Gaussian 09 GINC-KIMIK2125 CBGUSER 000066065 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.1443999999998 0 1 AuxInfo=1/0/N:23,20,16,17,22,14,15,13,19,12,21,11,10,18,5,9,4,6,3,7,8,1,2/CRV:2.3,4.3,5.3,7.3,9.3,11.3,14.3,20.1/rA:39OOOOOOO1OOCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s3s10;s4s12;s1s13;s11;s5s14;s15;s2s7s17;s6s15;s17;s8s19;s9s20s21;s8;s10;s11;s12;s13;s14;s16;s16;s3;s4;s20;s5;s6;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16350.inp" -scrdir="/scratch/" chk=000066065.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 20 21 23 23 23 11 14 10 18 12 31 13 32 16 34 19 35 18 21 23 22 36 11 12 24 15 25 13 26 14 27 16 28 17 19 29 30 18 20 21 22 33 22 37 38 39 1.4262 1.4316 1.4417 1.3611 1.4279 0.9725 1.4249 0.9725 1.416 0.9726 1.3649 0.9726 1.224 1.3642 1.4254 1.3627 0.9726 1.5226 1.5282 1.0998 1.5056 1.0989 1.5306 1.0969 1.5335 1.0971 1.5251 1.0987 1.4039 1.4004 1.0951 1.0937 1.4849 1.3992 1.3955 1.3944 1.0871 1.3936 1.0945 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 11 10 12 13 16 19 21 22 2 2 2 11 11 12 1 1 1 10 10 15 3 3 3 10 10 13 4 4 4 12 12 14 1 1 1 13 13 16 11 11 17 5 5 5 14 14 29 15 15 18 2 2 7 6 6 15 17 17 22 8 8 19 9 9 20 8 8 8 37 37 38 1 2 3 4 5 6 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 14 18 31 32 34 35 23 36 11 12 24 12 24 24 10 15 25 15 25 25 10 13 26 13 26 26 12 14 27 14 27 27 13 16 28 16 28 28 17 19 19 14 29 30 29 30 30 18 20 20 7 17 17 15 21 21 22 33 33 19 22 22 20 21 21 37 38 39 38 39 39 111.9603 119.6536 107.3897 107.959 107.6102 109.0362 116.9586 108.5737 109.6847 109.0031 107.503 110.204 111.886 108.4787 109.3574 112.1162 109.6593 106.9742 111.5744 107.1424 109.3172 108.386 106.5245 110.482 110.5896 111.4189 109.3927 109.2521 107.304 111.1689 109.2284 110.4093 110.4763 107.5134 108.2592 111.6803 110.8694 107.9007 118.4116 122.4058 119.1347 108.5803 107.7217 108.437 111.4498 111.7184 108.8085 120.379 120.4072 119.179 122.2111 116.2377 121.538 121.6029 118.0229 120.356 119.8278 120.9133 119.2588 120.0965 119.7495 120.1522 119.3438 120.5479 120.1064 110.7542 110.7082 108.2361 109.9075 108.5842 108.5811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 14 11 11 11 18 18 18 10 10 31 31 31 32 32 32 34 34 34 35 35 23 23 21 21 21 36 36 2 2 2 12 12 12 24 24 24 2 2 2 11 11 11 24 24 24 1 1 10 10 25 25 3 3 3 10 10 10 26 26 26 4 4 4 12 12 12 27 27 27 1 1 1 13 13 13 28 28 28 11 11 19 19 11 11 17 17 15 15 20 20 15 15 18 18 6 6 15 15 17 17 33 33 8 8 19 19 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 14 14 14 10 10 10 18 18 12 12 12 13 13 13 16 16 16 19 19 21 21 23 23 23 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 15 25 13 16 28 11 12 24 7 17 10 13 26 12 14 27 14 29 30 15 21 19 22 37 38 39 20 21 1 15 25 1 15 25 1 15 25 3 13 26 3 13 26 3 13 26 17 19 17 19 17 19 4 14 27 4 14 27 4 14 27 1 16 28 1 16 28 1 16 28 5 29 30 5 29 30 5 29 30 18 20 18 20 6 21 6 21 2 7 2 7 22 33 22 33 8 22 8 22 9 21 9 21 9 20 9 20 -64.8156 176.7091 57.8255 61.9567 -175.947 -59.6191 51.4379 172.1782 -70.4282 167.9123 -13.391 178.5486 58.068 -61.9331 -61.6587 60.2426 179.9584 -58.0977 62.7285 -179.6704 -176.1308 2.3261 90.4848 -90.003 61.1564 -61.0205 -179.9167 176.7285 -2.7703 179.0596 -59.3088 57.5686 59.049 -179.3194 -62.442 -61.7348 59.8968 176.7742 68.3424 -172.4665 -48.6352 -171.2362 -52.0452 71.7861 -48.4316 70.7594 -165.4093 154.8918 -27.6488 35.0157 -147.5249 -84.7517 92.7077 -70.1846 169.0738 46.9924 170.0617 49.3201 -72.7612 46.7098 -74.0318 163.8868 -174.2679 66.1199 -54.2484 -53.4434 -173.0557 66.576 67.9498 -51.6624 -172.0307 58.1833 -60.3132 177.7242 179.5287 61.0323 -60.9304 -58.38 -176.8764 61.1609 0.9175 178.7537 -176.627 1.2093 -0.4622 -178.8836 176.9795 -1.4419 -14.2545 164.4517 167.8829 -13.411 -0.2016 179.964 177.6605 -2.174 1.7023 -177.8079 -179.8207 0.669 179.9099 -0.589 -0.2529 179.2482 0.341 -179.154 179.853 0.3579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 75222 LenC2= 12573 LenP2D= 40081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.74D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00380 0.00583 0.00710 0.00947 0.01230 0.01324 0.01357 0.01412 0.01587 0.01651 0.01747 0.01876 0.02043 0.02133 0.02138 0.02163 0.02166 0.02182 0.02190 0.02254 0.02772 0.02859 0.03229 0.04016 0.04368 0.04491 0.04810 0.04890 0.05019 0.05483 0.05684 0.05795 0.05917 0.06173 0.06708 0.07178 0.07404 0.07655 0.08703 0.10242 0.10717 0.11159 0.11446 0.12714 0.14069 0.14999 0.15444 0.15943 0.15958 0.16000 0.16000 0.16010 0.16042 0.16120 0.16522 0.17050 0.17301 0.18883 0.19632 0.21068 0.22087 0.22404 0.23435 0.24311 0.24675 0.24911 0.24985 0.25031 0.25180 0.25356 0.26622 0.28331 0.28636 0.28862 0.30312 0.31287 0.31975 0.33593 0.33716 0.33797 0.34012 0.34038 0.34157 0.34271 0.34302 0.34417 0.34505 0.35145 0.35679 0.37908 0.38982 0.40197 0.41096 0.41398 0.41810 0.42624 0.43786 0.45088 0.46205 0.46468 0.48092 0.48973 0.51370 0.52181 0.52496 0.52681 0.52821 0.52888 0.52922 0.52952 0.92422 RFO step: Lambda=-3.68089954D-07. 1 2 0.00102297 0.00000065 0.00000043 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.76715 2.80307 2.80751 2.66717 2.75375 1.87730 2.78980 1.87673 2.76112 1.88400 2.64743 1.88531 2.35521 2.69499 2.82975 2.63747 1.87941 2.91897 2.89105 2.09292 2.85676 2.10872 2.94006 2.10965 2.91059 2.08655 2.89710 2.10899 2.69995 2.67284 2.09985 2.08145 2.84670 2.67210 2.67742 2.65664 2.06454 2.67125 2.08756 2.08771 2.07853 1.93487 2.02632 1.87295 1.90461 1.86400 1.87264 1.97052 1.90213 1.91904 1.90047 1.89708 1.92908 1.90610 1.91177 1.87256 1.93306 1.90725 1.91187 1.90831 1.92979 1.89738 1.90869 1.93485 1.93228 1.89431 1.89652 1.90571 1.96998 1.80872 1.96498 1.88998 1.91662 1.88623 1.80385 1.89550 2.02741 1.93196 1.91095 2.05541 2.16462 2.06201 1.90923 1.94515 1.86497 1.90430 1.93743 1.90287 2.11155 2.12993 2.03664 2.07133 2.04938 2.16096 2.13632 2.06202 2.08484 2.07947 2.09378 2.10941 2.07020 2.08736 2.12309 2.09786 2.10231 2.08298 1.92480 1.92587 1.84233 1.91388 1.92787 1.92824 -1.19548 3.00182 0.87173 1.12879 -2.99627 -0.96796 0.93850 3.05440 -1.14715 2.88577 -0.31272 2.97506 0.86350 -1.22725 -1.21835 0.98122 3.05365 -0.81432 1.29300 -2.91302 -2.94978 0.18668 1.62132 -1.59545 1.06213 -1.05495 -3.13850 2.91580 -0.21709 -3.12061 -1.02120 1.09605 1.06391 -3.11987 -1.00261 -1.04046 1.05895 -3.10698 1.17689 -3.00930 -0.92917 -2.99653 -0.89954 1.18059 -0.89555 1.20144 -3.00162 2.58364 -0.61050 0.52154 -2.67260 -1.58270 1.50634 -1.14169 2.93906 0.81657 3.05128 0.84884 -1.27365 0.97248 -1.22996 2.93074 -3.10212 1.16470 -1.02840 -0.93473 -2.95110 1.13899 1.17254 -0.84382 -3.03692 0.99483 -1.13717 3.04861 3.05701 0.92501 -1.17240 -1.02249 3.12870 1.03129 0.09141 3.12137 -3.00079 0.02917 -0.04020 3.10659 3.04866 -0.08774 -0.22510 2.85641 3.02239 -0.17928 0.01972 -3.08722 3.05421 -0.05273 0.02947 -3.03534 -3.11710 0.10127 3.14119 -0.00901 -0.03538 3.09760 0.01733 -3.11564 3.08140 -0.05156 0.00004 -0.00003 0.00001 0.00004 0.00005 0.00008 0.00001 0.00007 0.00010 0.00008 0.00012 0.00010 0.00018 0.00004 -0.00013 0.00010 0.00005 0.00007 0.00000 0.00001 -0.00004 0.00003 0.00002 0.00004 0.00001 0.00003 0.00003 0.00003 0.00004 -0.00002 0.00003 -0.00001 0.00002 0.00002 0.00004 0.00003 0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00003 -0.00001 0.00004 -0.00006 0.00006 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 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-0.00103 -0.00097 0.00061 0.00035 0.00032 0.00047 0.00021 0.00019 0.00073 0.00046 0.00044 -0.00013 -0.00003 -0.00010 0.00004 0.00014 0.00007 0.00009 0.00020 0.00013 0.00011 0.00008 0.00006 0.00010 0.00008 0.00006 0.00003 0.00001 -0.00001 0.00021 0.00014 0.00014 0.00008 0.00057 -0.00020 0.00065 -0.00013 0.00081 0.00070 0.00085 0.00074 -0.00010 0.00013 -0.00014 0.00009 -0.00169 -0.00054 -0.00095 0.00020 0.00040 0.00016 0.00016 -0.00007 0.00073 0.00097 -0.00045 -0.00022 0.00019 -0.00015 -0.00008 -0.00001 0.00012 0.00021 0.00000 0.00015 0.00020 0.00016 0.00021 0.00019 0.00023 -0.00004 -0.00043 0.00021 0.00010 0.00026 0.00000 0.00006 -0.00017 0.00011 0.00015 0.00014 0.00009 0.00009 0.00011 0.00014 0.00010 -0.00005 0.00012 -0.00002 0.00016 0.00009 0.00015 0.00006 0.00000 0.00007 0.00013 0.00011 -0.00001 0.00006 -0.00022 -0.00021 -0.00003 -0.00027 -0.00022 0.00007 -0.00017 0.00014 0.00010 0.00022 -0.00009 -0.00045 0.00009 -0.00023 -0.00004 -0.00007 0.00009 -0.00008 0.00032 0.00002 0.00018 0.00016 0.00000 -0.00010 -0.00025 0.00012 0.00023 -0.00036 -0.00013 0.00007 0.00003 0.00012 -0.00021 0.00013 0.00010 -0.00025 0.00012 0.00003 0.00007 -0.00010 -0.00001 0.00021 -0.00014 -0.00033 0.00023 0.00005 0.00010 0.00011 -0.00021 -0.00003 0.00001 0.00002 -0.00008 0.00000 0.00009 -0.00011 -0.00007 0.00017 -0.00023 0.00025 -0.00010 -0.00007 0.00000 0.00008 0.00020 0.00010 -0.00002 -0.00041 0.00007 0.00008 -0.00009 -0.00003 -0.00035 0.00001 0.00007 0.00017 0.00048 0.00052 0.00081 -0.00103 -0.00100 -0.00205 -0.00217 -0.00207 0.00048 0.00058 0.00052 -0.00057 -0.00085 -0.00075 -0.00124 -0.00050 0.00035 -0.00075 -0.00059 -0.00027 -0.00041 0.00045 0.00066 0.00043 0.00029 0.00069 0.00027 0.00013 0.00053 0.00051 0.00037 0.00077 -0.00080 -0.00057 -0.00094 -0.00062 -0.00039 -0.00076 -0.00118 -0.00095 -0.00132 -0.00090 -0.00093 -0.00065 -0.00068 -0.00081 -0.00084 0.00053 0.00022 0.00021 0.00040 0.00009 0.00008 0.00068 0.00037 0.00036 -0.00014 -0.00002 -0.00005 0.00011 0.00023 0.00020 0.00014 0.00026 0.00023 0.00046 0.00042 0.00042 0.00052 0.00048 0.00048 0.00036 0.00032 0.00032 0.00007 -0.00001 0.00010 0.00001 0.00061 -0.00015 0.00058 -0.00017 0.00077 0.00080 0.00083 0.00087 -0.00006 0.00022 -0.00013 0.00015 -0.00142 -0.00032 -0.00070 0.00040 0.00049 0.00028 0.00020 -0.00001 0.00047 0.00068 -0.00066 -0.00045 2.76734 2.80292 2.80743 2.66716 2.75387 1.87751 2.78981 1.87688 2.76132 1.88415 2.64764 1.88549 2.35545 2.69496 2.82932 2.63768 1.87951 2.91923 2.89105 2.09298 2.85659 2.10884 2.94021 2.10979 2.91068 2.08664 2.89721 2.10913 2.70004 2.67279 2.09997 2.08143 2.84686 2.67219 2.67757 2.65670 2.06454 2.67132 2.08769 2.08782 2.07851 1.93493 2.02611 1.87274 1.90458 1.86373 1.87242 1.97059 1.90196 1.91918 1.90057 1.89731 1.92898 1.90565 1.91186 1.87232 1.93302 1.90717 1.91196 1.90823 1.93011 1.89739 1.90887 1.93501 1.93228 1.89421 1.89627 1.90583 1.97021 1.80836 1.96485 1.89006 1.91665 1.88634 1.80365 1.89564 2.02751 1.93171 1.91108 2.05544 2.16469 2.06192 1.90922 1.94536 1.86483 1.90397 1.93765 1.90292 2.11164 2.13004 2.03642 2.07130 2.04939 2.16098 2.13623 2.06201 2.08493 2.07936 2.09371 2.10958 2.06998 2.08761 2.12299 2.09779 2.10231 2.08306 1.92499 1.92597 1.84231 1.91347 1.92794 1.92832 -1.19557 3.00179 0.87138 1.12881 -2.99619 -0.96779 0.93898 3.05492 -1.14634 2.88473 -0.31372 2.97300 0.86133 -1.22933 -1.21787 0.98180 3.05418 -0.81488 1.29215 -2.91377 -2.95102 0.18618 1.62166 -1.59620 1.06155 -1.05522 -3.13891 2.91625 -0.21643 -3.12018 -1.02091 1.09674 1.06418 -3.11973 -1.00208 -1.03995 1.05932 -3.10621 1.17610 -3.00987 -0.93011 -2.99715 -0.89993 1.17983 -0.89673 1.20049 -3.00294 2.58274 -0.61143 0.52090 -2.67328 -1.58351 1.50550 -1.14115 2.93928 0.81679 3.05168 0.84893 -1.27357 0.97316 -1.22959 2.93110 -3.10226 1.16468 -1.02844 -0.93462 -2.95087 1.13919 1.17269 -0.84356 -3.03669 0.99529 -1.13675 3.04903 3.05753 0.92549 -1.17192 -1.02213 3.12902 1.03161 0.09148 3.12135 -3.00070 0.02917 -0.03959 3.10644 3.04924 -0.08791 -0.22433 2.85721 3.02323 -0.17841 0.01966 -3.08700 3.05408 -0.05258 0.02805 -3.03566 -3.11780 0.10168 -3.14151 -0.00873 -0.03518 3.09759 0.01780 -3.11495 3.08074 -0.05202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000030 0.004909 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.262241e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 20 20 21 23 23 23 11 14 10 18 12 31 13 32 16 34 19 35 18 21 23 22 36 11 12 24 15 25 13 26 14 27 16 28 17 19 29 30 18 20 21 22 33 22 37 38 39 1.4643 1.4833 1.4857 1.4114 1.4572 0.9934 1.4763 0.9931 1.4611 0.997 1.401 0.9977 1.2463 1.4261 1.4974 1.3957 0.9945 1.5447 1.5299 1.1075 1.5117 1.1159 1.5558 1.1164 1.5402 1.1042 1.5331 1.116 1.4288 1.4144 1.1112 1.1015 1.5064 1.414 1.4168 1.4058 1.0925 1.4136 1.1047 1.1048 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 11 10 12 13 16 19 21 22 2 2 2 11 11 12 1 1 1 10 10 15 3 3 3 10 10 13 4 4 4 12 12 14 1 1 1 13 13 16 11 11 17 5 5 5 14 14 29 15 15 18 2 2 7 6 6 15 17 17 22 8 8 19 9 9 20 8 8 8 37 37 38 1 2 3 4 5 6 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 14 18 31 32 34 35 23 36 11 12 24 12 24 24 10 15 25 15 25 25 10 13 26 13 26 26 12 14 27 14 27 27 13 16 28 16 28 28 17 19 19 14 29 30 29 30 30 18 20 20 7 17 17 15 21 21 22 33 33 19 22 22 20 21 21 37 38 39 38 39 39 110.8599 116.0998 107.3121 109.1263 106.7995 107.2946 112.9025 108.984 109.9529 108.8888 108.6948 110.528 109.2114 109.5363 107.2895 110.7563 109.2772 109.542 109.3381 110.5689 108.7117 109.3599 110.8587 110.7116 108.5361 108.6624 109.1891 112.8715 103.6319 112.5851 108.2879 109.8144 108.073 103.353 108.6043 116.1621 110.693 109.4895 117.7661 124.0235 118.1446 109.3908 111.4489 106.8549 109.1083 111.0063 109.0263 120.9828 122.0358 116.6909 118.6783 117.4209 123.8138 122.402 118.1449 119.4525 119.1446 119.9648 120.8602 118.614 119.5968 121.644 120.1986 120.4535 119.346 110.2826 110.3442 105.5577 109.6574 110.4588 110.4799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 14 14 14 11 11 11 18 18 18 10 10 31 31 31 32 32 32 34 34 34 35 35 23 23 21 21 21 36 36 2 2 2 12 12 12 24 24 24 2 2 2 11 11 11 24 24 24 1 1 10 10 25 25 3 3 3 10 10 10 26 26 26 4 4 4 12 12 12 27 27 27 1 1 1 13 13 13 28 28 28 11 11 19 19 11 11 17 17 15 15 20 20 15 15 18 18 6 6 15 15 17 17 33 33 8 8 19 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 11 11 11 14 14 14 10 10 10 18 18 12 12 12 13 13 13 16 16 16 19 19 21 21 23 23 23 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 15 25 13 16 28 11 12 24 7 17 10 13 26 12 14 27 14 29 30 15 21 19 22 37 38 39 20 21 1 15 25 1 15 25 1 15 25 3 13 26 3 13 26 3 13 26 17 19 17 19 17 19 4 14 27 4 14 27 4 14 27 1 16 28 1 16 28 1 16 28 5 29 30 5 29 30 5 29 30 18 20 18 20 6 21 6 21 2 7 2 7 22 33 22 33 8 22 8 22 9 21 9 21 9 20 9 -68.4961 171.9916 49.9464 64.6751 -171.6734 -55.4601 53.7722 175.0044 -65.7271 165.3422 -17.9176 170.4584 49.4748 -70.3164 -69.8065 56.2197 174.9615 -46.657 74.0834 -166.9035 -169.0097 10.696 92.8947 -91.4124 60.8558 -60.4444 -179.8231 167.0631 -12.4382 -178.7976 -58.5105 62.7993 60.9576 -178.7552 -57.4455 -59.614 60.6732 -178.0171 67.4311 -172.42 -53.2374 -171.6888 -51.5399 67.6427 -51.3114 68.8375 -171.9799 148.0319 -34.9791 29.8822 -153.1288 -90.6819 86.3071 -65.4138 168.3955 46.7861 174.8254 48.6347 -72.9747 55.719 -70.4717 167.919 -177.7384 66.7324 -58.9228 -53.5562 -169.0854 65.2594 67.1818 -48.3474 -174.0025 56.9995 -65.1551 174.6725 175.1537 52.9991 -67.1733 -58.5843 179.261 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1443999999998 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5.741462 1.946545 4.599076 2.393063 3.792585 2.910685 5.516259 4.260945 6.660538 6.402888 5.044627 5.316058 6.042934 8.293515 7.482279 5.666137 3.213713 0.000000 6.738467 6.874176 9.312565 10.336005 8.287399 4.748157 5.999771 2.315825 0.994543 6.974776 6.163133 8.451271 8.905701 8.182651 4.663422 8.796050 4.384601 5.694100 3.866674 3.236562 2.462444 1.959633 2.961334 6.863272 6.594171 8.764563 9.002225 8.385734 8.818609 9.856755 10.223088 10.485504 3.628579 7.291580 4.392199 0.000000 6.110650 7.278174 9.066056 9.764814 7.281452 4.233152 7.047412 2.146983 3.015672 6.881542 6.081910 8.254625 8.319698 7.562462 4.784108 7.788705 4.983742 6.405753 3.768335 4.298507 2.721160 3.108003 1.104691 6.467773 6.808661 8.830072 8.147231 8.049461 7.539897 8.877977 9.894915 10.106080 4.980038 6.328133 3.850353 2.646271 0.000000 4.929467 6.976518 8.375638 8.584952 5.652046 3.033715 7.311121 2.147818 4.229619 6.252042 5.273251 7.437262 7.208807 6.283390 4.276198 6.268478 4.973792 6.411603 3.113639 4.780938 2.719001 3.752211 1.104768 5.885598 5.997084 8.025968 7.035865 6.805138 6.020068 7.329943 9.094486 8.927213 5.705082 4.740003 2.668728 3.893018 1.806085 0.000000 6.466562 8.280728 9.984385 10.206184 6.990570 4.100094 8.273482 2.082219 4.148711 7.738247 6.653842 8.987418 8.840326 7.815223 5.492660 7.806716 6.026288 7.524007 4.183843 5.501665 3.338129 4.189579 1.099910 7.472932 7.217336 9.465716 8.760398 8.186262 7.670042 8.835242 10.735749 10.460071 6.307442 6.075045 3.364597 3.440100 1.810954 1.811248 0.000000 0.3740061 0.1847442 0.1285181 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 75222 LenC2= 12508 LenP2D= 39715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.15D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1218.18255640843 -1218.30205699375 -0.119500585327 -1218.40241834093 -0.100361347177 -1217.53537243085 0.867045910083 -1218.49281350886 -0.957441078007 -1218.56141905350 -0.068605544643 -1218.57192455561 -0.010505502112 -1218.57261095222 -0.000686396615 -1218.57267063281 -0.000059680586 -1218.57269161485 -0.000020982043 -1218.57266991642 0.000021698433 -1218.57266981606 0.000000100365 -1218.57267027661 -0.000000460555 -1218.57267044740 -0.000000170786 -1218.57267049919 -0.000000051796 -1218.57267050074 -0.000000001543 -1218.57267050102 -0.000000000289 -1218.57267050098 0.000000000049 -1218.57267050 18 1.215053737193e+03 -7.082888095703e+03 2.536224383229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845651. IVT= 228228 IEndB= 228228 NGot= 4160749568 MDV= 3566999510 LenX= 3566999510 LenY= 3566930425 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.17350727e-01 2.25723572e+00 3.65008389e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011708613 0.016857285 0.016344197 -0.024323796 -0.024437454 -0.008822337 0.009685824 -0.018023863 0.019062039 -0.029038344 -0.000455890 0.014414372 -0.002782893 0.028514038 -0.021054062 -0.022595562 0.014715983 -0.002469512 0.006732601 -0.038066443 -0.006358427 0.019772086 0.023121578 -0.032450506 0.017711098 -0.015321727 0.005164278 -0.017334936 0.001873282 0.001817613 0.015565215 -0.004343976 0.001272776 0.007466352 -0.002246739 0.006411065 0.022264843 0.004701942 -0.010829055 -0.019939548 0.001367621 0.009332631 -0.007261577 0.014363430 -0.000287158 0.000964649 -0.006725304 0.006272414 0.002879549 0.004262657 0.003467258 0.018690563 0.024132395 0.004776175 -0.002481855 -0.008431912 -0.002532728 0.005169270 -0.010171897 0.000690538 -0.013264007 -0.023205657 0.005463441 -0.011086241 -0.011223016 -0.001369790 0.005136282 0.012496445 0.023034490 0.001659858 0.006094155 0.004692851 -0.008204862 -0.004571020 -0.010077757 0.003284837 0.005640714 -0.015909934 -0.001598360 -0.000110894 0.003599947 -0.004592484 -0.002567784 -0.011601847 -0.002928494 -0.007149778 0.013439416 -0.003712609 -0.001327769 -0.002525388 -0.017707214 -0.000629241 0.001243140 -0.004962215 -0.001267351 -0.018021696 0.000028120 -0.004222091 -0.000743465 0.018432146 -0.003190019 -0.000118681 0.015100643 0.013837357 -0.003808014 0.012711181 0.015073963 -0.003345619 0.001977165 -0.004270895 0.007942269 -0.006067589 0.001437280 0.006802121 0.002941690 0.003470595 -0.002917055 0.038066443 0.012397860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1218.60369538221 -1218.60370895859 -0.000013576380 -1218.60370785245 0.000001106137 -1218.60370935485 -0.000001502404 -1218.60370940893 -0.000000054081 -1218.60370942209 -0.000000013159 -1218.60370942273 -0.000000000642 -1218.60370942281 -0.000000000070 -1218.60370942283 -0.000000000025 -1218.60370942 9 1.213257312612e+03 -7.012936777598e+03 2.502494576733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845651. IVT= 228228 IEndB= 228228 NGot= 4160749568 MDV= 3566999510 LenX= 3566999510 LenY= 3566930425 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832345 -18.819746 -18.816757 -18.810878 -18.798090 -18.796354 -18.771188 -18.764026 -18.753610 -10.038284 -10.003471 -9.998693 -9.990830 -9.990332 -9.983247 -9.980706 -9.980161 -9.979436 -9.977129 -9.952470 -9.952378 -9.949776 -9.928876 -1.016389 -1.012062 -0.998704 -0.981924 -0.979017 -0.964552 -0.946412 -0.936491 -0.921486 -0.815255 -0.751908 -0.739993 -0.721599 -0.704773 -0.669941 -0.646387 -0.625799 -0.603282 -0.575408 -0.571683 -0.562499 -0.551573 -0.530456 -0.518740 -0.494997 -0.486876 -0.485759 -0.467615 -0.462335 -0.454309 -0.448901 -0.444759 -0.429588 -0.425224 -0.415304 -0.409923 -0.398011 -0.393194 -0.390394 -0.384810 -0.372741 -0.370302 -0.362722 -0.360679 -0.354808 -0.350272 -0.338964 -0.334265 -0.322282 -0.312936 -0.301376 -0.295085 -0.291194 -0.283315 -0.279199 -0.264754 -0.261896 -0.242940 -0.235622 -0.231546 -0.228871 -0.219350 -0.216436 -0.101265 -0.054798 -0.028355 -0.010603 -0.006261 0.016463 0.033807 0.038573 0.049458 0.061114 0.067697 0.073765 0.075809 0.081964 0.092018 0.096752 0.106660 0.107221 0.114302 0.120568 0.128995 0.134700 0.136227 0.141276 0.148220 0.154339 0.156328 0.160966 0.164004 0.174696 0.176013 0.186644 0.189109 0.195846 0.206596 0.210023 0.228274 0.230155 0.233874 0.244915 0.247957 0.256590 0.264994 0.268879 0.272513 0.278234 0.282209 0.293640 0.304114 0.313095 0.319111 0.322106 0.329814 0.333276 0.354133 0.357048 0.361203 0.371783 0.377932 0.382723 0.386783 0.389395 0.394544 0.398617 0.402088 0.415588 0.423556 0.431502 0.436226 0.447459 0.450371 0.459032 0.462986 0.483827 0.508088 0.514719 0.526102 0.536696 0.544136 0.555500 0.560737 0.568123 0.580895 0.597536 0.612645 0.626011 0.647693 0.661789 0.666775 0.684526 0.699028 0.708048 0.717197 0.726360 0.761476 0.763423 0.777483 0.786175 0.789054 0.798755 0.808692 0.833161 0.844405 0.848074 0.858856 0.866026 0.869882 0.877185 0.885217 0.895187 0.908726 0.913244 0.918930 0.938532 0.949628 0.958237 0.959227 0.975833 0.982375 1.003131 1.011371 1.018882 1.031392 1.049141 1.057667 1.066325 1.087239 1.097578 1.107933 1.114047 1.130065 1.142916 1.150048 1.169448 1.192047 1.204625 1.227139 1.247464 1.267487 1.296950 1.332868 1.367742 1.417328 1.510056 1.646524 1.658542 1.665851 1.692249 1.716684 1.762687 1.775350 1.787617 1.809391 22.266062 22.448344 22.474316 22.487825 22.519304 22.542299 22.575489 22.585541 22.602936 22.626516 22.642823 22.667068 22.706667 22.775517 41.461826 41.486109 41.498625 41.500982 41.519017 41.523946 41.540329 41.545632 41.566646 29.118315 29.116542 29.116716 29.114935 29.116828 29.118187 29.117781 29.116689 29.118757 15.955887 15.954491 15.954988 15.957051 15.953507 15.956817 15.958436 15.958145 15.957791 15.957249 15.953255 15.958364 15.952408 15.952890 2.401648 2.461542 2.575908 2.502460 2.559801 2.498539 2.649648 2.697086 2.563831 1.636411 1.770562 1.795196 1.788310 1.807031 1.644220 1.785198 1.787642 1.746043 1.827145 1.735126 1.498762 1.718179 1.596322 1.650988 1.661712 1.528453 1.671540 1.456280 1.494660 1.732229 1.564980 1.412679 1.240647 1.660335 1.579225 1.485834 1.624803 1.625029 1.607394 1.573235 1.931769 1.694676 1.854674 1.642768 1.939454 1.940382 1.955144 2.021251 2.263852 2.120723 2.266064 1.864917 2.092722 2.207161 2.225887 2.253055 2.388452 2.303975 2.083094 2.230162 2.198882 1.945395 2.151534 1.882086 1.805184 2.012770 2.040560 2.112334 1.853309 1.745746 1.948903 2.024408 2.076656 1.786459 2.004550 1.798849 1.612342 1.954753 1.492966 1.666648 1.557879 1.614175 1.623510 1.892919 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13242 0.85929 0.94448 0.93762 1.01147 1.11485 1.27783 0.23937 0.34232 0.42890 1.13243 0.85920 0.95339 0.91556 1.04572 1.12191 1.23918 0.21328 0.31115 0.42152 1.13235 0.85943 0.94725 0.92173 1.02699 1.19036 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31 32 33 34 35 36 37 38 39 O O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.288536 -0.213331 -0.413763 -0.428266 -0.448452 -0.418335 -0.210148 -0.325887 -0.411012 -0.077515 -0.114559 -0.171959 -0.203184 -0.064139 0.293279 -0.352230 0.115925 0.110728 0.048427 -0.564466 -0.090439 0.251189 -0.524762 0.274879 0.236690 0.204183 0.272779 0.214907 0.195706 0.225473 0.361416 0.336371 0.303318 0.380005 0.382561 0.377801 0.242937 0.244755 0.247654 0.00000 7.16698729e-01 2.20911063e+00 5.15878555e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8217 5.6150 0.1311 5.9046 -114.1051 -164.9965 -129.1331 21.7684 12.4716 6.3591 21.9731 -28.9183 6.9451 21.7684 12.4716 6.3591 36.9601 51.3476 -10.9147 73.0789 42.6881 -21.9461 -2.5970 -0.3879 24.5223 3.3021 -6077.6747 -3724.0773 -330.2014 353.4961 229.8913 227.5824 26.2064 -14.8243 0.0345 -1576.6676 -1070.8364 -575.6661 92.0912 15.2193 1.9798 0 -1218.6037094 6.736E-9 5.898E-5 16.3364822,-21.5000128,5.1635305,16.1842908,9.2723383,4.7278269 C01 [X(C14H16O9)] 0.7166987 2.2091106 0.0515879 @ -0.000076734 0.000032101 0.000033782 -0.000059677 -0.000033831 -0.000030650 0.000075350 -0.000077827 0.000015751 -0.000015241 0.000018499 0.000093438 -0.000023132 0.000102171 -0.000084125 -0.000130137 0.000072583 0.000004013 0.000059391 -0.000166794 -0.000003784 0.000020911 0.000116384 0.000044450 0.000096066 -0.000073389 0.000021364 -0.000055185 -0.000087409 0.000036548 0.000187089 0.000001630 -0.000030486 0.000020053 0.000032577 0.000026953 0.000001829 -0.000001886 -0.000079641 0.000067000 -0.000006675 0.000034755 -0.000087992 0.000099023 0.000003454 -0.000069147 -0.000022720 0.000026657 0.000008926 0.000033307 0.000008445 -0.000025526 0.000158124 0.000015853 0.000022674 -0.000152557 -0.000065595 0.000045200 -0.000069916 0.000016369 0.000063256 -0.000056580 0.000129215 -0.000129048 0.000053269 -0.000035502 0.000012475 -0.000021651 -0.000165231 0.000018102 0.000038023 0.000001664 -0.000046440 -0.000002797 -0.000018851 0.000008707 0.000016931 -0.000043543 -0.000027131 0.000004099 0.000027115 -0.000013079 -0.000020300 -0.000024332 0.000012754 -0.000034563 0.000029248 0.000018433 0.000025592 0.000005731 -0.000083104 0.000036584 0.000014950 -0.000004739 -0.000010813 -0.000065698 -0.000021567 -0.000008702 -0.000007092 0.000069490 -0.000031684 0.000021664 0.000090393 0.000046981 0.000006411 0.000000469 0.000045424 -0.000010220 -0.000009786 -0.000025255 0.000036918 -0.000020732 -0.000014049 0.000023095 -0.000000171 -0.000013903 -0.000013091 312.1443999999998 AuxInfo=1/0/N:23,20,16,17,22,14,15,13,19,12,21,11,10,18,5,9,4,6,3,7,8,1,2/CRV:2.3,4.3,5.3,7.3,9.3,11.3,14.3,20.1/rA:39OOOOOOO1OOCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s3s10;s4s12;s1s13;s11;s5s14;s15;s2s7s17;s6s15;s17;s8s19;s9s20s21;s8;s10;s11;s12;s13;s14;s16;s16;s3;s4;s20;s5;s6;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000066065 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H16O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1443999999998 0 1 AuxInfo=1/0/N:23,20,16,17,22,14,15,13,19,12,21,11,10,18,5,9,4,6,3,7,8,1,2/CRV:2.3,4.3,5.3,7.3,9.3,11.3,14.3,20.1/rA:39OOOOOOO1OOCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s3s10;s4s12;s1s13;s11;s5s14;s15;s2s7s17;s6s15;s17;s8s19;s9s20s21;s8;s10;s11;s12;s13;s14;s16;s16;s3;s4;s20;s5;s6;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1678.inp" -scrdir="/scratch/" chk=000066065-Freq.chk nprocshared=8 mem=31GB #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 000066065 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000073 0.017771 0.005145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.461854e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2078.5811617960 262 616 262 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1443999999998 AuxInfo=1/0/N:23,20,16,17,22,14,15,13,19,12,21,11,10,18,5,9,4,6,3,7,8,1,2/CRV:2.3,4.3,5.3,7.3,9.3,11.3,14.3,20.1/rA:39OOOOOOO1OOCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s3s10;s4s12;s1s13;s11;s5s14;s15;s2s7s17;s6s15;s17;s8s19;s9s20s21;s8;s10;s11;s12;s13;s14;s16;s16;s3;s4;s20;s5;s6;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.740783 0.000000 4.150902 2.921258 0.000000 3.781316 4.915384 2.934326 0.000000 2.718256 6.361176 6.225637 4.501194 0.000000 2.755260 5.234955 6.665751 6.459273 3.573778 0.000000 5.507138 2.287731 4.994439 7.203080 8.146559 6.102416 0.000000 5.188645 6.528777 8.545076 8.957263 6.225876 2.760940 6.449976 0.000000 6.482398 6.163130 8.668048 9.928440 8.314736 4.850765 5.123316 2.825633 0.000000 2.423760 1.485670 2.427845 3.825348 5.043648 4.438613 3.590329 6.170176 6.395748 0.000000 1.464314 2.481811 3.794117 4.246061 4.016579 3.012198 4.138348 5.028359 5.761627 1.544652 0.000000 2.897328 2.453439 1.457224 2.471821 5.001919 5.405161 4.738282 7.482524 7.904635 1.529879 2.526621 0.000000 2.447458 3.835135 2.459103 1.476300 3.857853 5.192175 6.083312 7.573587 8.492954 2.538636 2.909531 1.555811 0.000000 1.483323 4.277796 3.829091 2.513814 2.443897 3.984819 6.353311 6.586735 7.920859 2.933929 2.427205 2.575548 1.540221 0.000000 2.449195 2.905376 4.921510 5.720353 4.803928 2.467157 3.691069 3.739082 4.252296 2.496689 1.511732 3.854245 4.326338 3.767255 0.000000 2.366637 5.726474 5.037799 3.169982 1.461123 4.287132 7.736660 6.931186 8.665898 4.313043 3.701399 3.969330 2.608610 1.533080 4.794160 0.000000 3.698681 2.493914 5.054792 6.502200 6.202264 3.743523 2.431501 4.213221 3.712179 2.789931 2.517754 4.283008 5.136509 4.909808 1.428750 6.063774 0.000000 4.262373 1.411404 4.247139 6.191668 6.911859 5.011542 1.246324 5.714391 4.913200 2.458510 2.911325 3.758574 4.982465 5.152724 2.554700 6.507919 1.506407 0.000000 2.929653 4.318396 6.192909 6.611302 4.623519 1.400960 4.844748 2.444706 3.742152 3.806441 2.584313 5.061588 5.228341 4.339405 1.414406 5.002991 2.438917 3.828540 0.000000 4.881493 3.755172 6.368760 7.893806 7.212379 4.243895 2.851625 3.735807 2.428622 4.173153 3.839861 5.681479 6.502882 6.198147 2.486779 7.232829 1.414015 2.486416 2.846622 0.000000 4.298723 5.132274 7.277365 7.964876 5.893351 2.417162 5.054883 1.426129 2.438445 4.883151 3.863289 6.267906 6.550531 5.737462 2.445130 6.346133 2.787268 4.289512 1.416829 2.433590 0.000000 5.121110 4.923443 7.372481 8.541146 7.078592 3.725436 4.247281 2.454245 1.395691 5.049383 4.366065 6.543621 7.112688 6.544960 2.856708 7.351606 2.431472 3.783372 2.471246 1.405834 1.413566 0.000000 5.615893 7.244733 8.961709 9.350491 6.482761 3.443889 7.256916 1.497440 3.463926 6.721886 5.721127 8.012523 7.947090 7.022045 4.518524 7.145892 5.004595 6.489631 3.293201 4.525857 2.436868 3.290148 0.000000 2.658007 2.118638 2.607591 4.203098 5.267914 4.596313 3.845736 6.102396 6.261799 1.107526 2.176791 2.168032 2.848746 3.345555 2.737690 4.481493 2.930003 2.770071 3.910207 4.153479 4.850382 4.975587 6.422052 0.000000 2.113841 2.752552 4.125784 4.281581 4.143641 3.355011 4.369709 5.468350 6.233791 2.184653 1.115888 2.746546 3.196919 2.593368 2.171609 3.944522 3.053355 3.261337 3.093865 4.334267 4.362384 4.866251 6.360209 3.097677 0.000000 3.387738 2.629070 2.127982 2.674547 5.268406 5.687545 4.827603 7.824006 8.232901 2.161653 2.817030 1.116381 2.185960 2.899718 4.176117 4.364896 4.581630 3.949248 5.383212 5.983812 6.609041 6.872957 8.525696 3.079518 2.575757 0.000000 2.751448 4.233324 2.589468 2.041318 4.122871 5.449709 6.384121 7.680192 8.578984 2.870249 3.401938 2.172051 1.104155 2.178160 4.621733 2.789797 5.379061 5.290143 5.455865 6.668362 6.693963 7.240828 7.851758 2.740356 3.966124 3.080880 0.000000 2.121800 4.424921 4.248758 2.786758 2.685042 4.150431 6.449873 6.807468 8.150368 3.322979 2.631203 2.882659 2.198318 1.116029 3.993200 2.176586 5.123040 5.303916 4.556778 6.417329 5.969827 6.775422 7.441377 4.010130 2.300548 2.763708 3.107584 0.000000 2.631899 5.921738 5.049540 3.482009 2.134719 4.553586 7.886044 6.989065 8.668572 4.443198 4.034614 4.197300 2.811026 2.168043 4.987459 1.111192 6.185578 6.660061 5.175335 7.294507 6.424259 7.394669 6.984831 4.334012 4.537327 4.831502 2.537380 3.093155 0.000000 3.354182 6.419851 5.372340 2.959134 2.069145 5.285915 8.532833 7.974140 9.726583 5.048491 4.565739 4.405045 2.943137 2.184992 5.774425 1.101458 7.013307 7.330690 6.038350 8.232598 7.401085 8.399920 8.211555 5.293071 4.645526 4.665582 3.200231 2.518717 1.801657 0.000000 4.652181 3.841358 0.993423 2.469150 6.383808 7.297397 5.935875 9.341371 9.607816 3.277742 4.492631 1.992978 2.528126 4.024044 5.743290 5.089274 5.987531 5.202099 6.962607 7.325272 8.116297 8.292605 9.738794 3.484985 4.716833 2.438293 2.668803 4.396532 5.123732 5.222350 0.000000 4.019676 5.027120 3.387416 0.993122 4.587099 6.541411 7.285808 9.102357 10.098985 4.086334 4.339341 2.727256 2.031385 2.678653 5.850510 3.442557 6.648415 6.306973 6.735527 8.053245 8.115392 8.703734 9.633208 4.681684 4.115072 2.511342 2.879115 2.531032 4.016560 3.127204 2.947896 0.000000 5.827617 4.062941 6.757173 8.580051 8.248355 5.333461 2.528087 4.627979 2.681994 4.772570 4.693337 6.245864 7.229737 7.080783 3.469469 8.190274 2.176277 2.667078 3.937574 1.092504 3.431750 2.178435 5.364841 4.732230 5.134022 6.515289 7.382484 7.284980 8.233888 9.166978 7.737848 8.738733 0.000000 2.194603 5.864592 6.133903 4.867062 0.996968 2.588633 7.474657 5.236640 7.330980 4.608861 3.422778 4.864228 3.948955 2.491447 3.978364 1.992703 5.396803 6.245963 3.663035 6.321408 4.905102 6.114023 5.530473 4.798120 3.654703 5.176371 4.194715 2.786571 2.466937 2.874238 6.444882 4.980605 7.377461 0.000000 3.735302 6.109028 7.653012 7.417393 4.171132 0.997662 6.751817 2.196376 4.695771 5.396525 3.979072 6.399724 6.171985 4.922027 3.255172 5.074402 4.373821 5.741462 1.946545 4.599076 2.393063 3.792585 2.910685 5.516258 4.260945 6.660538 6.402888 5.044627 5.316057 6.042934 8.293515 7.482280 5.666136 3.213713 0.000000 6.738467 6.874175 9.312565 10.336004 8.287398 4.748156 5.999771 2.315825 0.994543 6.974775 6.163132 8.451270 8.905701 8.182650 4.663422 8.796050 4.384601 5.694100 3.866674 3.236561 2.462444 1.959633 2.961334 6.863271 6.594171 8.764563 9.002225 8.385734 8.818608 9.856755 10.223088 10.485504 3.628578 7.291579 4.392199 0.000000 6.110650 7.278174 9.066056 9.764814 7.281452 4.233152 7.047412 2.146982 3.015672 6.881543 6.081911 8.254625 8.319699 7.562462 4.784109 7.788705 4.983742 6.405754 3.768335 4.298507 2.721160 3.108003 1.104691 6.467773 6.808662 8.830073 8.147232 8.049462 7.539897 8.877977 9.894916 10.106081 4.980038 6.328133 3.850352 2.646271 0.000000 4.929467 6.976518 8.375638 8.584952 5.652046 3.033715 7.311121 2.147818 4.229619 6.252043 5.273252 7.437262 7.208807 6.283390 4.276199 6.268478 4.973792 6.411604 3.113639 4.780938 2.719001 3.752211 1.104768 5.885598 5.997085 8.025968 7.035866 6.805139 6.020067 7.329943 9.094486 8.927213 5.705081 4.740002 2.668728 3.893018 1.806085 0.000000 6.466563 8.280729 9.984386 10.206184 6.990570 4.100094 8.273483 2.082220 4.148711 7.738248 6.653843 8.987418 8.840327 7.815224 5.492661 7.806716 6.026289 7.524008 4.183844 5.501666 3.338130 4.189580 1.099910 7.472932 7.217337 9.465717 8.760399 8.186263 7.670042 8.835242 10.735750 10.460072 6.307442 6.075045 3.364598 3.440101 1.810954 1.811248 0.000000 C14H16O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1443999999998 AuxInfo=1/0/N:23,20,16,17,22,14,15,13,19,12,21,11,10,18,5,9,4,6,3,7,8,1,2/CRV:2.3,4.3,5.3,7.3,9.3,11.3,14.3,20.1/rA:39OOOOOOO1OOCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s10;s3s10;s4s12;s1s13;s11;s5s14;s15;s2s7s17;s6s15;s17;s8s19;s9s20s21;s8;s10;s11;s12;s13;s14;s16;s16;s3;s4;s20;s5;s6;s9;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3740061 0.1847442 0.1285181 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= 14535 NPrTT= 75222 LenC2= 12508 LenP2D= 39715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.15D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1218.23085160889 -1218.08891663783 0.141934971059 -1218.44006946374 -0.351152825905 -1218.49008239129 -0.050012927555 -1218.59846694764 -0.108384556352 -1218.60270441254 -0.004237464898 -1218.60343931203 -0.000734899491 -1218.60360216405 -0.000162852015 -1218.60361688403 -0.000014719983 -1218.60368163144 -0.000064747413 -1218.60368135312 0.000000278325 -1218.60368199541 -0.000000642288 -1218.60368211265 -0.000000117244 -1218.60368213343 -0.000000020776 -1218.60368213655 -0.000000003120 -1218.60368213675 -0.000000000205 -1218.60368213680 -0.000000000045 -1218.60368213675 0.000000000048 -1218.60368214 18 1.213257462627e+03 -7.012936972374e+03 2.502494665814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846083. IVT= 228660 IEndB= 228660 NGot= 4160749568 MDV= 3566999078 LenX= 3566999078 LenY= 3566929993 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629039. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 4.08D+02 7.49D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.54D+02 1.45D+00. 117 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 6.63D-01 5.44D-02. 117 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 5.04D-04 1.44D-03. 94 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 7.53D-08 2.01D-05. 15 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 6.83D-12 2.55D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 3.91D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 580 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.477 1.807 207.519 -6.238 0.509 107.952 404.970 -11.226 407.019 -16.604 10.555 187.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2960.400S 2017-05-31T02:04:04.000+02:00 -18.83234 -18.81974 -18.81675 -18.81088 -18.79808 -18.79635 -18.77119 -18.76403 -18.75361 -10.03829 -10.00347 -9.99869 -9.99083 -9.99033 -9.98324 -9.98070 -9.98015 -9.97943 -9.97713 -9.95247 -9.95238 -9.94977 -9.92888 -1.01639 -1.01206 -0.99870 -0.98192 -0.97902 -0.96455 -0.94641 -0.93649 -0.92149 -0.81526 -0.75190 -0.73999 -0.72160 -0.70477 -0.66994 -0.64639 -0.62580 -0.60328 -0.57541 -0.57168 -0.56250 -0.55157 -0.53046 -0.51874 -0.49500 -0.48688 -0.48576 -0.46761 -0.46233 -0.45431 -0.44890 -0.44476 -0.42959 -0.42522 -0.41531 -0.40992 -0.39801 -0.39319 -0.39039 -0.38481 -0.37274 -0.37030 -0.36272 -0.36068 -0.35481 -0.35027 -0.33896 -0.33426 -0.32228 -0.31294 -0.30138 -0.29508 -0.29119 -0.28332 -0.27920 -0.26475 -0.26190 -0.24294 -0.23562 -0.23155 -0.22887 -0.21935 -0.21644 -0.10127 -0.05480 -0.02835 -0.01060 -0.00626 0.01646 0.03381 0.03857 0.04946 0.06111 0.06770 0.07377 0.07581 0.08196 0.09202 0.09675 0.10666 0.10722 0.11431 0.12057 0.12900 0.13471 0.13623 0.14127 0.14822 0.15434 0.15633 0.16096 0.16400 0.17470 0.17602 0.18665 0.18911 0.19585 0.20660 0.21002 0.22828 0.23017 0.23388 0.24492 0.24797 0.25659 0.26500 0.26889 0.27252 0.27823 0.28223 0.29364 0.30411 0.31309 0.31911 0.32210 0.32982 0.33328 0.35414 0.35705 0.36121 0.37178 0.37794 0.38273 0.38679 0.38940 0.39455 0.39862 0.40209 0.41561 0.42357 0.43151 0.43623 0.44746 0.45037 0.45903 0.46299 0.48383 0.50809 0.51471 0.52611 0.53669 0.54413 0.55550 0.56073 0.56812 0.58090 0.59754 0.61264 0.62601 0.64769 0.66179 0.66676 0.68453 0.69902 0.70805 0.71720 0.72637 0.76148 0.76342 0.77749 0.78618 0.78906 0.79876 0.80869 0.83316 0.84441 0.84807 0.85887 0.86603 0.86987 0.87719 0.88522 0.89519 0.90873 0.91325 0.91893 0.93854 0.94963 0.95825 0.95923 0.97583 0.98237 1.00313 1.01137 1.01889 1.03139 1.04914 1.05768 1.06633 1.08724 1.09758 1.10794 1.11406 1.13007 1.14292 1.15005 1.16945 1.19205 1.20463 1.22715 1.24748 1.26749 1.29696 1.33287 1.36775 1.41733 1.51006 1.64653 1.65854 1.66585 1.69226 1.71670 1.76268 1.77535 1.78762 1.80938 22.26606 22.44835 22.47431 22.48782 22.51931 22.54230 22.57549 22.58554 22.60294 22.62652 22.64283 22.66707 22.70667 22.77552 41.46183 41.48611 41.49863 41.50098 41.51902 41.52395 41.54033 41.54563 41.56664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.288532 -0.213326 -0.413776 -0.428287 -0.448443 -0.418326 -0.210163 -0.325888 -0.411016 -0.077448 -0.114551 -0.171962 -0.202989 -0.064296 0.293337 -0.352246 0.115807 0.110727 0.048482 -0.564516 -0.090447 0.251230 -0.524698 0.274866 0.236691 0.204153 0.272739 0.214948 0.195713 0.225481 0.361415 0.336365 0.303328 0.379986 0.382561 0.377782 0.242916 0.244744 0.247638 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O O O C C C C C C C C C C C C C C -0.288532 -0.213326 -0.052361 -0.091922 -0.068457 -0.035764 -0.210163 -0.325888 -0.033234 0.197418 0.122140 0.032191 0.069750 0.150652 0.293337 0.068947 0.115807 0.110727 0.048482 -0.261188 -0.090447 0.251230 0.210600 0.00000 -8.32953896e-01 -2.16825419e+00 3.83260481e-02 2.42477184e+02 1.80650463e+00 2.07519297e+02 -6.23778459e+00 5.09021617e-01 1.07952179e+02 -6.3398 -0.0004 -0.0001 0.0005 2.8291 6.1432 33.4862 44.3440 64.3231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4501 44.3235 64.3089 78.7595 80.2400 87.3401 114.6512 130.8413 143.4052 153.5686 171.5214 184.3353 196.6353 223.8276 234.6058 253.7389 271.3322 277.1220 295.9599 302.1875 313.7993 332.6224 338.1550 388.9803 402.4178 416.6133 418.7917 447.6736 465.8334 489.8538 510.4233 513.0532 539.2255 552.4203 560.8689 563.9747 577.0684 588.3415 594.1652 633.7117 660.2092 671.6810 717.8770 731.3124 767.8315 828.1636 871.2220 889.4209 897.8774 930.9046 966.0815 972.3826 989.6431 1002.2536 1016.4457 1023.4060 1038.9623 1053.8021 1062.4039 1086.4383 1099.9204 1106.2600 1112.5994 1126.6624 1139.6898 1150.5226 1177.1711 1182.1737 1194.5282 1204.4937 1222.6964 1229.0825 1254.1341 1258.8661 1273.5446 1305.4632 1308.8610 1328.2235 1331.8336 1338.3264 1350.1962 1358.5814 1369.0671 1389.5968 1400.4512 1402.0753 1426.8526 1445.3113 1458.1918 1466.0081 1472.6280 1493.3304 1586.5510 1628.2376 1653.7443 2904.5341 2916.0177 2924.0728 2963.5856 2984.0518 3026.2013 3065.2301 3085.0225 3093.2020 3135.0629 3185.0513 3457.0572 3477.9975 3508.2007 3529.8429 3532.0294 6.5701 5.0683 4.6703 6.8919 5.0606 5.6740 5.4278 8.2984 1.8370 1.5616 6.3114 4.8807 4.5579 5.5137 5.7499 7.3835 5.7472 5.7551 5.1553 4.8655 4.4088 2.2223 2.0065 6.0876 4.2571 6.0300 5.2061 1.1885 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