Gaussian 09 GINC-KIMIK2020 CBGUSER 000228850 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:13,15,8,14,11,9,10,6,7,12,4,5,3,2,1/E:(6,7)(8,9)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s6;s7;s9s10;s2s3s5;s8;s2;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28956.inp" -scrdir="/scratch/" chk=000228850.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228850 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 4 5 12 14 12 5 6 7 8 12 9 16 17 10 18 19 13 20 21 11 22 23 11 24 25 26 27 28 29 30 15 31 32 33 34 35 1.4748 1.4566 1.3774 1.4634 1.2046 1.5257 1.5144 1.514 1.5151 1.5172 1.5345 1.1089 1.1095 1.5333 1.1102 1.1102 1.5231 1.1128 1.1111 1.5337 1.1057 1.1091 1.5337 1.1092 1.1059 1.1061 1.1065 1.098 1.0966 1.0965 1.5142 1.105 1.1047 1.0965 1.1013 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 1 1 5 5 6 1 1 4 4 8 4 4 4 9 9 16 4 4 4 10 10 18 5 5 5 13 13 20 6 6 6 11 11 22 7 7 7 11 11 24 9 9 9 10 10 26 2 2 3 8 8 8 28 28 29 2 2 2 15 15 31 14 14 14 33 33 34 2 4 4 4 4 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 7 6 7 7 8 12 8 12 12 9 16 17 16 17 17 10 18 19 18 19 19 13 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 3 5 5 28 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 117.9753 115.2961 114.9009 119.4177 119.571 116.1546 115.9051 113.7674 123.4769 121.3662 111.5624 111.5467 108.7327 110.3857 110.2319 109.4356 106.3754 111.8762 110.3417 108.5536 109.5338 110.8599 105.4809 111.5438 109.3612 109.3374 110.6649 110.8322 104.8808 111.3778 109.7345 109.3428 110.2991 109.7331 106.2166 111.6381 109.2955 109.6708 109.6804 110.2292 106.1738 110.5101 109.9865 110.1011 109.9806 110.0744 106.0967 122.1814 108.9449 128.7962 111.7377 111.7715 111.0924 107.0513 107.3497 107.5962 109.8249 100.8431 108.5466 113.3672 112.5863 110.9524 111.4701 111.0973 111.773 107.2858 107.7971 107.1893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 12 12 12 1 1 4 4 8 8 4 4 4 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 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 2 2 2 31 31 31 32 32 32 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 14 14 14 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 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 3 5 15 31 32 8 12 8 12 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 13 20 21 13 20 21 13 20 21 2 3 2 3 2 3 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 28 29 30 28 29 30 28 29 30 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 33 34 35 33 34 35 33 34 35 2.3807 179.4399 77.7904 -162.3202 -45.6856 0.6306 -156.1712 155.0236 -1.7782 -90.6445 147.5862 31.2517 -156.7319 81.4988 -34.8357 48.0257 -73.7436 169.9219 91.3624 -30.8548 -145.9871 157.3275 35.1103 -80.0219 -47.4701 -169.6873 75.1804 -152.319 84.9376 -29.3799 -83.4693 153.7872 39.4698 75.3288 -47.4147 -161.7321 117.1411 -66.0527 49.87 -133.3238 -109.4413 67.3649 -52.3514 -174.7783 69.0942 68.5468 -53.8802 -170.0077 -174.7947 62.7784 -53.3491 51.1966 -70.3205 173.6664 173.8747 52.3576 -63.6555 -70.1313 168.3516 52.3385 -58.114 61.8308 -177.9734 63.8803 -176.1749 -55.9792 179.8046 -60.2506 59.9451 57.7917 179.4105 -64.021 179.8928 -58.4885 58.0801 -63.4263 58.1924 174.761 -57.1902 -178.8125 64.6383 64.1038 -57.5184 -174.0677 -179.3395 59.0383 -57.511 173.4322 -66.9654 52.7174 61.4943 -178.9033 -59.2205 -65.4923 54.1101 173.7929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 8003 LenP2D= 26532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.39D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00289 0.00461 0.00537 0.00543 0.00569 0.00581 0.00847 0.01643 0.01993 0.02013 0.02402 0.03064 0.03482 0.03568 0.03855 0.04003 0.04213 0.04736 0.04831 0.04861 0.04873 0.05140 0.05328 0.05542 0.05569 0.05620 0.05666 0.05696 0.05855 0.05860 0.06453 0.07929 0.08032 0.08060 0.08086 0.08109 0.08147 0.08647 0.08943 0.11699 0.12009 0.12053 0.12133 0.13415 0.13781 0.15308 0.15475 0.15903 0.15947 0.16009 0.16027 0.16063 0.16094 0.17416 0.18758 0.20518 0.21451 0.22089 0.23069 0.23798 0.24848 0.25159 0.27207 0.27591 0.28041 0.28323 0.28638 0.29391 0.30052 0.30452 0.30557 0.30822 0.31134 0.31803 0.32304 0.32466 0.32548 0.32600 0.32693 0.32701 0.32729 0.32843 0.32984 0.33030 0.33045 0.33100 0.33157 0.33240 0.33632 0.33927 0.34035 0.34068 0.34070 0.35346 0.36082 0.38169 0.49096 0.95132 RFO step: Lambda=-7.44973426D-08. 1 2 3 0.00154572 0.00000175 0.00000000 0.00000148 0.00000056 0.00000056 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 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 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 2.90536 2.84927 2.64819 2.83378 2.36018 2.85298 2.88317 2.88470 2.89798 2.87625 2.92893 2.09727 2.08509 2.92805 2.08789 2.09572 2.92126 2.09226 2.08707 2.92333 2.09144 2.09350 2.92328 2.09339 2.09148 2.09165 2.09819 2.08532 2.08782 2.08786 2.89289 2.08200 2.08702 2.08994 2.08388 2.08586 2.02851 2.00532 1.97685 2.12386 2.10933 1.98854 2.01247 1.98444 2.15065 2.08328 1.97087 1.93230 1.88998 1.93483 1.90945 1.92024 1.87577 1.93229 1.92198 1.89406 1.91985 1.92226 1.87230 1.98734 1.88804 1.87894 1.92366 1.92683 1.85354 1.94344 1.91344 1.89750 1.92778 1.90913 1.87086 1.94703 1.89603 1.91327 1.90875 1.92707 1.86980 1.93628 1.92152 1.90888 1.92149 1.90986 1.86437 2.15661 1.92114 2.20382 1.94592 1.93854 1.92536 1.87733 1.88902 1.88554 1.93373 1.80587 1.89313 1.95799 1.94171 1.92604 1.91324 1.93303 1.93692 1.88731 1.88827 1.90383 0.01329 3.09726 1.47743 -2.70409 -0.65860 -0.01510 -2.71194 2.73465 0.03780 -1.37724 2.81267 0.75899 -2.56382 1.62609 -0.42759 0.94464 -1.14863 3.08087 1.39523 -0.73173 -2.77633 2.56498 0.43802 -1.60658 -0.94010 -3.06706 1.17152 -2.62935 1.50902 -0.48715 -1.39069 2.74767 0.75150 1.33161 -0.81321 -2.80938 2.43733 -0.76381 1.23000 -1.97115 -1.51013 1.57191 -0.94707 -3.08568 1.15745 1.13451 -1.00411 -3.04416 -3.09178 1.05279 -0.98727 0.93962 -1.16570 3.07964 3.06783 0.96251 -1.07534 -1.15521 3.02265 0.98481 -1.01981 1.07373 -3.11923 1.10541 -3.08424 -0.99401 -3.13555 -1.04201 1.04821 0.97162 3.10301 -1.13673 3.10196 -1.04983 0.99361 -1.12604 1.00535 3.04879 -0.96901 -3.10042 1.13877 1.12885 -1.00256 -3.04656 -3.10110 1.05067 -0.99333 3.05673 -1.14532 0.97198 1.04816 3.12929 -1.03659 -1.11899 0.96214 3.07945 0.00005 0.00003 -0.00009 0.00006 -0.00004 0.00004 -0.00002 0.00000 -0.00005 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00012 0.00014 -0.00028 0.00012 -0.00013 0.00027 -0.00015 -0.00006 -0.00024 0.00008 0.00002 0.00000 0.00001 -0.00006 0.00000 0.00004 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00008 0.00000 -0.00004 -0.00004 0.00004 -0.00005 0.00015 0.00010 -0.00020 0.00001 -0.00010 0.00011 -0.00027 -0.00021 0.00002 -0.00035 0.00047 0.00004 0.00004 0.00008 0.00000 -0.00002 -0.00015 0.00011 0.00004 -0.00004 0.00000 -0.00002 -0.00009 0.00020 -0.00003 0.00004 0.00014 -0.00026 -0.00010 0.00004 0.00009 -0.00002 -0.00003 -0.00002 -0.00005 0.00003 0.00004 0.00008 -0.00007 0.00000 -0.00008 -0.00004 -0.00005 0.00004 0.00004 0.00002 0.00000 0.00005 -0.00013 0.00010 0.00017 -0.00013 -0.00002 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0.00032 0.00019 0.00001 0.00020 0.00007 -0.00011 -0.00016 -0.00012 -0.00019 -0.00024 -0.00021 -0.00002 -0.00007 -0.00003 0.00031 0.00038 0.00034 0.00042 0.00015 0.00023 0.00006 0.00011 0.00008 -0.00003 0.00002 0.00000 0.00000 0.00005 0.00003 0.00007 -0.00002 -0.00002 -0.00009 -0.00018 -0.00018 -0.00004 -0.00013 -0.00013 -0.00029 -0.00029 -0.00026 -0.00020 -0.00019 -0.00017 -0.00028 -0.00028 -0.00026 0.00001 -0.00003 -0.00003 -0.00011 -0.00015 -0.00015 -0.00002 -0.00006 -0.00005 -0.00011 -0.00012 -0.00010 -0.00007 -0.00009 -0.00006 0.00001 0.00000 0.00002 0.00044 0.00038 0.00041 0.00046 0.00040 0.00043 0.00066 0.00060 0.00063 0.00018 0.00022 -0.00032 0.00029 -0.00007 0.00025 -0.00014 -0.00002 -0.00028 0.00016 -0.00003 0.00003 -0.00001 -0.00007 -0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00008 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00014 0.00019 -0.00021 0.00003 -0.00014 0.00010 -0.00045 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-0.00023 -0.00027 -0.00024 -0.00055 -0.00051 -0.00062 -0.00026 -0.00022 -0.00033 -0.00055 -0.00051 -0.00062 0.00003 -0.00003 -0.00004 0.00002 -0.00003 -0.00004 0.00002 -0.00003 -0.00004 -0.00007 -0.00001 -0.00002 -0.00001 0.00004 0.00003 -0.00007 -0.00001 -0.00002 0.00131 0.00115 0.00109 0.00149 0.00132 0.00126 0.00125 0.00108 0.00102 2.90554 2.84949 2.64787 2.83406 2.36011 2.85323 2.88303 2.88468 2.89771 2.87641 2.92890 2.09730 2.08508 2.92798 2.08788 2.09576 2.92123 2.09230 2.08708 2.92331 2.09144 2.09351 2.92326 2.09340 2.09148 2.09165 2.09819 2.08528 2.08785 2.08786 2.89281 2.08197 2.08700 2.08992 2.08390 2.08584 2.02864 2.00551 1.97665 2.12389 2.10918 1.98864 2.01202 1.98418 2.15067 2.08284 1.97151 1.93242 1.88993 1.93491 1.90943 1.92023 1.87566 1.93236 1.92195 1.89413 1.91976 1.92225 1.87230 1.98763 1.88804 1.87895 1.92377 1.92653 1.85340 1.94343 1.91344 1.89751 1.92778 1.90914 1.87086 1.94704 1.89606 1.91327 1.90876 1.92706 1.86976 1.93627 1.92149 1.90890 1.92147 1.90991 1.86436 2.15663 1.92112 2.20384 1.94607 1.93847 1.92530 1.87733 1.88904 1.88552 1.93353 1.80578 1.89312 1.95809 1.94184 1.92610 1.91339 1.93289 1.93701 1.88717 1.88833 1.90381 0.01342 3.09782 1.47803 -2.70352 -0.65802 -0.01427 -2.71185 2.73543 0.03785 -1.37753 2.81237 0.75881 -2.56421 1.62569 -0.42787 0.94433 -1.14895 3.08068 1.39571 -0.73117 -2.77579 2.56534 0.43846 -1.60616 -0.93979 -3.06667 1.17190 -2.63004 1.50800 -0.48802 -1.39165 2.74638 0.75037 1.33111 -0.81404 -2.81006 2.43909 -0.76161 1.23201 -1.96869 -1.50866 1.57382 -0.94693 -3.08554 1.15759 1.13463 -1.00397 -3.04403 -3.09182 1.05276 -0.98730 0.93951 -1.16586 3.07952 3.06767 0.96231 -1.07550 -1.15544 3.02238 0.98457 -1.02036 1.07322 -3.11985 1.10515 -3.08446 -0.99435 -3.13610 -1.04252 1.04759 0.97165 3.10299 -1.13677 3.10199 -1.04986 0.99357 -1.12602 1.00531 3.04875 -0.96908 -3.10043 1.13874 1.12883 -1.00252 -3.04653 -3.10117 1.05066 -0.99335 3.05804 -1.14418 0.97307 1.04964 3.13061 -1.03533 -1.11775 0.96322 3.08047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000014 0.009061 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.281971e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 4 5 12 14 12 5 6 7 8 12 9 16 17 10 18 19 13 20 21 11 22 23 11 24 25 26 27 28 29 30 15 31 32 33 34 35 1.5374 1.5078 1.4014 1.4996 1.249 1.5097 1.5257 1.5265 1.5335 1.522 1.5499 1.1098 1.1034 1.5495 1.1049 1.109 1.5459 1.1072 1.1044 1.547 1.1067 1.1078 1.5469 1.1078 1.1068 1.1069 1.1103 1.1035 1.1048 1.1048 1.5309 1.1017 1.1044 1.1059 1.1027 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 1 1 5 5 6 1 1 4 4 8 4 4 4 9 9 16 4 4 4 10 10 18 5 5 5 13 13 20 6 6 6 11 11 22 7 7 7 11 11 24 9 9 9 10 10 26 2 2 3 8 8 8 28 28 29 2 2 2 15 15 31 14 14 14 33 33 34 2 4 4 4 4 4 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 7 6 7 7 8 12 8 12 12 9 16 17 16 17 17 10 18 19 18 19 19 13 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 3 5 5 28 29 30 29 30 30 15 31 32 31 32 32 33 34 35 34 35 35 116.2248 114.8966 113.2654 121.6885 120.8555 113.935 115.3062 113.6998 123.2231 119.3631 112.9227 110.7127 108.2879 110.8578 109.4033 110.0218 107.4737 110.7123 110.1211 108.5217 109.9992 110.1376 107.275 113.8659 108.1766 107.6555 110.2179 110.3993 106.1999 111.3511 109.6318 108.719 110.4534 109.385 107.1926 111.5565 108.6345 109.6222 109.3634 110.4131 107.1316 110.9409 110.0949 109.3709 110.0931 109.4268 106.8203 123.5645 110.0734 126.2697 111.4931 111.0703 110.3149 107.5633 108.233 108.0333 110.7945 103.4689 108.4686 112.1848 111.252 110.3539 109.6208 110.7544 110.9773 108.1351 108.19 109.0815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 12 12 12 1 1 4 4 8 8 4 4 4 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 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 2 2 2 31 31 31 32 32 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 12 12 14 14 14 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 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 3 5 15 31 32 8 12 8 12 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 13 20 21 13 20 21 13 20 21 2 3 2 3 2 3 11 22 23 11 22 23 11 22 23 11 24 25 11 24 25 11 24 25 28 29 30 28 29 30 28 29 30 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 33 34 35 33 34 35 33 34 0.7615 177.46 84.6505 -154.9329 -37.7349 -0.8649 -155.3827 156.6837 2.1659 -78.91 161.1542 43.4867 -146.8959 93.1684 -24.4992 54.124 -65.8117 176.5208 79.9408 -41.9251 -159.0721 146.9628 25.0969 -92.0501 -53.8637 -175.7296 67.1234 -150.6505 86.4604 -27.9117 -79.6809 157.43 43.0579 76.2958 -46.5933 -160.9654 139.649 -43.7633 70.4737 -112.9386 -86.5241 90.0636 -54.263 -176.7966 66.3169 65.0026 -57.531 -174.4175 -177.1461 60.3202 -56.5663 53.8361 -66.7898 176.4504 175.7735 55.1476 -61.6122 -66.1889 173.1852 56.4254 -58.4307 61.5202 -178.7187 63.3352 -176.7138 -56.9527 -179.6539 -59.7029 60.0582 55.6699 177.7896 -65.1298 177.7293 -60.151 56.9296 -64.5176 57.6021 174.6827 -55.5201 -177.6409 65.2465 64.6782 -57.4426 -174.5551 -177.6802 60.1991 -56.9135 175.1376 -65.6223 55.6905 60.055 179.2951 -59.3922 -64.1135 55.1266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:13,15,8,14,11,9,10,6,7,12,4,5,3,2,1/E:(6,7)(8,9)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s6;s7;s9s10;s2s3s5;s8;s2;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.401333 0.000000 3.133135 2.261809 0.000000 1.474836 2.969211 3.695640 0.000000 1.456637 2.357167 2.458291 1.525700 0.000000 2.525356 4.227907 5.039773 1.514435 2.625082 0.000000 2.519495 2.863164 4.080552 1.514044 2.626794 2.570459 0.000000 2.519085 3.355829 3.138588 2.678351 1.515127 3.105821 4.001483 0.000000 3.345492 5.353081 6.180636 2.520968 3.909299 1.534531 2.970977 4.558595 0.000000 3.350959 4.377376 5.448417 2.524547 3.914822 2.972549 1.533305 5.201627 2.520407 0.000000 3.962471 5.266744 6.438031 2.930434 4.454847 2.534290 2.537202 5.430232 1.533657 1.533661 0.000000 2.491011 1.377429 1.204591 2.653198 1.517217 3.988006 3.062946 2.507434 5.173411 4.517011 5.396657 0.000000 3.789427 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4.321647 2.199628 4.589265 5.502627 5.409254 3.729927 1.104826 4.858369 5.964013 2.719400 2.817042 4.863110 4.132694 3.112856 2.545065 4.921779 5.143022 6.003748 6.323559 6.460109 5.302142 1.781617 0.000000 4.706712 4.254598 5.052197 4.423986 3.528147 4.421470 5.679383 2.190046 5.915594 6.902617 6.912889 4.204124 1.104848 5.361601 6.702654 4.347977 3.843547 6.022468 5.669109 2.514872 2.535925 6.244991 6.232314 7.211788 7.787171 7.928266 6.955002 1.789231 1.788042 0.000000 5.684227 2.057228 3.765863 5.123365 4.419259 6.205829 4.976545 4.936195 7.455373 6.470778 7.361209 3.288038 4.535831 1.101747 2.197969 5.961501 6.619639 4.537042 4.581217 5.074187 5.998483 8.254304 7.925077 6.971769 6.683656 8.399572 7.205439 3.552790 4.829441 5.334173 0.000000 5.102406 2.125485 2.460522 5.049901 4.031208 6.361880 5.057357 4.591806 7.561576 6.507019 7.583370 2.586341 4.689951 1.104403 2.188345 6.431311 6.660355 4.371602 5.057346 4.393278 5.663281 8.478487 7.783264 6.724090 6.819278 8.570019 7.691666 3.840174 5.283274 5.441805 1.811072 0.000000 6.382509 3.447901 4.138287 6.041839 5.578805 7.378181 5.369012 6.559418 8.293300 6.576933 7.825716 4.199744 6.615457 2.168791 1.105948 7.315376 7.996804 4.538935 5.149761 6.615279 7.556183 9.243445 8.628204 6.926704 6.463397 8.695967 7.787602 5.781900 6.888389 7.523524 2.537560 2.551481 0.000000 4.870271 2.803101 2.849014 4.740501 4.358398 6.192244 4.051371 5.566170 6.970378 5.171326 6.534675 3.036913 5.992938 2.180818 1.102741 6.350562 6.822271 3.063185 4.151026 5.643649 6.449550 7.996244 7.157266 5.345521 5.154700 7.352695 6.701164 5.391597 6.276806 6.975717 3.110064 2.510068 1.788397 0.000000 5.424237 2.728062 4.001916 4.763266 4.678442 5.979661 3.880917 5.825791 6.794659 5.053055 6.208582 3.619153 5.856949 2.184422 1.103788 5.826956 6.736523 3.221520 3.489874 6.167203 6.712790 7.700665 7.249550 5.581808 4.898637 7.084635 6.073713 5.184222 5.878575 6.881412 2.552909 3.106602 1.789866 1.797281 0.000000 0.8285418 0.4221480 0.3376531 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7973 LenP2D= 26340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.47D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -693.630935182176 -693.762327708093 -0.131392525917 -693.877169412275 -0.114841704183 -693.004735098569 0.872434313706 -693.915895652856 -0.911160554287 -694.006370721824 -0.090475068967 -694.010472601091 -0.004101879267 -694.010886313389 -0.000413712298 -694.010935339692 -0.000049026304 -694.010942204002 -0.000006864309 -694.010944786544 -0.000002582542 -694.010944818649 -0.000000032105 -694.010944968429 -0.000000149780 -694.010945090909 -0.000000122481 -694.010945115253 -0.000000024344 -694.010945116059 -0.000000000806 -694.010945116116 -0.000000000057 -694.010945116133 -0.000000000017 -694.010945116 18 6.912683106409e+02 -3.823912443240e+03 1.336360188971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25963967e-01 3.43967468e-01 1.39519520e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 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 -0.012636749 0.003431817 -0.044426811 -0.012354830 -0.001794279 0.016235353 0.043740744 -0.012808025 -0.054667790 0.013493761 -0.004144976 0.016535694 0.005705483 -0.004271787 0.006000291 -0.001896552 -0.009503410 0.002721935 0.006193785 0.007966168 0.002642713 -0.004453011 -0.009523246 -0.009008138 -0.007380047 -0.002547620 -0.000741211 -0.001699182 0.007229574 -0.002592620 -0.006831195 0.004184455 -0.000475781 -0.042130263 0.007348250 0.043133291 0.003631493 -0.004396805 0.006809410 0.004679416 -0.000768462 0.009859266 0.002129205 0.006490763 -0.009017986 -0.000846168 0.001913957 0.000853243 0.001242971 0.003340221 0.000935405 -0.003064143 -0.003235053 0.001243263 -0.002439161 -0.000322127 -0.000859497 -0.000861326 0.003131285 0.002079396 0.002764533 0.002919257 0.001970634 -0.000498533 -0.000879584 0.000689976 0.000937791 0.000964077 0.000107214 -0.000693327 -0.001165928 0.000270047 0.000597509 0.000905307 0.000442808 -0.000856205 0.000390380 -0.000283462 0.001544884 -0.000760700 0.002097812 0.004203952 0.002076951 0.000939073 -0.004207244 0.001971512 0.002804613 0.000706796 -0.005426283 0.000604894 0.006631569 0.002649141 -0.002230819 0.002321832 0.002137622 0.000200717 0.005074285 0.002338537 0.002320057 0.000956480 -0.001784530 -0.000967758 -0.003708553 0.001943539 0.003774767 0.054667790 0.011175803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -694.023065329905 -694.023320916757 -0.000255586851 -694.023320548556 0.000000368201 -694.023322233319 -0.000001684763 -694.023394565204 -0.000072331885 -694.023394509293 0.000000055911 -694.023394788309 -0.000000279016 -694.023394823641 -0.000000035333 -694.023394846625 -0.000000022984 -694.023394850342 -0.000000003717 -694.023394850442 -0.000000000099 -694.023394850469 -0.000000000028 -694.023394850 12 6.905857103872e+02 -3.794275460143e+03 1.322027853075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807847 -18.763374 -18.762790 -10.029005 -9.966338 -9.959619 -9.958323 -9.905857 -9.899453 -9.897150 -9.896355 -9.892220 -9.890597 -9.890352 -9.888107 -1.008507 -0.953610 -0.930918 -0.747888 -0.720332 -0.699112 -0.674672 -0.659566 -0.631045 -0.586233 -0.559554 -0.547454 -0.531882 -0.493297 -0.484018 -0.459644 -0.431701 -0.424094 -0.405765 -0.404319 -0.396507 -0.389381 -0.385648 -0.376836 -0.370631 -0.357529 -0.354772 -0.347061 -0.339059 -0.333906 -0.328594 -0.318067 -0.309776 -0.302912 -0.299600 -0.293598 -0.291788 -0.275415 -0.269079 -0.257814 -0.248725 -0.226837 -0.207243 -0.052873 0.027241 0.042126 0.068687 0.077438 0.086081 0.093000 0.098672 0.108513 0.111766 0.116654 0.124431 0.126756 0.133298 0.140215 0.143499 0.151480 0.158171 0.162601 0.168070 0.172528 0.175461 0.180456 0.183477 0.190659 0.193764 0.195414 0.199367 0.206995 0.207428 0.219289 0.224689 0.232665 0.244139 0.248229 0.258851 0.262842 0.272996 0.276179 0.280091 0.287638 0.294838 0.302957 0.310906 0.315979 0.323818 0.337002 0.343642 0.351935 0.363335 0.371516 0.384360 0.396172 0.415859 0.422907 0.424521 0.438543 0.444674 0.453080 0.466287 0.470256 0.484602 0.496050 0.501800 0.516176 0.528733 0.541533 0.548393 0.583619 0.595707 0.654248 0.679237 0.714804 0.731168 0.735618 0.745723 0.808780 0.813130 0.845207 0.857824 0.861770 0.881000 0.903350 0.910493 0.917264 0.944297 0.960561 0.974643 0.986892 1.012760 1.015901 1.028940 1.065921 1.076131 1.085365 1.096685 1.102931 1.109472 1.114822 1.123982 1.132145 1.149842 1.158126 1.167817 1.186605 1.210154 1.236448 1.259556 1.274333 1.310053 1.327704 1.378321 1.423248 1.486088 1.706558 1.716587 1.773477 22.367230 22.487399 22.531248 22.573358 22.589047 22.610721 22.611779 22.647866 22.665032 22.667345 22.703903 22.709057 41.515534 41.554027 41.557718 29.115647 29.116720 29.117433 15.954927 15.955454 15.959649 15.957128 15.956817 15.956238 15.956796 15.956101 15.958150 15.958644 15.957910 15.957467 2.468403 2.285584 2.818253 1.373204 1.545026 1.487715 1.410172 1.584088 1.649856 1.545431 1.412566 1.506135 1.519982 1.642061 1.454326 1.146133 1.275253 1.344496 1.306725 1.289502 1.714060 1.122327 1.214726 1.163617 1.313593 1.385730 1.249308 1.236092 1.346711 1.231391 1.449092 1.244846 1.219109 1.442512 1.466754 1.542786 1.607482 1.228606 1.447662 2.329867 1.793809 2.293180 2.349605 2.331612 2.293112 2.149850 1.987499 1.234863 1.150400 1.318001 1.050792 1.083104 1.096255 1.094797 1.231443 1.351278 1.031957 1.280142 1.256348 1.163649 1.124526 1.158026 1.322819 1.334825 1.101985 1.304129 1.287183 1.229000 1.533176 1.388886 1.280775 1.472122 1.475156 1.254913 1.573416 1.521545 1.264435 1.382309 1.374391 1.540420 1.806949 1.604401 1.408869 1.584455 1.697432 1.437096 1.510396 1.705757 1.765331 1.891940 1.533770 1.714505 1.641416 1.793145 1.835671 2.024312 1.728156 2.379688 2.489418 2.328406 2.469794 2.163120 2.181600 2.517023 2.080346 2.677021 2.772426 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13274 0.85889 0.97532 0.98094 1.06488 1.27711 0.96137 0.32281 0.42893 0.29972 1.13244 0.85923 0.95143 0.90798 1.07928 1.19243 1.13358 0.28969 0.41682 0.30923 1.13254 0.85912 0.97845 0.85767 1.18238 1.07701 1.11317 0.35653 0.38079 0.27042 1.17449 0.81378 0.75737 0.51567 0.89017 0.91332 0.70894 -0.08427 -0.08205 0.02558 1.17439 0.81374 0.75178 0.54243 0.83182 0.91587 0.79844 -0.07082 -0.02636 0.05372 1.17425 0.81415 0.72216 0.66105 0.86053 0.91408 0.90316 0.07317 0.20109 0.18889 1.17426 0.81413 0.72325 0.66250 0.89973 0.85496 0.92255 0.13351 0.09403 0.21924 1.17427 0.81415 0.72422 0.66780 0.93960 0.84321 0.88749 0.19924 0.11998 0.10080 1.17429 0.81424 0.72230 0.63923 0.87039 0.86348 0.92158 0.12645 0.07107 0.20719 1.17429 0.81425 0.72228 0.63694 0.84531 0.90179 0.90959 0.05087 0.17344 0.18430 1.17430 0.81427 0.72270 0.63100 0.89266 0.86165 0.89906 0.14318 0.07982 0.17406 1.17464 0.81369 0.80323 0.30974 0.87436 0.75753 0.80390 0.09337 0.16486 0.06625 1.17424 0.81439 0.72326 0.69541 0.92470 0.92257 0.86052 0.23082 0.21429 0.13528 1.17445 0.81419 0.75091 0.60744 0.72194 0.86803 0.98198 0.09203 0.06865 0.18187 1.17423 0.81440 0.72765 0.67674 0.92634 0.85440 0.93808 0.21416 0.10518 0.23281 0.51051 0.28851 0.51514 0.26802 0.51443 0.26267 0.51021 0.28116 0.51184 0.25601 0.51181 0.26345 0.51500 0.28335 0.51163 0.26875 0.51158 0.26643 0.51501 0.28366 0.51485 0.27710 0.51344 0.29792 0.50994 0.25365 0.51203 0.26175 0.51061 0.27309 0.51610 0.26195 0.51030 0.25389 0.50691 0.27395 0.50813 0.23960 0.50871 0.26611 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 O O O 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 -0.302698 -0.272102 -0.208085 0.367004 0.214996 -0.512531 -0.498173 -0.470744 -0.410201 -0.413037 -0.392701 0.138438 -0.695483 -0.261486 -0.663989 0.200982 0.216837 0.222902 0.208635 0.232153 0.224741 0.201651 0.219620 0.221981 0.201338 0.208049 0.188640 0.236402 0.226218 0.216303 0.221953 0.235803 0.219138 0.252264 0.225181 0.00000 1.01540924e-01 2.29276337e-01 1.57618233e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2581 0.5828 4.0063 4.0566 -82.4829 -84.6229 -100.1709 2.2485 3.5857 -0.3583 6.6093 4.4693 -11.0787 2.2485 3.5857 -0.3583 30.4176 -19.5902 -13.3837 9.7514 9.8876 8.6878 -6.8405 -0.9649 -10.4280 5.4416 -2723.6029 -1368.8481 -517.7022 50.9180 91.9193 1.0702 22.5935 47.5648 18.9357 -686.7004 -583.0081 -318.2964 11.8965 10.3105 -2.3339 0 -694.0233949 8.877E-9 2.979E-5 4.9138794,3.3228299,-8.2367093,1.6717065,2.6659079,-0.266424 C01 [X(C12H20O3)] 0.1015409 0.2292763 1.5761823 @ -0.000005544 -0.000004236 -0.000064729 -0.000078043 -0.000042521 -0.000101542 -0.000029165 -0.000006328 0.000032915 -0.000058610 0.000003027 0.000062446 0.000082378 -0.000121107 0.000057760 0.000012955 0.000021082 -0.000030398 -0.000006054 -0.000004626 -0.000020330 -0.000032738 0.000074493 -0.000005194 -0.000003066 -0.000008871 0.000008129 -0.000001105 -0.000013784 0.000002356 0.000010396 -0.000009382 0.000002321 0.000069176 0.000083635 0.000049538 0.000012498 -0.000005289 -0.000018288 0.000068441 0.000054745 -0.000006593 -0.000005895 -0.000016041 0.000028883 0.000006180 -0.000004391 0.000008695 0.000000156 -0.000002759 0.000015488 -0.000013279 0.000000187 -0.000001815 0.000001799 0.000006761 0.000000885 -0.000001140 -0.000006513 -0.000011916 0.000010258 -0.000015470 0.000015152 0.000000827 -0.000006358 0.000004535 -0.000000550 -0.000010469 0.000003105 -0.000004398 -0.000003772 -0.000005480 -0.000008947 -0.000003834 -0.000003151 -0.000004749 -0.000007511 -0.000000819 -0.000005256 -0.000003779 0.000002166 0.000003894 -0.000001344 0.000008993 0.000000971 0.000009322 0.000009648 0.000006779 0.000003968 0.000005823 -0.000011263 0.000006416 -0.000007394 0.000003248 0.000005168 0.000003183 -0.000008808 0.000013625 -0.000025268 -0.000009363 0.000005881 -0.000010965 -0.000001984 0.000010074 -0.000008138 192.12659999999994 AuxInfo=1/0/N:13,15,8,14,11,9,10,6,7,12,4,5,3,2,1/E:(6,7)(8,9)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s6;s7;s9s10;s2s3s5;s8;s2;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000228850 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:13,15,8,14,11,9,10,6,7,12,4,5,3,2,1/E:(6,7)(8,9)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s6;s7;s9s10;s2s3s5;s8;s2;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29713.inp" -scrdir="/scratch/" chk=000228850-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 000228850 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000048 0.090805 0.029214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.888793e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1087.6384827549 190 440 190 58 58 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 35 35 35 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 0 192.12659999999994 AuxInfo=1/0/N:13,15,8,14,11,9,10,6,7,12,4,5,3,2,1/E:(6,7)(8,9)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s6;s7;s9s10;s2s3s5;s8;s2;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.635320 0.000000 3.021820 2.336456 0.000000 1.537450 3.135569 3.575634 0.000000 1.507769 2.396788 2.475008 1.509732 0.000000 2.581960 4.339061 5.005811 1.525705 2.650854 0.000000 2.558916 3.232554 3.873283 1.526518 2.640743 2.558867 0.000000 2.569415 3.203706 3.343869 2.677331 1.533547 3.151513 4.033079 0.000000 3.267007 5.578524 6.008946 2.530368 3.884807 1.549923 2.988473 4.548381 0.000000 3.251528 4.771508 5.109880 2.530644 3.878844 2.986039 1.549458 5.196666 2.548853 0.000000 3.875040 5.642501 6.215216 2.957658 4.463151 2.557585 2.560305 5.472850 1.546959 1.546933 0.000000 2.536696 1.401364 1.248952 2.617138 1.522044 3.990571 3.039420 2.546883 5.140339 4.446391 5.385411 0.000000 3.882701 3.254268 4.238365 3.445459 2.580654 3.630533 4.617808 1.545861 5.169152 5.901286 6.021048 3.255331 0.000000 4.909943 1.499570 2.771354 4.547991 3.792794 5.807766 4.366743 4.526402 6.977211 5.836841 6.871044 2.463688 4.482391 0.000000 5.322234 2.494432 3.325647 4.938104 4.534735 6.282547 4.286736 5.600147 7.195509 5.545597 6.773560 3.221937 5.735615 1.530852 0.000000 3.491887 4.322360 5.478046 2.149921 3.165980 1.109827 2.840544 3.549175 2.185611 3.400941 2.838403 4.329695 3.552207 5.748836 6.256232 0.000000 2.739487 4.743975 5.214860 2.178072 2.766900 1.103379 3.510344 2.731383 2.188777 3.981238 3.512672 4.258781 3.269828 6.242503 6.913726 1.784533 0.000000 2.685215 2.883677 3.174542 2.170571 2.740071 3.504970 1.104864 4.257163 3.976827 2.189186 3.515081 2.600259 4.946637 3.761428 3.477228 3.844825 4.331873 0.000000 3.472164 3.131826 4.398772 2.153068 3.149926 2.854687 1.109005 4.378587 3.424436 2.194059 2.862286 3.412988 4.591682 4.188695 4.112338 2.688036 3.855914 1.782790 0.000000 3.025756 3.511844 3.086529 3.532453 2.153352 4.178968 4.793517 1.107178 5.490040 5.970907 6.396508 2.674808 2.190553 4.596963 5.746215 4.645160 3.721562 4.805858 5.220774 0.000000 2.597215 4.197472 4.179770 2.833209 2.144506 2.864371 4.340356 1.104432 4.107160 5.241499 5.275783 3.452566 2.190811 5.575030 6.558168 3.430222 2.119841 4.735325 4.783122 1.768590 0.000000 4.245409 6.441988 7.008250 3.485996 4.757298 2.186273 3.993816 5.179762 1.106744 3.512796 2.194203 6.085343 5.626231 7.868421 8.151378 2.501405 2.525674 5.027747 4.254880 6.161340 4.606730 0.000000 2.991264 5.944472 5.940779 2.812997 3.983002 2.175238 3.390231 4.638289 1.107835 2.822951 2.181291 5.254903 5.539395 7.325520 7.528998 3.091070 2.488000 4.191449 4.092054 5.434043 4.079471 1.782415 0.000000 2.976656 5.166510 4.994470 2.815859 3.979825 3.391921 2.173683 5.300947 2.823949 1.107773 2.180943 4.553505 6.255326 6.206818 5.906679 4.076008 4.205403 2.477603 3.094953 5.939943 5.260802 3.836139 2.646148 0.000000 4.225288 5.216047 5.658296 3.486189 4.748949 3.990166 2.185753 6.134903 3.512479 1.106762 2.193679 5.064617 6.746577 6.075389 5.520843 4.226970 5.029632 2.533956 2.504764 6.884131 6.274044 4.360282 3.835534 1.781681 0.000000 4.668432 6.686456 7.099411 3.964598 5.446383 3.517236 3.518968 6.449013 2.189699 2.189654 1.106852 6.362147 7.070216 7.873164 7.667652 3.846948 4.353194 4.353728 3.869104 7.337583 6.160625 2.537202 2.505064 2.503631 2.536861 0.000000 4.573255 5.681173 6.647595 3.365733 4.846260 2.838527 2.843824 5.787282 2.182952 2.183654 1.110315 5.692907 6.057814 6.865828 6.771799 2.668387 3.845346 3.856514 2.698387 6.786517 5.678949 2.507226 3.095303 3.095470 2.507359 1.780216 0.000000 4.321880 2.631203 3.931989 3.833872 2.849829 4.306842 4.737211 2.203958 5.847230 6.169036 6.482589 2.982801 1.103504 3.633789 4.997658 4.128537 4.159370 4.888288 4.585379 2.572586 3.115189 6.393624 6.264969 6.580053 6.891241 7.568768 6.445789 0.000000 4.048535 3.542455 4.864220 3.232595 2.867483 3.066977 4.321647 2.199627 4.589265 5.502626 5.409254 3.729927 1.104826 4.858368 5.964013 2.719400 2.817042 4.863110 4.132694 3.112857 2.545065 4.921779 5.143022 6.003748 6.323558 6.460109 5.302141 1.781617 0.000000 4.706712 4.254597 5.052196 4.423986 3.528147 4.421469 5.679384 2.190045 5.915594 6.902617 6.912889 4.204124 1.104848 5.361600 6.702654 4.347977 3.843547 6.022468 5.669109 2.514872 2.535925 6.244992 6.232315 7.211788 7.787170 7.928266 6.955002 1.789230 1.788042 0.000000 5.684227 2.057228 3.765863 5.123365 4.419260 6.205829 4.976545 4.936196 7.455373 6.470778 7.361209 3.288038 4.535831 1.101747 2.197969 5.961500 6.619638 4.537041 4.581217 5.074187 5.998483 8.254305 7.925077 6.971769 6.683656 8.399573 7.205438 3.552790 4.829441 5.334173 0.000000 5.102406 2.125486 2.460522 5.049902 4.031209 6.361880 5.057358 4.591806 7.561576 6.507019 7.583370 2.586341 4.689951 1.104403 2.188346 6.431311 6.660354 4.371603 5.057346 4.393278 5.663281 8.478488 7.783264 6.724090 6.819278 8.570020 7.691666 3.840175 5.283274 5.441804 1.811073 0.000000 6.382509 3.447901 4.138287 6.041839 5.578805 7.378181 5.369012 6.559418 8.293301 6.576934 7.825716 4.199744 6.615457 2.168791 1.105949 7.315376 7.996804 4.538935 5.149762 6.615279 7.556183 9.243446 8.628205 6.926705 6.463397 8.695968 7.787602 5.781900 6.888389 7.523524 2.537560 2.551482 0.000000 4.870271 2.803102 2.849014 4.740501 4.358398 6.192244 4.051371 5.566171 6.970378 5.171325 6.534675 3.036913 5.992937 2.180818 1.102741 6.350562 6.822270 3.063184 4.151025 5.643649 6.449550 7.996244 7.157266 5.345521 5.154700 7.352695 6.701163 5.391597 6.276806 6.975716 3.110064 2.510068 1.788398 0.000000 5.424237 2.728063 4.001916 4.763267 4.678443 5.979662 3.880918 5.825792 6.794659 5.053055 6.208583 3.619154 5.856949 2.184422 1.103788 5.826957 6.736524 3.221520 3.489875 6.167204 6.712791 7.700666 7.249550 5.581808 4.898637 7.084636 6.073713 5.184223 5.878576 6.881412 2.552909 3.106602 1.789866 1.797281 0.000000 C12H20O3 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 0 192.12659999999994 AuxInfo=1/0/N:13,15,8,14,11,9,10,6,7,12,4,5,3,2,1/E:(6,7)(8,9)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s6;s7;s9s10;s2s3s5;s8;s2;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8285418 0.4221480 0.3376531 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= 8515 NPrTT= 42570 LenC2= 7973 LenP2D= 26340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.47D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -693.647004888195 -693.767710280332 -0.120705392137 -693.826779812804 -0.059069532473 -693.250943220312 0.575836592493 -693.977637514354 -0.726694294043 -694.019172594804 -0.041535080450 -694.023108839575 -0.003936244771 -694.023276507286 -0.000167667711 -694.023301280851 -0.000024773565 -694.023305112943 -0.000003832092 -694.023339404928 -0.000034291985 -694.023339658214 -0.000000253286 -694.023339566479 0.000000091736 -694.023339721338 -0.000000154859 -694.023339740507 -0.000000019169 -694.023339741143 -0.000000000636 -694.023339741226 -0.000000000082 -694.023339741218 0.000000000008 -694.023339741229 -0.000000000011 -694.023339741 19 6.905860096401e+02 -3.794275881200e+03 1.322028049064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123614. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.66D-15 1.00D-09 XBig12= 1.51D+02 5.77D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.66D-15 1.00D-09 XBig12= 9.29D+01 2.42D+00. 105 vectors produced by pass 2 Test12= 7.66D-15 1.00D-09 XBig12= 1.94D-01 4.16D-02. 105 vectors produced by pass 3 Test12= 7.66D-15 1.00D-09 XBig12= 5.17D-05 6.35D-04. 51 vectors produced by pass 4 Test12= 7.66D-15 1.00D-09 XBig12= 2.95D-09 3.86D-06. 3 vectors produced by pass 5 Test12= 7.66D-15 1.00D-09 XBig12= 1.84D-13 2.50D-08. 1 vectors produced by pass 6 Test12= 7.66D-15 1.00D-09 XBig12= 2.44D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 475 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.266 0.672 133.479 0.805 1.269 116.221 220.345 -0.320 195.284 6.055 5.668 238.770 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2270S Sat Jan 6 09:02:28 2018 -18.80784 -18.76337 -18.76278 -10.02900 -9.96633 -9.95962 -9.95832 -9.90584 -9.89945 -9.89716 -9.89635 -9.89222 -9.89059 -9.89035 -9.88810 -1.00850 -0.95360 -0.93092 -0.74788 -0.72033 -0.69911 -0.67467 -0.65957 -0.63104 -0.58623 -0.55955 -0.54745 -0.53188 -0.49330 -0.48402 -0.45964 -0.43170 -0.42409 -0.40576 -0.40432 -0.39651 -0.38938 -0.38564 -0.37683 -0.37063 -0.35753 -0.35477 -0.34706 -0.33906 -0.33391 -0.32860 -0.31807 -0.30977 -0.30291 -0.29960 -0.29360 -0.29179 -0.27541 -0.26908 -0.25781 -0.24872 -0.22684 -0.20724 -0.05288 0.02724 0.04213 0.06869 0.07745 0.08609 0.09300 0.09868 0.10852 0.11177 0.11666 0.12443 0.12675 0.13330 0.14022 0.14350 0.15149 0.15817 0.16260 0.16807 0.17253 0.17546 0.18045 0.18348 0.19066 0.19377 0.19542 0.19937 0.20700 0.20743 0.21929 0.22469 0.23267 0.24414 0.24824 0.25885 0.26284 0.27300 0.27618 0.28010 0.28764 0.29484 0.30296 0.31091 0.31598 0.32382 0.33701 0.34366 0.35195 0.36334 0.37152 0.38437 0.39617 0.41586 0.42292 0.42453 0.43855 0.44468 0.45308 0.46629 0.47026 0.48460 0.49606 0.50180 0.51621 0.52874 0.54154 0.54841 0.58364 0.59572 0.65425 0.67927 0.71481 0.73118 0.73563 0.74572 0.80879 0.81313 0.84522 0.85782 0.86178 0.88101 0.90334 0.91050 0.91727 0.94430 0.96057 0.97465 0.98690 1.01275 1.01590 1.02894 1.06592 1.07613 1.08536 1.09668 1.10293 1.10947 1.11482 1.12399 1.13214 1.14984 1.15813 1.16781 1.18661 1.21016 1.23645 1.25956 1.27434 1.31006 1.32772 1.37833 1.42325 1.48609 1.70657 1.71659 1.77348 22.36724 22.48740 22.53125 22.57337 22.58905 22.61072 22.61178 22.64787 22.66505 22.66735 22.70391 22.70906 41.51554 41.55403 41.55772 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 O O O 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 -0.302723 -0.272130 -0.208100 0.367029 0.215203 -0.512508 -0.498252 -0.470596 -0.410133 -0.412980 -0.392784 0.138396 -0.695556 -0.261481 -0.664005 0.200951 0.216822 0.222906 0.208642 0.232106 0.224697 0.201643 0.219593 0.221957 0.201334 0.208054 0.188644 0.236399 0.226216 0.216307 0.221946 0.235808 0.219147 0.252254 0.225196 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 O C C C C C C C C C C C C -0.302723 -0.272130 -0.208100 0.367029 0.215203 -0.094735 -0.066703 -0.013792 0.011102 0.010311 0.003913 0.138396 -0.016635 0.196272 0.032592 0.00000 6.64537848e-02 -1.71160358e-01 -1.58546363e+00 1.53266162e+02 6.72130499e-01 1.33479089e+02 8.04938122e-01 1.26899411e+00 1.16220939e+02 -18.6830 -13.8313 -0.0001 0.0006 0.0008 5.8218 18.6323 46.4325 63.7621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9716 46.3718 63.7340 66.2877 86.3154 95.0887 142.2013 144.5828 184.2522 192.3890 212.9410 264.7801 277.5435 285.7144 302.8407 337.7644 369.3896 404.4576 406.7399 425.5967 475.8601 488.6507 496.4395 636.0327 673.6223 710.3350 726.4554 766.0866 774.2945 808.9051 812.7601 824.5861 844.4385 868.1496 901.7552 905.7628 919.7773 947.2769 983.7705 1009.0372 1038.6827 1060.1643 1074.3717 1079.8160 1087.1546 1095.3288 1097.7062 1123.7746 1140.7617 1154.1320 1194.4741 1225.2997 1237.7415 1247.3186 1267.4804 1277.1893 1277.5683 1316.1667 1323.1906 1326.2715 1338.2978 1342.4036 1346.2943 1353.1311 1391.5326 1395.2922 1417.2788 1442.4007 1452.5001 1456.5359 1463.6154 1463.9103 1466.2351 1474.1016 1476.2219 1479.8211 1485.2525 1490.6095 1640.8466 2964.2249 2971.5419 2980.2983 2984.9252 2985.8545 2989.5397 2993.0967 2999.2479 3027.4618 3031.9858 3041.5085 3048.3234 3053.0004 3055.8611 3066.2706 3082.9776 3087.4047 3092.8195 3094.4181 3118.6592 4.1527 3.3490 2.6140 3.3129 3.5657 2.7600 3.9394 2.9162 1.3227 1.9943 1.2855 2.3735 2.0648 2.8043 2.6679 3.9291 2.6912 3.0252 2.7008 3.2048 3.9898 2.0976 3.9657 4.1489 3.7021 6.1430 2.8577 1.5894 1.4962 1.6883 2.0297 2.5249 1.6333 2.2777 3.1123 2.8925 1.4019 2.3062 2.6348 2.6765 2.0391 2.3723 1.7283 1.8794 1.7570 1.8341 1.8093 2.1872 1.6379 1.6587 2.6514 1.4267 1.5790 1.4293 1.3282 1.4212 1.1238 1.4459 1.4745 1.4730 1.4333 1.5608 1.5729 1.2843 1.2319 1.2219 2.8640 1.0906 1.1430 1.0942 1.0806 1.0509 1.0840 1.0405 1.0955 1.0533 1.0516 1.0777 10.5703 1.0637 1.0657 1.0627 1.0628 1.0605 1.0357 1.0361 1.0627 1.0595 1.0958 1.1006 1.1007 1.0998 1.1010 1.0960 1.1001 1.0975 1.1032 1.0999 1.1058 0.0007 0.0042 0.0063 0.0086 0.0157 0.0147 0.0469 0.0359 0.0265 0.0435 0.0343 0.0980 0.0937 0.1349 0.1442 0.2641 0.2164 0.2916 0.2633 0.3420 0.5323 0.2951 0.5758 0.9889 0.9898 1.8262 0.8885 0.5496 0.5285 0.6509 0.7900 1.0115 0.6862 1.0114 1.4911 1.3981 0.6988 1.2193 1.5024 1.6056 1.2962 1.5709 1.1754 1.2911 1.2235 1.2964 1.2845 1.6274 1.2558 1.3018 2.2289 1.2621 1.4253 1.3102 1.2571 1.3659 1.0807 1.4757 1.5210 1.5266 1.5125 1.6572 1.6797 1.3854 1.4055 1.4016 3.3894 1.3369 1.4208 1.3677 1.3639 1.3269 1.3730 1.3321 1.4065 1.3590 1.3668 1.4108 16.7677 5.5067 5.5441 5.5615 5.5791 5.5708 5.4535 5.4688 5.6324 5.7215 5.9352 5.9986 6.0260 6.0399 6.0579 6.0711 6.1605 6.1638 6.2176 6.2054 6.3365 0.3561 0.8562 0.1410 0.5713 0.3608 0.1255 3.0226 0.6213 0.2760 1.1098 1.2142 0.8864 0.9243 3.1344 4.6258 6.0378 0.1673 3.1620 4.4561 0.3904 4.1942 3.7469 11.5107 9.2930 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