Gaussian 09 GINC-KIMIK2022 CBGUSER 000065428 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:15,12,13,14,9,10,7,8,6,11,4,5,3,2,1/E:(2,3)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s4;s5;s7s8;s6;s1s10;s4;s4;s5;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15206.inp" -scrdir="/scratch/" chk=000065428.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000065428 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 16 16 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 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 11 5 36 4 5 6 7 12 13 8 14 10 16 17 9 18 19 9 20 21 22 23 11 24 25 15 26 27 28 29 30 31 32 33 34 35 37 38 39 1.4565 1.4344 1.4316 0.9724 1.5904 1.5762 1.5477 1.5532 1.5469 1.5528 1.542 1.5385 1.5124 1.0942 1.0939 1.5219 1.0985 1.0977 1.522 1.0976 1.0975 1.0954 1.0965 1.5117 1.0942 1.0942 1.5166 1.096 1.0969 1.0943 1.0913 1.097 1.0951 1.0936 1.0944 1.0971 1.0937 1.094 1.0951 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 1 1 1 4 4 5 3 3 3 7 7 12 2 2 2 3 3 8 3 3 3 10 10 16 4 4 4 9 9 18 5 5 5 9 9 20 7 7 7 8 8 22 6 6 6 11 11 24 1 1 1 10 10 15 4 4 4 27 27 28 4 4 4 30 30 31 5 5 5 33 33 34 11 11 11 37 37 38 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 36 4 5 6 5 6 6 7 12 13 12 13 13 3 8 14 8 14 14 10 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 11 24 25 24 25 25 10 15 26 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 37 38 39 38 39 39 109.5568 108.2769 107.4984 106.5175 105.2873 112.1668 112.6246 112.1927 110.0161 113.0164 111.9441 109.2517 105.77 106.527 109.2597 108.4507 106.1106 111.2754 113.8473 107.6503 104.7595 113.7204 112.0678 112.2761 108.0212 105.9813 113.8232 109.6075 110.1381 108.2382 108.7496 105.97 112.7461 110.0958 110.0693 107.7284 109.1345 106.8692 111.2145 110.5706 109.2101 110.2593 109.1827 106.2658 102.2238 112.8607 110.5076 112.5457 111.3351 107.399 105.922 109.8049 107.8868 113.6314 110.1826 109.2272 110.6518 111.845 113.1985 106.8294 106.2588 107.6963 110.828 111.8403 112.3192 106.6549 106.8678 108.0345 111.4354 110.5883 112.3499 105.205 109.3233 107.6258 111.2272 111.1789 110.304 108.7283 108.7088 106.5464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 11 11 11 3 3 3 36 36 36 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 12 12 12 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 7 7 7 12 12 12 2 2 2 3 3 3 14 14 14 2 2 2 3 3 3 8 8 8 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 1 1 1 10 10 10 26 26 26 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 11 11 11 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 4 5 6 10 15 26 3 8 14 7 12 13 7 12 13 7 12 13 2 8 14 2 8 14 2 8 14 10 16 17 10 16 17 10 16 17 9 18 19 9 18 19 9 18 19 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 20 21 9 20 21 9 20 21 33 34 35 33 34 35 33 34 35 11 24 25 11 24 25 11 24 25 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 1 15 26 1 15 26 1 15 26 37 38 39 37 38 39 37 38 39 114.1557 -125.4378 -6.1309 26.1661 149.2441 -91.8076 177.5477 56.0969 -59.3116 66.5825 -171.0044 -50.715 -50.183 72.2302 -167.4805 -177.8933 -55.4801 64.8093 174.3192 -65.9566 55.9057 -68.3279 51.3963 173.2585 59.6118 179.336 -58.8018 -16.0634 -139.0155 100.81 -132.9104 104.1374 -16.0371 99.3929 -23.5592 -143.7337 53.0113 -68.3523 175.4341 -71.6001 167.0364 50.8228 174.0863 52.7227 -63.4909 177.3926 58.4169 -63.4604 -59.7683 -178.7439 59.3788 54.0547 -64.921 173.2017 179.1332 60.263 -61.4101 59.3161 -59.554 178.7729 -56.8628 -175.733 62.594 65.9126 -54.4175 -171.9752 -54.2908 -174.6209 67.8214 -179.6852 59.9847 -57.573 -54.102 62.5433 -177.1801 66.1006 -177.2541 -56.9775 -170.053 -53.4077 66.8689 30.671 151.8087 -87.9152 154.5523 -84.31 35.9661 -88.9509 32.1867 152.4628 -56.1842 66.6637 -176.7482 65.9381 -171.2139 -54.6258 -179.3676 -56.5196 60.0685 56.19 -66.8368 176.7701 177.8699 54.8431 -61.55 -66.4473 170.5259 54.1328 -35.143 -155.7672 81.2896 -156.4979 82.8779 -40.0652 82.8555 -37.7687 -160.7118 -179.4477 -58.1224 59.8476 -61.0343 60.291 178.261 62.4316 -176.2431 -58.2731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9260 LenP2D= 31236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.48D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00240 0.00259 0.00338 0.00466 0.00574 0.00656 0.00689 0.00996 0.01337 0.02144 0.02248 0.03159 0.03332 0.03807 0.04098 0.04152 0.04289 0.04742 0.04782 0.04884 0.05168 0.05265 0.05306 0.05386 0.05391 0.05529 0.05604 0.05632 0.05652 0.05696 0.05728 0.05801 0.05921 0.06204 0.06621 0.06914 0.07072 0.07190 0.07356 0.07804 0.07929 0.08248 0.08300 0.08521 0.08711 0.09029 0.10313 0.11512 0.11599 0.12587 0.14420 0.15039 0.15398 0.15550 0.15775 0.15921 0.15973 0.16000 0.16000 0.16000 0.16000 0.16010 0.16026 0.16070 0.16077 0.16226 0.16399 0.17424 0.20262 0.21412 0.24635 0.25413 0.26536 0.27061 0.27460 0.28125 0.28278 0.28570 0.28966 0.29431 0.29603 0.29915 0.30681 0.32277 0.33849 0.33880 0.33933 0.33986 0.34009 0.34030 0.34048 0.34072 0.34100 0.34199 0.34227 0.34269 0.34300 0.34328 0.34336 0.34344 0.34389 0.34396 0.34487 0.34596 0.34683 0.34950 0.37419 0.38371 0.40308 0.52614 RFO step: Lambda=-2.82379968D-07. 1 2 3 0.00090231 0.00000314 0.00000000 0.00000296 0.00000003 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.84293 2.81176 2.82542 1.87368 2.99741 2.98738 2.95067 2.95039 2.93878 2.93671 2.92521 2.91571 2.93031 2.08225 2.08478 2.91218 2.09460 2.09460 2.91018 2.09796 2.09248 2.09153 2.09257 2.91736 2.08743 2.08768 2.89025 2.10212 2.09225 2.08967 2.07844 2.09087 2.08532 2.08958 2.08565 2.09456 2.08278 2.08958 2.08788 2.08663 1.91394 1.87192 1.87788 1.81480 1.83869 1.98319 1.97978 1.95366 1.91088 1.95833 1.92069 1.92150 1.86533 1.88468 1.84392 1.91303 1.88035 1.94056 1.96793 1.91537 1.84569 1.93301 1.92685 1.97435 1.91563 1.86907 1.98532 1.88819 1.89204 1.89818 1.92527 1.87118 1.96478 1.89603 1.88242 1.93564 1.91063 1.87125 1.91710 1.92700 1.91889 1.91590 1.91572 1.86871 1.80822 1.95906 1.94237 1.95329 1.91619 1.88476 1.82754 1.88769 1.89053 2.02845 1.91077 1.91294 1.90508 1.94488 1.95547 1.87590 1.90740 1.87306 1.90437 1.93542 1.96620 1.88739 1.86964 1.89813 1.94183 1.91159 1.93678 1.88035 1.90588 1.88571 1.92747 1.93164 1.93059 1.89426 1.88919 1.88948 1.95618 -2.21840 -0.16108 0.46943 2.64291 -1.56823 -3.06943 1.12144 -0.96194 1.14072 -3.00355 -0.90460 -0.85843 1.28049 -2.90374 -3.11597 -0.97705 1.12190 3.04744 -1.16162 0.99804 -1.19938 0.87474 3.03440 1.07130 -3.13776 -0.97810 -0.20989 -2.35492 1.86113 -2.25936 1.87879 -0.18835 1.75138 -0.39365 -2.46079 0.93729 -1.17375 3.08577 -1.22342 2.94873 0.92506 3.01711 0.90608 -1.11759 3.13977 1.07063 -1.02833 -1.01053 -3.07967 1.10457 1.02004 -1.04910 3.13513 3.11237 1.03527 -1.09676 1.03891 -1.03819 3.11297 -1.02792 -3.10501 1.04614 1.08942 -1.06131 -3.08410 -0.94275 -3.09348 1.16692 -3.13206 1.00040 -1.02238 -0.92654 1.15038 -3.05239 1.10123 -3.10504 -1.02461 -3.00842 -0.93151 1.14892 0.48453 2.59501 -1.57346 2.60306 -1.56964 0.54507 -1.59392 0.51656 2.63128 -1.01654 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0.00086 0.00076 0.00094 0.00096 0.00086 -0.00068 -0.00057 -0.00072 -0.00053 -0.00042 -0.00057 -0.00052 -0.00041 -0.00056 0.00025 0.00061 0.00034 0.00053 0.00088 0.00061 0.00037 0.00072 0.00045 -0.00020 0.00008 0.00030 -0.00012 0.00017 0.00038 0.00021 0.00049 0.00071 -0.00009 -0.00009 0.00015 -0.00016 -0.00016 0.00008 -0.00004 -0.00005 0.00020 0.00033 0.00016 0.00004 0.00001 -0.00016 -0.00028 0.00044 0.00026 0.00015 -0.00004 -0.00029 0.00013 -0.00018 -0.00044 -0.00001 -0.00029 -0.00054 -0.00011 -0.00031 -0.00039 -0.00024 -0.00025 -0.00034 -0.00019 -0.00070 -0.00078 -0.00064 2.84278 2.81159 2.82519 1.87379 2.99781 2.98779 2.95082 2.95027 2.93873 2.93668 2.92536 2.91587 2.93054 2.08220 2.08480 2.91221 2.09459 2.09467 2.91021 2.09796 2.09249 2.09151 2.09260 2.91755 2.08739 2.08771 2.89037 2.10225 2.09227 2.08969 2.07843 2.09089 2.08531 2.08961 2.08566 2.09461 2.08274 2.08964 2.08784 2.08663 1.91419 1.87219 1.87794 1.81500 1.83853 1.98299 1.97975 1.95380 1.91088 1.95828 1.92086 1.92145 1.86515 1.88479 1.84395 1.91284 1.88061 1.94043 1.96805 1.91527 1.84576 1.93295 1.92656 1.97454 1.91543 1.86933 1.98546 1.88805 1.89189 1.89821 1.92534 1.87123 1.96466 1.89579 1.88237 1.93576 1.91069 1.87151 1.91701 1.92722 1.91873 1.91583 1.91564 1.86887 1.80814 1.95911 1.94234 1.95354 1.91581 1.88491 1.82741 1.88794 1.89083 2.02850 1.91053 1.91275 1.90500 1.94475 1.95539 1.87591 1.90760 1.87317 1.90432 1.93541 1.96620 1.88741 1.86961 1.89822 1.94194 1.91156 1.93657 1.88059 1.90586 1.88561 1.92736 1.93165 1.93057 1.89425 1.88921 1.88960 1.95559 -2.21909 -0.16159 0.46983 2.64343 -1.56764 -3.06188 1.12922 -0.95409 1.14089 -3.00347 -0.90430 -0.85842 1.28040 -2.90361 -3.11597 -0.97715 1.12203 3.04792 -1.16142 0.99811 -1.19881 0.87504 3.03456 1.07179 -3.13754 -0.97802 -0.20950 -2.35477 1.86117 -2.25893 1.87898 -0.18827 1.75198 -0.39329 -2.46054 0.93724 -1.17382 3.08580 -1.22338 2.94875 0.92518 3.01715 0.90610 -1.11748 3.13932 1.07030 -1.02864 -1.01105 -3.08006 1.10418 1.01934 -1.04968 3.13456 3.11320 1.03612 -1.09602 1.03976 -1.03732 3.11373 -1.02698 -3.10405 1.04700 1.08874 -1.06188 -3.08481 -0.94328 -3.09390 1.16635 -3.13258 0.99999 -1.02294 -0.92629 1.15098 -3.05205 1.10176 -3.10415 -1.02400 -3.00805 -0.93078 1.14937 0.48433 2.59510 -1.57316 2.60295 -1.56947 0.54546 -1.59371 0.51706 2.63198 -1.01663 1.09867 -3.12625 1.08874 -3.07915 -1.02088 3.13640 -1.03149 1.02678 1.00648 -1.11566 3.11796 3.13462 1.01249 -1.03709 -1.08685 3.07420 1.02463 -0.58150 -2.66286 1.44234 -2.69602 1.50581 -0.67217 1.49435 -0.58700 -2.76499 3.09650 -1.08872 1.00552 -1.13850 0.95947 3.05371 1.03835 3.13632 -1.05262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000022 0.007453 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.719127e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 11 5 36 4 5 6 7 12 13 8 14 10 16 17 9 18 19 9 20 21 22 23 11 24 25 15 26 27 28 29 30 31 32 33 34 35 37 38 39 1.5044 1.4879 1.4951 0.9915 1.5862 1.5809 1.5614 1.5613 1.5551 1.554 1.548 1.5429 1.5507 1.1019 1.1032 1.5411 1.1084 1.1084 1.54 1.1102 1.1073 1.1068 1.1073 1.5438 1.1046 1.1048 1.5295 1.1124 1.1072 1.1058 1.0999 1.1064 1.1035 1.1058 1.1037 1.1084 1.1022 1.1058 1.1049 1.1042 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 5 1 1 1 4 4 5 3 3 3 7 7 12 2 2 2 3 3 8 3 3 3 10 10 16 4 4 4 9 9 18 5 5 5 9 9 20 7 7 7 8 8 22 6 6 6 11 11 24 1 1 1 10 10 15 4 4 4 27 27 28 4 4 4 30 30 31 5 5 5 33 33 34 11 11 11 37 37 38 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 36 4 5 6 5 6 6 7 12 13 12 13 13 3 8 14 8 14 14 10 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 11 24 25 24 25 25 10 15 26 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 37 38 39 38 39 39 109.6608 107.2529 107.5944 103.9803 105.3492 113.6283 113.433 111.9362 109.4856 112.2038 110.0476 110.0941 106.8755 107.9843 105.6486 109.6084 107.7359 111.1861 112.7539 109.7426 105.7501 110.7536 110.4003 113.122 109.7574 107.0896 113.7504 108.1854 108.4062 108.758 110.3098 107.2107 112.5737 108.6345 107.8549 110.9041 109.4712 107.2147 109.8416 110.409 109.944 109.773 109.7624 107.0692 103.6032 112.2457 111.2895 111.9154 109.7897 107.9889 104.7103 108.1568 108.3193 116.2214 109.4791 109.6034 109.1531 111.4333 112.0404 107.4813 109.2861 107.3185 109.1125 110.8915 112.6548 108.1395 107.1227 108.7551 111.2584 109.526 110.9694 107.736 109.1988 108.043 110.4361 110.6748 110.6147 108.5329 108.2429 108.2593 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 11 11 11 3 3 3 36 36 36 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 3 3 3 12 12 12 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 7 7 7 12 12 12 2 2 2 3 3 3 14 14 14 2 2 2 3 3 3 8 8 8 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 1 1 1 10 10 10 26 26 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 11 11 11 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 4 5 6 10 15 26 3 8 14 7 12 13 7 12 13 7 12 13 2 8 14 2 8 14 2 8 14 10 16 17 10 16 17 10 16 17 9 18 19 9 18 19 9 18 19 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 20 21 9 20 21 9 20 21 33 34 35 33 34 35 33 34 35 11 24 25 11 24 25 11 24 25 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 1 15 26 1 15 26 1 15 26 37 38 39 37 38 39 37 38 112.0806 -127.1052 -9.2294 26.8966 151.4275 -89.8531 -175.8651 64.2535 -55.1149 65.3582 -172.0908 -51.8297 -49.1841 73.3668 -166.372 -178.5318 -55.9808 64.2804 174.6056 -66.5559 57.1837 -68.7197 50.1188 173.8584 61.381 -179.7805 -56.041 -12.0257 -134.9269 106.6347 -129.4518 107.6469 -10.7915 100.3467 -22.5545 -140.993 53.7028 -67.2507 176.8016 -70.0967 168.9498 53.0021 172.8679 51.9144 -64.0333 179.8953 61.3425 -58.9187 -57.899 -176.4518 63.287 58.4439 -60.1089 179.6299 178.3259 59.3169 -62.8396 59.5253 -59.4837 178.3598 -58.8952 -177.9042 59.9393 62.4191 -60.8088 -176.7057 -54.0157 -177.2436 66.8595 -179.4536 57.3185 -58.5783 -53.0869 65.9117 -174.889 63.096 -177.9054 -58.706 -172.3699 -53.3713 65.8281 27.7616 148.6834 -90.1525 149.1445 -89.9337 31.2304 -91.3248 29.597 150.7611 -58.2433 62.9544 -179.1293 62.3892 -176.4131 -58.4968 179.7047 -59.0976 58.8187 57.6478 -63.9312 178.6432 179.5996 58.0206 -59.405 -62.2972 176.1237 58.6981 -33.3155 -152.5538 82.6325 -154.46 86.3017 -38.512 85.6365 -33.6018 -158.4155 177.434 -62.357 57.6263 -65.2165 54.9925 174.9758 59.5337 179.7427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:15,12,13,14,9,10,7,8,6,11,4,5,3,2,1/E:(2,3)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s4;s5;s7s8;s6;s1s10;s4;s4;s5;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.687313 0.000000 1.456495 2.454094 0.000000 2.458405 3.088719 1.590403 0.000000 2.431314 1.431593 1.576228 2.627843 0.000000 2.388627 2.975511 1.547723 2.611258 2.592856 0.000000 3.000224 3.590540 2.575391 1.553152 2.985466 3.965075 0.000000 2.980173 2.413443 2.574159 3.012951 1.542044 3.954380 2.511752 0.000000 3.573296 2.988878 3.004016 2.576415 2.551315 4.447209 1.521888 1.521978 0.000000 2.352105 4.103024 2.423906 3.700467 3.370199 1.512358 4.875080 4.636465 5.384699 0.000000 1.434355 4.586276 2.361650 3.411286 3.488011 2.353872 4.274757 4.329205 4.970605 1.511733 0.000000 3.846690 3.002467 2.616505 1.546893 3.266974 3.090358 2.527744 3.794362 3.155731 4.502601 4.633999 0.000000 2.876715 4.561422 2.605098 1.552845 3.994743 3.164679 2.476802 4.372520 3.875299 3.920481 3.371460 2.484117 0.000000 2.924274 2.374615 2.610049 4.012022 1.538499 3.112699 4.389508 2.486675 3.870325 3.304271 3.601344 4.703058 5.192027 0.000000 2.414876 5.636490 3.635742 4.760153 4.396548 3.716683 5.346073 5.032894 5.886208 2.534473 1.516620 6.071006 4.712826 4.069788 0.000000 3.275399 2.578028 2.226028 3.261195 2.669546 1.094189 4.556861 4.174912 4.760047 2.176936 3.310545 3.326000 4.054627 3.017564 4.523982 0.000000 3.004040 3.682755 2.205505 2.632443 3.473750 1.093905 4.156264 4.710431 4.905769 2.123082 2.814485 2.864413 2.758853 4.184079 4.277085 1.747275 0.000000 2.726026 4.316722 2.871372 2.182645 3.393168 4.303503 1.098465 2.780925 2.137562 4.900911 3.987799 3.473106 2.631382 4.568943 4.839783 5.052967 4.545471 0.000000 4.003275 4.362977 3.534601 2.188883 3.985642 4.784070 1.097715 3.453400 2.143616 5.783117 5.186588 2.693018 2.730865 5.440336 6.298758 5.351297 4.781624 1.753601 0.000000 3.983875 2.627801 3.527104 4.002506 2.178500 4.760905 3.444400 1.097645 2.130412 5.440004 5.269115 4.545348 5.425297 2.718716 5.858027 4.780492 5.576073 3.764569 4.256119 0.000000 2.711702 3.362162 2.877472 3.428284 2.178021 4.297511 2.798023 1.097456 2.148450 4.657577 4.054210 4.521571 4.527776 2.698155 4.481731 4.699936 5.081107 2.617982 3.780993 1.763056 0.000000 4.328728 2.735315 3.436329 2.887518 2.857667 4.674776 2.165061 2.161216 1.095386 5.821305 5.647845 2.890043 4.284836 4.233748 6.688042 4.783798 5.058595 3.052851 2.462093 2.430912 3.056962 0.000000 4.312520 3.976477 3.989979 3.511177 3.489758 5.482533 2.148592 2.148321 1.096452 6.315334 5.741542 4.123813 4.620749 4.633496 6.498649 5.831831 5.941044 2.422154 2.464945 2.459017 2.432225 1.753535 0.000000 3.299227 4.998426 3.369515 4.438543 4.410038 2.184100 5.731944 5.705218 6.368179 1.094207 2.179701 5.097076 4.378591 4.330922 3.008528 2.715202 2.345842 5.758965 6.555423 6.515116 5.734512 6.758931 7.315485 0.000000 2.810164 4.071420 2.902224 4.390776 3.348251 2.155018 5.418128 4.648025 5.655125 1.094241 2.164802 5.154223 4.854089 2.792210 2.658884 2.394603 3.002420 5.442037 6.407493 5.283753 4.644960 6.080633 6.555081 1.763720 0.000000 2.055291 5.244079 2.857059 3.442990 4.240761 2.768899 4.375281 4.995614 5.357299 2.151692 1.095986 4.643295 2.905682 4.597142 2.143850 3.827110 2.805011 4.046017 5.123262 6.014594 4.740791 6.022902 6.105236 2.412804 3.051420 0.000000 4.636365 3.986517 3.567801 2.189290 4.245990 4.086565 2.769522 4.520200 3.559311 5.442924 5.433016 1.096915 2.668104 5.728743 6.865689 4.380919 3.698114 3.707575 2.479166 5.253256 5.204201 3.229240 4.347899 5.967620 6.170202 5.280008 0.000000 4.139694 3.294420 2.872683 2.202280 3.684109 2.753641 3.498801 4.544454 4.143631 4.199489 4.614558 1.094276 2.775949 4.933727 6.110896 2.863892 2.268871 4.337051 3.718924 5.281462 5.254367 3.872292 5.158279 4.602254 4.898664 4.569066 1.759463 0.000000 4.275837 2.374426 2.930794 2.216711 3.020317 3.491544 2.802209 3.463057 2.866595 4.946366 5.196917 1.091310 3.469451 4.450767 6.556762 3.444912 3.518997 3.851396 3.014833 3.988669 4.379880 2.283084 3.837730 5.639680 5.403389 5.396881 1.750567 1.764767 0.000000 3.891467 5.226557 3.562278 2.196863 4.805740 4.158181 2.704550 4.983266 4.170819 5.001243 4.446827 2.695661 1.097024 6.118973 5.739397 4.956998 3.647285 2.935040 2.496911 5.989760 5.188141 4.470274 4.780394 5.407029 5.939137 3.905875 2.411421 3.094324 3.691193 0.000000 2.562475 5.104109 2.871864 2.208090 4.254319 3.562858 2.720861 4.478751 4.127386 3.929704 2.987215 3.464117 1.095050 5.276747 4.103590 4.576354 3.331858 2.408107 3.092256 5.572280 4.363223 4.768806 4.726815 4.406263 4.838040 2.415921 3.679776 3.804214 4.357422 1.758180 0.000000 3.237823 4.838723 2.887497 2.212936 4.397186 2.869004 3.463302 5.080214 4.750278 3.567730 3.302079 2.764229 1.093589 5.454780 4.720334 3.745956 2.147513 3.669351 3.739491 6.111054 5.282262 5.054846 5.590026 3.776747 4.600447 2.694116 3.031189 2.607559 3.807265 1.759436 1.771033 0.000000 3.382431 2.596505 2.925824 4.411996 2.189811 2.847910 5.092735 3.454656 4.713502 2.947409 3.685000 4.914186 5.497036 1.094381 4.202240 2.486522 3.917710 5.349641 6.111692 3.682629 3.750178 4.941879 5.574203 3.828477 2.252245 4.673203 5.996920 4.904413 4.693824 6.469896 5.671152 5.547482 0.000000 3.909074 2.652056 3.557036 4.801210 2.181199 4.125645 4.955935 2.671275 4.116847 4.378487 4.670432 5.358008 6.100363 1.097079 5.013344 3.876958 5.178058 5.179205 5.960447 2.439093 2.950285 4.372278 4.737026 5.378996 3.777543 5.671582 6.347772 5.666559 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13229 0.85938 0.93259 0.94600 0.98253 1.33349 1.13018 0.18905 0.44111 0.35542 1.13225 0.85951 0.93572 0.92273 1.20742 1.11678 1.15129 0.40682 0.31830 0.40012 1.17450 0.81370 0.73714 0.57051 0.83750 0.88582 0.77411 -0.06038 -0.05066 -0.06312 1.17440 0.81389 0.72503 0.51270 0.85435 0.84307 0.86229 -0.02354 -0.03292 -0.01330 1.17446 0.81381 0.74378 0.49475 0.84036 0.89355 0.77867 -0.02838 0.08911 -0.01112 1.17419 0.81410 0.72053 0.66133 0.85732 0.94094 0.90599 0.06769 0.27777 0.19302 1.17427 0.81411 0.72282 0.63541 0.90005 0.88397 0.88977 0.15664 0.11356 0.15900 1.17425 0.81410 0.72383 0.62695 0.88964 0.89478 0.89866 0.14097 0.14745 0.18668 1.17423 0.81418 0.72210 0.61744 0.89289 0.86700 0.92606 0.16246 0.05189 0.19821 1.17422 0.81414 0.72650 0.61397 0.89172 0.92958 0.88091 0.14551 0.23973 0.10630 1.17438 0.81404 0.74867 0.50202 0.75244 0.94080 0.88381 -0.00891 0.11355 0.04483 1.17421 0.81422 0.72307 0.70961 0.90239 0.93681 0.88712 0.21420 0.23527 0.17141 1.17423 0.81418 0.72402 0.71322 0.91662 0.87574 0.92508 0.22502 0.17545 0.24905 1.17421 0.81414 0.72496 0.70517 0.91110 0.88398 0.93649 0.19056 0.18947 0.27609 1.17420 0.81425 0.72793 0.68580 0.90189 0.91805 0.91388 0.18645 0.22128 0.20125 0.51566 0.21543 0.52066 0.25398 0.51705 0.26353 0.51955 0.28093 0.52017 0.28366 0.51481 0.25687 0.51938 0.26685 0.51961 0.27881 0.51829 0.24255 0.52032 0.24890 0.52660 0.27003 0.51550 0.28465 0.51806 0.26690 0.51422 0.22139 0.51440 0.26535 0.51508 0.24321 0.51867 0.27318 0.51572 0.24855 0.51539 0.27883 0.51306 0.24335 0.49740 0.16466 0.51370 0.27184 0.51363 0.26753 0.51376 0.25476 0.6639 0.9767 -0.2112 1.1997 -89.5778 -88.5080 -97.2144 -3.5201 -2.6957 0.1112 2.1889 3.2587 -5.4476 -3.5201 -2.6957 0.1112 5.1928 22.2591 4.1602 -12.5914 3.5457 -0.3407 3.1326 -0.3801 -5.1140 3.1197 -1908.7495 -1198.4002 -738.8805 -40.6991 -4.5101 -48.7128 -29.7658 -14.4970 -7.0712 -500.0091 -448.5644 -326.6655 -12.4186 7.9510 -12.3144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,12,13,14,9,10,7,8,6,11,4,5,3,2,1/E:(2,3)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s4;s5;s7s8;s6;s1s10;s4;s4;s5;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728291 0.000000 1.504412 2.451462 0.000000 2.494348 3.087025 1.586161 0.000000 2.431351 1.495148 1.580853 2.650474 0.000000 2.438214 2.960546 1.561426 2.631308 2.604111 0.000000 3.004177 3.610725 2.570142 1.561279 2.997997 3.984495 0.000000 2.967563 2.486970 2.581473 3.035044 1.547955 3.972391 2.521409 0.000000 3.591765 3.020832 3.012995 2.598174 2.568648 4.474212 1.541057 1.540000 0.000000 2.400796 4.171940 2.481333 3.732835 3.432730 1.550651 4.907212 4.696597 5.450205 0.000000 1.487921 4.675465 2.446103 3.466228 3.550697 2.431853 4.310731 4.380821 5.039592 1.543801 0.000000 3.889636 2.968503 2.607429 1.555134 3.295256 3.102953 2.554285 3.826214 3.177717 4.538056 4.699221 0.000000 2.867699 4.543928 2.573113 1.554038 3.989333 3.142466 2.502258 4.379690 3.911142 3.866254 3.340455 2.515123 0.000000 2.891586 2.453895 2.601254 4.020299 1.542930 3.072891 4.407354 2.527918 3.916426 3.317005 3.615777 4.715692 5.150346 0.000000 2.443654 5.742852 3.720180 4.811141 4.454153 3.808266 5.365381 5.068085 5.939260 2.609421 1.529455 6.137372 4.686358 4.097501 0.000000 3.286431 2.507109 2.207150 3.280093 2.623977 1.101881 4.559200 4.139489 4.746706 2.227238 3.375630 3.355935 4.058009 2.908460 4.597036 0.000000 3.086751 3.603826 2.203644 2.621150 3.465563 1.103217 4.153673 4.708896 4.900057 2.185904 2.937759 2.811081 2.742907 4.144723 4.421687 1.773608 0.000000 2.674666 4.326800 2.839476 2.178613 3.370316 4.288849 1.108414 2.765508 2.168411 4.882644 3.964256 3.495949 2.636327 4.544682 4.794709 5.017776 4.533725 0.000000 4.005125 4.393144 3.526723 2.181517 4.016515 4.797932 1.108414 3.490791 2.188426 5.801263 5.205709 2.714977 2.743881 5.475846 6.302642 5.365062 4.760477 1.784434 0.000000 3.954494 2.725158 3.535225 4.053702 2.174152 4.771261 3.497309 1.110194 2.196403 5.482995 5.300045 4.619798 5.459442 2.727830 5.858051 4.730488 5.572886 3.782382 4.353878 0.000000 2.630831 3.430289 2.847467 3.407807 2.161792 4.272750 2.774803 1.107295 2.175896 4.662420 4.037263 4.521512 4.476659 2.724984 4.450974 4.629420 5.049539 2.556696 3.785120 1.785012 0.000000 4.330311 2.710036 3.406285 2.881387 2.848278 4.658488 2.188474 2.179405 1.106792 5.853322 5.695886 2.876968 4.306277 4.254731 6.728485 4.729954 4.994714 3.092709 2.528473 2.520882 3.091733 0.000000 4.353330 4.021196 4.022348 3.548330 3.521452 5.529222 2.182939 2.179680 1.107341 6.403508 5.832190 4.151513 4.680953 4.704846 6.571597 5.831150 5.957486 2.493968 2.519872 2.529829 2.501969 1.780641 0.000000 3.351117 5.058068 3.413775 4.443668 4.475241 2.218476 5.741515 5.764788 6.419914 1.104622 2.208277 5.101733 4.287033 4.364187 3.110960 2.799501 2.400239 5.722658 6.539838 6.565369 5.740401 6.774138 7.390139 0.000000 2.862545 4.207974 2.994948 4.462463 3.458498 2.206574 5.491590 4.755292 5.768705 1.104751 2.181436 5.234218 4.829410 2.851250 2.704451 2.447088 3.067079 5.455456 6.474034 5.365066 4.696681 6.165844 6.690232 1.787295 0.000000 2.119388 5.320216 2.933870 3.487905 4.302854 2.856897 4.398879 5.042946 5.416206 2.183132 1.112395 4.699792 2.863767 4.618427 2.172163 3.920287 2.950528 4.016394 5.118136 6.052369 4.718174 6.062079 6.184466 2.425530 3.073487 0.000000 4.672218 3.949774 3.558321 2.184968 4.263434 4.117550 2.764028 4.526393 3.543933 5.486304 5.496061 1.107169 2.722501 5.738720 6.924063 4.435985 3.678811 3.715451 2.458999 5.310712 5.180219 3.191316 4.329972 5.980730 6.255081 5.334191 0.000000 4.195583 3.294945 2.883204 2.213155 3.745565 2.778608 3.528485 4.604168 4.187746 4.235789 4.680724 1.105807 2.770700 4.968653 6.187718 2.944189 2.201153 4.352030 3.732139 5.381333 5.271197 3.882727 5.206438 4.599927 4.982710 4.619540 1.784430 0.000000 4.273813 2.270523 2.870727 2.216269 2.996033 3.435320 2.848975 3.475371 2.897040 4.931797 5.221732 1.099861 3.497010 4.412711 6.581612 3.379968 3.401536 3.886974 3.098596 4.050446 4.373207 2.285892 3.879670 5.602512 5.433637 5.422531 1.799977 1.776685 0.000000 3.879527 5.212903 3.532604 2.182939 4.806589 4.148245 2.712114 4.989085 4.196296 4.958099 4.416804 2.725106 1.106440 6.091261 5.705345 4.978802 3.631512 2.934197 2.485292 6.036178 5.136942 4.494685 4.824042 5.320368 5.928063 3.855256 2.462750 3.086332 3.745464 0.000000 2.494747 5.069575 2.814573 2.203591 4.207560 3.512069 2.737607 4.449516 4.149529 3.826638 2.886123 3.491756 1.103505 5.186190 4.006246 4.538755 3.324125 2.399363 3.111942 5.559640 4.269128 4.783190 4.784095 4.277827 4.751871 2.309069 3.734974 3.800406 4.372510 1.789464 0.000000 3.261126 4.810784 2.870954 2.227442 4.400255 2.845110 3.498821 5.098475 4.792168 3.505558 3.289813 2.787323 1.105756 5.410726 4.724570 3.761568 2.132833 3.687159 3.757822 6.148285 5.245069 5.069550 5.656219 3.666592 4.562991 2.680167 3.091223 2.584495 3.813007 1.779697 1.795848 0.000000 3.336018 2.660748 2.889949 4.389865 2.198542 2.759623 5.090600 3.497495 4.750820 2.915499 3.667327 4.896516 5.411723 1.103676 4.220814 2.336485 3.829981 5.303236 6.121830 3.712321 3.771097 4.950156 5.638396 3.824327 2.275010 4.660415 5.984048 4.904802 4.624996 6.402684 5.538231 5.450102 0.000000 3.877938 2.741612 3.554585 4.821427 2.179992 4.098020 4.983653 2.708020 4.165199 4.402124 4.690071 5.385223 6.078322 1.108393 5.034253 3.775158 5.144361 5.167133 6.015243 2.436532 2.991433 4.404944 4.806779 5.425729 3.841461 5.700407 6.370079 5.721276 4.890296 6.951087 6.136472 6.410584 1.786604 0.000000 2.531560 3.425257 2.849934 4.296588 2.193750 3.404555 4.573073 2.829625 4.251884 3.206413 3.143866 5.280063 5.203250 1.102159 3.268835 3.530018 4.474777 4.439248 5.679990 3.154335 2.570940 4.825144 4.918526 4.261562 2.694887 4.210513 6.253611 5.561446 5.147466 6.187501 5.004974 5.504020 1.798024 1.788865 0.000000 4.435238 0.991510 3.316361 3.991290 2.024332 3.833257 4.279487 2.674589 3.369846 4.906248 5.417270 3.855563 5.483363 2.562956 6.330788 3.264678 4.547124 4.962436 5.049857 2.489482 3.648198 2.982702 4.211692 5.819593 4.759126 6.155611 4.762053 4.219546 3.017966 6.126823 5.956370 5.793781 2.830771 2.426255 3.605299 0.000000 3.414699 6.583160 4.562791 5.625054 5.392616 4.337894 6.321276 6.127356 6.977828 2.921713 2.177829 6.870026 5.314302 4.955971 1.105757 5.102511 4.821757 5.769787 7.211083 6.910558 5.549184 7.726696 7.643059 3.038010 3.004630 2.511793 7.648873 6.777535 7.378364 6.319964 4.646225 5.161117 4.889720 5.900479 4.172827 7.193704 0.000000 2.718634 5.513099 3.869663 5.174592 4.210834 4.000596 5.639932 4.822100 5.930315 2.848261 2.180176 6.442128 5.352552 3.508104 1.104856 4.576573 4.819523 5.130078 6.665885 5.441789 4.196641 6.696592 6.541273 3.512247 2.512905 3.096748 7.317616 6.533732 6.712431 6.398556 4.768206 5.448159 3.649368 4.318332 2.562811 5.951288 1.794447 0.000000 2.678743 6.257220 4.143122 4.995224 4.866588 4.547824 5.274382 5.164799 5.912119 3.549586 2.178921 6.451912 4.760205 4.669477 1.104200 5.412622 5.093389 4.510826 6.148102 5.983508 4.378214 6.819936 6.387789 4.070738 3.742134 2.518513 7.122681 6.645682 6.938555 5.668888 3.891130 4.983726 5.001793 5.531654 3.762336 6.835619 1.790642 1.790097 0.000000 0.8134261 0.5635780 0.4804662 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= 197 197 197 197 197 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9249 LenP2D= 31160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.55D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.905677046334 -659.028832459198 -0.123155412864 -659.324544684803 -0.295712225605 -659.330365275446 -0.005820590643 -659.334356515622 -0.003991240176 -659.334426253710 -0.000069738088 -659.334436701822 -0.000010448112 -659.334701153860 -0.000264452037 -659.334702363247 -0.000001209387 -659.334702238140 0.000000125107 -659.334702506058 -0.000000267919 -659.334702509324 -0.000000003266 -659.334702509897 -0.000000000573 -659.334702509932 -0.000000000034 -659.334702509886 0.000000000045 -659.334702510 15 6.567312666534e+02 -3.940828671366e+03 1.422554245501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.61189454e-01 3.84264356e-01 -8.31047212e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 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 -0.012631107 0.010790668 0.020979277 -0.011147472 -0.018752894 -0.030324295 -0.022866370 -0.005737652 -0.014143663 -0.006962764 -0.007641598 0.002442720 0.011614377 0.011373850 0.025168991 -0.006778886 -0.000758282 -0.013244615 0.001090551 0.001487227 0.001166335 -0.000888575 -0.004816851 0.004909637 -0.003907176 -0.000800609 0.001937103 0.009354456 0.003793147 -0.008434718 0.026487721 -0.001413783 0.005339094 -0.002349358 0.002945796 -0.001041834 0.005321458 0.004902341 0.000691625 0.008502815 -0.002144728 0.000112474 -0.001680456 0.000046255 0.008993332 -0.005443837 0.004699581 -0.001169960 -0.005170211 -0.006977860 -0.000577647 0.006260850 -0.000788574 0.003874726 -0.003288665 -0.006980083 -0.002453376 0.000726660 0.010023039 -0.002284863 0.005357432 -0.000694452 0.003302212 -0.004240096 0.000739683 -0.006606388 -0.004345781 0.001152954 0.006217344 0.004181358 -0.003813526 -0.002964491 0.003218262 0.006125378 0.002875056 0.003023908 -0.011307506 -0.001748457 -0.001853400 -0.007174260 0.003620796 0.004412727 -0.000239035 -0.006090661 -0.000179055 0.007656881 -0.001433390 -0.006395990 -0.001627975 -0.000614563 0.004184001 0.002251884 0.005134891 0.004670637 -0.002569361 -0.006621156 0.004541313 -0.002551388 -0.005766635 -0.006326887 0.004774742 0.003106731 0.004098933 -0.001010299 0.004217126 -0.007054787 0.013835228 -0.000131702 0.006003247 -0.002217908 -0.002326385 -0.000658645 0.006631041 -0.002276439 0.001118811 -0.003211073 0.006165769 0.030324295 0.007715927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.347318507622 -659.347346808546 -0.000028300924 -659.347346864351 -0.000000055804 -659.347347149337 -0.000000284986 -659.347347165565 -0.000000016228 -659.347347169471 -0.000000003907 -659.347347169578 -0.000000000106 -659.347347169567 0.000000000010 -659.347347170 8 6.558677937165e+02 -3.920265120455e+03 1.412902747177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750979 -18.743653 -9.949680 -9.944306 -9.940046 -9.899008 -9.891380 -9.885109 -9.882184 -9.881686 -9.878627 -9.877050 -9.872538 -9.867066 -9.859201 -0.923245 -0.912130 -0.743696 -0.704401 -0.697322 -0.685624 -0.649981 -0.607018 -0.596473 -0.593396 -0.554577 -0.518367 -0.510176 -0.502991 -0.456157 -0.435036 -0.422318 -0.413569 -0.398876 -0.394569 -0.378271 -0.374524 -0.368353 -0.357508 -0.350096 -0.346498 -0.343579 -0.328888 -0.323109 -0.317279 -0.313589 -0.309979 -0.303175 -0.292241 -0.289318 -0.287943 -0.280858 -0.270400 -0.267177 -0.254214 -0.247125 -0.238082 -0.210485 -0.189087 0.043325 0.064587 0.082292 0.086036 0.088431 0.103303 0.110712 0.114610 0.120987 0.123473 0.128267 0.135453 0.140036 0.142922 0.148505 0.150008 0.157088 0.163491 0.169408 0.171599 0.175338 0.177847 0.182761 0.184991 0.191067 0.193379 0.198020 0.205999 0.208288 0.214587 0.218642 0.228486 0.234013 0.243405 0.246358 0.255014 0.259982 0.263782 0.269770 0.280034 0.289012 0.295670 0.309638 0.320012 0.328129 0.334122 0.339319 0.345080 0.357757 0.363740 0.370473 0.377027 0.386180 0.396820 0.408443 0.414089 0.421708 0.432987 0.436151 0.445160 0.458323 0.467608 0.481601 0.495820 0.505823 0.514390 0.525895 0.535326 0.553544 0.563769 0.584613 0.593152 0.607014 0.633697 0.640850 0.675304 0.693555 0.700067 0.761329 0.823122 0.832856 0.871770 0.885509 0.924310 0.926188 0.933122 0.938753 0.970967 0.976169 0.988760 1.004663 1.013111 1.018232 1.043118 1.047104 1.056160 1.064380 1.077488 1.086637 1.099891 1.110519 1.145106 1.151880 1.162112 1.177466 1.191372 1.193891 1.213487 1.218820 1.228265 1.241411 1.255608 1.281582 1.289871 1.306618 1.326925 1.354010 1.391899 1.428371 1.461745 1.486096 1.526847 1.772734 1.874809 22.450623 22.515956 22.599005 22.616603 22.621272 22.644535 22.661805 22.677268 22.685313 22.700081 22.709089 22.734882 22.755671 41.558040 41.630681 29.117853 29.117082 15.960275 15.959721 15.960092 15.959751 15.956693 15.955863 15.956069 15.956314 15.954782 15.957604 15.957029 15.955812 15.955866 2.354041 2.469376 1.442235 1.564949 1.478702 1.419868 1.433225 1.399313 1.375248 1.406383 1.411179 1.480534 1.406247 1.460069 1.463738 1.103010 1.103364 1.386259 1.066852 1.097285 1.122192 1.205500 1.148010 1.054471 1.119113 1.147024 1.017843 1.279575 1.172349 1.205875 1.119870 1.275475 1.324041 1.252788 1.374486 1.348228 1.254667 1.634728 1.603834 1.570137 1.662815 1.606400 2.202906 2.228883 1.615618 1.707752 1.358647 1.194536 1.090736 1.378683 1.394459 1.177428 1.325852 1.133455 1.126734 1.255713 1.327132 1.239147 1.209708 1.289911 1.307471 1.124666 1.072456 1.275807 1.138457 1.109118 1.227377 1.322896 1.122391 1.080321 1.338069 1.117633 1.412157 1.125271 1.432841 1.344780 1.385798 1.483530 1.630222 1.167478 1.503509 1.357925 1.612055 1.503787 1.610616 1.392065 1.422122 1.462989 1.740939 1.720804 1.547932 1.968090 2.130582 2.007920 2.085638 1.821835 2.450156 1.646334 1.849467 2.461790 2.487202 2.137507 1.901644 2.104198 2.003640 2.539418 2.265570 2.138551 2.030442 1.751604 2.171674 2.128105 1.963400 1.911442 1.897008 2.043102 2.015991 1.891191 2.025216 2.142785 2.182820 2.171795 2.429211 2.744046 2.667881 2.846553 2.899406 2.860564 2.855381 2.812384 3.003353 2.906151 2.873790 2.885751 2.954886 3.104832 3.040881 2.807761 2.911643 2.913068 2.720648 2.690567 2.707940 2.679381 2.715497 2.805256 2.736262 2.741103 2.770853 2.716157 2.726632 2.865454 2.806364 2.856771 2.698931 2.761691 2.880405 2.873934 2.905469 2.815095 2.745329 2.880218 3.043285 3.146139 3.328015 3.170868 5.082827 5.457975 57.420144 57.416994 57.407817 57.403275 57.414509 57.381811 57.385070 57.398840 57.393651 57.382217 57.384168 57.398908 57.396906 105.846914 105.839926 6.558677937165D+02 PT2614.900S 2017-05-29T21:16:40.000+02:00 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 O O 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 -0.302029 -0.450934 0.380880 0.284022 0.211016 -0.612879 -0.449594 -0.497318 -0.426457 -0.522576 0.034383 -0.768306 -0.792633 -0.806180 -0.744987 0.268910 0.225364 0.219421 0.199514 0.196168 0.228313 0.213775 0.201582 0.239163 0.230776 0.203375 0.199848 0.215044 0.264392 0.220254 0.241708 0.208152 0.235739 0.205783 0.243593 0.337942 0.214463 0.218836 0.231479 0.00000 -9.89901 -9.89138 -9.88511 -9.88218 -9.88169 -9.87863 -9.87705 -9.87254 -9.86707 -9.85920 -0.92325 -0.91213 -0.74370 -0.70440 -0.69732 -0.68562 -0.64998 -0.60702 -0.59647 -0.59340 -0.55458 -0.51837 -0.51018 -0.50299 -0.45616 -0.43504 -0.42232 -0.41357 -0.39888 -0.39457 -0.37827 -0.37452 -0.36835 -0.35751 -0.35010 -0.34650 -0.34358 -0.32889 -0.32311 -0.31728 -0.31359 -0.30998 -0.30317 -0.29224 -0.28932 -0.28794 -0.28086 -0.27040 -0.26718 -0.25421 -0.24712 -0.23808 -0.21048 -0.18909 0.04333 0.06459 0.08229 0.08604 0.08843 0.10330 0.11071 0.11461 0.12099 0.12347 0.12827 0.13545 0.14004 0.14292 0.14850 0.15001 0.15709 0.16349 0.16941 0.17160 0.17534 0.17785 0.18276 0.18499 0.19107 0.19338 0.19802 0.20600 0.20829 0.21459 0.21864 0.22849 0.23401 0.24341 0.24636 0.25501 0.25998 0.26378 0.26977 0.28003 0.28901 0.29567 0.30964 0.32001 0.32813 0.33412 0.33932 0.34508 0.35776 0.36374 0.37047 0.37703 0.38618 0.39682 0.40844 0.41409 0.42171 0.43299 0.43615 0.44516 0.45832 0.46761 0.48160 0.49582 0.50582 0.51439 0.52590 0.53533 0.55354 0.56377 0.58461 0.59315 0.60701 0.63370 0.64085 0.67530 0.69356 0.70007 0.76133 0.82312 0.83286 0.87177 0.88551 0.92431 0.92619 0.93312 0.93875 0.97097 0.97617 0.98876 1.00466 1.01311 1.01823 1.04312 1.04710 1.05616 1.06438 1.07749 1.08664 1.09989 1.11052 1.14511 1.15188 1.16211 1.17747 1.19137 1.19389 1.21349 1.21882 1.22827 1.24141 1.25561 1.28158 1.28987 1.30662 1.32693 1.35401 1.39190 1.42837 1.46174 1.48610 1.52685 1.77273 1.87481 22.45062 22.51596 22.59900 22.61660 22.62127 22.64454 22.66181 22.67727 22.68531 22.70008 22.70909 22.73488 22.75567 41.55804 41.63068 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 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0.51065 0.28885 0.50814 0.24584 0.48957 0.17623 0.50887 0.28133 0.50984 0.27486 0.50912 0.25896 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 O O 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 -0.330335 -0.476431 0.377145 0.261676 0.195214 -0.581954 -0.437768 -0.463570 -0.404842 -0.499018 0.045821 -0.745188 -0.771173 -0.779747 -0.730660 0.260710 0.218239 0.214352 0.192071 0.190835 0.222075 0.209684 0.194456 0.226957 0.221600 0.196189 0.194214 0.204225 0.267676 0.212600 0.240826 0.203600 0.232775 0.200502 0.246029 0.334198 0.209794 0.215299 0.231920 0.00000 3.62924690e-01 4.12625926e-01 -9.28194421e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9225 1.0488 -0.2359 1.4165 -90.1373 -88.4930 -97.2390 -3.4283 -2.3265 -0.3071 1.8192 3.4634 -5.2826 -3.4283 -2.3265 -0.3071 11.3779 23.5757 3.7447 -11.3095 2.5426 1.3116 3.9943 0.6135 -6.4992 3.4785 -1944.0531 -1192.9836 -768.0514 -37.1605 -8.1104 -45.4666 -31.3097 -17.0458 -9.6128 -504.7872 -459.1950 -327.8244 -14.1096 6.9527 -13.8793 0 -659.3473472 9.244E-9 4.488E-5 1.3525119,2.5749665,-3.9274784,-2.5488284,-1.7296975,-0.2283162 C01 [X(C13H24O2)] 0.3629247 0.4126259 -0.0928194 @ -0.000020766 0.000011386 -0.000120479 0.000008867 -0.000073952 0.000134609 0.000059522 -0.000030022 0.000095462 -0.000059999 -0.000074370 -0.000022262 -0.000086044 0.000094016 -0.000130539 0.000034591 0.000002769 -0.000139064 0.000023943 0.000005662 0.000020964 -0.000082764 -0.000014665 0.000062949 -0.000034491 0.000014356 -0.000025966 0.000078246 -0.000023798 -0.000121148 -0.000010129 0.000013312 0.000120584 -0.000062274 -0.000016274 0.000003593 0.000045989 -0.000001883 0.000068460 0.000022049 0.000119065 -0.000037865 -0.000006962 0.000053317 0.000071702 -0.000006990 -0.000003702 0.000055008 0.000018469 -0.000008246 0.000061687 0.000011043 0.000004813 -0.000025639 0.000005351 -0.000016984 -0.000003187 0.000010054 -0.000007826 -0.000018999 0.000018503 -0.000011345 -0.000026487 0.000021812 -0.000008226 0.000012773 0.000015321 -0.000014738 -0.000006591 -0.000034522 0.000000868 0.000022073 -0.000021669 -0.000005478 0.000038663 0.000015136 0.000008039 -0.000018823 0.000042979 -0.000016149 0.000017885 0.000004287 0.000001143 0.000020316 0.000026959 -0.000022919 0.000008058 0.000020155 -0.000003129 0.000012675 -0.000019026 0.000007545 -0.000001799 -0.000011459 0.000007285 -0.000004250 -0.000028478 -0.000009696 0.000015925 -0.000003997 -0.000027545 0.000000679 -0.000032900 -0.000008623 -0.000012399 0.000001519 0.000051326 -0.000057786 0.000023407 0.000020814 -0.000014994 -0.000005202 -0.000029287 -0.000027609 0.000019472 0.000013142 -0.000028180 188.13789999999995 AuxInfo=1/0/N:15,12,13,14,9,10,7,8,6,11,4,5,3,2,1/E:(2,3)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s4;s5;s7s8;s6;s1s10;s4;s4;s5;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000065428 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,12,13,14,9,10,7,8,6,11,4,5,3,2,1/E:(2,3)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s4;s5;s7s8;s6;s1s10;s4;s4;s5;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19822.inp" -scrdir="/scratch/" chk=000065428-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 000065428 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 16 16 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 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 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 (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| 0.000303 0.000083 0.018182 0.006401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.260234e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1192.1472206465 198 456 198 59 59 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 39 39 39 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 0 188.13789999999995 AuxInfo=1/0/N:15,12,13,14,9,10,7,8,6,11,4,5,3,2,1/E:(2,3)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s4;s5;s7s8;s6;s1s10;s4;s4;s5;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728291 0.000000 1.504412 2.451462 0.000000 2.494349 3.087025 1.586161 0.000000 2.431351 1.495148 1.580853 2.650475 0.000000 2.438214 2.960546 1.561426 2.631309 2.604111 0.000000 3.004176 3.610725 2.570142 1.561279 2.997997 3.984495 0.000000 2.967563 2.486970 2.581473 3.035044 1.547955 3.972391 2.521408 0.000000 3.591765 3.020833 3.012996 2.598175 2.568649 4.474212 1.541057 1.540000 0.000000 2.400796 4.171941 2.481333 3.732835 3.432731 1.550651 4.907212 4.696597 5.450206 0.000000 1.487920 4.675465 2.446103 3.466228 3.550696 2.431853 4.310731 4.380821 5.039592 1.543801 0.000000 3.889635 2.968502 2.607429 1.555134 3.295257 3.102952 2.554286 3.826213 3.177718 4.538056 4.699221 0.000000 2.867699 4.543928 2.573113 1.554038 3.989333 3.142465 2.502259 4.379689 3.911143 3.866254 3.340455 2.515123 0.000000 2.891586 2.453896 2.601254 4.020300 1.542930 3.072891 4.407354 2.527918 3.916427 3.317005 3.615777 4.715692 5.150347 0.000000 2.443653 5.742852 3.720179 4.811141 4.454152 3.808266 5.365380 5.068085 5.939260 2.609421 1.529454 6.137372 4.686358 4.097502 0.000000 3.286431 2.507109 2.207150 3.280092 2.623976 1.101881 4.559199 4.139488 4.746706 2.227238 3.375630 3.355934 4.058008 2.908460 4.597035 0.000000 3.086751 3.603826 2.203644 2.621151 3.465563 1.103217 4.153674 4.708895 4.900058 2.185903 2.937759 2.811081 2.742908 4.144723 4.421686 1.773607 0.000000 2.674666 4.326800 2.839476 2.178613 3.370317 4.288849 1.108413 2.765508 2.168411 4.882644 3.964257 3.495949 2.636328 4.544683 4.794709 5.017775 4.533726 0.000000 4.005125 4.393145 3.526724 2.181517 4.016516 4.797932 1.108415 3.490790 2.188426 5.801263 5.205709 2.714978 2.743882 5.475846 6.302641 5.365061 4.760479 1.784433 0.000000 3.954494 2.725158 3.535225 4.053702 2.174152 4.771261 3.497309 1.110194 2.196404 5.482995 5.300045 4.619798 5.459443 2.727830 5.858051 4.730488 5.572887 3.782382 4.353879 0.000000 2.630832 3.430289 2.847467 3.407808 2.161792 4.272750 2.774802 1.107295 2.175897 4.662421 4.037263 4.521513 4.476659 2.724985 4.450974 4.629420 5.049539 2.556696 3.785120 1.785012 0.000000 4.330311 2.710036 3.406285 2.881387 2.848279 4.658488 2.188474 2.179404 1.106792 5.853323 5.695886 2.876969 4.306277 4.254731 6.728485 4.729954 4.994714 3.092709 2.528473 2.520883 3.091733 0.000000 4.353331 4.021197 4.022348 3.548330 3.521453 5.529222 2.182939 2.179680 1.107341 6.403509 5.832190 4.151513 4.680954 4.704847 6.571597 5.831150 5.957487 2.493968 2.519872 2.529830 2.501969 1.780642 0.000000 3.351116 5.058068 3.413775 4.443669 4.475241 2.218477 5.741515 5.764788 6.419915 1.104622 2.208277 5.101733 4.287033 4.364187 3.110960 2.799501 2.400239 5.722659 6.539838 6.565369 5.740401 6.774139 7.390139 0.000000 2.862545 4.207974 2.994948 4.462463 3.458498 2.206574 5.491590 4.755292 5.768705 1.104751 2.181435 5.234218 4.829410 2.851251 2.704450 2.447089 3.067079 5.455456 6.474034 5.365066 4.696681 6.165844 6.690233 1.787294 0.000000 2.119387 5.320216 2.933870 3.487905 4.302854 2.856897 4.398879 5.042945 5.416207 2.183132 1.112395 4.699792 2.863767 4.618427 2.172162 3.920286 2.950529 4.016395 5.118136 6.052369 4.718175 6.062079 6.184467 2.425530 3.073486 0.000000 4.672218 3.949773 3.558321 2.184968 4.263434 4.117550 2.764029 4.526392 3.543934 5.486304 5.496062 1.107170 2.722501 5.738720 6.924062 4.435985 3.678811 3.715451 2.459000 5.310713 5.180220 3.191316 4.329973 5.980731 6.255081 5.334191 0.000000 4.195583 3.294945 2.883204 2.213155 3.745565 2.778608 3.528485 4.604168 4.187747 4.235789 4.680724 1.105807 2.770700 4.968653 6.187718 2.944189 2.201154 4.352030 3.732140 5.381333 5.271197 3.882727 5.206438 4.599928 4.982710 4.619540 1.784430 0.000000 4.273812 2.270522 2.870727 2.216269 2.996033 3.435320 2.848975 3.475370 2.897041 4.931797 5.221732 1.099861 3.497010 4.412711 6.581612 3.379967 3.401536 3.886974 3.098597 4.050445 4.373207 2.285892 3.879670 5.602512 5.433636 5.422531 1.799978 1.776685 0.000000 3.879527 5.212903 3.532604 2.182939 4.806589 4.148246 2.712114 4.989085 4.196296 4.958099 4.416804 2.725106 1.106441 6.091261 5.705345 4.978802 3.631513 2.934196 2.485292 6.036178 5.136942 4.494685 4.824042 5.320369 5.928063 3.855256 2.462750 3.086332 3.745464 0.000000 2.494747 5.069575 2.814574 2.203591 4.207560 3.512069 2.737607 4.449516 4.149529 3.826639 2.886123 3.491757 1.103506 5.186190 4.006246 4.538754 3.324125 2.399363 3.111942 5.559640 4.269128 4.783190 4.784095 4.277828 4.751871 2.309069 3.734974 3.800407 4.372510 1.789465 0.000000 3.261126 4.810784 2.870954 2.227442 4.400255 2.845110 3.498822 5.098475 4.792169 3.505558 3.289813 2.787322 1.105756 5.410726 4.724569 3.761567 2.132833 3.687159 3.757822 6.148285 5.245070 5.069550 5.656219 3.666592 4.562991 2.680167 3.091223 2.584496 3.813007 1.779698 1.795849 0.000000 3.336018 2.660748 2.889949 4.389865 2.198542 2.759622 5.090599 3.497495 4.750821 2.915499 3.667326 4.896515 5.411722 1.103676 4.220814 2.336485 3.829981 5.303236 6.121830 3.712320 3.771097 4.950156 5.638396 3.824327 2.275010 4.660415 5.984048 4.904802 4.624995 6.402684 5.538231 5.450101 0.000000 3.877937 2.741612 3.554584 4.821427 2.179992 4.098020 4.983652 2.708020 4.165200 4.402124 4.690070 5.385222 6.078321 1.108393 5.034252 3.775158 5.144361 5.167133 6.015243 2.436531 2.991433 4.404944 4.806780 5.425728 3.841460 5.700406 6.370079 5.721276 4.890295 6.951086 6.136472 6.410584 1.786604 0.000000 2.531560 3.425258 2.849933 4.296588 2.193750 3.404554 4.573072 2.829625 4.251884 3.206414 3.143865 5.280063 5.203250 1.102160 3.268835 3.530018 4.474777 4.439248 5.679990 3.154335 2.570940 4.825144 4.918526 4.261562 2.694887 4.210513 6.253611 5.561446 5.147466 6.187501 5.004973 5.504019 1.798024 1.788865 0.000000 4.435238 0.991510 3.316361 3.991290 2.024332 3.833256 4.279487 2.674590 3.369847 4.906249 5.417270 3.855563 5.483363 2.562956 6.330788 3.264678 4.547124 4.962437 5.049858 2.489483 3.648198 2.982702 4.211693 5.819593 4.759126 6.155611 4.762053 4.219545 3.017965 6.126823 5.956370 5.793781 2.830771 2.426256 3.605299 0.000000 3.414699 6.583160 4.562790 5.625054 5.392616 4.337893 6.321275 6.127355 6.977828 2.921713 2.177829 6.870025 5.314302 4.955971 1.105757 5.102510 4.821756 5.769787 7.211082 6.910557 5.549184 7.726696 7.643059 3.038010 3.004629 2.511792 7.648873 6.777535 7.378364 6.319963 4.646224 5.161117 4.889720 5.900478 4.172827 7.193704 0.000000 2.718634 5.513099 3.869662 5.174592 4.210833 4.000595 5.639931 4.822100 5.930315 2.848262 2.180176 6.442127 5.352552 3.508105 1.104857 4.576573 4.819523 5.130078 6.665885 5.441789 4.196640 6.696592 6.541273 3.512247 2.512905 3.096748 7.317616 6.533733 6.712431 6.398556 4.768206 5.448159 3.649368 4.318332 2.562811 5.951288 1.794447 0.000000 2.678743 6.257221 4.143123 4.995225 4.866589 4.547825 5.274382 5.164799 5.912119 3.549586 2.178921 6.451913 4.760205 4.669478 1.104200 5.412622 5.093390 4.510827 6.148103 5.983508 4.378214 6.819936 6.387789 4.070738 3.742134 2.518514 7.122681 6.645683 6.938555 5.668888 3.891130 4.983727 5.001793 5.531654 3.762337 6.835620 1.790642 1.790097 0.000000 C13H24O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,12,13,14,9,10,7,8,6,11,4,5,3,2,1/E:(2,3)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s3;s4;s5;s7s8;s6;s1s10;s4;s4;s5;s11;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8134261 0.5635780 0.4804662 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= 9591 NPrTT= 47358 LenC2= 9249 LenP2D= 31160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.55D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.944914724691 -659.054957896652 -0.110043171960 -659.333545928966 -0.278588032314 -659.342249890060 -0.008703961094 -659.347001977798 -0.004752087738 -659.347135105754 -0.000133127956 -659.347146610417 -0.000011504663 -659.347148669400 -0.000002058983 -659.347332526025 -0.000183856626 -659.347333946063 -0.000001420038 -659.347333878609 0.000000067454 -659.347334018582 -0.000000139974 -659.347334022540 -0.000000003958 -659.347334023213 -0.000000000673 -659.347334023214 -0.000000000001 -659.347334023212 0.000000000002 -659.347334023 16 6.558679297686e+02 -3.920265210619e+03 1.412902726181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026001. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 1.28D+02 1.82D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 1.40D+01 3.94D-01. 117 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 1.38D-02 9.86D-03. 117 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 2.59D-06 1.08D-04. 50 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 1.79D-10 1.24D-06. 3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 1.09D-14 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 521 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.932 0.223 140.897 0.377 -1.439 128.325 231.889 3.845 222.757 5.976 -1.783 223.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3100.200S 2017-05-29T21:29:51.000+02:00 -18.75098 -18.74365 -9.94968 -9.94430 -9.94004 -9.89901 -9.89138 -9.88511 -9.88218 -9.88169 -9.87863 -9.87705 -9.87253 -9.86706 -9.85921 -0.92325 -0.91213 -0.74370 -0.70440 -0.69733 -0.68562 -0.64998 -0.60702 -0.59647 -0.59340 -0.55458 -0.51837 -0.51018 -0.50299 -0.45616 -0.43504 -0.42232 -0.41357 -0.39888 -0.39457 -0.37827 -0.37452 -0.36835 -0.35751 -0.35010 -0.34650 -0.34358 -0.32889 -0.32311 -0.31728 -0.31359 -0.30998 -0.30318 -0.29224 -0.28932 -0.28794 -0.28086 -0.27040 -0.26718 -0.25422 -0.24712 -0.23808 -0.21049 -0.18909 0.04332 0.06459 0.08229 0.08604 0.08844 0.10330 0.11072 0.11461 0.12099 0.12347 0.12827 0.13546 0.14004 0.14292 0.14851 0.15001 0.15709 0.16349 0.16941 0.17160 0.17534 0.17785 0.18276 0.18499 0.19107 0.19338 0.19802 0.20600 0.20829 0.21459 0.21864 0.22849 0.23401 0.24341 0.24636 0.25502 0.25998 0.26378 0.26977 0.28004 0.28901 0.29567 0.30964 0.32001 0.32813 0.33412 0.33932 0.34508 0.35776 0.36374 0.37048 0.37703 0.38618 0.39682 0.40844 0.41409 0.42171 0.43299 0.43616 0.44516 0.45832 0.46761 0.48161 0.49582 0.50583 0.51440 0.52591 0.53535 0.55354 0.56378 0.58463 0.59316 0.60701 0.63371 0.64085 0.67530 0.69355 0.70008 0.76133 0.82312 0.83286 0.87178 0.88552 0.92432 0.92619 0.93313 0.93876 0.97098 0.97617 0.98876 1.00466 1.01311 1.01823 1.04312 1.04710 1.05617 1.06438 1.07749 1.08663 1.09989 1.11051 1.14511 1.15187 1.16211 1.17746 1.19137 1.19389 1.21349 1.21883 1.22826 1.24141 1.25561 1.28158 1.28989 1.30663 1.32693 1.35400 1.39190 1.42837 1.46174 1.48610 1.52685 1.77272 1.87482 22.45062 22.51596 22.59900 22.61660 22.62127 22.64454 22.66180 22.67727 22.68531 22.70008 22.70909 22.73488 22.75567 41.55804 41.63068 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 O O 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 -0.330385 -0.476423 0.377496 0.261620 0.195125 -0.582196 -0.437807 -0.463701 -0.404661 -0.499028 0.046028 -0.745313 -0.771167 -0.779740 -0.730609 0.260737 0.218277 0.214336 0.192066 0.190863 0.222102 0.209633 0.194437 0.226952 0.221601 0.196122 0.194236 0.204239 0.267705 0.212597 0.240815 0.203591 0.232775 0.200498 0.246033 0.334192 0.209768 0.215284 0.231904 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 O O C C C C C C C C C C C C C -0.330385 -0.142231 0.377496 0.261620 0.195125 -0.103181 -0.031404 -0.050737 -0.000592 -0.050475 0.242150 -0.079133 -0.114165 -0.100434 -0.073654 0.00000 -3.61301975e-01 4.10941443e-01 1.05754375e-01 1.53932187e+02 2.22631658e-01 1.40896873e+02 3.76812550e-01 -1.43872907e+00 1.28325002e+02 -20.0907 -11.2172 0.0005 0.0006 0.0007 9.6150 82.3129 94.3168 128.5591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 81.7972 94.2937 128.5381 148.7977 166.3442 197.7349 208.6386 247.3063 250.1362 258.2899 270.3481 279.2057 281.7906 296.1915 313.7222 314.9905 335.5306 342.1967 360.4510 402.7860 418.6971 441.8269 483.7380 501.7074 516.7293 546.0787 563.1886 576.7016 702.3694 755.7318 777.1459 804.6271 840.8402 856.5623 873.9286 876.1560 899.7002 918.0336 930.2909 940.4650 958.5730 974.6557 979.5317 992.5821 1005.3497 1024.9006 1053.4584 1060.9831 1065.2285 1079.2562 1092.6642 1133.2589 1144.3883 1156.5580 1175.1292 1185.1386 1189.9780 1204.1809 1213.2292 1222.3885 1247.0675 1283.0855 1289.5750 1295.3448 1312.1767 1337.4352 1340.4244 1350.2487 1353.3506 1358.2641 1369.8810 1376.5609 1385.4140 1390.3085 1447.1195 1453.4243 1458.3497 1463.1499 1463.4860 1466.4681 1468.2077 1472.6007 1474.6104 1481.5650 1487.6439 1493.9621 1501.3905 2938.6480 2962.0441 2968.6946 2973.1504 2975.3413 2977.7444 2982.9949 2990.9318 3007.9275 3024.3416 3028.2932 3029.5297 3049.4871 3055.4088 3061.0071 3063.1349 3067.5116 3080.5654 3086.0072 3088.2039 3092.0046 3105.2359 3111.8669 3546.2517 2.9051 3.2006 2.6397 2.1052 1.3399 2.0286 1.1723 1.4862 1.3940 1.3803 1.5497 2.2860 1.9651 1.9022 2.3749 2.9377 2.9820 2.7581 2.4817 2.7444 2.2121 2.5517 3.0969 2.9493 2.7909 2.7401 2.3675 2.8662 3.9277 3.0089 2.7304 2.0411 2.7573 1.6975 2.3631 2.1569 2.0580 1.7717 1.4918 1.7160 2.8635 1.5483 1.4889 1.4686 1.8858 1.7455 1.4922 2.3301 1.9553 1.7559 2.9632 1.7939 1.7352 2.1064 2.3470 1.9809 1.9574 1.4731 1.9552 1.9569 2.2871 1.4833 1.4558 1.2750 1.2573 1.6047 1.5211 1.4880 1.5660 1.5278 1.1920 1.2167 1.2661 1.2036 1.0819 1.0708 1.0591 1.0781 1.0703 1.0601 1.0735 1.0610 1.0491 1.0568 1.0664 1.0734 1.0664 1.0841 1.0623 1.0571 1.0368 1.0404 1.0395 1.0358 1.0622 1.0593 1.0990 1.0687 1.0952 1.1009 1.0984 1.0977 1.0964 1.0993 1.0991 1.0991 1.1003 1.1020 1.0993 1.0968 1.0658 0.0115 0.0168 0.0257 0.0275 0.0218 0.0467 0.0301 0.0536 0.0514 0.0543 0.0667 0.1050 0.0919 0.0983 0.1377 0.1717 0.1978 0.1903 0.1900 0.2623 0.2285 0.2935 0.4270 0.4374 0.4391 0.4814 0.4424 0.5616 1.1416 1.0125 0.9716 0.7786 1.1486 0.7338 1.0634 0.9755 0.9815 0.8797 0.7607 0.8942 1.5502 0.8666 0.8417 0.8525 1.1230 1.0803 0.9757 1.5454 1.3072 1.2050 2.0844 1.3574 1.3389 1.6601 1.9096 1.6393 1.6331 1.2585 1.6957 1.7228 2.0957 1.4388 1.4264 1.2605 1.2755 1.6912 1.6103 1.5984 1.6899 1.6606 1.3179 1.3584 1.4318 1.3708 1.3349 1.3327 1.3271 1.3598 1.3506 1.3432 1.3634 1.3557 1.3441 1.3667 1.3905 1.4115 1.4163 5.5158 5.4913 5.4889 5.3996 5.4263 5.4307 5.4301 5.5987 5.6470 5.9223 5.7741 5.9225 6.0321 6.0418 6.0597 6.0612 6.0943 6.1454 6.1672 6.1828 6.2074 6.2451 6.2578 7.8969 1.2092 0.4062 0.3318 0.9966 0.7624 4.2077 0.2235 3.4522 2.1121 25.5461 72.4457 7.5689 11.1161 1.0621 6.8797 2.5423 3.8933 1.0605 1.3590 1.2592 1.1287 1.4983 3.3391 4.6250 1.9618 1.4523 2.8100 2.7039 1.7402 6.3438 6.0844 6.9668 12.2840 7.6337 12.0430 13.7038 9.8977 16.8779 3.3058 2.5565 75.0601 13.7700 10.7504 7.3227 6.3525 0.4142 38.6426 41.5546 44.5858 0.9175 0.1649 10.4999 22.5026 11.9649 6.7703 13.6640 1.9789 6.8337 1.0304 3.0291 7.0974 3.4589 17.7247 2.5629 2.2169 7.7626 5.8524 2.6926 6.4010 6.3734 19.3823 17.6305 35.7680 23.6997 6.5824 2.1330 5.8884 11.5052 2.2517 4.2824 6.4636 5.8489 5.9419 8.0297 25.5123 12.8586 29.0339 49.2012 26.9161 22.6153 28.4412 61.8411 58.1143 25.1529 56.6228 41.6546 33.6956 10.2405 17.2204 52.4477 1.3455 65.3654 81.9641 5.2330 37.7498 22.5810 22.7340 45.7651 18.4115 11.2647 2.6433 8 8 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 0.04 -0.07 -0.01 0.01 -0.01 -0.03 0.00 -0.04 0.02 0.04 -0.01 0.04 -0.04 -0.03 0.01 -0.02 -0.07 -0.01 -0.01 -0.02 0.01 -0.11 -0.02 -0.03 -0.08 0.01 -0.07 -0.02 -0.03 -0.03 -0.01 0.05 -0.06 0.08 0.07 0.02 0.08 -0.04 0.12 -0.05 -0.05 0.07 0.08 0.24 -0.05 -0.03 -0.09 0.02 -0.04 -0.08 -0.03 -0.03 -0.10 0.03 0.03 0.02 0.02 -0.14 -0.01 -0.07 -0.16 -0.05 0.01 -0.03 0.06 -0.13 -0.15 0.00 -0.11 -0.03 -0.06 -0.08 -0.01 -0.03 0.03 -0.14 0.06 -0.14 0.01 -0.01 0.09 0.10 0.23 0.08 0.16 0.05 -0.12 0.09 -0.01 0.03 -0.03 -0.07 0.21 0.20 -0.07 0.20 -0.01 -0.06 0.10 -0.07 -0.04 0.05 -0.09 -0.05 0.10 -0.03 0.00 -0.03 0.03 0.32 -0.12 0.19 0.24 0.05 0.08 0.32 -0.07 0.02 0.07 0.00 0.13 -0.06 -0.01 0.00 0.04 0.03 -0.03 0.02 0.03 0.04 0.02 0.06 -0.05 0.04 0.00 -0.09 0.00 -0.02 -0.06 0.02 -0.01 -0.09 0.00 -0.09 -0.04 0.03 -0.06 0.04 -0.04 -0.04 0.02 0.02 -0.01 -0.04 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