Gaussian 09 GINC-KIMIK2071 CBGUSER 000281960 EM64L-G09RevD.01 25-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 192.12659999999994 0 1 AuxInfo=1/0/N:15,12,13,11,8,9,14,6,10,7,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,13.1,14.1/rA:33OO1O1CCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6s7;s4;s2s6s9;s4;s5;s5;s1s3;s14;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12268.inp" -scrdir="/scratch/" chk=000281960.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281960 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 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 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 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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 15 15 15 7 14 10 14 5 7 9 11 6 12 13 8 10 16 8 17 18 19 10 20 21 22 23 24 25 26 27 28 29 30 15 31 32 33 1.4616 1.3779 1.201 1.2082 1.5916 1.5707 1.5553 1.5061 1.5738 1.5274 1.5286 1.5491 1.542 1.0942 1.5489 1.1048 1.1059 1.1004 1.5265 1.1 1.1056 1.098 1.0958 1.1003 1.0939 1.097 1.0971 1.097 1.0949 1.0967 1.4885 1.1018 1.1022 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 7 7 9 4 4 4 6 6 12 5 5 5 8 8 10 1 1 1 4 4 8 6 6 6 7 7 18 4 4 4 10 10 20 2 2 6 4 4 4 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 1 1 3 14 14 14 31 31 32 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 7 9 11 9 11 11 6 12 13 12 13 13 8 10 16 10 16 16 4 8 17 8 17 17 7 18 19 18 19 19 10 20 21 20 21 21 6 9 9 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 15 15 31 32 33 32 33 33 118.7119 100.4312 102.1393 116.9158 106.1476 114.2234 115.1632 93.0964 114.4405 114.052 113.75 112.9188 108.1646 103.3431 100.9907 116.2165 104.796 114.9564 114.7753 111.074 104.6511 108.3835 104.3216 113.1529 114.9324 103.3964 112.2796 111.6301 111.1933 112.1342 106.3453 102.8515 112.8977 112.0618 112.1743 111.0405 105.9706 126.8757 127.1223 106.0019 111.7903 111.9733 111.4687 107.3793 106.2606 107.6695 113.8362 110.8707 110.9609 106.6911 106.8648 107.2818 111.034 113.7883 110.9386 106.534 107.399 106.81 122.0669 108.7551 129.1778 110.6971 112.5555 110.8126 107.6996 107.0258 107.8239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 14 14 14 7 7 7 7 7 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 9 9 9 4 4 4 12 12 12 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 12 12 12 5 5 5 10 10 10 16 16 16 5 5 8 8 16 16 1 1 1 4 4 4 17 17 17 4 4 20 20 21 21 1 1 1 3 3 3 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 14 14 7 7 7 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 4 8 17 3 15 6 12 13 6 12 13 6 12 13 1 8 17 1 8 17 1 8 17 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 8 10 16 8 10 16 8 10 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 18 19 7 18 19 7 18 19 2 9 2 9 2 9 6 18 19 6 18 19 6 18 19 2 6 2 6 2 6 31 32 33 31 32 33 -92.5105 155.4809 32.3858 0.3545 -179.5042 54.9203 -62.9596 171.7423 -54.2789 -172.1589 62.543 179.0685 61.1886 -64.1095 -149.728 -37.5098 88.1063 -43.7118 68.5063 -165.8776 84.2884 -163.4935 -37.8774 34.2819 -86.8223 153.6098 -70.4965 168.3993 48.8314 162.062 40.9578 -78.6101 -52.4678 68.075 -171.2355 64.3441 -175.1131 -54.4236 -172.4056 -51.8628 68.8267 -54.2759 53.9902 178.8433 64.1807 172.4469 -62.7 -172.052 -63.7858 61.0673 50.9135 171.2112 -69.6765 -54.4414 65.8564 -175.0314 179.2497 -60.4526 58.6597 -174.1783 -53.9981 66.4704 -69.5276 50.6526 171.1212 57.2651 177.4453 -62.0862 33.0416 152.988 -87.6954 -72.3437 47.6027 166.9194 160.715 -79.3386 39.9781 143.8807 -36.0115 -108.9944 71.1134 18.0583 -161.834 119.9367 -0.7503 -119.6691 3.1724 -117.5147 123.5666 -121.312 118.0009 -0.9178 -179.03 0.8619 -57.433 122.4589 60.9344 -119.1737 120.3187 -0.2681 -121.0961 -59.5269 179.8864 59.0583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7610 LenP2D= 25972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.28D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00336 0.00369 0.00435 0.00629 0.00747 0.00880 0.01622 0.02005 0.02368 0.02790 0.03232 0.03797 0.04013 0.04190 0.04411 0.04566 0.04815 0.05110 0.05241 0.05301 0.05340 0.05511 0.05629 0.05666 0.05691 0.05739 0.05789 0.06167 0.06510 0.06685 0.07353 0.07664 0.07721 0.07926 0.08209 0.08791 0.09424 0.10127 0.11625 0.11798 0.13958 0.15540 0.15829 0.15917 0.16000 0.16000 0.16003 0.16013 0.16018 0.16056 0.16084 0.16471 0.16500 0.17712 0.20517 0.21296 0.22641 0.24634 0.24986 0.25105 0.25962 0.26280 0.27573 0.27877 0.28193 0.29061 0.29966 0.30396 0.32163 0.33057 0.33147 0.33309 0.33466 0.33481 0.33534 0.33630 0.33691 0.33736 0.33887 0.33964 0.34017 0.34030 0.34051 0.34150 0.34301 0.34350 0.34677 0.35470 0.37088 0.48385 0.86646 1.02579 RFO step: Lambda=-1.39234595D-07. 1 2 0.00113602 0.00000063 0.00000052 0.00000021 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 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.82099 2.65338 2.36788 2.36567 3.01915 2.95760 2.94922 2.89145 2.97463 2.92469 2.92474 2.96810 2.89998 2.07878 2.94434 2.08454 2.08491 2.08442 2.91388 2.08821 2.08574 2.08845 2.08930 2.08924 2.08344 2.08971 2.09008 2.09003 2.08570 2.09001 2.86036 2.08604 2.07718 2.08611 2.05393 1.74500 1.77873 2.05229 1.85836 1.99540 2.00204 1.63474 2.00022 1.98656 1.98809 1.97237 1.87758 1.79239 1.77155 2.05443 1.82173 2.00255 1.98942 1.94707 1.91259 1.86342 1.82329 1.93785 1.98134 1.80253 1.96230 1.93254 1.93634 1.95112 1.87992 1.80034 1.95860 1.97232 1.92694 1.93234 1.87380 2.22531 2.21267 1.84507 1.94952 1.93881 1.93488 1.89054 1.87127 1.87577 1.99016 1.91828 1.92624 1.87462 1.87761 1.87251 1.91678 1.98203 1.93221 1.86950 1.87521 1.88407 2.15755 1.93136 2.19426 1.90711 1.94584 1.90832 1.91492 1.86950 1.91654 -1.91949 2.35321 0.20054 0.00210 -3.13454 0.97838 -1.08851 3.02314 -0.93025 -2.99715 1.11450 -3.13489 1.08140 -1.09014 -2.74235 -0.67758 1.46459 -0.89750 1.16727 -2.97375 1.33201 -2.88641 -0.74424 0.58044 -1.49355 2.66774 -1.24007 2.96912 0.84723 2.81753 0.74354 -1.37835 -1.05699 1.05599 3.14039 0.98153 3.09451 -1.10428 3.13548 -1.03473 1.04967 -0.94033 0.94102 3.12499 1.13654 3.01790 -1.08133 -2.99690 -1.11554 1.06842 0.95214 3.05792 -1.16342 -0.90234 1.20344 -3.01790 -3.10288 -0.99709 1.06476 -3.05032 -0.95769 1.16496 -1.21301 0.87962 3.00227 0.99680 3.08943 -1.07110 0.55350 2.64185 -1.53756 -1.28941 0.79894 2.90272 2.80407 -1.39076 0.71301 2.52884 -0.62994 -1.89590 1.22850 0.30208 -2.85670 2.17232 0.06621 -2.03261 0.08418 -2.02194 2.16243 -2.02939 2.14768 0.04886 -3.13446 0.02416 -1.03860 2.12002 1.03405 -2.09051 2.12065 0.00099 -2.12153 -1.01587 -3.13553 1.02514 -0.00008 0.00001 -0.00001 -0.00010 -0.00007 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00006 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00005 -0.00002 -0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00005 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00008 0.00004 0.00000 0.00005 0.00000 -0.00001 0.00001 -0.00006 0.00004 -0.00004 0.00002 0.00003 -0.00006 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 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-0.00007 -0.00004 -0.00005 -0.00007 -0.00007 -0.00009 -0.00007 -0.00005 -0.00002 -0.00015 -0.00027 0.00006 -0.00002 0.00032 -0.00005 -0.00003 -0.00002 -0.00007 0.00011 0.00004 -0.00001 -0.00004 0.00014 -0.00014 -0.00001 0.00006 0.00023 -0.00029 0.00009 0.00017 -0.00002 -0.00003 -0.00019 -0.00001 -0.00006 0.00012 0.00011 0.00013 -0.00028 -0.00003 -0.00001 0.00028 -0.00006 -0.00005 -0.00016 0.00000 -0.00002 0.00001 0.00001 0.00006 -0.00010 -0.00006 0.00007 0.00003 0.00000 0.00008 -0.00011 -0.00003 0.00003 0.00001 0.00002 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00021 0.00000 0.00021 -0.00006 -0.00009 -0.00008 0.00021 0.00003 0.00000 0.00031 0.00020 0.00012 0.00006 -0.00024 0.00029 0.00028 0.00031 0.00002 0.00001 0.00003 0.00002 0.00001 0.00004 -0.00103 -0.00080 -0.00094 -0.00099 -0.00075 -0.00090 -0.00080 -0.00056 -0.00071 -0.00018 -0.00025 -0.00041 0.00000 -0.00007 -0.00023 -0.00018 -0.00025 -0.00041 -0.00084 -0.00077 -0.00088 -0.00126 -0.00120 -0.00130 -0.00088 -0.00081 -0.00092 0.00008 0.00015 -0.00034 0.00000 0.00007 -0.00042 -0.00003 0.00004 -0.00044 0.00019 0.00020 0.00014 0.00023 0.00024 0.00018 0.00024 0.00025 0.00019 0.00095 0.00094 0.00095 0.00098 0.00098 0.00099 0.00100 0.00099 0.00100 -0.00068 -0.00050 -0.00038 -0.00060 -0.00042 -0.00029 -0.00043 -0.00025 -0.00013 -0.00031 -0.00027 -0.00018 -0.00014 -0.00002 0.00002 0.00104 0.00086 0.00100 0.00086 0.00069 0.00082 0.00112 0.00095 0.00108 0.00039 0.00034 0.00068 0.00064 0.00055 0.00051 0.00184 0.00168 0.00179 0.00153 0.00137 0.00148 2.82069 2.65366 2.36788 2.36561 3.01890 2.95763 2.94919 2.89141 2.97481 2.92469 2.92476 2.96772 2.89989 2.07873 2.94446 2.08447 2.08489 2.08442 2.91381 2.08816 2.08573 2.08838 2.08922 2.08919 2.08337 2.08964 2.09004 2.08997 2.08563 2.08995 2.86028 2.08598 2.07714 2.08610 2.05378 1.74473 1.77878 2.05227 1.85868 1.99536 2.00201 1.63472 2.00015 1.98667 1.98813 1.97236 1.87753 1.79253 1.77141 2.05442 1.82179 2.00278 1.98913 1.94717 1.91276 1.86339 1.82326 1.93767 1.98132 1.80248 1.96242 1.93265 1.93647 1.95085 1.87989 1.80033 1.95888 1.97226 1.92690 1.93218 1.87380 2.22528 2.21268 1.84509 1.94959 1.93870 1.93482 1.89061 1.87130 1.87577 1.99023 1.91817 1.92620 1.87464 1.87762 1.87253 1.91674 1.98206 1.93222 1.86950 1.87521 1.88405 2.15734 1.93137 2.19447 1.90705 1.94575 1.90824 1.91513 1.86952 1.91654 -1.91917 2.35340 0.20066 0.00217 -3.13478 0.97868 -1.08823 3.02344 -0.93023 -2.99714 1.11453 -3.13487 1.08141 -1.09010 -2.74338 -0.67838 1.46365 -0.89848 1.16652 -2.97464 1.33121 -2.88697 -0.74494 0.58026 -1.49380 2.66733 -1.24007 2.96905 0.84700 2.81736 0.74329 -1.37876 -1.05783 1.05521 3.13952 0.98027 3.09331 -1.10557 3.13460 -1.03555 1.04876 -0.94025 0.94117 3.12465 1.13654 3.01797 -1.08174 -2.99692 -1.11550 1.06798 0.95233 3.05812 -1.16327 -0.90211 1.20368 -3.01771 -3.10263 -0.99684 1.06495 -3.04937 -0.95675 1.16592 -1.21203 0.88060 3.00326 0.99780 3.09042 -1.07010 0.55282 2.64135 -1.53794 -1.29000 0.79853 2.90243 2.80364 -1.39102 0.71289 2.52853 -0.63021 -1.89608 1.22836 0.30206 -2.85668 2.17336 0.06707 -2.03161 0.08504 -2.02125 2.16325 -2.02827 2.14863 0.04994 -3.13408 0.02450 -1.03792 2.12066 1.03460 -2.09000 2.12249 0.00267 -2.11974 -1.01434 -3.13416 1.02662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000018 0.006702 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.609427e-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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 15 15 15 7 14 10 14 5 7 9 11 6 12 13 8 10 16 8 17 18 19 10 20 21 22 23 24 25 26 27 28 29 30 15 31 32 33 1.4928 1.4041 1.253 1.2519 1.5977 1.5651 1.5607 1.5301 1.5741 1.5477 1.5477 1.5706 1.5346 1.1 1.5581 1.1031 1.1033 1.103 1.542 1.105 1.1037 1.1052 1.1056 1.1056 1.1025 1.1058 1.106 1.106 1.1037 1.106 1.5136 1.1039 1.0992 1.1039 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 5 5 5 7 7 9 4 4 4 6 6 12 5 5 5 8 8 10 1 1 1 4 4 8 6 6 6 7 7 18 4 4 4 10 10 20 2 2 6 4 4 4 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 1 1 3 14 14 14 31 31 32 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 7 9 11 9 11 11 6 12 13 12 13 13 8 10 16 10 16 16 4 8 17 8 17 17 7 18 19 18 19 19 10 20 21 20 21 21 6 9 9 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 15 15 31 32 33 32 33 33 117.6813 99.9813 101.9135 117.5878 106.4764 114.3282 114.7084 93.6638 114.6043 113.8216 113.9093 113.0083 107.5771 102.6962 101.5024 117.7104 104.3773 114.7375 113.9853 111.5591 109.5833 106.7658 104.4669 111.0308 113.5222 103.2775 112.4314 110.7266 110.9442 111.7912 107.7112 103.1521 112.2197 113.0056 110.4056 110.7149 107.3609 127.5007 126.7764 105.7148 111.6995 111.0854 110.8606 108.3198 107.2161 107.4737 114.0276 109.9091 110.3653 107.4076 107.5791 107.2866 109.8232 113.562 110.7072 107.1144 107.4415 107.949 123.6185 110.659 125.7218 109.2694 111.4886 109.3384 109.7167 107.1143 109.8098 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 14 14 14 7 7 7 7 7 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 7 7 7 11 11 11 5 5 5 7 7 7 9 9 9 4 4 4 12 12 12 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 6 6 6 12 12 12 5 5 5 10 10 10 16 16 16 5 5 8 8 16 16 1 1 1 4 4 4 17 17 17 4 4 20 20 21 21 1 1 1 3 3 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 14 14 14 14 14 7 7 7 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 4 8 17 3 15 6 12 13 6 12 13 6 12 13 1 8 17 1 8 17 1 8 17 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 8 10 16 8 10 16 8 10 16 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 18 19 7 18 19 7 18 19 2 9 2 9 2 9 6 18 19 6 18 19 6 18 19 2 6 2 6 2 6 31 32 33 31 32 -109.9785 134.8289 11.4898 0.1205 -179.596 56.0572 -62.3671 173.2129 -53.2995 -171.7239 63.8561 -179.616 61.9596 -62.4603 -157.1249 -38.8223 83.9148 -51.4228 66.8797 -170.3831 76.3186 -165.3789 -42.6417 33.2568 -85.5742 152.8505 -71.0508 170.1181 48.5428 161.4328 42.6017 -78.9736 -60.5611 60.5036 179.9312 56.2375 177.3021 -63.2703 179.6495 -59.2858 60.1418 -53.8771 53.9167 179.0485 65.119 172.9128 -61.9554 -171.7095 -63.9158 61.2161 54.5534 175.206 -66.6588 -51.7004 68.9521 -172.9126 -177.7817 -57.1292 61.0061 -174.7707 -54.8716 66.7474 -69.5005 50.3986 172.0177 57.1122 177.0113 -61.3697 31.7133 151.3668 -88.0955 -73.8775 45.7761 166.3137 160.6615 -79.6849 40.8527 144.892 -36.093 -108.6269 70.3881 17.3081 -163.6769 124.4649 3.7935 -116.4601 4.823 -115.8484 123.898 -116.2754 123.0532 2.7996 -179.5915 1.3841 -59.5073 121.4683 59.2469 -119.7775 121.5041 0.0565 -121.5548 -58.2052 -179.6528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 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1.781297 0.000000 5.888899 4.185686 7.103240 3.583619 2.186231 2.927042 4.600347 4.317174 3.918505 3.499213 4.294018 2.702803 1.105996 6.979467 8.222423 2.890798 4.995710 5.154106 4.631209 3.872471 5.014653 4.556481 4.033376 5.319445 3.729887 2.436798 3.053358 0.000000 5.190881 3.196236 6.691942 2.897748 2.231423 2.834731 4.224716 4.205676 2.646348 2.570357 3.577623 3.494996 1.103705 6.342278 7.383434 3.228246 4.891473 4.838304 4.902871 2.267668 3.715085 4.241647 3.167388 4.402265 4.407002 3.727396 3.785493 1.777595 0.000000 5.473820 4.766220 6.369672 2.947867 2.197527 3.558293 4.302212 4.639302 3.523638 3.847387 3.026316 2.752090 1.105987 6.355470 7.592029 4.021081 4.583781 5.534569 5.105035 3.251578 4.570577 3.287871 2.487695 4.054675 3.791048 3.062435 2.533813 1.783173 1.787100 0.000000 3.142514 7.200002 2.794423 5.562261 6.842347 6.592748 4.449507 5.275111 5.814047 6.505798 5.784315 7.236911 8.166175 2.147670 1.103887 7.481462 4.472476 4.935582 5.653534 6.658377 5.044682 5.961739 6.781764 5.113980 6.597747 8.193015 7.558302 9.004728 8.291499 8.464116 0.000000 2.429164 5.816769 3.341502 4.730814 6.095336 5.727859 3.921944 4.675410 4.545717 5.274281 5.114183 6.853474 7.250888 2.172161 1.099198 6.655922 4.370341 4.209870 5.364763 5.311998 3.604251 5.614042 5.975080 4.419552 6.440741 7.795085 7.247561 8.137935 7.164073 7.629335 1.801534 0.000000 3.143577 7.073770 2.798521 5.111967 6.610818 6.647610 4.454421 5.618750 5.278759 6.329235 4.965425 7.165171 7.723450 2.148583 1.103924 7.667389 4.562148 5.450709 6.213532 5.894817 4.462251 5.266309 5.823058 4.061321 6.740889 8.212732 7.300749 8.692200 7.753023 7.856506 1.776074 1.802594 0.000000 0.9643744 0.4466060 0.3850441 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= 183 183 184 184 184 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 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= 7575 LenP2D= 25753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.35D-03 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -692.455217391773 -692.591154667548 -0.135937275775 -692.697673844702 -0.106519177154 -691.984552721148 0.713121123555 -692.778048800833 -0.793496079685 -692.839989533056 -0.061940732224 -692.848983696360 -0.008994163304 -692.849249268141 -0.000265571781 -692.849282091956 -0.000032823816 -692.849290531813 -0.000008439857 -692.849246016477 0.000044515336 -692.849246724492 -0.000000708015 -692.849246646846 0.000000077646 -692.849246759696 -0.000000112850 -692.849246773176 -0.000000013480 -692.849246773668 -0.000000000491 -692.849246773764 -0.000000000096 -692.849246773784 -0.000000000020 -692.849246773775 0.000000000009 -692.849246774 19 6.902677420475e+02 -3.835848788228e+03 1.343125954908e+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= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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. -1.29577110e-01 6.30354974e-01 1.79971680e-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 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 -0.001046613 -0.014879738 0.002696864 0.018341877 -0.079275726 -0.004686676 -0.007899696 0.068210847 -0.008452800 0.002396642 -0.000710560 0.005919684 -0.006868776 -0.008411104 0.001130605 0.005406189 0.003542564 -0.003110200 0.006160819 -0.004867509 0.002671737 -0.000281440 -0.000037205 0.008876608 -0.009099397 0.005296665 -0.004263291 -0.011182146 0.067399768 0.009887506 -0.003949349 0.007871274 -0.006973033 -0.001572167 0.003948665 0.003318891 0.003285157 -0.000799491 -0.004285997 0.000971756 -0.050208363 0.005269721 -0.015997547 -0.012318345 -0.006100919 0.002382715 -0.003838248 0.001897002 0.002220670 0.000019890 -0.001666749 -0.000044502 0.002085746 -0.001725763 0.001707394 0.001946121 0.001660141 0.003949665 0.000416545 -0.000840198 0.001589200 -0.001384685 0.001221953 -0.000548910 0.004306792 0.002833173 0.005130578 -0.001044097 -0.004377693 -0.001096679 0.000037730 -0.001694014 -0.005441583 0.000568465 0.003207614 0.005169354 -0.001166312 0.002763140 0.001597118 0.004581470 -0.003360662 0.003679473 0.000226689 0.004708401 -0.000236696 -0.005217355 -0.003115790 0.000915510 0.005804676 -0.002675992 -0.001456129 0.002616025 0.000133300 0.002412825 0.002693214 0.000972593 -0.000595313 0.002585591 -0.001839156 0.079275726 0.014390012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -692.862542663200 -692.862558469142 -0.000015805942 -692.862558515468 -0.000000046326 -692.862558563138 -0.000000047670 -692.862558576775 -0.000000013637 -692.862558579536 -0.000000002761 -692.862558579623 -0.000000000087 -692.862558579671 -0.000000000048 -692.862558580 8 6.894680605439e+02 -3.795482826008e+03 1.323411536736e+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= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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. (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 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 -18.810245 -18.764782 -18.755906 -10.036489 -9.987158 -9.963106 -9.930393 -9.927717 -9.914982 -9.913863 -9.913049 -9.902292 -9.894579 -9.892698 -9.891656 -1.009924 -0.951099 -0.935416 -0.816445 -0.711902 -0.699151 -0.691246 -0.669865 -0.622490 -0.620305 -0.580130 -0.552271 -0.502981 -0.482810 -0.481075 -0.449608 -0.439032 -0.427551 -0.418206 -0.407208 -0.402679 -0.395054 -0.374910 -0.368567 -0.364938 -0.363492 -0.358291 -0.352679 -0.345781 -0.342658 -0.337351 -0.331967 -0.321063 -0.315380 -0.305229 -0.301755 -0.296911 -0.281024 -0.271056 -0.250969 -0.233468 -0.194233 -0.063140 -0.050597 0.044960 0.058264 0.078300 0.086928 0.092281 0.101649 0.102964 0.111043 0.117736 0.119526 0.124057 0.125874 0.128425 0.136554 0.142673 0.146411 0.148492 0.159392 0.164393 0.166148 0.168733 0.178373 0.188238 0.190570 0.195717 0.207673 0.212502 0.215060 0.224876 0.230993 0.244905 0.249625 0.250632 0.270114 0.271839 0.279249 0.283373 0.296660 0.297873 0.317565 0.328828 0.335039 0.349020 0.357826 0.364708 0.375019 0.385587 0.388657 0.404741 0.412669 0.421476 0.428055 0.440672 0.454882 0.468594 0.472791 0.485974 0.496641 0.505486 0.515792 0.526685 0.536067 0.547165 0.564439 0.591866 0.608243 0.620321 0.631740 0.643615 0.666409 0.716978 0.738274 0.747423 0.794721 0.818687 0.833045 0.858255 0.869859 0.879607 0.890195 0.903906 0.916975 0.932778 0.954026 0.991098 1.003004 1.010690 1.045342 1.055947 1.066755 1.077714 1.100540 1.113475 1.113947 1.144242 1.154685 1.161460 1.172914 1.187156 1.218235 1.227287 1.233617 1.260954 1.286378 1.301870 1.331424 1.385380 1.448090 1.491398 1.651855 1.715151 1.785314 22.363057 22.416222 22.537363 22.585620 22.598596 22.612374 22.632976 22.653140 22.662595 22.673965 22.679139 22.697657 41.517901 41.528121 41.555303 29.115490 29.117192 29.116714 15.958313 15.955562 15.958454 15.959926 15.958521 15.955882 15.956563 15.954961 15.954454 15.955960 15.955918 15.955809 2.482817 2.651776 2.797287 1.365545 1.495431 1.391181 1.452437 1.485765 1.413329 1.495841 1.363003 1.732000 1.673542 1.227273 1.285181 1.314452 1.503293 1.258001 1.196364 1.486358 1.469613 1.315791 1.438201 1.516559 1.193335 1.253136 1.193635 1.286995 1.278663 1.351686 1.185182 1.353273 1.766799 1.519467 1.617070 1.602921 1.468802 1.728558 1.544094 2.071750 2.413982 2.263921 2.047744 2.260802 2.133618 1.126171 1.112135 1.266908 1.310128 1.195908 1.392507 1.174340 1.276014 1.225236 1.276046 1.233792 1.340775 1.227972 1.189791 0.993593 1.279285 1.094554 1.151564 1.090610 1.152698 1.438342 1.350238 1.388934 1.428993 1.305409 1.424903 1.578530 1.693389 1.477909 1.564840 1.397285 1.228603 1.675514 1.765667 1.653944 1.532941 1.662196 1.588062 1.905835 1.705384 1.827638 2.030345 2.177764 1.906603 2.418685 2.002967 2.308053 2.102661 2.349937 2.008034 2.250643 1.902696 2.454494 2.063219 2.308833 2.306401 2.474192 1.948231 2.394502 2.046777 1.926361 2.549342 1.853524 1.905828 2.004076 2.050247 2.512774 1.995954 2.155451 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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 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 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 1.13242 0.85924 0.95085 0.90819 1.00481 1.19116 1.21513 0.19819 0.38612 0.44697 1.13254 0.85913 0.97995 0.84877 1.00141 1.06049 1.30636 0.34088 0.21880 0.42540 1.13254 0.85917 0.97574 0.85878 1.27596 1.04902 1.05178 0.44150 0.22472 0.37876 1.17440 0.81392 0.71915 0.53714 0.83903 0.86517 0.85751 -0.03986 -0.04585 -0.03824 1.17443 0.81397 0.71921 0.51707 0.85387 0.84630 0.84571 -0.05538 -0.03254 0.00703 1.17434 0.81397 0.72349 0.62412 0.86578 0.86678 0.88852 0.15922 0.02666 0.16794 1.17447 0.81392 0.73883 0.60991 0.75806 0.91332 0.86237 0.00171 0.17733 0.07749 1.17428 0.81417 0.72156 0.64637 0.85252 0.91159 0.89787 0.09989 0.21773 0.19999 1.17424 0.81408 0.72053 0.66734 0.92856 0.86281 0.89567 0.26626 0.10897 0.18242 1.17472 0.81370 0.79376 0.36313 0.67764 0.85463 0.89110 0.16066 0.05280 0.11853 1.17420 0.81426 0.72132 0.73678 0.92446 0.89826 0.90227 0.22930 0.19378 0.20986 1.17423 0.81425 0.72157 0.72554 0.92587 0.88548 0.90291 0.24603 0.17131 0.20424 1.17423 0.81424 0.72109 0.72987 0.87479 0.92612 0.91286 0.16054 0.23815 0.21481 1.17470 0.81402 0.81442 0.22618 0.82757 0.85094 0.74086 0.06605 0.05245 0.14094 1.17417 0.81434 0.72787 0.71348 0.89671 0.92529 0.92453 0.18057 0.20059 0.20645 0.51464 0.20630 0.51313 0.19183 0.51023 0.23193 0.51430 0.22869 0.50778 0.23210 0.50503 0.22339 0.51019 0.26311 0.51050 0.27253 0.50937 0.26392 0.51544 0.24923 0.50999 0.26989 0.50976 0.26734 0.50931 0.27121 0.51344 0.24609 0.51034 0.27297 0.50266 0.24719 0.50667 0.23955 0.50287 0.24980 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 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 -0.293083 -0.173718 -0.247966 0.317634 0.310329 -0.310803 -0.127413 -0.535974 -0.620870 0.099322 -0.804498 -0.771429 -0.766700 0.291860 -0.763990 0.279067 0.295036 0.257846 0.257015 0.260122 0.271585 0.226705 0.216968 0.226714 0.235330 0.220116 0.222904 0.219480 0.240461 0.216689 0.250151 0.253783 0.247326 0.00000 -9.32521115e-02 7.20370916e-01 -5.57619562e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2370 1.8310 -0.1417 1.8517 -87.3420 -108.1041 -84.7964 15.6446 3.2172 -0.2597 6.0722 -14.6899 8.6177 15.6446 3.2172 -0.2597 -51.0124 9.1128 18.6297 -15.1243 -20.5886 -4.1975 -9.9585 -9.0596 7.8039 -0.8467 -2364.1252 -1181.3042 -624.1230 186.8063 -73.4335 207.3233 0.9306 -121.1555 7.4010 -701.3850 -491.0577 -277.6373 0.9613 -46.0327 20.0896 0 -692.8625586 9.482E-9 3.195E-5 4.514532,-10.9216004,6.4070684,11.6314094,2.3918967,-0.1930651 C01 [X(C12H18O3)] -0.0932521 0.7203709 -0.055762 @ 0.000078865 0.000021497 0.000041006 -0.000010729 0.000006337 0.000017889 0.000039421 -0.000107609 -0.000006267 -0.000030669 -0.000032907 0.000022655 -0.000038228 0.000020525 -0.000035438 -0.000056229 -0.000050893 0.000012327 -0.000000897 0.000055999 -0.000002798 0.000013561 -0.000035066 -0.000008742 0.000065898 -0.000026973 -0.000032284 0.000019553 0.000089910 0.000021728 0.000032509 0.000040042 -0.000009514 -0.000021768 0.000043074 0.000018729 0.000055079 0.000012814 -0.000034559 -0.000104813 0.000087098 -0.000010646 0.000007365 -0.000029589 0.000022967 -0.000009754 0.000010374 -0.000022318 0.000007076 -0.000008089 -0.000005529 0.000015330 0.000006170 0.000016371 -0.000023416 0.000021956 -0.000012044 -0.000003327 -0.000031570 0.000030922 0.000010670 0.000002917 0.000021475 -0.000013497 -0.000039383 -0.000026045 -0.000026883 -0.000027219 0.000021193 0.000013894 -0.000016654 0.000002725 0.000012498 0.000007598 -0.000024120 -0.000025422 -0.000000619 -0.000032907 -0.000009688 -0.000016642 -0.000005863 -0.000025874 0.000002394 -0.000016162 -0.000005236 0.000021918 0.000022167 -0.000010264 -0.000025864 0.000016778 0.000021825 0.000018306 -0.000014461 0.000006432 0.000003094 0.000009963 0.000016719 -0.000022943 0.000000803 192.12659999999994 AuxInfo=1/0/N:15,12,13,11,8,9,14,6,10,7,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,13.1,14.1/rA:33OO1O1CCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6s7;s4;s2s6s9;s4;s5;s5;s1s3;s14;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000281960 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,12,13,11,8,9,14,6,10,7,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,13.1,14.1/rA:33OO1O1CCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6s7;s4;s2s6s9;s4;s5;s5;s1s3;s14;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5903.inp" -scrdir="/scratch/" chk=000281960-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 000281960 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 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 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 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| 0.000254 0.000067 0.198342 0.029339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.724306e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.7406624435 186 432 186 57 57 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 0 192.12659999999994 AuxInfo=1/0/N:15,12,13,11,8,9,14,6,10,7,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,13.1,14.1/rA:33OO1O1CCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6s7;s4;s2s6s9;s4;s5;s5;s1s3;s14;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.421651 0.000000 2.342021 6.641737 0.000000 2.528842 3.657215 3.796633 0.000000 3.760814 3.563029 4.956312 1.597666 0.000000 3.549735 2.503257 5.252151 2.313385 1.574104 0.000000 1.492804 4.075319 2.804658 1.565095 2.422574 2.453290 0.000000 2.493040 3.389896 4.093552 2.468912 2.455911 1.570649 1.558079 0.000000 2.847902 2.502241 4.734237 1.560657 2.453088 2.452439 2.504137 2.913443 0.000000 3.505456 1.253028 5.582403 2.430722 2.407531 1.534603 2.931105 2.453353 1.541958 0.000000 3.238081 4.990380 3.696186 1.530089 2.675426 3.789486 2.600726 3.869250 2.602527 3.827748 0.000000 4.428500 4.970489 4.987073 2.647045 1.547681 2.616843 2.942923 3.001728 3.891013 3.843563 3.275862 0.000000 5.061507 3.799125 6.284192 2.635403 1.547708 2.603401 3.864590 3.881887 2.984612 2.929584 3.265130 2.497492 0.000000 1.404106 5.815463 1.251861 3.507283 4.810107 4.827606 2.479401 3.659109 4.058571 4.883965 3.705165 5.194524 6.120146 0.000000 2.400470 6.428901 2.463918 4.706179 6.095382 5.935672 3.797804 4.778099 4.868669 5.707646 4.873809 6.640511 7.324785 1.513639 0.000000 4.539285 2.761036 6.197914 3.373683 2.301799 1.100042 3.444320 2.263414 3.440043 2.222061 4.798867 3.002396 2.980100 5.806315 6.898138 0.000000 2.096493 5.122734 2.284598 2.214828 2.863665 3.208403 1.103090 2.239710 3.480740 3.949332 2.758052 2.802879 4.325534 2.481016 3.970664 4.080041 0.000000 2.482752 3.215556 4.383298 3.195582 3.407568 2.237550 2.207669 1.103287 3.194861 2.600919 4.597843 4.098987 4.713809 3.690862 4.509600 2.772262 2.991083 0.000000 3.225112 4.296891 4.327608 3.261854 2.939259 2.215824 2.218164 1.103026 3.956566 3.426286 4.519721 2.928236 4.388470 4.135960 5.330591 2.523121 2.408346 1.781670 0.000000 3.826521 2.862455 5.532797 2.227348 2.927782 3.215804 3.491729 3.950352 1.105033 2.187903 2.782049 4.393536 2.889690 4.913956 5.646510 4.080874 4.366790 4.268592 4.954754 0.000000 2.401337 2.865227 4.443104 2.236130 3.419531 3.205621 2.683156 3.225939 1.103728 2.190853 3.057673 4.747437 4.084764 3.547258 4.066471 4.194607 3.687218 3.198785 4.310019 1.779656 0.000000 3.657135 5.823811 3.491679 2.193854 2.967339 4.224501 2.852165 4.146285 3.562261 4.602555 1.105158 3.006032 3.667532 3.864961 5.180245 5.154150 2.566823 5.000258 4.550970 3.830765 4.028406 0.000000 4.214063 5.147316 4.774697 2.186488 2.957636 4.209991 3.557428 4.637123 2.870130 4.087111 1.105608 3.664821 2.982331 4.750932 5.819124 5.133323 3.794441 5.372874 5.321211 2.615175 3.476652 1.792167 0.000000 2.992864 5.367209 3.293662 2.183630 3.618472 4.484374 2.893642 4.322752 2.873228 4.290505 1.105578 4.272720 4.258596 3.194420 4.143743 5.555906 3.076228 4.857049 5.046869 3.057378 2.925931 1.779593 1.782899 0.000000 4.047626 5.333415 4.355803 2.917627 2.236158 2.868721 2.609231 2.659239 4.246382 4.195637 3.589255 1.102510 3.497349 4.664666 6.138325 3.278652 2.187825 3.734871 2.294813 4.948087 4.916126 3.185194 4.240449 4.421111 0.000000 5.368744 5.248823 6.016230 3.592544 2.187186 2.939743 3.878971 3.568326 4.630371 4.276786 4.302269 1.105828 2.704202 6.204776 7.634786 2.914368 3.790923 4.613637 3.321167 5.068243 5.555436 4.056604 4.549317 5.330713 1.779851 0.000000 4.885147 5.755477 5.073270 2.956363 2.193174 3.565823 3.483325 3.919576 4.327693 4.590147 3.036272 1.106023 2.743874 5.455887 6.924626 4.035238 3.160417 5.012410 3.899505 4.655578 5.179105 2.513698 3.283058 4.068981 1.781962 1.781297 0.000000 5.888900 4.185686 7.103240 3.583619 2.186231 2.927042 4.600347 4.317174 3.918505 3.499213 4.294019 2.702803 1.105996 6.979467 8.222424 2.890798 4.995710 5.154107 4.631210 3.872470 5.014654 4.556481 4.033376 5.319445 3.729887 2.436799 3.053359 0.000000 5.190882 3.196235 6.691942 2.897748 2.231423 2.834731 4.224716 4.205676 2.646347 2.570357 3.577623 3.494997 1.103705 6.342278 7.383434 3.228246 4.891473 4.838304 4.902871 2.267667 3.715085 4.241647 3.167388 4.402265 4.407001 3.727397 3.785494 1.777596 0.000000 5.473820 4.766220 6.369672 2.947867 2.197528 3.558293 4.302212 4.639302 3.523638 3.847387 3.026317 2.752090 1.105987 6.355470 7.592029 4.021081 4.583781 5.534569 5.105036 3.251578 4.570578 3.287871 2.487695 4.054675 3.791048 3.062435 2.533813 1.783173 1.787101 0.000000 3.142513 7.200002 2.794422 5.562261 6.842347 6.592747 4.449507 5.275111 5.814047 6.505797 5.784314 7.236910 8.166174 2.147670 1.103886 7.481461 4.472475 4.935582 5.653534 6.658376 5.044682 5.961739 6.781763 5.113979 6.597746 8.193015 7.558301 9.004728 8.291498 8.464116 0.000000 2.429164 5.816769 3.341503 4.730814 6.095337 5.727859 3.921945 4.675411 4.545718 5.274281 5.114183 6.853474 7.250888 2.172161 1.099198 6.655923 4.370341 4.209870 5.364764 5.311999 3.604251 5.614043 5.975080 4.419552 6.440741 7.795086 7.247562 8.137936 7.164073 7.629336 1.801534 0.000000 3.143577 7.073769 2.798522 5.111967 6.610818 6.647610 4.454422 5.618751 5.278759 6.329235 4.965425 7.165171 7.723449 2.148582 1.103925 7.667389 4.562148 5.450709 6.213532 5.894817 4.462251 5.266309 5.823059 4.061321 6.740889 8.212733 7.300749 8.692200 7.753023 7.856506 1.776073 1.802594 0.000000 C12H18O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,12,13,11,8,9,14,6,10,7,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,13.1,14.1/rA:33OO1O1CCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s6s7;s4;s2s6s9;s4;s5;s5;s1s3;s14;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9643744 0.4466060 0.3850441 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= 7575 LenP2D= 25753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.35D-03 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -692.473471746500 -692.597567953233 -0.124096206734 -692.651408222729 -0.053840269496 -692.162443026644 0.488965196085 -692.826962497463 -0.664519470819 -692.857490743344 -0.030528245881 -692.862436258944 -0.004945515600 -692.862662408900 -0.000226149955 -692.862682826968 -0.000020418068 -692.862685475902 -0.000002648934 -692.862485769817 0.000199706085 -692.862486209827 -0.000000440011 -692.862486172295 0.000000037532 -692.862486242583 -0.000000070288 -692.862486248619 -0.000000006035 -692.862486249039 -0.000000000420 -692.862486249141 -0.000000000101 -692.862486249138 0.000000000003 -692.862486249131 0.000000000007 -692.862486249 19 6.894684167557e+02 -3.795483511345e+03 1.323411945896e+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= 7.35D-15 1.00D-09 XBig12= 1.54D+02 4.43D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.35D-15 1.00D-09 XBig12= 4.89D+01 1.58D+00. 99 vectors produced by pass 2 Test12= 7.35D-15 1.00D-09 XBig12= 1.14D-01 3.68D-02. 99 vectors produced by pass 3 Test12= 7.35D-15 1.00D-09 XBig12= 4.64D-05 7.43D-04. 53 vectors produced by pass 4 Test12= 7.35D-15 1.00D-09 XBig12= 2.80D-09 4.86D-06. 3 vectors produced by pass 5 Test12= 7.35D-15 1.00D-09 XBig12= 3.33D-13 7.55D-08. 1 vectors produced by pass 6 Test12= 7.35D-15 1.00D-09 XBig12= 3.56D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 453 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.112 1.751 130.150 -3.366 1.536 113.352 223.266 22.691 244.514 -4.432 7.878 187.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2165.900S 2018-04-25T10:26:25.000+02:00 -18.81022 -18.76476 -18.75591 -10.03646 -9.98716 -9.96309 -9.93038 -9.92772 -9.91498 -9.91386 -9.91304 -9.90230 -9.89458 -9.89270 -9.89166 -1.00991 -0.95110 -0.93540 -0.81644 -0.71190 -0.69915 -0.69124 -0.66986 -0.62249 -0.62031 -0.58013 -0.55226 -0.50297 -0.48281 -0.48107 -0.44960 -0.43902 -0.42754 -0.41820 -0.40720 -0.40267 -0.39505 -0.37491 -0.36856 -0.36494 -0.36349 -0.35829 -0.35268 -0.34578 -0.34266 -0.33736 -0.33197 -0.32106 -0.31538 -0.30523 -0.30175 -0.29691 -0.28102 -0.27105 -0.25096 -0.23345 -0.19423 -0.06314 -0.05057 0.04499 0.05826 0.07831 0.08691 0.09229 0.10165 0.10297 0.11104 0.11774 0.11952 0.12405 0.12588 0.12843 0.13655 0.14270 0.14645 0.14849 0.15941 0.16440 0.16618 0.16875 0.17839 0.18823 0.19057 0.19572 0.20768 0.21251 0.21506 0.22488 0.23100 0.24493 0.24966 0.25065 0.27013 0.27185 0.27927 0.28337 0.29665 0.29788 0.31757 0.32883 0.33504 0.34903 0.35783 0.36473 0.37503 0.38560 0.38865 0.40475 0.41267 0.42147 0.42811 0.44067 0.45489 0.46859 0.47280 0.48600 0.49666 0.50549 0.51583 0.52673 0.53607 0.54716 0.56448 0.59191 0.60824 0.62033 0.63177 0.64362 0.66644 0.71700 0.73829 0.74742 0.79475 0.81868 0.83307 0.85828 0.86985 0.87960 0.89020 0.90390 0.91698 0.93279 0.95402 0.99108 1.00300 1.01068 1.04537 1.05595 1.06675 1.07771 1.10055 1.11348 1.11396 1.14423 1.15469 1.16146 1.17290 1.18715 1.21825 1.22728 1.23363 1.26096 1.28637 1.30189 1.33143 1.38540 1.44808 1.49142 1.65189 1.71515 1.78534 22.36308 22.41622 22.53736 22.58562 22.59861 22.61238 22.63298 22.65314 22.66259 22.67397 22.67915 22.69766 41.51792 41.52814 41.55530 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 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 -0.293201 -0.173683 -0.248120 0.317695 0.310573 -0.310809 -0.127169 -0.536180 -0.620976 0.099230 -0.804608 -0.771507 -0.766743 0.292206 -0.763939 0.279105 0.294863 0.257893 0.257070 0.260177 0.271618 0.226693 0.216999 0.226687 0.235343 0.220115 0.222895 0.219457 0.240468 0.216672 0.250113 0.253757 0.247305 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 -0.293201 -0.173683 -0.248120 0.317695 0.310573 -0.031704 0.167694 -0.021217 -0.089181 0.099230 -0.134229 -0.093154 -0.090145 0.292206 -0.012765 0.00000 -1.86959374e-01 -7.00834095e-01 6.99957605e-02 1.50112372e+02 1.75140587e+00 1.30149920e+02 -3.36569951e+00 1.53577722e+00 1.13351898e+02 -31.5667 -13.8661 -9.9694 -0.0011 -0.0006 0.0003 2.5676 14.7162 57.4729 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 -31.3480 7.1360 57.4619 80.8467 115.6606 157.7629 188.7089 213.5252 213.7872 221.8512 235.4949 250.2223 272.5720 307.3202 316.1761 343.4504 385.6365 441.2742 451.3808 477.7911 516.8658 524.2305 565.2445 571.1098 581.2302 610.3262 635.7275 711.0436 764.4454 803.0644 831.2047 872.0351 913.3805 922.2592 933.6523 943.6288 948.5187 970.5497 991.1861 1000.0593 1000.7709 1028.0683 1045.5423 1074.3940 1086.2380 1119.7077 1141.8548 1153.5727 1174.3390 1187.7971 1191.9951 1203.8394 1220.7408 1238.6838 1255.1696 1271.3133 1291.8631 1319.4201 1345.9548 1384.3804 1387.5751 1395.2600 1405.4086 1430.9730 1456.2000 1458.4893 1462.7614 1470.7793 1473.3062 1478.2371 1483.3431 1491.4931 1494.1720 1644.8797 1671.4781 2977.7056 2978.9284 2983.9982 3007.9395 3016.4847 3023.1505 3049.6617 3061.9165 3066.2964 3069.3318 3074.6421 3075.8369 3082.6287 3084.5291 3092.4359 3093.4687 3095.5936 3139.5669 1.1884 4.4891 4.9419 2.8239 4.9270 1.1516 1.8684 1.7547 1.4547 1.4755 2.6021 3.0259 3.0356 2.7245 3.3411 2.3206 2.6209 2.8217 3.1269 3.8801 2.7709 4.3218 4.0646 3.3693 2.7915 4.0875 4.0016 2.7832 2.5376 3.0573 3.3158 3.5068 1.9807 2.1903 2.0236 1.5429 1.5568 3.4775 1.8258 1.9803 1.3570 2.7724 1.6211 1.5698 2.1731 1.7826 1.6279 2.1742 2.1343 2.0590 2.8427 1.8320 2.2358 2.5462 1.7189 2.3078 1.5357 1.9223 1.3278 1.2231 1.2047 1.2243 1.1882 1.0856 1.0666 1.0464 1.0538 1.0518 1.0499 1.0667 1.0562 1.0633 1.0538 10.4095 11.5726 1.0365 1.0364 1.0373 1.0365 1.0614 1.0609 1.0869 1.0992 1.0984 1.0982 1.0996 1.0996 1.0985 1.1022 1.0969 1.0913 1.0972 1.1012 0.0007 0.0001 0.0096 0.0109 0.0388 0.0169 0.0392 0.0471 0.0392 0.0428 0.0850 0.1116 0.1329 0.1516 0.1968 0.1613 0.2296 0.3237 0.3754 0.5219 0.4361 0.6998 0.7651 0.6475 0.5556 0.8971 0.9529 0.8291 0.8737 1.1617 1.3497 1.5712 0.9736 1.0976 1.0393 0.8095 0.8253 1.9300 1.0568 1.1669 0.8008 1.7264 1.0441 1.0676 1.5107 1.3168 1.2505 1.7047 1.7342 1.7115 2.3798 1.5643 1.9630 2.3018 1.5956 2.1976 1.5101 1.9717 1.4172 1.3811 1.3666 1.4043 1.3827 1.3097 1.3326 1.3114 1.3285 1.3405 1.3428 1.3733 1.3693 1.3937 1.3861 16.5939 19.0495 5.4149 5.4188 5.4422 5.5254 5.6902 5.7125 5.9558 6.0716 6.0844 6.0955 6.1246 6.1292 6.1502 6.1787 6.1803 6.1527 6.1945 6.3952 2.8424 2.4181 3.6317 2.0933 1.6911 0.5698 0.4829 0.6788 1.1219 1.1941 2.3532 4.4459 2.1202 1.7401 3.6810 1.1374 1.5288 0.6575 1.0494 2.3989 5.4879 10.1776 2.4026 3.0826 0.3536 3.6722 3.2196 6.5184 2.5627 5.1123 5.2692 16.1591 1.9735 7.7181 7.4830 3.1861 2.2141 98.2912 13.4124 81.7555 1.2962 12.4523 10.1976 7.0563 8.8333 10.7192 19.6021 1.5262 18.1195 154.2050 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