 -922.168561563920 -0.001151685181 -922.168623133502 -0.000061569582 -922.168631597069 -0.000008463567 -922.168608508885 0.000023088183 -922.168618299772 -0.000009790887 -922.168617287192 0.000001012580 -922.168618522995 -0.000001235803 -922.168618533329 -0.000000010334 -922.168618533921 -0.000000000592 -922.168618534057 -0.000000000136 -922.168618534062 -0.000000000005 -922.168618534 16 9.174721667792e+02 -5.503346181424e+03 1.984848255057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652524 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= 780000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.26D+03 2.09D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.83D+02 1.65D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.25D+00 7.42D-02. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 5.32D-04 1.27D-03. 84 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 7.93D-08 2.74D-05. 13 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 9.15D-12 1.96D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 5.20D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 579 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.634 12.978 248.721 -5.318 -1.896 111.991 778.965 5.953 521.190 -16.574 -11.807 186.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5859.300S 2017-10-24T15:48:10.000+02:00 -18.77421 -18.74848 -9.96311 -9.95521 -9.92626 -9.92575 -9.92572 -9.92554 -9.92511 -9.92265 -9.92264 -9.91515 -9.91357 -9.91331 -9.91286 -9.91259 -9.91218 -9.91214 -9.91204 -9.91110 -9.90818 -9.89505 -0.94465 -0.91174 -0.81287 -0.78897 -0.75598 -0.73428 -0.72743 -0.69774 -0.68088 -0.67732 -0.65913 -0.64061 -0.59328 -0.57954 -0.57365 -0.55993 -0.55062 -0.52111 -0.50911 -0.48044 -0.47601 -0.46557 -0.44834 -0.44576 -0.42988 -0.41466 -0.41189 -0.40250 -0.39789 -0.39235 -0.38611 -0.37854 -0.37753 -0.37131 -0.37015 -0.36189 -0.35200 -0.34689 -0.33751 -0.32428 -0.32320 -0.31615 -0.30949 -0.30152 -0.29429 -0.29138 -0.27990 -0.27902 -0.27227 -0.24562 -0.24089 -0.23425 -0.21412 -0.19906 -0.19706 -0.08473 -0.07977 -0.05012 -0.03056 0.00200 0.02699 0.04572 0.06945 0.07595 0.08173 0.09179 0.10276 0.10381 0.10586 0.11292 0.12082 0.12367 0.12683 0.12879 0.13375 0.13914 0.14592 0.15029 0.15549 0.15640 0.16629 0.17386 0.17932 0.18101 0.18632 0.19190 0.19919 0.21046 0.21519 0.21922 0.22324 0.23151 0.23587 0.24344 0.25044 0.25575 0.26104 0.26287 0.27320 0.28133 0.28176 0.29032 0.29288 0.29749 0.30184 0.30949 0.31449 0.32683 0.33108 0.33547 0.33707 0.34175 0.34529 0.34910 0.35702 0.36074 0.36635 0.36919 0.37163 0.37707 0.38086 0.38819 0.38962 0.39105 0.39643 0.40421 0.41159 0.41645 0.41734 0.42228 0.42902 0.43225 0.43920 0.45551 0.45999 0.46728 0.48380 0.48947 0.49746 0.49985 0.51778 0.52751 0.53088 0.54470 0.55174 0.56342 0.57605 0.59058 0.59321 0.59718 0.60849 0.61695 0.62456 0.62662 0.63850 0.64346 0.65988 0.66472 0.67435 0.70199 0.71150 0.73267 0.74290 0.78963 0.79813 0.83216 0.83880 0.85385 0.87376 0.89342 0.90210 0.92676 0.93093 0.94187 0.94721 0.95387 0.95699 0.96658 0.98539 0.99477 1.00281 1.01288 1.02323 1.03243 1.04401 1.05708 1.06176 1.08174 1.09963 1.10502 1.10913 1.11096 1.14695 1.15093 1.16656 1.18779 1.20928 1.21572 1.22851 1.25054 1.25811 1.27183 1.30909 1.32260 1.34303 1.41365 1.42789 1.44021 1.46761 1.50695 1.69997 1.75502 22.26567 22.44087 22.48185 22.53083 22.56418 22.57008 22.58405 22.59806 22.62804 22.63520 22.65548 22.65794 22.68428 22.71492 22.73259 22.76321 22.77292 22.78857 22.79798 22.83931 41.50150 41.53059 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 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 -0.453279 -0.443279 0.368650 0.208993 -0.425196 0.138613 0.288217 0.292768 -0.115169 -0.747785 -0.565521 -0.361006 0.124326 -0.290558 -0.448117 0.446485 -0.527504 -0.694731 -0.337659 -0.442007 -0.262929 -0.249563 0.270293 0.248609 0.237223 0.232790 0.224348 0.235561 0.254711 0.239228 0.234324 0.224706 0.222315 0.234778 0.224332 0.354029 0.242914 0.355543 0.229602 0.230946 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 O O C C C C C C C C C C C C C C C C C C C C -0.099250 -0.087736 0.368650 0.208993 -0.154903 0.138613 0.288217 0.292768 0.133439 -0.510562 -0.108384 -0.125445 0.124326 -0.035846 -0.208889 0.446485 -0.293180 -0.012932 -0.113327 -0.199092 -0.033327 -0.018617 0.00000 -1.06304384e+00 1.16035100e+00 1.74698714e-01 3.88633870e+02 1.29779148e+01 2.48721334e+02 -5.31808044e+00 -1.89559652e+00 1.11990909e+02 -7.7606 0.0006 0.0008 0.0009 1.6930 10.4512 47.9125 51.0709 68.2666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.9085 51.0547 68.2609 78.0477 98.0138 130.8468 149.6661 165.6255 208.4555 221.0671 246.6849 258.8549 277.2613 283.3551 320.4570 326.2843 336.5687 368.1101 382.3168 425.2206 436.0524 476.1378 494.3406 513.0412 531.2854 536.3332 559.6848 568.8585 579.6853 599.9893 632.1296 634.3951 665.7571 697.9206 719.2037 748.1882 755.9851 764.3267 788.3589 806.9617 814.2450 832.9089 850.8183 857.6625 885.6873 886.5324 901.5880 909.4566 928.0017 957.5861 959.7956 974.8523 980.2346 993.2002 1005.2779 1036.3716 1039.1120 1062.2647 1073.1237 1089.7518 1107.3323 1149.4626 1166.5151 1180.1610 1188.4595 1197.7607 1221.4349 1234.7414 1238.7167 1246.9858 1249.1170 1268.2262 1285.9702 1305.5753 1312.5210 1326.8832 1352.6701 1364.8984 1370.2850 1384.9814 1391.3758 1399.7412 1407.7108 1432.0915 1446.6126 1450.4041 1473.0921 1485.0426 1490.9282 1521.7168 1522.5352 1568.9997 1600.5041 1617.9258 1623.5694 1633.5453 2980.8791 2995.9618 3015.1795 3053.9849 3071.6487 3078.4914 3085.4934 3122.7297 3125.4426 3131.8241 3134.0932 3144.8677 3154.5779 3159.1982 3164.4054 3167.3055 3444.6872 3541.0878 4.2234 5.0661 3.4126 3.2358 4.6572 5.8402 4.2440 4.1812 1.3562 2.1954 4.4110 4.6136 4.5268 4.4429 1.4717 3.5192 2.8215 3.2316 4.2167 3.1750 3.8518 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