Gaussian 09 GINC-KIMIK2031 CBGUSER 000290964 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.13789999999995 0 1 AuxInfo=1/0/N:12,13,10,11,8,14,5,7,6,15,9,4,3,2,1/E:(1,2)/CRV:6.3,9.3,10.3,11.3,14.1,15.1/rA:33O1O1CCCC3CCC3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s3;s1s3s7;s3;s8;s4;s4;s6;s2s11s14;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5693.inp" -scrdir="/scratch/" chk=000290964.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 000290964 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 9 15 6 8 9 10 5 7 12 13 6 16 17 14 9 18 19 11 20 21 22 23 24 15 25 26 27 28 29 30 31 32 15 33 1.2081 1.211 1.5218 1.5485 1.5505 1.5394 1.5552 1.5487 1.5362 1.5377 1.5015 1.1083 1.1084 1.3403 1.5112 1.1109 1.1088 1.5262 1.1131 1.1089 1.0975 1.0981 1.0957 1.5152 1.1101 1.1091 1.0967 1.0955 1.0956 1.0961 1.0944 1.0962 1.4802 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 9 5 5 5 7 7 12 4 4 4 6 6 16 3 3 5 4 4 4 9 9 18 3 3 3 11 11 20 1 1 3 3 3 3 22 22 23 8 8 8 15 15 25 4 4 4 27 27 28 4 4 4 30 30 31 6 6 15 2 2 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 15 15 15 8 9 10 9 10 10 7 12 13 12 13 13 6 16 17 16 17 17 5 14 14 9 18 19 18 19 19 11 20 21 20 21 21 3 7 7 22 23 24 23 24 24 15 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 11 14 14 113.2973 107.2044 110.2511 110.4116 108.1182 107.4096 109.6615 109.8894 108.9529 109.6318 109.0426 109.6441 110.2853 110.2189 109.4862 110.4416 111.347 104.9403 114.939 123.1993 121.7787 113.9865 109.7194 110.321 109.1104 108.5074 104.7811 114.1053 108.9525 109.5937 109.1842 108.8358 105.8429 121.8839 121.6475 116.4219 111.2294 110.8112 112.6146 107.2827 107.5968 107.05 110.5157 110.842 110.52 109.2559 110.3118 105.2704 111.8552 111.6967 111.7377 106.981 107.1063 107.1682 111.4141 112.3048 111.4108 107.2909 106.8297 107.3013 122.6447 122.709 114.6252 122.6327 123.1421 114.1787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 10 10 6 6 6 9 9 9 10 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 7 7 7 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 7 7 7 12 12 12 4 4 16 16 17 17 3 3 5 5 4 4 18 18 19 19 3 3 3 20 20 20 21 21 21 8 8 25 25 26 26 6 6 33 33 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 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 14 14 14 14 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 5 14 5 14 5 14 11 20 21 11 20 21 11 20 21 1 7 1 7 1 7 22 23 24 22 23 24 22 23 24 6 16 17 6 16 17 6 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 3 14 3 14 3 14 15 33 15 33 1 3 1 3 1 3 15 25 26 15 25 26 15 25 26 2 14 2 14 2 14 2 11 2 11 177.5887 0.8527 55.5263 -121.2097 -61.0948 122.1691 -30.1888 -152.4841 92.1354 90.0667 -32.2286 -147.609 -152.697 85.0077 -30.3728 134.3397 -48.1071 10.4918 -171.9549 -107.1814 70.3718 -179.5015 -60.2521 59.624 -55.1497 64.0997 -176.0242 64.0052 -176.7454 -56.8693 54.41 -67.7936 177.2608 -66.1653 171.6311 56.6855 173.6868 51.4833 -63.4624 -48.6499 -171.3431 73.7121 72.0815 -50.6117 -165.5565 -167.8716 69.4352 -45.5096 60.7537 -59.1306 -179.1733 -59.8395 -179.7239 60.2335 -179.5186 60.597 -59.4457 61.5553 -58.8402 -179.2467 -178.7832 60.8213 -59.5852 -58.7439 -179.1394 60.4542 -61.4061 115.3812 60.6662 -122.5466 176.8387 -6.3741 4.5891 -177.1713 -171.9291 6.3105 -134.7054 47.7352 -11.6798 170.7607 101.943 -75.6165 53.2112 -68.0697 175.6094 175.3794 54.0985 -62.2224 -69.5272 169.1919 52.871 134.8642 -47.5458 -102.9194 74.6706 12.3442 -170.0658 -162.6555 19.7684 18.9739 -158.6022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7619 LenP2D= 26158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.80D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00246 0.00267 0.00287 0.00315 0.00504 0.00579 0.00641 0.01130 0.01378 0.01976 0.02349 0.02822 0.03032 0.03327 0.04119 0.04344 0.04353 0.04760 0.04804 0.04872 0.05146 0.05249 0.05383 0.05417 0.05489 0.05540 0.05673 0.05721 0.05739 0.06372 0.06927 0.08345 0.08509 0.08617 0.08919 0.08924 0.09199 0.09646 0.10294 0.10971 0.12133 0.13951 0.14887 0.15418 0.15957 0.15993 0.16000 0.16000 0.16000 0.16008 0.16028 0.16041 0.16053 0.17167 0.18087 0.20248 0.22832 0.24907 0.24991 0.25516 0.26619 0.26912 0.27359 0.27722 0.28419 0.28758 0.28833 0.29006 0.30178 0.30682 0.32161 0.32305 0.32479 0.32596 0.32664 0.32720 0.32755 0.32766 0.32798 0.33462 0.33903 0.33968 0.34069 0.34109 0.34149 0.34184 0.34242 0.34283 0.34724 0.35348 0.55191 0.82811 1.00095 RFO step: Lambda=-2.65004325D-07. 1 2 0.00108517 0.00000059 0.00000046 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.37577 2.39730 2.89993 2.93241 2.95305 2.96278 2.97558 2.95982 2.93028 2.92632 2.85906 2.09383 2.08883 2.59204 2.89082 2.08724 2.09698 2.91532 2.08704 2.09253 2.08825 2.08731 2.08252 2.88480 2.09514 2.08560 2.08732 2.08959 2.08887 2.08982 2.09103 2.08982 2.79876 2.07422 1.96853 1.84531 1.93444 1.95726 1.87680 1.88040 1.91170 1.92208 1.90314 1.90996 1.90469 1.91214 1.92597 1.89015 1.90032 1.94435 1.92885 1.87266 2.02005 2.13043 2.12695 1.99282 1.92842 1.89759 1.88704 1.88364 1.87003 1.99186 1.89415 1.88597 1.91219 1.89759 1.87882 2.12548 2.13181 2.02585 1.90885 1.90918 1.98258 1.88842 1.88622 1.88630 1.94267 1.91670 1.94405 1.88748 1.90185 1.86875 1.95468 1.93102 1.92844 1.88001 1.88308 1.88417 1.93408 1.94374 1.93495 1.88426 1.87969 1.88478 2.15906 2.10132 2.02020 2.14061 2.12199 2.01816 -3.13384 0.12081 1.00449 -2.02404 -1.02843 2.22622 -0.64979 -2.78743 1.46314 1.43126 -0.70638 -2.73899 -2.78784 1.35770 -0.67491 2.26971 -0.88172 0.11770 -3.03373 -1.94424 1.18751 -3.09297 -1.02760 1.08148 -0.93399 1.13138 -3.04272 1.17906 -3.03875 -0.92967 0.91255 -1.21990 3.03240 -1.18877 2.96197 0.93108 2.99580 0.86335 -1.16754 -0.83343 -2.96488 1.27070 1.27526 -0.85618 -2.90379 -2.91572 1.23602 -0.81159 1.05618 -1.04151 -3.12719 -1.04619 3.13930 1.05362 -3.13382 1.05167 -1.03401 1.07897 -1.01886 -3.11793 -3.11662 1.06873 -1.03034 -1.02576 -3.12359 1.06052 -1.07274 1.95603 1.02747 -2.22694 3.10761 -0.14679 0.13022 -3.09217 -2.89143 0.16937 -2.28712 0.86434 -0.13316 3.01831 1.88417 -1.24755 0.92962 -1.16002 3.05598 3.05737 0.96773 -1.09945 -1.17685 3.01670 0.94951 2.53849 -0.67680 -1.63780 1.43009 0.38781 -2.82748 -3.05130 0.16314 0.16766 -2.90109 0.00010 0.00006 0.00001 0.00008 0.00015 -0.00010 0.00002 0.00000 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00005 -0.00001 0.00001 -0.00008 0.00000 -0.00002 0.00004 0.00002 0.00004 0.00004 0.00001 0.00000 0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 0.00009 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00005 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00003 -0.00005 0.00002 0.00006 -0.00002 -0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00005 0.00000 -0.00004 0.00006 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00005 0.00004 -0.00001 -0.00003 0.00003 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00003 0.00003 -0.00008 0.00009 0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 -0.00004 0.00007 -0.00001 -0.00005 -0.00003 0.00000 0.00003 0.00006 -0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00009 0.00000 0.00009 -0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00001 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0.00066 0.00063 0.00069 -0.00064 -0.00042 -0.00057 -0.00085 -0.00062 -0.00077 -0.00089 -0.00066 -0.00082 0.00020 0.00014 -0.00034 0.00048 0.00042 -0.00005 0.00044 0.00038 -0.00010 0.00039 0.00037 0.00037 0.00027 0.00025 0.00025 0.00038 0.00037 0.00037 0.00019 0.00021 0.00024 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00005 -0.00017 0.00018 -0.00044 -0.00010 -0.00026 0.00009 -0.00026 -0.00004 -0.00062 -0.00041 0.00164 0.00107 0.00177 0.00120 0.00200 0.00143 -0.00056 -0.00019 -0.00035 -0.00065 -0.00028 -0.00045 -0.00064 -0.00027 -0.00043 0.00088 0.00057 0.00087 0.00056 0.00067 0.00035 -0.00054 -0.00024 -0.00073 -0.00043 0.00008 0.00006 -0.00002 0.00023 0.00044 -0.00040 0.00015 0.00007 0.00013 -0.00007 0.00004 0.00001 0.00000 0.00000 0.00012 -0.00005 0.00003 -0.00028 0.00001 -0.00006 0.00012 0.00004 0.00010 0.00010 0.00002 0.00000 0.00001 0.00008 0.00007 0.00005 0.00006 0.00004 0.00020 0.00008 0.00007 -0.00068 0.00014 -0.00005 0.00042 0.00008 -0.00006 0.00018 -0.00008 0.00006 -0.00012 0.00002 0.00019 -0.00024 -0.00004 -0.00013 -0.00012 0.00033 -0.00007 -0.00006 0.00016 -0.00010 0.00019 -0.00007 -0.00001 -0.00040 0.00042 0.00009 -0.00014 0.00002 -0.00007 -0.00003 0.00014 0.00002 0.00023 -0.00024 0.00005 0.00005 0.00023 -0.00010 -0.00018 -0.00007 0.00031 0.00011 0.00002 -0.00059 -0.00002 0.00015 -0.00004 0.00002 -0.00003 0.00002 0.00002 0.00000 -0.00010 -0.00011 -0.00006 0.00009 0.00013 0.00007 0.00016 -0.00026 0.00011 0.00018 -0.00012 -0.00009 0.00053 0.00021 0.00101 0.00069 0.00123 0.00091 0.00019 0.00032 0.00021 -0.00067 -0.00054 -0.00064 -0.00034 -0.00020 -0.00031 -0.00206 -0.00148 -0.00167 -0.00109 -0.00221 -0.00163 -0.00010 -0.00016 -0.00006 0.00036 0.00030 0.00040 0.00059 0.00053 0.00063 -0.00061 -0.00041 -0.00066 -0.00075 -0.00056 -0.00080 -0.00084 -0.00064 -0.00089 0.00018 0.00012 -0.00045 0.00039 0.00034 -0.00023 0.00038 0.00032 -0.00025 0.00037 0.00035 0.00035 0.00030 0.00028 0.00028 0.00040 0.00038 0.00038 0.00022 0.00025 0.00027 0.00003 0.00006 0.00008 0.00004 0.00007 0.00009 -0.00019 0.00012 -0.00045 -0.00014 -0.00019 0.00011 -0.00022 -0.00005 -0.00054 -0.00037 0.00165 0.00107 0.00182 0.00124 0.00209 0.00151 -0.00053 -0.00006 -0.00033 -0.00070 -0.00023 -0.00050 -0.00059 -0.00012 -0.00039 0.00100 0.00057 0.00093 0.00051 0.00078 0.00035 -0.00068 -0.00027 -0.00083 -0.00042 2.37585 2.39736 2.89991 2.93264 2.95349 2.96238 2.97574 2.95988 2.93041 2.92625 2.85910 2.09384 2.08883 2.59204 2.89094 2.08719 2.09701 2.91504 2.08706 2.09247 2.08837 2.08735 2.08262 2.88490 2.09516 2.08560 2.08733 2.08967 2.08894 2.08987 2.09108 2.08985 2.79897 2.07430 1.96860 1.84463 1.93459 1.95721 1.87722 1.88047 1.91164 1.92226 1.90306 1.91002 1.90457 1.91216 1.92616 1.88991 1.90028 1.94422 1.92873 1.87300 2.01998 2.13037 2.12711 1.99272 1.92861 1.89752 1.88704 1.88324 1.87045 1.99195 1.89401 1.88598 1.91212 1.89756 1.87896 2.12550 2.13204 2.02561 1.90890 1.90923 1.98281 1.88832 1.88604 1.88623 1.94299 1.91681 1.94407 1.88689 1.90182 1.86890 1.95464 1.93105 1.92841 1.88004 1.88310 1.88417 1.93398 1.94363 1.93488 1.88435 1.87982 1.88485 2.15921 2.10106 2.02032 2.14079 2.12187 2.01807 -3.13331 0.12103 1.00550 -2.02335 -1.02721 2.22713 -0.64960 -2.78711 1.46336 1.43059 -0.70692 -2.73963 -2.78818 1.35750 -0.67522 2.26765 -0.88320 0.11604 -3.03481 -1.94645 1.18588 -3.09307 -1.02775 1.08142 -0.93363 1.13169 -3.04232 1.17965 -3.03822 -0.92904 0.91195 -1.22031 3.03174 -1.18952 2.96141 0.93028 2.99496 0.86270 -1.16843 -0.83326 -2.96476 1.27025 1.27565 -0.85585 -2.90403 -2.91534 1.23635 -0.81183 1.05655 -1.04116 -3.12684 -1.04589 3.13958 1.05390 -3.13343 1.05205 -1.03363 1.07919 -1.01861 -3.11766 -3.11659 1.06879 -1.03026 -1.02572 -3.12353 1.06061 -1.07293 1.95615 1.02702 -2.22708 3.10742 -0.14668 0.13000 -3.09222 -2.89197 0.16900 -2.28547 0.86542 -0.13134 3.01954 1.88626 -1.24603 0.92909 -1.16008 3.05565 3.05667 0.96750 -1.09995 -1.17744 3.01658 0.94912 2.53948 -0.67623 -1.63687 1.43060 0.38859 -2.82712 -3.05198 0.16287 0.16683 -2.90151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000025 0.004645 0.001085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.192000e-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 1 2 3 3 3 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 9 15 6 8 9 10 5 7 12 13 6 16 17 14 9 18 19 11 20 21 22 23 24 15 25 26 27 28 29 30 31 32 15 33 1.2572 1.2686 1.5346 1.5518 1.5627 1.5678 1.5746 1.5663 1.5506 1.5485 1.513 1.108 1.1054 1.3716 1.5298 1.1045 1.1097 1.5427 1.1044 1.1073 1.1051 1.1046 1.102 1.5266 1.1087 1.1037 1.1046 1.1058 1.1054 1.1059 1.1065 1.1059 1.481 1.0976 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 8 8 9 5 5 5 7 7 12 4 4 4 6 6 16 3 3 5 4 4 4 9 9 18 3 3 3 11 11 20 1 1 3 3 3 3 22 22 23 8 8 8 15 15 25 4 4 4 27 27 28 4 4 4 30 30 31 6 6 15 2 2 11 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 15 15 15 8 9 10 9 10 10 7 12 13 12 13 13 6 16 17 16 17 17 5 14 14 9 18 19 18 19 19 11 20 21 20 21 21 3 7 7 22 23 24 23 24 24 15 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 33 33 11 14 14 112.7883 105.7284 110.8354 112.1427 107.5327 107.7388 109.5325 110.1273 109.0418 109.4325 109.1309 109.5575 110.3497 108.2978 108.8803 111.4028 110.5149 107.2957 115.7404 122.0649 121.8654 114.1803 110.4905 108.7241 108.1197 107.9248 107.1449 114.125 108.5269 108.058 109.5606 108.7239 107.6483 121.7811 122.1436 116.0727 109.3691 109.3877 113.5937 108.1985 108.0722 108.0772 111.307 109.8189 111.3857 108.1448 108.9678 107.0716 111.9951 110.6393 110.4916 107.7168 107.8925 107.9552 110.8147 111.3682 110.8642 107.9602 107.6986 107.9897 123.705 120.3968 115.7492 122.6481 121.581 115.6322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 9 9 10 10 6 6 6 9 9 9 10 10 10 6 6 8 8 10 10 6 6 6 8 8 8 9 9 9 7 7 7 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 7 7 7 12 12 12 4 4 16 16 17 17 3 3 5 5 4 4 18 18 19 19 3 3 3 20 20 20 21 21 21 8 8 25 25 26 26 6 6 33 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 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 14 14 14 14 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 5 14 5 14 5 14 11 20 21 11 20 21 11 20 21 1 7 1 7 1 7 22 23 24 22 23 24 22 23 24 6 16 17 6 16 17 6 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 3 14 3 14 3 14 15 33 15 33 1 3 1 3 1 3 15 25 26 15 25 26 15 25 26 2 14 2 14 2 14 2 11 2 -179.5558 6.9221 57.553 -115.9691 -58.9249 127.553 -37.2301 -159.7081 83.832 82.0052 -40.4728 -156.9326 -159.7316 77.7904 -38.6695 130.0447 -50.5189 6.744 -173.8197 -111.397 68.0394 -177.2143 -58.8769 61.9643 -53.5139 64.8235 -174.3353 67.5551 -174.1075 -53.2663 52.2855 -69.8949 173.7438 -68.1113 169.7082 53.3469 171.6466 49.4661 -66.8952 -47.7523 -169.8748 72.8058 73.0669 -49.0556 -166.375 -167.0585 70.819 -46.5004 60.5148 -59.6741 -179.1747 -59.9423 179.8687 60.3681 -179.5548 60.2563 -59.2444 61.8207 -58.3765 -178.6444 -178.5691 61.2338 -59.0341 -58.7716 -178.9688 60.7633 -61.4637 112.0725 58.8697 -127.5941 178.0532 -8.4106 7.4609 -177.1682 -165.6667 9.7042 -131.0426 49.5233 -7.6296 172.9362 107.955 -71.4792 53.2633 -66.4642 175.0946 175.1746 55.4471 -62.9941 -67.4285 172.844 54.4028 145.4447 -38.778 -93.8393 81.9381 22.2201 -162.0026 -174.8263 9.3472 9.6063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 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2.809359 4.244808 2.897724 4.749616 3.934058 1.104564 3.511532 3.023349 3.712779 3.873169 3.081335 3.016126 3.864228 4.760700 5.136237 5.439667 5.361597 4.815654 3.382991 4.958533 0.000000 4.937493 5.523845 4.551384 2.199079 2.805916 3.498530 3.516852 5.626293 4.183524 5.572647 5.411905 1.105762 2.783415 3.740345 4.816579 3.758666 2.519849 3.746322 4.347890 6.273924 6.353204 6.433929 6.063129 5.353968 5.037816 6.452166 1.784975 0.000000 4.067067 6.353630 4.573103 2.196910 3.530848 4.077888 2.790449 5.648300 3.615484 5.598922 5.586011 1.105381 2.772710 4.631945 5.472430 4.353534 3.759734 2.495469 3.726122 5.998177 6.560130 6.224704 6.361807 5.345620 4.965400 6.619499 1.786663 1.788344 0.000000 5.798231 7.278455 5.105193 2.199552 2.803404 4.237936 3.513225 6.558484 4.769817 5.435161 6.898016 2.773435 1.105884 5.024281 6.392530 3.005280 2.634397 3.866987 3.703283 7.157859 7.095682 6.313289 5.909560 4.745387 6.742546 7.995201 3.800490 2.566195 3.109931 0.000000 5.228438 7.665471 4.535376 2.207043 2.783399 4.139756 2.803619 6.084914 4.155839 4.426303 6.807203 3.508929 1.106524 5.286140 6.595000 2.447726 3.196064 3.290137 2.459516 6.528257 6.549733 5.157596 5.007683 3.517892 6.745656 7.886881 4.384096 3.800344 3.800282 1.789424 0.000000 5.066171 7.918021 5.106311 2.200180 3.520128 4.714803 2.777503 6.558710 4.266792 5.437770 7.022223 2.790491 1.105883 5.709761 6.889711 3.707551 3.835104 2.674244 2.932771 6.897997 7.259978 6.074099 6.190497 4.711483 6.679471 8.116531 3.809870 3.149915 2.573314 1.785931 1.789758 0.000000 5.255895 2.629579 3.544568 3.841951 2.752987 2.147042 4.748475 3.972510 4.412276 4.547522 3.517123 3.722710 4.983618 1.097630 2.193340 3.554019 2.395295 5.558448 5.373606 5.014889 4.199987 5.507605 4.426182 4.874283 3.866006 4.329429 3.303497 3.537860 4.800479 4.877114 5.451308 5.852600 0.000000 0.9085914 0.4902790 0.4147024 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7608 LenP2D= 26067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.54D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.371322319009 -655.502470211212 -0.131147892203 -655.615768186829 -0.113297975617 -654.594449402504 1.021318784324 -655.630532676918 -1.036083274414 -655.735514953248 -0.104982276330 -655.744188480740 -0.008673527492 -655.744843232576 -0.000654751837 -655.744928564061 -0.000085331485 -655.744941022860 -0.000012458798 -655.745188908785 -0.000247885925 -655.745189292338 -0.000000383553 -655.745189173919 0.000000118418 -655.745189417109 -0.000000243190 -655.745189432495 -0.000000015386 -655.745189432710 -0.000000000214 -655.745189432968 -0.000000000259 -655.745189432968 0.000000000000 -655.745189432975 -0.000000000006 -655.745189433 19 6.532219025508e+02 -3.654388951816e+03 1.281654643637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85514009e+00 -1.53244150e-01 -7.77140669e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 -0.018027344 -0.049072965 0.054674110 -0.066909202 0.048843575 -0.004068204 -0.010383639 0.000019910 0.004171014 0.006680096 0.001263134 -0.005305417 0.001592601 0.006904264 -0.008037575 0.018356594 -0.008975871 -0.007006810 0.013503150 -0.000818461 0.003649636 -0.001301264 -0.012846309 -0.001697599 0.016406442 0.037297676 -0.043002542 0.004966939 -0.003047222 -0.009604171 -0.007104282 -0.006726068 0.010622960 -0.002707966 0.000246647 0.003693958 0.002139162 0.001942795 0.001641337 -0.021657993 0.012650512 0.004544537 0.055139959 -0.041019152 0.006476520 0.002644719 -0.001998460 0.001392599 -0.001470767 -0.000978365 0.002787135 -0.004081500 0.000128611 -0.001073535 -0.001445850 0.001514004 -0.003076181 0.001549789 0.004422785 -0.002508845 0.001575685 0.002567710 -0.000430398 -0.000779009 -0.004937029 0.002330278 -0.003728211 0.002545625 -0.001807971 0.004631186 -0.000430866 -0.001978876 0.002416765 0.000943798 -0.001627038 0.001418313 0.002896044 -0.002603478 -0.005303041 -0.001465540 0.001704555 0.000400769 0.006560977 -0.002603304 0.005283396 -0.002859076 0.003494568 -0.000781346 0.006805606 -0.000660854 0.000315694 -0.004270729 -0.006873005 0.003688676 -0.002395829 0.005267331 0.002971480 0.004288267 -0.002484734 0.066909202 0.015427747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -655.757757012837 -655.757847824384 -0.000090811547 -655.757843027802 0.000004796582 -655.757849244021 -0.000006216219 -655.758112777497 -0.000263533476 -655.758112871072 -0.000000093575 -655.758112996178 -0.000000125105 -655.758113247269 -0.000000251091 -655.758113293488 -0.000000046219 -655.758113298009 -0.000000004520 -655.758113298127 -0.000000000118 -655.758113298179 -0.000000000052 -655.758113298147 0.000000000032 -655.758113298 13 6.524068274088e+02 -3.631461236712e+03 1.270693443789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 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 -18.771719 -18.743679 -10.002424 -9.979160 -9.943147 -9.943099 -9.942638 -9.918219 -9.917811 -9.911982 -9.910817 -9.904805 -9.901208 -9.899003 -9.894721 -0.967627 -0.935405 -0.801978 -0.759877 -0.712171 -0.698761 -0.664962 -0.638169 -0.632427 -0.610279 -0.569682 -0.535253 -0.516439 -0.485923 -0.452666 -0.442709 -0.427140 -0.422140 -0.418158 -0.409955 -0.402082 -0.380006 -0.378142 -0.367470 -0.365179 -0.361601 -0.354657 -0.348631 -0.341885 -0.340926 -0.336394 -0.325032 -0.314637 -0.311671 -0.303281 -0.296329 -0.291536 -0.285712 -0.242880 -0.208005 -0.189971 -0.097374 -0.073230 0.012325 0.049255 0.069812 0.081849 0.094244 0.099170 0.104573 0.111571 0.114098 0.117976 0.121921 0.125257 0.131956 0.135435 0.139394 0.142657 0.153463 0.156438 0.162264 0.163011 0.180946 0.186678 0.187162 0.195569 0.199984 0.201151 0.213747 0.215569 0.222347 0.228911 0.235147 0.249795 0.251964 0.270111 0.278338 0.287240 0.287409 0.297980 0.315377 0.326326 0.329417 0.334811 0.337247 0.350349 0.359725 0.364641 0.368852 0.372300 0.383057 0.392234 0.400207 0.420353 0.429531 0.435836 0.455354 0.464866 0.474060 0.488485 0.499232 0.507817 0.516957 0.524696 0.533155 0.540461 0.548688 0.562524 0.572911 0.600874 0.605701 0.658961 0.668435 0.682535 0.702915 0.737729 0.764288 0.785476 0.815662 0.821653 0.839294 0.862965 0.879222 0.897252 0.903957 0.923013 0.939141 0.953907 0.974809 0.980441 1.010723 1.024052 1.055896 1.058802 1.067936 1.078621 1.090247 1.118490 1.126591 1.141952 1.157532 1.167285 1.172583 1.183971 1.193738 1.263933 1.279282 1.309602 1.327782 1.353944 1.377517 1.428849 1.482071 1.677946 1.714761 22.363885 22.469727 22.544437 22.553191 22.585537 22.612369 22.634663 22.649924 22.655541 22.662401 22.669733 22.717508 22.738717 41.534148 41.564249 29.116568 29.117232 15.955403 15.956616 15.957236 15.961211 15.954770 15.955512 15.954750 15.956108 15.952937 15.957037 15.956218 15.955388 15.956141 2.639048 2.624895 1.399344 1.375235 1.549093 1.447632 1.489140 1.471316 1.330314 1.484243 1.406413 1.562218 1.450649 1.333096 1.225011 1.130626 1.120155 1.118912 1.262793 1.254770 1.190133 1.557954 1.344760 1.474785 1.414319 1.168841 1.185600 1.235497 1.534113 1.267683 1.308088 1.552277 1.288805 1.391239 1.405386 1.408580 1.555728 1.487947 1.589284 2.173087 2.331277 1.879951 2.042936 1.743534 1.090996 1.136759 1.127282 1.179656 1.124643 1.085456 1.176126 1.283782 1.236681 1.325716 1.162223 1.282212 1.249193 1.311903 1.205328 0.942259 1.016698 1.157546 1.034151 1.245906 1.511304 1.253901 1.537444 1.387560 1.317451 1.545334 1.521863 1.575483 1.533354 1.392808 1.310160 1.356048 1.660713 1.460993 1.600278 1.739386 1.472250 1.607981 1.680391 1.996099 1.615329 1.840193 1.595309 2.179707 1.769932 2.094579 2.019301 1.672538 2.413351 1.979704 2.112031 2.148068 2.321510 2.250114 2.370316 2.281029 2.052497 2.102256 2.172642 2.748263 2.303825 2.081713 2.319266 2.186977 2.509019 2.099450 1.872805 1.866048 2.017981 2.261829 2.351763 1.969281 1.993263 2.448266 2.631838 2.469536 2.710328 2.636739 2.753415 2.585732 2.655183 2.872348 2.648386 2.992399 3.160261 3.057402 2.999328 2.964847 3.088651 2.874425 2.783612 2.820525 2.685620 2.765710 2.790427 2.659523 2.620795 2.748549 2.676350 2.758046 2.724378 2.755966 2.761893 2.678640 2.914389 2.942341 2.964417 2.798773 2.890561 3.223254 5.150799 5.186773 57.415930 57.415579 57.403871 57.401091 57.404140 57.397122 57.399598 57.385584 57.388304 57.395554 57.387238 57.406937 57.392380 105.843269 105.842927 6.524068274088D+02 PT1987.500S 2018-04-11T20:00:41.000+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 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 -0.141440 -0.178149 0.151986 0.354885 -0.715170 0.581107 -0.602334 -0.517688 0.103749 -0.796723 -0.562036 -0.738928 -0.754429 -0.604651 0.158403 0.225432 0.243678 0.250294 0.238040 0.257317 0.226463 0.245087 0.245331 0.227107 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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 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 1.13255 0.85912 0.97871 0.86302 1.30809 0.99124 1.06561 0.40941 0.29758 0.27257 1.13255 0.85913 0.97760 0.86581 1.12036 1.21023 1.02877 0.30279 0.35581 0.37364 1.17434 0.81382 0.72016 0.59771 0.87869 0.85779 0.85491 -0.00263 -0.03328 -0.00318 1.17444 0.81404 0.72754 0.48628 0.85500 0.83397 0.85346 -0.01376 -0.01675 -0.03575 1.17426 0.81406 0.71793 0.73837 0.86532 0.92343 0.88910 0.12099 0.27593 0.16695 1.17451 0.81378 0.75834 0.42372 0.90798 0.89698 0.72785 -0.10235 -0.30568 0.17562 1.17427 0.81404 0.72179 0.69376 0.87082 0.87108 0.93875 0.13065 0.09273 0.27384 1.17427 0.81420 0.71944 0.66594 0.84837 0.91219 0.90684 0.09767 0.19766 0.15606 1.17472 0.81366 0.79279 0.39173 0.90392 0.71510 0.80364 0.06429 0.14440 0.07577 1.17426 0.81423 0.72382 0.73194 0.92813 0.91336 0.85940 0.23467 0.22581 0.16185 1.17424 0.81415 0.72293 0.66213 0.93205 0.85761 0.89981 0.23220 0.08823 0.16438 1.17425 0.81426 0.72331 0.70849 0.92668 0.90482 0.87664 0.22587 0.20058 0.16011 1.17426 0.81424 0.72500 0.71173 0.86899 0.92003 0.91410 0.14648 0.23358 0.22083 1.17439 0.81393 0.74674 0.62856 0.88910 0.93688 0.79300 0.14358 0.19212 0.24264 1.17465 0.81389 0.79334 0.35044 0.84859 0.88768 0.72042 0.06035 0.02235 0.14800 0.51208 0.26291 0.51276 0.24748 0.50854 0.23951 0.50749 0.26252 0.50946 0.24629 0.51348 0.26766 0.50940 0.25022 0.50883 0.25158 0.51493 0.26119 0.50581 0.24160 0.50885 0.24793 0.51144 0.25074 0.51059 0.27579 0.51049 0.27233 0.51012 0.26765 0.51137 0.27810 0.50997 0.26740 0.51065 0.22989 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 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 -0.177893 -0.226696 0.141668 0.321535 -0.686328 0.529253 -0.581729 -0.492633 0.119981 -0.767475 -0.547728 -0.715010 -0.729249 -0.560939 0.180294 0.225003 0.239762 0.251944 0.229989 0.244249 0.218859 0.240373 0.239593 0.223885 0.252591 0.243216 0.237820 0.213626 0.217183 0.222230 0.210534 0.222631 0.259460 0.00000 1.96897182e+00 -2.94682234e-01 -1.09695144e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0046 -0.7490 -2.7882 5.7776 -99.7084 -96.4696 -91.9381 12.0030 1.0091 4.7538 -3.6697 -0.4309 4.1006 12.0030 1.0091 4.7538 46.4317 6.8798 -1.6876 10.4272 -45.1202 -2.9655 -7.0143 4.9230 -17.1295 6.4460 -2564.0255 -1078.2859 -620.6097 113.7814 61.2950 12.5988 -5.1238 14.7690 -7.8974 -637.1435 -480.0221 -307.4236 -27.2181 7.2645 -7.6117 0 -655.7581133 5.577E-9 5.297E-5 -2.7283167,-0.3203909,3.0487076,8.923927,0.7502317,3.5343575 C01 [X(C13H18O2)] 1.9689718 -0.2946822 -1.0969514 @ -0.000047085 -0.000052926 0.000078262 -0.000034366 0.000056093 -0.000005069 -0.000065490 -0.000056341 -0.000303235 0.000028342 0.000019542 -0.000022303 0.000009912 0.000013241 -0.000053086 0.000035926 0.000039033 0.000028897 0.000120968 0.000028779 0.000017821 -0.000117884 0.000011700 0.000065931 0.000101776 0.000024585 0.000060871 -0.000005863 0.000115477 0.000143386 0.000037714 -0.000154725 -0.000083311 -0.000015139 0.000004925 0.000028485 0.000004228 -0.000001987 0.000011632 0.000020252 -0.000046330 -0.000008099 -0.000083236 -0.000033983 0.000071703 0.000006206 -0.000032932 0.000012833 -0.000023416 0.000005767 0.000030007 -0.000028198 0.000000305 0.000003759 -0.000042861 0.000005416 -0.000042798 0.000021477 0.000000436 0.000010470 0.000009447 0.000007399 0.000015759 0.000010269 -0.000043448 -0.000008745 -0.000000050 0.000000163 -0.000018513 0.000044904 -0.000012084 -0.000025734 0.000017704 0.000045166 -0.000002771 -0.000002483 -0.000007570 -0.000022215 -0.000012949 -0.000005504 0.000001744 -0.000006702 0.000033481 -0.000001817 0.000017109 -0.000003412 0.000020150 -0.000019899 0.000030601 0.000003723 -0.000008386 -0.000010238 -0.000016752 -0.000000314 -0.000004299 0.000021720 0.000028086 0.000023669 -0.000012708 188.13789999999995 AuxInfo=1/0/N:12,13,10,11,8,14,5,7,6,15,9,4,3,2,1/E:(1,2)/CRV:6.3,9.3,10.3,11.3,14.1,15.1/rA:33O1O1CCCC3CCC3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s3;s1s3s7;s3;s8;s4;s4;s6;s2s11s14;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000290964 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:12,13,10,11,8,14,5,7,6,15,9,4,3,2,1/E:(1,2)/CRV:6.3,9.3,10.3,11.3,14.1,15.1/rA:33O1O1CCCC3CCC3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s3;s1s3s7;s3;s8;s4;s4;s6;s2s11s14;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6279.inp" -scrdir="/scratch/" chk=000290964-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 000290964 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000261 0.000077 0.038711 0.009863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.601174e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1052.6028621606 186 432 186 56 56 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 33 33 33 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 0 188.13789999999995 AuxInfo=1/0/N:12,13,10,11,8,14,5,7,6,15,9,4,3,2,1/E:(1,2)/CRV:6.3,9.3,10.3,11.3,14.1,15.1/rA:33O1O1CCCC3CCC3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s3;s1s3s7;s3;s8;s4;s4;s6;s2s11s14;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.563223 0.000000 2.468195 4.274053 0.000000 3.638531 5.784238 3.094663 0.000000 4.161719 4.919911 2.580810 1.574611 0.000000 3.511298 3.657110 1.534576 2.534819 1.512951 0.000000 2.442781 6.171633 2.623638 1.566266 2.565490 2.918365 0.000000 2.837534 3.662899 1.551763 4.511905 3.949983 2.570521 3.979062 0.000000 1.257204 5.219842 1.562688 2.599267 2.959683 2.469218 1.529755 2.584172 0.000000 3.440941 5.464022 1.567836 3.744416 3.082456 2.554321 3.153119 2.516327 2.528447 0.000000 3.404784 2.455456 2.597095 4.908474 4.389245 2.919246 4.669726 1.542723 3.345263 3.900468 0.000000 3.890458 5.447961 3.824075 1.550637 2.562079 3.087350 2.544350 4.928735 3.199142 4.890369 4.854107 0.000000 4.921119 7.186742 4.446754 1.548543 2.543314 3.880053 2.537900 5.944054 3.919134 4.718354 6.438516 2.531816 0.000000 4.309070 2.402238 2.543862 3.547313 2.522216 1.371647 4.115652 2.880541 3.515896 3.678217 2.545588 3.592759 4.885375 0.000000 4.394288 1.268598 3.013459 4.715736 3.897469 2.515848 4.966848 2.534150 3.975284 4.271432 1.526571 4.559885 6.168698 1.481042 0.000000 4.618043 5.672860 2.859418 2.191480 1.108009 2.177198 2.863858 4.293817 3.361142 2.749456 5.028882 3.503232 2.672371 3.296149 4.631197 0.000000 5.108135 4.909440 3.525808 2.197192 1.105360 2.164024 3.517663 4.733666 3.964083 4.069765 4.918126 2.734254 2.824281 2.632586 4.102966 1.782623 0.000000 2.546082 6.856482 3.542721 2.210048 3.527453 3.882593 1.104519 4.722803 2.147342 4.143928 5.279576 2.705700 2.875733 4.957060 5.690646 3.893939 4.361473 0.000000 3.064844 6.887432 2.947434 2.190989 2.895165 3.409494 1.109675 4.366674 2.148586 2.884680 5.329098 3.489356 2.651978 4.737778 5.652238 2.753096 3.897800 1.781562 0.000000 2.483532 4.548934 2.171823 5.022566 4.725333 3.480342 4.164652 1.104416 2.663478 2.882717 2.177293 5.444291 6.418701 3.917778 3.484596 5.010599 5.609108 4.738102 4.491680 0.000000 3.860997 3.784065 2.167808 5.195833 4.356517 2.997828 4.765110 1.107317 3.489654 2.547525 2.168615 5.755492 6.538934 3.190688 2.827397 4.512483 5.069813 5.614026 4.979694 1.785331 0.000000 3.386689 6.085398 2.197377 4.539458 4.106883 3.504548 3.617941 2.685217 2.815591 1.105057 4.209516 5.641459 5.490313 4.556414 4.899375 3.783714 5.132686 4.441792 3.256779 2.626387 2.694360 0.000000 4.397540 5.278030 2.197249 4.420945 3.401087 2.783852 4.113015 2.780792 3.492445 1.104556 4.071526 5.533215 5.347266 3.650279 4.215485 2.968712 4.200673 5.154246 3.857514 3.347838 2.375215 1.789861 0.000000 3.815430 6.216630 2.248475 3.329843 2.818462 2.870890 2.808031 3.509397 2.759087 1.102020 4.793977 4.703833 3.991279 4.158772 5.018172 2.200662 3.819045 3.809838 2.234870 3.847546 3.627718 1.786381 1.786032 0.000000 2.902834 2.989303 2.903624 4.699871 4.530752 3.227927 4.388505 2.183811 3.108391 4.372194 1.108699 4.394537 6.246571 2.968369 2.147973 5.299947 5.072552 4.790626 5.202690 2.485228 3.087037 4.637474 4.771055 5.141844 0.000000 4.195128 2.601813 3.551803 6.010919 5.451970 3.957743 5.710836 2.199944 4.316051 4.678409 1.103654 5.919971 7.539917 3.450212 2.154929 6.042810 5.945253 6.281775 6.330966 2.554746 2.488795 4.833387 4.729394 5.661161 1.779240 0.000000 3.400718 4.576329 3.426156 2.215287 2.832845 2.775428 2.809359 4.244807 2.897724 4.749615 3.934057 1.104564 3.511532 3.023348 3.712778 3.873169 3.081335 3.016126 3.864227 4.760699 5.136237 5.439667 5.361596 4.815653 3.382990 4.958532 0.000000 4.937493 5.523845 4.551383 2.199079 2.805916 3.498530 3.516852 5.626293 4.183524 5.572647 5.411905 1.105761 2.783415 3.740345 4.816578 3.758666 2.519849 3.746322 4.347889 6.273924 6.353204 6.433928 6.063129 5.353967 5.037816 6.452166 1.784975 0.000000 4.067067 6.353630 4.573102 2.196910 3.530848 4.077887 2.790449 5.648299 3.615485 5.598922 5.586011 1.105380 2.772710 4.631944 5.472429 4.353533 3.759734 2.495470 3.726122 5.998177 6.560129 6.224704 6.361807 5.345619 4.965399 6.619499 1.786663 1.788343 0.000000 5.798231 7.278455 5.105193 2.199553 2.803405 4.237936 3.513225 6.558484 4.769817 5.435161 6.898017 2.773435 1.105884 5.024281 6.392530 3.005279 2.634397 3.866988 3.703283 7.157859 7.095683 6.313289 5.909560 4.745386 6.742546 7.995202 3.800490 2.566195 3.109931 0.000000 5.228438 7.665472 4.535376 2.207044 2.783399 4.139756 2.803620 6.084914 4.155839 4.426303 6.807204 3.508929 1.106524 5.286141 6.595000 2.447725 3.196065 3.290138 2.459516 6.528257 6.549734 5.157595 5.007683 3.517892 6.745656 7.886882 4.384096 3.800345 3.800282 1.789424 0.000000 5.066171 7.918022 5.106311 2.200181 3.520128 4.714803 2.777504 6.558710 4.266793 5.437770 7.022223 2.790491 1.105883 5.709761 6.889711 3.707551 3.835105 2.674245 2.932772 6.897998 7.259978 6.074099 6.190497 4.711484 6.679472 8.116532 3.809870 3.149915 2.573315 1.785931 1.789759 0.000000 5.255895 2.629579 3.544568 3.841951 2.752986 2.147042 4.748474 3.972510 4.412277 4.547521 3.517123 3.722711 4.983619 1.097629 2.193339 3.554019 2.395295 5.558448 5.373606 5.014888 4.199987 5.507605 4.426182 4.874283 3.866005 4.329429 3.303497 3.537860 4.800479 4.877114 5.451308 5.852600 0.000000 C13H18O2 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 0 188.13789999999995 AuxInfo=1/0/N:12,13,10,11,8,14,5,7,6,15,9,4,3,2,1/E:(1,2)/CRV:6.3,9.3,10.3,11.3,14.1,15.1/rA:33O1O1CCCC3CCC3CCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s3;s1s3s7;s3;s8;s4;s4;s6;s2s11s14;s5;s5;s7;s7;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9085914 0.4902790 0.4147024 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= 8001 NPrTT= 40272 LenC2= 7608 LenP2D= 26067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.54D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.388881308634 -655.508688850318 -0.119807541684 -655.558148109551 -0.049459259233 -655.036273685884 0.521874423667 -655.721296902671 -0.685023216787 -655.753086177286 -0.031789274615 -655.757601169221 -0.004514991935 -655.757763390328 -0.000162221107 -655.757815262927 -0.000051872600 -655.757817904790 -0.000002641862 -655.758142357977 -0.000324453187 -655.758142680845 -0.000000322868 -655.758142569667 0.000000111178 -655.758142731934 -0.000000162267 -655.758142745382 -0.000000013448 -655.758142746416 -0.000000001035 -655.758142746711 -0.000000000295 -655.758142746745 -0.000000000033 -655.758142746728 0.000000000016 -655.758142747 19 6.524066807580e+02 -3.631461059080e+03 1.270693373415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511292. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 3.04D+02 1.01D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 1.13D+02 2.04D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 2.36D-01 3.17D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 1.02D-04 7.34D-04. 49 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 8.23D-09 6.92D-06. 4 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 5.12D-13 4.95D-08. 2 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 5.91D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 451 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.654 10.526 137.253 6.933 -2.158 116.102 304.520 55.464 256.306 24.973 -14.106 213.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2234S 2018-04-11T20:10:11.000+02:00 -18.77171 -18.74368 -10.00242 -9.97917 -9.94315 -9.94310 -9.94264 -9.91821 -9.91780 -9.91199 -9.91083 -9.90481 -9.90121 -9.89901 -9.89472 -0.96763 -0.93541 -0.80198 -0.75988 -0.71218 -0.69876 -0.66496 -0.63817 -0.63242 -0.61028 -0.56969 -0.53525 -0.51644 -0.48592 -0.45266 -0.44271 -0.42714 -0.42215 -0.41816 -0.40995 -0.40209 -0.38001 -0.37814 -0.36747 -0.36518 -0.36160 -0.35466 -0.34863 -0.34189 -0.34092 -0.33639 -0.32503 -0.31464 -0.31167 -0.30328 -0.29633 -0.29154 -0.28571 -0.24288 -0.20800 -0.18997 -0.09737 -0.07323 0.01233 0.04926 0.06980 0.08185 0.09425 0.09918 0.10458 0.11159 0.11409 0.11797 0.12192 0.12526 0.13196 0.13544 0.13939 0.14266 0.15346 0.15644 0.16226 0.16301 0.18095 0.18668 0.18716 0.19557 0.20000 0.20116 0.21375 0.21557 0.22235 0.22891 0.23515 0.24980 0.25197 0.27011 0.27834 0.28725 0.28741 0.29798 0.31537 0.32632 0.32944 0.33482 0.33726 0.35036 0.35972 0.36463 0.36885 0.37229 0.38304 0.39224 0.40019 0.42036 0.42953 0.43584 0.45534 0.46486 0.47407 0.48849 0.49923 0.50782 0.51694 0.52470 0.53314 0.54047 0.54868 0.56254 0.57290 0.60086 0.60571 0.65894 0.66840 0.68252 0.70291 0.73773 0.76426 0.78546 0.81565 0.82165 0.83927 0.86295 0.87921 0.89725 0.90394 0.92299 0.93914 0.95391 0.97482 0.98044 1.01072 1.02405 1.05590 1.05881 1.06795 1.07863 1.09024 1.11850 1.12660 1.14195 1.15753 1.16728 1.17258 1.18398 1.19374 1.26394 1.27928 1.30962 1.32779 1.35397 1.37753 1.42885 1.48208 1.67795 1.71477 22.36388 22.46972 22.54443 22.55319 22.58553 22.61236 22.63466 22.64992 22.65554 22.66241 22.66973 22.71751 22.73871 41.53415 41.56425 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 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 -0.177908 -0.226684 0.141330 0.321376 -0.686004 0.529142 -0.581848 -0.492500 0.120171 -0.767405 -0.547752 -0.714993 -0.729245 -0.560803 0.180265 0.224899 0.239757 0.251952 0.229982 0.244242 0.218847 0.240369 0.239602 0.223871 0.252605 0.243214 0.237826 0.213635 0.217172 0.222262 0.210545 0.222651 0.259428 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 -0.177908 -0.226684 0.141330 0.321376 -0.221348 0.529142 -0.099914 -0.029410 0.120171 -0.063563 -0.051933 -0.046360 -0.073788 -0.301375 0.180265 0.00000 1.97881465e+00 4.59701381e-01 1.01976496e+00 1.71654275e+02 1.05255923e+01 1.37253022e+02 6.93293771e+00 -2.15784693e+00 1.16102002e+02 -14.2932 -11.3630 -0.0007 -0.0004 0.0008 8.7234 50.0340 62.1487 90.7506 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.9198 62.1346 90.7463 141.8175 183.3201 198.2425 203.0263 224.5153 233.6553 247.7135 270.4946 312.7242 323.1999 350.2208 369.2404 388.0516 392.7349 425.8359 449.6967 485.6085 492.8182 536.9923 600.5706 603.8753 613.1179 661.9407 693.6674 749.7482 780.9047 831.6490 874.6322 885.4689 895.8849 915.4719 925.1418 935.8926 939.8924 969.0727 990.9644 1011.5172 1031.2543 1053.8069 1073.4135 1106.0775 1115.0954 1137.2798 1160.8723 1172.8010 1182.8608 1217.0836 1232.4478 1245.0417 1273.3405 1275.5744 1286.4199 1306.6922 1322.7411 1338.6576 1350.7600 1379.6685 1385.0572 1398.5521 1439.7836 1447.7370 1451.0839 1458.6806 1462.1363 1469.3678 1478.2492 1480.1178 1483.6013 1488.7454 1588.7520 1609.8682 1635.9779 2968.8908 2974.7141 2978.0461 2983.1888 2986.8829 2989.2313 2996.3593 3048.5701 3060.5064 3063.0166 3066.8369 3069.0367 3072.8256 3076.2082 3078.5969 3083.8270 3100.6510 3122.7951 5.4883 4.5897 4.0832 3.1783 2.0061 2.1495 1.1173 1.7331 2.8970 1.1584 2.0522 2.5247 2.6090 2.4866 4.5567 2.6174 2.4998 2.6578 3.1286 3.3065 2.9718 3.4966 3.0868 4.4884 3.9327 3.6895 3.8604 2.1791 3.1391 2.6769 1.6471 2.3713 1.7957 1.8865 1.7576 1.4575 1.9555 1.6933 1.6711 1.4033 2.5077 2.1084 2.3198 1.8753 1.7208 2.4168 1.8018 1.6390 2.0439 1.9627 1.8032 2.1734 1.6246 2.1351 1.8397 1.7830 1.3471 2.2821 1.4317 1.1987 1.2221 1.2027 1.0807 1.0784 1.0879 1.0780 1.0493 1.0579 1.0641 1.0553 1.0548 1.0624 10.0047 8.8800 8.9549 1.0358 1.0581 1.0436 1.0551 1.0653 1.0400 1.0600 1.1002 1.0974 1.0984 1.0992 1.0997 1.0975 1.0988 1.0992 1.1005 1.0985 1.0914 0.0081 0.0104 0.0198 0.0377 0.0397 0.0498 0.0271 0.0515 0.0932 0.0419 0.0885 0.1455 0.1606 0.1797 0.3660 0.2322 0.2272 0.2840 0.3728 0.4594 0.4252 0.5941 0.6560 0.9644 0.8710 0.9525 1.0944 0.7217 1.1278 1.0908 0.7424 1.0954 0.8492 0.9315 0.8863 0.7522 1.0178 0.9369 0.9669 0.8460 1.5713 1.3795 1.5748 1.3517 1.2607 1.8417 1.4306 1.3283 1.6849 1.7129 1.6137 1.9850 1.5520 2.0468 1.7937 1.7937 1.3887 2.4095 1.5391 1.3444 1.3813 1.3860 1.3200 1.3318 1.3496 1.3514 1.3217 1.3457 1.3701 1.3621 1.3679 1.3873 14.8787 13.5595 14.1210 5.3790 5.5163 5.4529 5.5321 5.5995 5.4753 5.6073 6.0244 6.0561 6.0714 6.0914 6.1029 6.1057 6.1261 6.1383 6.1663 6.2223 6.2709 3.1322 0.3477 1.5915 4.0291 0.7926 1.7321 0.4551 0.5817 0.3343 0.0571 0.2021 5.5174 0.7971 0.3601 3.9839 4.8322 0.3946 1.1522 1.9258 3.7954 2.5351 4.8592 2.8957 9.6532 7.3688 0.5595 0.6745 12.5395 6.2530 3.1498 8.4375 1.2484 6.5238 8.6089 2.0353 2.2627 3.3724 10.3782 7.6639 1.6201 2.9999 7.9402 28.0259 2.0888 2.5422 6.3040 16.2018 14.1703 48.6261 19.9589 44.5347 18.7823 7.2926 28.0017 4.5416 27.7722 5.0689 21.0206 2.2795 17.1816 10.9346 15.6134 16.6901 18.0696 19.2580 6.3378 3.9969 7.0869 18.7538 10.9088 14.6393 3.7794 144.0420 189.0673 132.4807 29.7208 21.1641 18.6470 16.2444 9.7756 19.7935 46.2527 12.9623 5.0235 10.6949 44.0357 5.5396 20.3495 52.7569 39.1729 16.6265 30.2833 7.9629 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 0.18 0.22 0.09 -0.09 -0.01 0.27 -0.02 -0.03 -0.08 0.01 0.00 -0.02 0.00 -0.01 -0.04 0.00 -0.02 -0.04 0.06 0.03 0.08 0.00 -0.05 -0.20 0.08 0.07 0.03 -0.14 -0.03 -0.03 0.02 -0.14 -0.11 -0.03 0.09 -0.07 0.00 -0.09 -0.04 -0.02 -0.03 0.05 -0.04 -0.05 0.08 -0.01 -0.01 -0.03 0.00 -0.01 -0.04 0.12 0.09 0.13 0.03 -0.04 0.15 0.05 -0.11 -0.32 -0.05 0.08 -0.25 -0.16 -0.03 -0.03 -0.21 -0.06 -0.09 -0.16 -0.01 0.05 0.07 -0.28 -0.09 0.03 -0.12 -0.19 -0.03 0.16 -0.06 -0.08 0.07 -0.14 -0.03 0.11 -0.06 -0.05 -0.11 -0.11 0.02 -0.16 0.00 0.01 -0.07 -0.03 -0.01 -0.01 0.12 -0.03 -0.16 -0.09 -0.16 0.12 0.17 0.00 -0.04 -0.02 0.07 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