Gaussian 09 GINC-KIMIK2031 CBGUSER 000274504 EM64L-G09RevD.01 10-Mar-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 312.1443999999998 0 1 AuxInfo=1/0/N:12,13,14,15,16,17,10,11,18,19,20,21,22,23,4,5,6,7,8,9,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:37OOOO1O1O1O1O1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s10;s11;s11;s10;s11;s1s4s12;s1s5s13;s2s6s14;s2s7s15;s3s8s16;s3s9s17;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15913.inp" -scrdir="/scratch/" chk=000274504.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274504 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 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 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 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 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 1 1 2 2 3 3 4 5 6 7 8 9 10 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 20 21 22 23 18 19 20 21 22 23 12 13 16 24 14 15 17 25 18 26 27 19 28 29 20 30 31 21 32 33 22 34 35 23 36 37 1.4059 1.4048 1.412 1.3974 1.4089 1.4 1.1978 1.1975 1.1961 1.2023 1.1925 1.1927 1.5331 1.5332 1.5389 1.1226 1.5349 1.5358 1.5423 1.1217 1.4984 1.1127 1.1223 1.4988 1.1182 1.1133 1.5006 1.1155 1.1148 1.4992 1.1148 1.1144 1.502 1.1109 1.1224 1.5066 1.1131 1.1156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 20 22 12 12 12 13 13 16 14 14 14 15 15 17 10 10 10 18 18 26 10 10 10 19 19 28 11 11 11 20 20 30 11 11 11 21 21 32 10 10 10 22 22 34 11 11 11 23 23 36 1 1 4 1 1 5 2 2 6 2 2 7 3 3 8 3 3 9 1 2 3 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 19 21 23 13 16 24 16 24 24 15 17 25 17 25 25 18 26 27 26 27 27 19 28 29 28 29 29 20 30 31 30 31 31 21 32 33 32 33 33 22 34 35 34 35 35 23 36 37 36 37 37 4 12 12 5 13 13 6 14 14 7 15 15 8 16 16 9 17 17 125.6765 125.1287 129.5163 109.8652 110.1497 108.0818 111.3103 108.7023 108.6524 108.4845 110.0124 108.9696 112.5041 108.4911 108.3141 112.6042 111.6335 110.0963 108.8738 109.1442 104.125 112.2676 110.5811 111.4527 109.5104 108.7226 103.9643 113.5115 110.3476 111.062 108.5604 108.9523 103.9428 112.3882 111.1416 110.4969 109.0627 109.1697 104.2506 110.729 111.7486 109.4747 109.3233 110.2317 105.1962 112.0392 110.2309 110.6512 108.5786 109.496 105.624 114.606 117.4993 127.8923 114.8183 117.151 128.0244 114.3712 117.6174 128.0112 115.2159 117.0674 127.7132 123.0252 105.3216 131.6451 123.7348 105.4943 130.7167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 21 21 20 20 23 23 22 22 13 13 13 16 16 16 24 24 24 12 12 12 16 16 16 24 24 24 12 12 12 13 13 13 24 24 24 15 15 15 17 17 17 25 25 25 14 14 14 17 17 17 25 25 25 14 14 14 15 15 15 25 25 25 10 10 26 26 27 27 10 10 28 28 29 29 11 11 30 30 31 31 11 11 32 32 33 33 10 10 34 34 35 35 11 11 36 36 37 37 1 1 1 1 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 4 12 5 13 6 14 7 15 8 16 9 17 18 26 27 18 26 27 18 26 27 19 28 29 19 28 29 19 28 29 22 34 35 22 34 35 22 34 35 20 30 31 20 30 31 20 30 31 21 32 33 21 32 33 21 32 33 23 36 37 23 36 37 23 36 37 1 4 1 4 1 4 1 5 1 5 1 5 2 6 2 6 2 6 2 7 2 7 2 7 3 8 3 8 3 8 3 9 3 9 3 9 -178.2414 1.2484 179.5028 0.3429 178.1449 -1.7479 177.8313 -2.7969 13.5939 -167.3308 7.0704 -175.3519 -52.7887 70.0366 -174.8344 -175.7574 -52.9321 62.1969 65.6761 -171.4987 -56.3696 54.3159 176.9486 -67.9316 176.5984 -60.7689 54.3509 -63.7653 58.8675 173.9873 -162.2128 75.6541 -40.476 75.6692 -46.464 -162.594 -43.9968 -166.1299 77.74 51.7542 -70.3572 174.9213 -71.6993 166.1894 51.4679 169.6926 47.5812 -67.1402 -56.0801 -178.6286 66.1368 65.8631 -56.6854 -171.9199 -174.3225 63.129 -52.1056 173.1282 -65.8399 50.6246 52.0553 173.0873 -70.4482 -67.8616 53.1703 169.6348 25.8188 -154.769 -98.5398 80.8724 148.4011 -32.1867 -28.8169 152.151 -152.0528 28.9151 94.9672 -84.0649 -24.0979 156.0261 99.0004 -80.8755 -148.4151 31.7089 32.7247 -147.9937 156.4391 -24.2794 -90.241 89.0406 112.6028 -68.4348 -123.8562 55.1063 -8.6882 170.2743 -90.919 86.4231 147.0994 -35.5585 32.2388 -150.4191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11786 LenP2D= 37494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.87D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00147 0.00315 0.00409 0.00637 0.00663 0.00777 0.00857 0.01001 0.01203 0.01314 0.01459 0.02327 0.02524 0.02833 0.03015 0.03427 0.03825 0.03900 0.04084 0.04113 0.04261 0.04329 0.04466 0.04556 0.04788 0.04853 0.04895 0.05046 0.05356 0.05388 0.05550 0.05606 0.06039 0.06371 0.07327 0.08913 0.09317 0.09435 0.09603 0.09657 0.09738 0.09846 0.10200 0.11059 0.11528 0.12743 0.13067 0.15130 0.15582 0.17366 0.17684 0.21045 0.21212 0.22169 0.23344 0.23813 0.24255 0.24816 0.24948 0.25017 0.25033 0.25135 0.25428 0.26231 0.26718 0.28101 0.28148 0.28432 0.28661 0.29046 0.29356 0.31107 0.31230 0.31306 0.31349 0.31409 0.31435 0.31617 0.31868 0.32004 0.32039 0.32074 0.32165 0.32178 0.32274 0.32333 0.32373 0.32462 0.32512 0.32805 0.34869 0.39929 0.42190 0.43325 0.43900 0.44249 0.45181 0.64543 0.88809 1.03874 1.05997 1.06560 1.07744 1.08611 RFO step: Lambda=-3.50403786D-07. 1 2 3 0.00158057 0.00000215 0.00000000 0.00000105 0.00000040 0.00000040 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 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 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 2.73131 2.72531 2.74282 2.71431 2.74871 2.71915 2.33394 2.33524 2.33093 2.33877 2.33286 2.33814 2.91344 2.91955 2.94062 2.08993 2.91890 2.92474 2.95714 2.08762 2.87749 2.09670 2.08549 2.87250 2.08392 2.09726 2.88393 2.09484 2.08546 2.87053 2.08119 2.09518 2.86424 2.08734 2.08700 2.87097 2.08621 2.08499 2.17411 2.17179 2.18196 1.91783 1.91849 1.87644 1.95213 1.91244 1.88468 1.88784 1.92014 1.90152 1.98677 1.88245 1.88341 1.98951 1.93037 1.93531 1.86821 1.86502 1.86984 1.95400 1.96808 1.91563 1.87306 1.88615 1.86283 1.98100 1.91990 1.96229 1.86925 1.86701 1.85783 1.96343 1.96583 1.90326 1.88259 1.88324 1.86104 1.95307 1.92532 1.89363 1.88869 1.89495 1.90762 1.95640 1.89040 1.93017 1.88677 1.90070 1.89809 2.04496 2.05175 2.18647 2.05038 2.02945 2.20333 2.04258 2.04748 2.19312 2.05329 2.02665 2.20319 2.15182 1.88564 2.24536 2.16862 1.88788 2.22321 -3.01504 0.12729 -3.13012 0.01830 3.06210 -0.07685 3.12403 -0.02747 0.41621 -2.75210 0.33507 -2.89030 -0.86683 1.23911 -2.97228 -3.02241 -0.91646 1.15533 1.21343 -2.96382 -0.89202 1.00683 3.12123 -1.08770 -3.14059 -1.02619 1.04806 -1.05123 1.06317 3.13742 -2.96826 1.21122 -0.87791 1.17954 -0.92417 -3.01330 -0.92605 -3.02976 1.16429 0.92447 -1.16938 3.04667 -1.25544 2.93390 0.86676 2.96637 0.87252 -1.19462 -1.03171 3.11924 1.05689 1.10805 -1.02419 -3.08654 -3.08588 1.06507 -0.99728 2.99369 -1.20935 0.86903 0.87176 2.95190 -1.25291 -1.21696 0.86318 2.94156 0.31717 -2.82362 -1.82315 1.31924 2.46147 -0.67933 -0.59269 2.55640 -2.76112 0.38797 1.51899 -1.61510 -0.39599 2.74850 1.72639 -1.41230 -2.57056 0.57393 0.59676 -2.55571 2.77541 -0.37706 -1.50342 1.62729 1.35506 -1.81514 -2.80323 0.30976 -0.73451 2.37848 -1.66157 1.39286 2.53935 -0.68940 0.47989 -2.74887 -0.00002 0.00003 0.00005 -0.00005 -0.00012 0.00006 -0.00004 -0.00004 -0.00002 0.00004 0.00011 0.00001 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00005 -0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00009 -0.00001 0.00000 -0.00009 0.00000 0.00000 -0.00002 0.00000 0.00005 0.00001 -0.00004 0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00005 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00006 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00008 -0.00001 -0.00017 0.00017 -0.00003 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 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-0.00027 -0.00015 0.00043 -0.00024 0.00126 -0.00148 -0.00068 -0.00107 -0.00069 0.00000 0.00057 0.00303 0.00298 -0.00052 -0.00039 0.00051 0.00043 0.00029 0.00034 0.00026 0.00012 0.00060 0.00052 0.00038 -0.00001 -0.00018 -0.00002 -0.00007 -0.00024 -0.00008 -0.00007 -0.00024 -0.00008 0.00104 0.00098 0.00079 0.00092 0.00085 0.00066 0.00084 0.00077 0.00058 -0.00032 -0.00025 -0.00036 -0.00034 -0.00028 -0.00038 -0.00042 -0.00036 -0.00046 0.00018 -0.00004 0.00002 0.00029 0.00007 0.00013 0.00024 0.00002 0.00008 -0.00179 -0.00163 -0.00155 -0.00196 -0.00180 -0.00172 -0.00179 -0.00163 -0.00155 -0.00114 0.00050 -0.00110 0.00053 -0.00091 0.00072 0.00007 0.00094 0.00018 0.00106 0.00021 0.00109 0.00055 0.00097 0.00054 0.00096 0.00058 0.00100 -0.00034 0.00029 -0.00023 0.00040 -0.00026 0.00037 0.00029 0.00023 0.00026 0.00019 0.00064 0.00057 -0.00195 -0.00186 -0.00214 -0.00205 -0.00198 -0.00189 2.73135 2.72540 2.74295 2.71416 2.74861 2.71927 2.33391 2.33520 2.33090 2.33880 2.33293 2.33813 2.91338 2.91945 2.94082 2.08991 2.91886 2.92475 2.95705 2.08760 2.87740 2.09674 2.08550 2.87246 2.08391 2.09727 2.88387 2.09483 2.08545 2.87058 2.08125 2.09517 2.86402 2.08729 2.08698 2.87088 2.08623 2.08497 2.17407 2.17183 2.18165 1.91795 1.91828 1.87641 1.95231 1.91247 1.88458 1.88799 1.92018 1.90147 1.98668 1.88232 1.88348 1.98966 1.93033 1.93538 1.86809 1.86506 1.86971 1.95394 1.96807 1.91580 1.87297 1.88610 1.86286 1.98101 1.91993 1.96228 1.86918 1.86698 1.85791 1.96347 1.96580 1.90326 1.88274 1.88310 1.86101 1.95282 1.92532 1.89348 1.88887 1.89495 1.90785 1.95640 1.89052 1.93028 1.88684 1.90045 1.89804 2.04490 2.05170 2.18658 2.05032 2.02944 2.20340 2.04249 2.04751 2.19318 2.05329 2.02663 2.20322 2.15155 1.88578 2.24550 2.16835 1.88773 2.22364 -3.01528 0.12854 -3.13160 0.01761 3.06103 -0.07754 3.12403 -0.02690 0.41925 -2.74912 0.33456 -2.89070 -0.86632 1.23954 -2.97199 -3.02206 -0.91620 1.15545 1.21402 -2.96330 -0.89165 1.00683 3.12105 -1.08772 -3.14066 -1.02643 1.04798 -1.05130 1.06293 3.13734 -2.96722 1.21220 -0.87713 1.18046 -0.92332 -3.01264 -0.92521 -3.02899 1.16488 0.92415 -1.16963 3.04631 -1.25578 2.93362 0.86638 2.96594 0.87216 -1.19508 -1.03153 3.11920 1.05691 1.10834 -1.02411 -3.08640 -3.08564 1.06509 -0.99720 2.99190 -1.21099 0.86747 0.86980 2.95010 -1.25463 -1.21875 0.86155 2.94001 0.31603 -2.82313 -1.82425 1.31977 2.46056 -0.67861 -0.59263 2.55734 -2.76094 0.38903 1.51920 -1.61402 -0.39544 2.74947 1.72693 -1.41134 -2.56999 0.57493 0.59642 -2.55542 2.77518 -0.37666 -1.50369 1.62766 1.35535 -1.81491 -2.80297 0.30995 -0.73388 2.37905 -1.66352 1.39100 2.53721 -0.69146 0.47791 -2.75076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000031 0.006905 0.001581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.040659e-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 1 1 2 2 3 3 4 5 6 7 8 9 10 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 20 21 22 23 18 19 20 21 22 23 12 13 16 24 14 15 17 25 18 26 27 19 28 29 20 30 31 21 32 33 22 34 35 23 36 37 1.4453 1.4422 1.4514 1.4364 1.4546 1.4389 1.2351 1.2358 1.2335 1.2376 1.2345 1.2373 1.5417 1.545 1.5561 1.1059 1.5446 1.5477 1.5649 1.1047 1.5227 1.1095 1.1036 1.5201 1.1028 1.1098 1.5261 1.1085 1.1036 1.519 1.1013 1.1087 1.5157 1.1046 1.1044 1.5192 1.104 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 18 20 22 12 12 12 13 13 16 14 14 14 15 15 17 10 10 10 18 18 26 10 10 10 19 19 28 11 11 11 20 20 30 11 11 11 21 21 32 10 10 10 22 22 34 11 11 11 23 23 36 1 1 4 1 1 5 2 2 6 2 2 7 3 3 8 3 3 9 1 2 3 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 19 21 23 13 16 24 16 24 24 15 17 25 17 25 25 18 26 27 26 27 27 19 28 29 28 29 29 20 30 31 30 31 31 21 32 33 32 33 33 22 34 35 34 35 35 23 36 37 36 37 37 4 12 12 5 13 13 6 14 14 7 15 15 8 16 16 9 17 17 124.5675 124.4344 125.0169 109.8834 109.9214 107.5119 111.8489 109.5747 107.9845 108.1655 110.0158 108.9493 113.8333 107.8566 107.9114 113.9907 110.6018 110.8849 107.0405 106.8576 107.134 111.9559 112.7627 109.7573 107.3185 108.0685 106.7321 113.5031 110.0024 112.4307 107.1 106.9719 106.446 112.496 112.6337 109.049 107.8642 107.9019 106.6298 111.9028 110.3127 108.4969 108.2138 108.5728 109.2985 112.0937 108.3119 110.5905 108.1042 108.9018 108.7524 117.1677 117.5567 125.2756 117.4783 116.2787 126.2416 117.0312 117.3119 125.6566 117.6451 116.1184 126.2337 123.2901 108.0393 128.6498 124.2528 108.1675 127.3807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 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 19 19 18 18 21 21 20 20 23 23 22 22 13 13 13 16 16 16 24 24 24 12 12 12 16 16 16 24 24 24 12 12 12 13 13 13 24 24 24 15 15 15 17 17 17 25 25 25 14 14 14 17 17 17 25 25 25 14 14 14 15 15 15 25 25 25 10 10 26 26 27 27 10 10 28 28 29 29 11 11 30 30 31 31 11 11 32 32 33 33 10 10 34 34 35 35 11 11 36 36 37 1 1 1 1 2 2 2 2 3 3 3 3 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 4 12 5 13 6 14 7 15 8 16 9 17 18 26 27 18 26 27 18 26 27 19 28 29 19 28 29 19 28 29 22 34 35 22 34 35 22 34 35 20 30 31 20 30 31 20 30 31 21 32 33 21 32 33 21 32 33 23 36 37 23 36 37 23 36 37 1 4 1 4 1 4 1 5 1 5 1 5 2 6 2 6 2 6 2 7 2 7 2 7 3 8 3 8 3 8 3 9 3 9 3 -172.7489 7.2929 -179.3425 1.0483 175.4454 -4.403 178.9937 -1.5738 23.8472 -157.6839 19.1983 -165.6022 -49.6656 70.9959 -170.299 -173.1711 -52.5096 66.1955 69.5241 -169.8144 -51.1093 57.6873 178.8335 -62.3208 -179.9426 -58.7964 60.0494 -60.2309 60.9153 179.761 -170.0687 69.3976 -50.3008 67.5828 -52.9509 -172.6492 -53.0588 -173.5925 66.7092 52.9683 -67.0004 174.5613 -71.9311 168.1001 49.6618 169.9603 49.9916 -68.4467 -59.1128 178.7192 60.5553 63.4865 -58.6816 -176.8455 -176.8078 61.0241 -57.1398 171.5259 -69.2909 49.7916 49.948 169.1312 -71.7863 -69.7266 49.4566 168.5391 18.1726 -161.7818 -104.4588 75.5868 141.0316 -38.9228 -33.9589 146.4709 -158.2007 22.2291 87.0316 -92.5386 -22.6887 157.4775 98.9151 -80.9187 -147.2825 32.8838 34.1919 -146.4314 159.0195 -21.6037 -86.1399 93.2368 77.639 -103.9999 -160.6132 17.7479 -42.0844 136.2767 -95.2008 79.8053 145.494 -39.5 27.4956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 312.1443999999998 AuxInfo=1/0/N:12,13,14,15,16,17,10,11,18,19,20,21,22,23,4,5,6,7,8,9,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:37OOOO1O1O1O1O1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s10;s11;s11;s10;s11;s1s4s12;s1s5s13;s2s6s14;s2s7s15;s3s8s16;s3s9s17;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.566853 0.000000 6.075381 3.934453 0.000000 2.193969 6.872766 6.611563 0.000000 2.195383 8.913629 6.489703 4.384797 0.000000 9.761166 2.195033 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0.13494 1.17421 0.81411 0.72219 0.68323 0.90256 0.88068 0.91538 0.15793 0.10009 0.16614 1.17457 0.81389 0.80714 0.23482 0.79934 0.88394 0.78674 0.14282 0.04441 0.12151 1.17457 0.81392 0.80740 0.23304 0.82517 0.80814 0.83793 0.12053 0.09718 0.09228 1.17457 0.81393 0.80693 0.24520 0.79236 0.75378 0.92324 0.06719 0.14581 0.09357 1.17457 0.81392 0.80894 0.23593 0.85623 0.73854 0.87378 0.00823 0.12925 0.11465 1.17462 0.81378 0.81180 0.23742 0.80650 0.84807 0.80502 0.06033 0.09571 0.10465 1.17458 0.81381 0.80748 0.24079 0.84718 0.79062 0.83126 0.06626 0.12560 0.08862 0.50938 0.24486 0.50770 0.22092 0.50209 0.24405 0.49409 0.19108 0.49845 0.20539 0.50185 0.24976 0.50054 0.22694 0.50131 0.22755 0.50367 0.22886 0.50111 0.22727 0.50483 0.25268 0.49790 0.21174 0.50422 0.24738 0.50429 0.23645 7.4883 1.9029 -1.0795 7.8014 -146.2493 -154.2008 -153.1796 -13.1196 33.2523 -17.9004 4.9606 -2.9909 -1.9697 -13.1196 33.2523 -17.9004 262.2796 -90.3259 18.7517 65.5156 49.9823 -49.4224 0.7510 -20.6200 -25.5143 -31.0294 -8376.9625 -2382.4753 -1416.5393 -246.3503 1631.8003 -257.3351 -403.6827 1065.9724 -383.0186 -1805.2423 -1940.1366 -626.4064 -233.3052 283.7671 36.8108 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:12,13,14,15,16,17,10,11,18,19,20,21,22,23,4,5,6,7,8,9,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:37OOOO1O1O1O1O1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s10;s11;s11;s10;s11;s1s4s12;s1s5s13;s2s6s14;s2s7s15;s3s8s16;s3s9s17;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.106959 0.000000 5.699331 4.000207 0.000000 2.290103 6.928132 6.527545 0.000000 2.291631 8.089883 5.848710 4.579534 0.000000 9.368845 2.292473 5.645876 9.178283 10.216826 0.000000 4.889624 2.290079 3.352033 4.694144 6.128741 4.581604 0.000000 5.950717 6.336885 2.368732 7.158221 5.570622 7.941508 5.353840 0.000000 6.712652 5.393902 2.367591 8.084256 6.066003 6.580212 5.131669 3.000288 0.000000 2.852804 5.355229 3.102841 3.727516 3.664253 7.554230 3.339371 3.450839 4.672049 0.000000 7.151285 2.860780 3.296431 7.848241 7.292955 3.717471 3.674401 5.438337 3.276918 5.426109 0.000000 2.538498 5.697127 4.355492 2.452793 4.208284 7.965363 3.474894 4.829211 6.140055 1.541724 6.399680 0.000000 2.516262 6.706552 3.974591 4.167142 2.461441 8.862940 4.737465 3.550910 4.893991 1.544959 6.287906 2.526661 0.000000 8.293922 2.543297 4.508841 8.679636 8.665571 2.458676 4.205238 6.756180 4.706650 6.617338 1.544615 7.388084 7.637121 0.000000 5.807607 2.508293 3.178097 6.386559 6.229919 4.159009 2.462022 5.350850 3.755314 4.392976 1.547704 5.176097 5.331834 2.504362 0.000000 4.367568 5.240714 2.403846 4.975525 4.963435 7.252939 3.646344 2.481641 4.339112 1.556110 5.391185 2.536392 2.568621 6.521923 4.706225 0.000000 7.420334 3.343576 2.396207 8.178421 7.464447 4.144542 4.037761 4.378795 2.474153 5.208388 1.564851 6.335175 6.063009 2.547398 2.607957 4.751804 0.000000 1.445348 6.477146 5.495855 1.235070 3.640142 8.767138 4.188382 5.980769 6.972638 2.569929 7.073337 1.522700 2.940390 8.057335 5.686013 3.919063 7.279780 0.000000 1.442170 7.253416 5.097630 3.633396 1.235754 9.453159 5.176354 4.964270 5.770386 2.540397 6.807238 2.976841 1.520062 8.123342 5.663882 3.923683 6.901540 2.556210 0.000000 8.287787 1.451437 4.640679 8.283686 9.031334 1.233475 3.643613 6.983562 5.518487 6.513709 2.568069 7.029322 7.757543 1.526108 2.930759 6.320139 3.173939 7.790277 8.309827 0.000000 5.746820 1.436350 3.217901 5.809875 6.662194 3.630689 1.237623 5.489200 4.624689 4.123867 2.549876 4.565339 5.396743 2.970414 1.519017 4.283909 3.138370 5.248965 5.852683 2.554896 0.000000 5.263734 5.243980 1.454555 6.237033 5.292980 7.004502 4.139090 1.234497 2.997437 2.545281 4.698115 3.885863 3.125209 5.956264 4.403819 1.515690 3.792286 5.110935 4.502952 6.031065 4.357259 0.000000 6.531091 4.264882 1.438914 7.582402 6.319073 5.517365 4.146288 2.996298 1.237290 4.240163 2.558371 5.579374 4.848784 3.902737 3.007968 3.764084 1.519250 6.543002 5.801407 4.476840 3.604702 2.566746 0.000000 3.031107 4.565777 2.740245 3.935495 3.762315 6.763934 2.601671 3.731610 4.168110 1.105945 4.479170 2.150849 2.180579 5.671494 3.346526 2.169637 4.488708 2.870420 2.789985 5.662529 3.230260 2.715208 3.675675 0.000000 7.422056 3.910071 3.888699 8.364325 7.262299 4.584367 4.542752 5.758507 3.162934 5.923536 1.104719 7.003599 6.557202 2.171281 2.159711 6.009178 2.175428 7.548278 6.958785 3.498574 3.480148 5.182559 2.862136 4.953142 0.000000 3.127109 6.519043 4.923209 2.858107 4.694102 8.739750 4.385999 4.991613 6.773003 2.193573 7.303545 1.109524 2.871663 8.290851 6.169078 2.726281 7.070179 2.130693 3.482346 7.864973 5.490227 4.194158 6.236600 3.078482 7.933566 0.000000 3.342000 4.948648 4.351583 2.647316 5.135428 7.193679 2.774297 5.262532 6.349012 2.192700 6.102640 1.103595 3.490228 6.897741 4.858792 2.839685 6.106247 2.123952 3.930277 6.348549 3.970136 4.171279 5.600118 2.439980 6.833376 1.780573 0.000000 3.390116 6.854063 3.687723 5.203033 2.609570 8.883027 5.125533 2.969080 4.121225 2.218419 5.987645 3.509119 1.102764 7.435906 5.245481 2.846872 5.663089 3.974355 2.127128 7.743849 5.560657 2.829125 4.311503 2.564262 6.122501 3.878054 4.368478 0.000000 2.984628 7.514724 4.639452 4.406741 2.988806 9.671572 5.520648 3.764409 5.656851 2.185825 7.249460 2.785949 1.109825 8.579170 6.338120 2.813705 6.881837 3.262771 2.142139 8.614318 6.272840 3.531009 5.620044 3.098489 7.562022 2.683377 3.830737 1.775528 0.000000 8.499189 3.090272 5.357910 8.867514 8.873432 2.898685 4.626060 7.594985 5.405842 7.154283 2.187717 7.846532 8.116545 1.108544 2.800173 7.262649 3.506150 8.331710 8.413777 2.133721 3.418789 6.774753 4.731575 6.133186 2.446902 8.819532 7.352771 7.943147 9.116454 0.000000 9.257811 3.374769 4.998021 9.703875 9.505899 2.633006 5.171993 7.116344 4.937035 7.429302 2.214623 8.284265 8.411646 1.103578 3.490503 7.172078 2.741774 9.037406 8.992280 2.128409 3.956779 6.445556 4.215307 6.535739 2.598499 9.136618 7.811924 8.119094 9.321124 1.771850 0.000000 4.956080 3.388592 2.765242 5.846297 5.179527 5.195443 2.617116 4.650621 3.235022 3.593777 2.218158 4.549081 4.346133 3.491105 1.101320 4.075907 2.889573 5.010760 4.659144 3.968313 2.132299 3.758831 2.697936 2.531356 2.537860 5.541833 4.453147 4.203312 5.387953 3.804729 4.382109 0.000000 6.002732 2.967152 4.258570 6.522444 6.457284 4.397214 2.990614 6.353598 4.614193 5.081598 2.178248 5.707948 5.931470 2.730845 1.108723 5.619554 3.550232 5.959402 5.999652 3.241205 2.138240 5.418391 4.019165 3.986994 2.462323 6.766191 5.370982 5.894810 6.983135 2.565181 3.775320 1.772307 0.000000 4.684145 6.257901 3.330747 5.254742 5.224478 8.228471 4.652133 2.651550 5.095752 2.198844 6.454518 2.862323 2.768077 7.584625 5.808979 1.104571 5.709905 4.227805 4.198122 7.347587 5.358276 2.136346 4.644732 3.090037 7.048928 2.610716 3.329053 3.100805 2.558109 8.351955 8.191796 5.150469 6.715669 0.000000 4.885575 4.540369 2.496445 5.035925 5.812625 6.522046 3.085243 3.231993 4.764641 2.175222 5.215528 2.678083 3.505693 6.133929 4.532114 1.104391 4.595591 4.156109 4.707314 5.697215 3.785600 2.140867 3.932404 2.526954 5.999359 2.897768 2.533258 3.876663 3.775143 6.908805 6.789306 4.141166 5.457578 1.801686 0.000000 8.413998 4.187937 3.267293 9.262204 8.277757 4.481393 5.124381 4.901545 2.702932 6.201734 2.180157 7.390254 6.945599 2.843332 3.529012 5.664400 1.103975 8.339996 7.803522 3.688556 4.168828 4.543429 2.137582 5.515698 2.416657 8.092894 7.192164 6.430528 7.739186 3.770434 2.607083 3.831448 4.337079 6.553119 5.553555 0.000000 7.602207 2.824425 2.415379 8.084846 7.920467 3.600167 3.742173 4.504470 3.295151 5.210093 2.209184 6.173704 6.269895 2.719533 2.967227 4.557610 1.103327 7.252891 7.209136 2.786757 2.935813 3.788870 2.147434 4.592389 3.091277 6.831484 5.802929 6.014414 6.999430 3.791128 2.907223 3.380273 3.954225 5.481024 4.168148 1.794225 0.000000 0.3719800 0.1560243 0.1301754 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= 245 245 245 246 246 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11876 LenP2D= 37710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.14D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 252 252 252 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1216.79382847582 -1216.93771737673 -0.143888900911 -1217.16986715806 -0.232149781329 -1215.81573323967 1.354133918389 -1217.33803647758 -1.522303237912 -1217.41678030833 -0.078743830753 -1217.44455641795 -0.027776109620 -1217.44628922640 -0.001732808450 -1217.44639389068 -0.000104664276 -1217.44640625566 -0.000012364985 -1217.44641948066 -0.000013224991 -1217.44641788777 0.000001592881 -1217.44642031896 -0.000002431189 -1217.44642036629 -0.000000047328 -1217.44642038688 -0.000000020585 -1217.44642038873 -0.000000001856 -1217.44642038887 -0.000000000139 -1217.44642038890 -0.000000000032 -1217.44642038887 0.000000000036 -1217.44642039 19 1.213708995311e+03 -6.843710419511e+03 2.416233458538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.94614264e+00 7.48639673e-01 -4.24694264e-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 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 -0.003446376 -0.004492016 0.005348130 -0.004544419 -0.001379052 -0.005506527 0.005823260 -0.017779540 -0.019431055 -0.004399674 -0.068399239 -0.016352113 -0.037430757 0.030193921 0.052055957 0.045531565 -0.008915268 -0.052004339 -0.062558384 -0.009998521 -0.005229843 -0.027686240 0.056688698 0.040934420 0.009133964 0.040361097 0.063193276 0.000338329 -0.000667231 0.001171167 0.007638237 -0.001871740 0.013458973 0.017265973 -0.005971930 -0.014619998 0.006680004 0.020101458 0.002922874 0.019209616 0.003107839 0.013151997 -0.006106244 0.000278591 0.021966991 -0.000346496 -0.007023111 -0.020052137 0.015562845 0.012021018 -0.012335819 0.006441173 0.037991255 0.001300713 0.022217954 -0.008123444 -0.030102239 -0.018024260 0.006857727 0.032266808 0.033872149 0.004218215 0.011351481 0.013044702 -0.042544131 -0.037639193 0.003131743 -0.026902774 -0.048167883 -0.004710390 0.001743252 -0.006068151 -0.003834269 -0.001473342 -0.009065864 -0.001856601 0.002105449 0.003469186 -0.009370029 0.004223191 0.005668184 -0.004565222 -0.008107711 -0.001499808 0.001245154 -0.004686659 -0.000550879 -0.004031509 0.001278250 -0.002640833 -0.005882679 -0.003489437 -0.002646437 0.003580516 -0.004530412 -0.006892539 0.001787556 0.001706001 -0.004355470 -0.003482639 -0.000374551 0.005260785 -0.006042573 0.008512047 0.010784642 -0.002539144 -0.004566898 0.003380061 -0.001646833 -0.000091003 0.007475485 0.068399239 0.020683918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1217.47989513528 -1217.47998037850 -0.000085243217 -1217.47998026118 0.000000117320 -1217.48001538121 -0.000035120034 -1217.48000979844 0.000005582773 -1217.48001661950 -0.000006821061 -1217.48001654086 0.000000078642 -1217.48001667867 -0.000000137814 -1217.48001668153 -0.000000002858 -1217.48001668188 -0.000000000349 -1217.48001668195 -0.000000000071 -1217.48001668194 0.000000000014 -1217.48001668 12 1.212161964076e+03 -6.815402355813e+03 2.403103020670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -18.851754 -18.851620 -18.832334 -18.812896 -18.812890 -18.811558 -18.810723 -18.791692 -18.790412 -10.081443 -10.080087 -10.080005 -10.077879 -10.061374 -10.060731 -9.982739 -9.970162 -9.968166 -9.964298 -9.962009 -9.954557 -9.949862 -9.948669 -1.061907 -1.060538 -1.041165 -1.021408 -1.018597 -1.001491 -0.972065 -0.971633 -0.951766 -0.817259 -0.801893 -0.739198 -0.727984 -0.714447 -0.709526 -0.643118 -0.630913 -0.612236 -0.605386 -0.583541 -0.526569 -0.513722 -0.500332 -0.495968 -0.489333 -0.479691 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0.438292 0.440970 0.445219 0.452838 0.465470 0.470065 0.476910 0.481812 0.490785 0.501271 0.501933 0.506627 0.517965 0.521328 0.533812 0.565385 0.577966 0.624450 0.637732 0.661819 0.668951 0.680600 0.684879 0.697216 0.714722 0.718477 0.729699 0.739582 0.741678 0.761121 0.776272 0.780041 0.789018 0.792600 0.801528 0.815960 0.824154 0.829942 0.837840 0.853876 0.861730 0.864259 0.884738 0.892476 0.904456 0.915135 0.927059 0.940717 0.957372 0.960247 0.981691 1.002716 1.012396 1.049249 1.068884 1.077312 1.092528 1.104781 1.120458 1.132174 1.143122 1.150399 1.157417 1.167051 1.227374 1.271814 1.295092 1.317155 1.337420 1.409851 1.448318 1.573480 1.590367 1.628044 1.632969 1.647851 1.659426 1.677550 1.717897 1.736017 22.291824 22.311765 22.379770 22.400377 22.405244 22.421568 22.505573 22.515926 22.583914 22.591917 22.602747 22.612686 22.618254 22.638185 41.444065 41.453499 41.460867 41.476190 41.490037 41.496693 41.503222 41.527367 41.532253 29.114432 29.114611 29.114581 29.116133 29.116291 29.116064 29.116269 29.116450 29.116365 15.957620 15.957633 15.956963 15.956991 15.957433 15.957429 15.959184 15.955379 15.954983 15.958452 15.955100 15.954984 15.954904 15.955011 2.484537 2.506629 2.503712 2.677583 2.722018 2.676734 2.879242 2.863032 2.860993 1.430758 1.425775 1.636162 1.648011 1.535939 1.645544 1.779198 2.009776 2.015281 1.615495 1.540246 1.294782 1.244313 1.446286 1.436044 1.217832 1.568398 1.238172 1.712777 2.022674 1.641673 1.911644 1.503573 1.777791 1.513447 2.030777 1.533236 1.848227 2.218903 2.129421 1.830748 2.171943 1.472111 1.638466 1.739336 1.584968 1.665420 1.799711 1.729231 1.833664 1.770785 1.917076 1.438100 2.277197 2.430081 2.472131 2.462611 2.304321 2.436275 2.394652 2.521808 2.474292 2.536159 2.203393 2.195970 2.210526 2.367643 2.339027 2.289756 2.161082 2.587293 2.599594 1.510514 1.334198 1.489743 1.680861 1.515209 1.283119 1.359104 1.788885 1.471668 1.812715 1.841248 1.469236 1.442707 1.634746 1.482051 1.552233 1.751628 1.842357 1.766948 1.400618 1.855549 1.395513 1.539367 1.583478 1.893217 1.730217 1.724922 1.532041 1.718083 1.440190 1.630158 1.641291 1.430594 1.837603 2.048404 1.713140 1.561170 1.748763 2.040179 1.522635 2.026894 1.691116 1.643638 1.954651 1.698102 2.036592 1.846180 2.135213 2.079410 1.745123 1.905254 1.782700 1.637536 2.001986 2.161634 1.941842 1.939434 2.203333 2.006196 2.176182 2.522037 2.390791 2.403909 2.413457 2.357223 2.708899 2.530294 2.754643 2.112533 2.567380 2.533793 2.120200 2.725656 2.756215 2.620339 2.168662 2.267333 2.229754 2.310583 2.340378 2.591226 2.568324 2.486442 2.578856 2.443875 2.452688 2.365117 2.611516 2.541637 2.540947 2.565434 2.600159 2.661300 2.725500 2.642281 2.679793 2.718834 2.715459 2.730172 2.828588 2.738762 2.844536 2.731545 2.807086 2.671139 2.819574 2.854042 2.905797 2.885764 3.044690 3.022979 3.020276 3.025260 3.001858 2.847679 2.756889 2.834237 2.811364 2.805187 2.832164 2.830899 2.819165 3.117702 2.910196 2.767067 2.765876 3.080711 2.888250 2.977357 2.916590 3.169909 3.288501 4.931587 4.917411 5.038281 5.069204 5.162972 5.149378 5.239742 5.381294 5.405458 57.409833 57.409002 57.399736 57.403161 57.401682 57.402885 57.405922 57.403377 57.394174 57.395534 57.386688 57.380772 57.396701 57.376487 105.851189 105.852165 105.851482 105.845862 105.843477 105.843077 105.842308 105.838126 105.838975 1.212161964076D+03 PT8737.300S 2018-03-10T00:53:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 -0.207917 -0.204103 -0.297740 -0.136297 -0.132820 -0.121216 -0.172315 -0.118879 -0.105635 -0.077937 -0.144210 -0.580119 -0.552100 -0.540273 -0.553758 -0.557787 -0.516516 0.190825 0.189853 0.183431 0.245945 0.242108 0.213800 0.245765 0.271383 0.253863 0.314830 0.296159 0.248398 0.272517 0.271138 0.267469 0.271626 0.242496 0.290362 0.248398 0.259258 0.00000 -18.81156 -18.81072 -18.79169 -18.79041 -10.08144 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22.61825 22.63818 41.44407 41.45350 41.46087 41.47619 41.49004 41.49669 41.50322 41.52737 41.53225 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 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0.90403 0.88914 0.89927 0.16341 0.11473 0.14403 1.17423 0.81414 0.72421 0.68395 0.88392 0.87919 0.92976 0.12980 0.10618 0.18028 1.17470 0.81390 0.80802 0.27676 0.75162 0.87160 0.78826 0.14648 0.06437 0.09874 1.17470 0.81393 0.80769 0.27099 0.72862 0.80260 0.88301 0.14946 0.12233 0.04253 1.17471 0.81394 0.80758 0.28457 0.77635 0.74091 0.89242 0.05272 0.15225 0.10378 1.17470 0.81394 0.80879 0.26795 0.82619 0.72547 0.86050 0.00503 0.13874 0.12326 1.17474 0.81378 0.81031 0.28364 0.79316 0.86099 0.74701 0.06851 0.06932 0.12994 1.17471 0.81380 0.80918 0.27619 0.84039 0.76872 0.80133 0.06777 0.12180 0.07455 0.51322 0.21377 0.51366 0.21111 0.50410 0.24507 0.50318 0.19608 0.50640 0.21016 0.50317 0.24928 0.50370 0.22502 0.50574 0.22047 0.50876 0.22266 0.50357 0.22961 0.50717 0.25605 0.50424 0.22968 0.50661 0.24307 0.50830 0.23133 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 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 -0.225138 -0.224821 -0.309260 -0.159352 -0.155388 -0.147313 -0.187396 -0.141966 -0.146969 -0.081545 -0.142643 -0.538878 -0.533627 -0.527749 -0.541503 -0.521667 -0.505660 0.205547 0.204155 0.200772 0.255434 0.248604 0.251547 0.273014 0.275238 0.250828 0.300747 0.283441 0.247551 0.271280 0.273784 0.268575 0.266818 0.236776 0.266087 0.250315 0.260361 0.00000 1.95473318e+00 9.71150129e-01 -3.50035523e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9684 2.4684 -0.8897 5.6187 -132.6552 -159.0832 -154.9906 -13.1817 31.2656 -14.6372 16.2545 -10.1735 -6.0810 -13.1817 31.2656 -14.6372 81.4018 -103.2310 -19.6487 56.6779 86.0100 12.2278 8.3961 -5.5177 -4.2240 -39.8389 -6983.7948 -2685.9667 -1625.4506 -221.5805 1189.3417 -170.7357 -249.8428 933.3136 -235.0441 -1703.7050 -1729.0395 -668.7158 -172.7569 225.4782 12.9621 0 -1217.4800167 6.485E-9 5.184E-5 12.0848152,-7.5637616,-4.5210536,-9.8002818,23.2452118,-10.882407 C01 [X(C14H14O9)] 1.9547332 0.9711501 -0.3500355 @ 0.000017755 -0.000057737 0.000004168 -0.000084524 0.000003666 0.000012909 -0.000118525 0.000016762 -0.000086119 0.000060531 0.000016737 0.000041215 -0.000055381 0.000002130 -0.000050641 -0.000028566 -0.000017824 0.000011279 -0.000036965 -0.000009128 -0.000007613 0.000027486 0.000111937 0.000012985 -0.000076969 0.000004175 -0.000005631 -0.000040513 0.000002983 0.000061209 -0.000004975 -0.000013957 -0.000032654 0.000133382 -0.000016628 0.000073264 -0.000024237 0.000023845 -0.000021110 0.000045075 0.000003871 0.000009661 -0.000006984 0.000056183 0.000038955 0.000037553 0.000069168 -0.000041457 -0.000055233 -0.000050695 0.000001657 -0.000186381 0.000078596 -0.000093369 0.000128646 0.000036192 0.000029403 0.000060189 0.000011372 0.000047950 0.000067643 -0.000024381 -0.000028038 0.000017477 -0.000217911 -0.000034858 0.000196517 0.000013268 0.000078968 0.000000901 0.000020142 -0.000001010 0.000006800 -0.000014544 -0.000004709 -0.000022479 -0.000010789 -0.000010284 -0.000015358 -0.000002286 -0.000018813 0.000004318 -0.000015358 0.000000958 -0.000002212 -0.000001856 0.000000760 -0.000023160 -0.000011971 -0.000002950 -0.000013944 -0.000007279 -0.000007952 -0.000018222 0.000013724 0.000010990 0.000000517 -0.000006438 -0.000017226 0.000001892 -0.000011336 0.000013293 0.000024785 -0.000006822 0.000010518 -0.000007102 0.000005082 0.000006174 -0.000009740 0.000007108 -0.000001883 312.1443999999998 AuxInfo=1/0/N:12,13,14,15,16,17,10,11,18,19,20,21,22,23,4,5,6,7,8,9,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:37OOOO1O1O1O1O1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s10;s11;s11;s10;s11;s1s4s12;s1s5s13;s2s6s14;s2s7s15;s3s8s16;s3s9s17;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000274504 EM64L-G09RevD.01 10-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H14O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1443999999998 0 1 AuxInfo=1/0/N:12,13,14,15,16,17,10,11,18,19,20,21,22,23,4,5,6,7,8,9,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:37OOOO1O1O1O1O1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s10;s11;s11;s10;s11;s1s4s12;s1s5s13;s2s6s14;s2s7s15;s3s8s16;s3s9s17;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17001.inp" -scrdir="/scratch/" chk=000274504-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 000274504 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 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 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 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 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| 0.000266 0.000078 0.077365 0.028291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.690849e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1982.6573231054 258 608 258 85 85 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 37 37 37 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 0 312.1443999999998 AuxInfo=1/0/N:12,13,14,15,16,17,10,11,18,19,20,21,22,23,4,5,6,7,8,9,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:37OOOO1O1O1O1O1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s10;s11;s11;s10;s11;s1s4s12;s1s5s13;s2s6s14;s2s7s15;s3s8s16;s3s9s17;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.106959 0.000000 5.699331 4.000208 0.000000 2.290104 6.928132 6.527546 0.000000 2.291631 8.089884 5.848710 4.579535 0.000000 9.368845 2.292473 5.645876 9.178283 10.216826 0.000000 4.889625 2.290079 3.352033 4.694145 6.128742 4.581604 0.000000 5.950717 6.336885 2.368732 7.158222 5.570622 7.941507 5.353841 0.000000 6.712652 5.393903 2.367590 8.084256 6.066002 6.580212 5.131669 3.000288 0.000000 2.852804 5.355229 3.102841 3.727516 3.664253 7.554229 3.339371 3.450840 4.672049 0.000000 7.151285 2.860780 3.296432 7.848241 7.292955 3.717470 3.674401 5.438337 3.276918 5.426109 0.000000 2.538498 5.697127 4.355492 2.452794 4.208284 7.965362 3.474895 4.829212 6.140055 1.541725 6.399680 0.000000 2.516262 6.706552 3.974591 4.167143 2.461441 8.862939 4.737465 3.550911 4.893991 1.544959 6.287906 2.526661 0.000000 8.293922 2.543297 4.508842 8.679636 8.665572 2.458675 4.205238 6.756180 4.706650 6.617337 1.544615 7.388084 7.637121 0.000000 5.807606 2.508294 3.178097 6.386559 6.229918 4.159009 2.462021 5.350850 3.755313 4.392975 1.547704 5.176097 5.331834 2.504363 0.000000 4.367568 5.240715 2.403847 4.975525 4.963434 7.252939 3.646345 2.481641 4.339112 1.556110 5.391186 2.536392 2.568621 6.521924 4.706225 0.000000 7.420333 3.343576 2.396207 8.178422 7.464446 4.144541 4.037761 4.378795 2.474153 5.208388 1.564851 6.335175 6.063008 2.547398 2.607956 4.751804 0.000000 1.445348 6.477146 5.495856 1.235070 3.640142 8.767138 4.188382 5.980770 6.972638 2.569929 7.073337 1.522701 2.940390 8.057335 5.686012 3.919063 7.279780 0.000000 1.442170 7.253417 5.097630 3.633397 1.235754 9.453159 5.176354 4.964271 5.770385 2.540397 6.807238 2.976841 1.520062 8.123343 5.663881 3.923683 6.901540 2.556210 0.000000 8.287787 1.451437 4.640680 8.283687 9.031334 1.233474 3.643613 6.983562 5.518488 6.513709 2.568069 7.029323 7.757543 1.526108 2.930759 6.320140 3.173939 7.790277 8.309828 0.000000 5.746820 1.436351 3.217901 5.809876 6.662194 3.630689 1.237623 5.489200 4.624689 4.123866 2.549876 4.565339 5.396743 2.970414 1.519017 4.283910 3.138370 5.248964 5.852683 2.554896 0.000000 5.263735 5.243980 1.454555 6.237034 5.292980 7.004501 4.139091 1.234497 2.997437 2.545281 4.698115 3.885863 3.125210 5.956264 4.403818 1.515691 3.792286 5.110936 4.502953 6.031065 4.357259 0.000000 6.531091 4.264882 1.438914 7.582403 6.319073 5.517365 4.146288 2.996298 1.237289 4.240164 2.558372 5.579374 4.848785 3.902737 3.007968 3.764084 1.519249 6.543002 5.801407 4.476840 3.604702 2.566746 0.000000 3.031107 4.565777 2.740246 3.935495 3.762315 6.763934 2.601672 3.731610 4.168110 1.105944 4.479170 2.150848 2.180578 5.671495 3.346526 2.169636 4.488709 2.870420 2.789984 5.662530 3.230261 2.715208 3.675675 0.000000 7.422056 3.910071 3.888699 8.364325 7.262299 4.584367 4.542751 5.758507 3.162934 5.923535 1.104719 7.003599 6.557202 2.171281 2.159710 6.009178 2.175428 7.548277 6.958784 3.498574 3.480147 5.182559 2.862136 4.953142 0.000000 3.127110 6.519042 4.923210 2.858107 4.694103 8.739749 4.385999 4.991613 6.773003 2.193574 7.303544 1.109524 2.871663 8.290851 6.169077 2.726281 7.070179 2.130693 3.482346 7.864973 5.490227 4.194158 6.236600 3.078482 7.933565 0.000000 3.342001 4.948648 4.351583 2.647316 5.135429 7.193679 2.774298 5.262532 6.349012 2.192700 6.102641 1.103595 3.490228 6.897741 4.858792 2.839685 6.106247 2.123953 3.930278 6.348549 3.970136 4.171280 5.600118 2.439980 6.833376 1.780573 0.000000 3.390116 6.854063 3.687723 5.203033 2.609569 8.883027 5.125532 2.969081 4.121225 2.218419 5.987645 3.509119 1.102764 7.435906 5.245481 2.846872 5.663089 3.974355 2.127127 7.743850 5.560657 2.829125 4.311503 2.564262 6.122501 3.878054 4.368477 0.000000 2.984628 7.514724 4.639453 4.406741 2.988806 9.671572 5.520648 3.764410 5.656852 2.185826 7.249461 2.785949 1.109825 8.579171 6.338120 2.813705 6.881838 3.262772 2.142139 8.614319 6.272841 3.531010 5.620045 3.098489 7.562022 2.683378 3.830737 1.775528 0.000000 8.499189 3.090272 5.357910 8.867515 8.873432 2.898685 4.626059 7.594985 5.405842 7.154282 2.187717 7.846532 8.116545 1.108544 2.800173 7.262650 3.506150 8.331710 8.413776 2.133721 3.418789 6.774753 4.731575 6.133186 2.446902 8.819532 7.352771 7.943147 9.116454 0.000000 9.257811 3.374770 4.998022 9.703876 9.505899 2.633005 5.171993 7.116344 4.937035 7.429302 2.214624 8.284266 8.411646 1.103578 3.490503 7.172078 2.741775 9.037406 8.992281 2.128409 3.956780 6.445556 4.215308 6.535740 2.598500 9.136618 7.811925 8.119095 9.321125 1.771850 0.000000 4.956080 3.388593 2.765243 5.846298 5.179527 5.195443 2.617117 4.650621 3.235022 3.593777 2.218157 4.549081 4.346133 3.491105 1.101320 4.075907 2.889573 5.010760 4.659144 3.968314 2.132299 3.758831 2.697936 2.531357 2.537860 5.541834 4.453148 4.203312 5.387954 3.804729 4.382110 0.000000 6.002732 2.967152 4.258571 6.522445 6.457285 4.397213 2.990614 6.353598 4.614193 5.081598 2.178247 5.707948 5.931471 2.730845 1.108723 5.619555 3.550232 5.959402 5.999652 3.241205 2.138240 5.418391 4.019165 3.986995 2.462322 6.766191 5.370983 5.894811 6.983136 2.565180 3.775320 1.772308 0.000000 4.684145 6.257901 3.330747 5.254742 5.224478 8.228470 4.652133 2.651550 5.095752 2.198845 6.454518 2.862323 2.768077 7.584625 5.808978 1.104571 5.709904 4.227806 4.198122 7.347587 5.358276 2.136346 4.644733 3.090036 7.048928 2.610716 3.329053 3.100805 2.558110 8.351955 8.191796 5.150469 6.715669 0.000000 4.885576 4.540369 2.496445 5.035926 5.812626 6.522045 3.085243 3.231994 4.764641 2.175222 5.215528 2.678083 3.505693 6.133929 4.532113 1.104393 4.595591 4.156110 4.707314 5.697215 3.785600 2.140867 3.932405 2.526954 5.999359 2.897768 2.533258 3.876664 3.775144 6.908804 6.789306 4.141167 5.457579 1.801686 0.000000 8.413998 4.187938 3.267293 9.262205 8.277758 4.481393 5.124382 4.901545 2.702932 6.201734 2.180157 7.390255 6.945600 2.843333 3.529012 5.664400 1.103976 8.339996 7.803523 3.688557 4.168829 4.543429 2.137582 5.515699 2.416657 8.092895 7.192165 6.430528 7.739187 3.770435 2.607084 3.831448 4.337080 6.553119 5.553556 0.000000 7.602206 2.824425 2.415378 8.084847 7.920467 3.600166 3.742173 4.504469 3.295151 5.210092 2.209184 6.173704 6.269895 2.719533 2.967227 4.557610 1.103327 7.252890 7.209136 2.786758 2.935813 3.788870 2.147434 4.592389 3.091277 6.831483 5.802929 6.014414 6.999430 3.791128 2.907224 3.380273 3.954225 5.481023 4.168147 1.794226 0.000000 C14H14O9 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 0 312.1443999999998 AuxInfo=1/0/N:12,13,14,15,16,17,10,11,18,19,20,21,22,23,4,5,6,7,8,9,1,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:37OOOO1O1O1O1O1O1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;s10;s11;s11;s10;s11;s1s4s12;s1s5s13;s2s6s14;s2s7s15;s3s8s16;s3s9s17;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3719800 0.1560243 0.1301754 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= 13861 NPrTT= 72156 LenC2= 11876 LenP2D= 37710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.14D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 251 251 251 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1216.79906244122 -1216.89653973549 -0.097477294270 -1217.13723859824 -0.240698862743 -1215.51707061535 1.620167982887 -1217.35830454453 -1.841233929181 -1217.37667194434 -0.018367399805 -1217.42170105673 -0.045029112398 -1217.47888881960 -0.057187762865 -1217.47976290226 -0.000874082657 -1217.47982900762 -0.000066105363 -1217.47983437748 -0.000005369860 -1217.47997599968 -0.000141622197 -1217.47997474048 0.000001259198 -1217.47997659832 -0.000001857838 -1217.47997666219 -0.000000063876 -1217.47997673447 -0.000000072279 -1217.47997674127 -0.000000006798 -1217.47997674212 -0.000000000849 -1217.47997674215 -0.000000000035 -1217.47997674218 -0.000000000022 -1217.47997674 20 1.212162146792e+03 -6.815402226465e+03 2.403102779825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862122. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 2.44D+02 7.87D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.61D+02 3.43D+00. 111 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 5.77D-01 7.72D-02. 111 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 3.50D-04 1.44D-03. 91 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 8.86D-08 1.92D-05. 12 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 6.71D-12 2.01D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 2.35D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 550 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.998 -1.341 171.490 1.551 15.554 145.933 323.424 -11.057 328.445 -4.232 59.890 276.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3798.800S 2018-03-10T01:09:55.000+01:00 -18.85175 -18.85162 -18.83234 -18.81290 -18.81289 -18.81158 -18.81073 -18.79169 -18.79041 -10.08145 -10.08009 -10.08001 -10.07787 -10.06138 -10.06073 -9.98274 -9.97017 -9.96816 -9.96428 -9.96201 -9.95456 -9.94986 -9.94865 -1.06191 -1.06054 -1.04117 -1.02141 -1.01860 -1.00149 -0.97207 -0.97164 -0.95177 -0.81726 -0.80189 -0.73920 -0.72799 -0.71445 -0.70953 -0.64312 -0.63092 -0.61224 -0.60539 -0.58354 -0.52656 -0.51372 -0.50033 -0.49597 -0.48934 -0.47969 -0.47392 -0.46617 -0.46310 -0.45419 -0.44872 -0.44217 -0.43728 -0.43228 -0.42430 -0.42234 -0.42054 -0.41611 -0.40985 -0.40110 -0.39518 -0.38935 -0.38214 -0.37135 -0.36802 -0.36612 -0.36194 -0.35553 -0.35001 -0.34705 -0.34404 -0.33954 -0.32665 -0.31457 -0.31041 -0.29046 -0.28418 -0.28215 -0.26834 -0.26442 -0.25966 -0.24317 -0.11930 -0.11607 -0.09604 -0.08049 -0.07811 -0.06041 0.00365 0.02449 0.03578 0.04621 0.05428 0.06607 0.06636 0.06880 0.07402 0.08203 0.08589 0.08936 0.09128 0.09924 0.10623 0.10748 0.11054 0.12165 0.12609 0.13353 0.14203 0.14247 0.15220 0.15501 0.15766 0.16753 0.17713 0.18083 0.18847 0.19253 0.19924 0.20666 0.21796 0.22286 0.22878 0.23282 0.24097 0.24572 0.25259 0.25586 0.26225 0.26629 0.27271 0.28559 0.29189 0.30964 0.31999 0.32402 0.32719 0.33240 0.33344 0.34043 0.34683 0.35514 0.35917 0.36748 0.37360 0.37485 0.38630 0.39307 0.39754 0.40175 0.40455 0.42727 0.43830 0.44096 0.44523 0.45284 0.46548 0.47008 0.47690 0.48184 0.49079 0.50126 0.50195 0.50662 0.51796 0.52133 0.53381 0.56542 0.57797 0.62445 0.63771 0.66181 0.66894 0.68059 0.68486 0.69724 0.71473 0.71848 0.72969 0.73959 0.74167 0.76112 0.77627 0.78002 0.78902 0.79263 0.80159 0.81597 0.82416 0.82993 0.83787 0.85385 0.86171 0.86426 0.88474 0.89250 0.90447 0.91516 0.92707 0.94074 0.95738 0.96024 0.98168 1.00271 1.01243 1.04925 1.06887 1.07730 1.09252 1.10478 1.12048 1.13219 1.14312 1.15041 1.15741 1.16706 1.22739 1.27181 1.29509 1.31716 1.33743 1.40988 1.44834 1.57347 1.59038 1.62803 1.63299 1.64792 1.65943 1.67756 1.71788 1.73601 22.29182 22.31177 22.37977 22.40038 22.40525 22.42157 22.50557 22.51593 22.58392 22.59191 22.60275 22.61269 22.61826 22.63820 41.44406 41.45350 41.46086 41.47619 41.49003 41.49669 41.50322 41.52736 41.53225 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 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 -0.225140 -0.224879 -0.309316 -0.159348 -0.155369 -0.147339 -0.187362 -0.142057 -0.146969 -0.081393 -0.142320 -0.538801 -0.533560 -0.528192 -0.541537 -0.521715 -0.505486 0.205516 0.204126 0.200927 0.255445 0.248794 0.251424 0.273001 0.275211 0.250794 0.300731 0.283390 0.247499 0.271343 0.273855 0.268533 0.266812 0.236753 0.266085 0.250260 0.260282 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 -0.225140 -0.224879 -0.309316 -0.159348 -0.155369 -0.147339 -0.187362 -0.142057 -0.146969 0.191608 0.132891 0.012723 -0.002671 0.017006 -0.006192 -0.018876 0.005057 0.205516 0.204126 0.200927 0.255445 0.248794 0.251424 0.00000 1.99423683e+00 9.39064868e-01 -1.68459103e-01 1.99997523e+02 -1.34061747e+00 1.71490491e+02 1.55111421e+00 1.55537300e+01 1.45933198e+02 -17.9628 -10.6859 -5.5363 -0.0004 0.0003 0.0005 5.7476 16.0238 25.7260 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.0065 2.5244 25.5353 31.9184 35.5652 47.0560 62.8034 68.7310 90.3211 108.6499 112.0442 126.1610 148.3398 165.8251 176.4794 233.2899 259.0787 320.6917 331.7928 344.1468 370.8107 384.2952 396.2730 410.1646 432.1749 442.3356 464.1390 499.7289 511.9714 512.8392 527.0404 546.4171 567.5083 577.1397 588.4329 609.7337 644.0428 685.8207 711.9998 740.3013 764.8732 776.7140 832.8806 849.5239 855.9848 861.6698 869.1937 891.8536 894.5995 920.8577 928.4161 961.9417 984.7862 1002.9427 1029.7994 1034.0013 1050.2767 1067.1314 1094.0922 1104.5358 1134.0085 1157.7533 1162.9020 1170.5543 1181.7041 1198.8129 1212.2109 1231.2958 1256.5863 1265.9465 1282.9024 1295.9989 1311.1063 1314.0935 1326.7493 1343.4391 1347.1495 1355.4642 1365.3414 1430.0691 1435.2943 1444.8890 1447.0599 1449.8208 1458.7822 1659.0267 1680.0538 1683.9574 1720.4900 1722.0546 1724.5787 2982.2089 2983.4421 2994.5628 2995.5887 3015.3380 3023.6093 3029.1659 3039.9745 3074.5744 3074.8294 3080.9561 3090.1095 3090.2595 3094.9213 6.7115 6.8601 9.6110 11.3141 9.1567 4.0460 7.6870 5.3593 6.8199 10.7133 7.9138 13.2826 4.1710 5.4410 5.9660 5.0569 3.1683 3.9422 4.8236 4.4314 5.1350 3.1312 3.2577 3.1525 3.1523 4.2108 8.0270 4.4313 3.2416 4.0028 4.7086 5.3540 3.8566 3.5151 5.4104 5.0487 5.9172 6.1433 4.4793 6.9998 5.2308 4.1050 3.4334 2.6249 6.6646 3.4284 4.1366 2.5768 2.8288 2.4285 2.7047 2.3108 3.1482 2.9893 4.1847 2.9491 3.3717 2.8238 2.1370 2.2446 2.8351 2.1309 3.7759 1.7982 1.2489 1.2394 1.3515 1.3888 1.2606 1.4940 1.3091 1.2926 1.4278 1.2935 1.5595 1.4051 1.4595 1.3616 1.4629 1.0773 1.0727 1.0816 1.0803 1.0964 1.0926 11.5974 12.3234 12.5036 12.1825 12.1546 11.4402 1.0672 1.0658 1.0653 1.0672 1.0606 1.0591 1.0794 1.0863 1.0959 1.0949 1.0958 1.0949 1.1038 1.1043 0.0002 0.0000 0.0037 0.0068 0.0068 0.0053 0.0179 0.0149 0.0328 0.0745 0.0585 0.1246 0.0541 0.0882 0.1095 0.1622 0.1253 0.2389 0.3129 0.3092 0.4160 0.2725 0.3014 0.3125 0.3469 0.4854 1.0188 0.6520 0.5006 0.6203 0.7706 0.9418 0.7318 0.6898 1.1038 1.1059 1.4461 1.7024 1.3379 2.2602 1.8030 1.4591 1.4033 1.1161 2.8771 1.4998 1.8413 1.2076 1.3338 1.2133 1.3736 1.2598 1.7988 1.7716 2.6147 1.8577 2.1913 1.8946 1.5072 1.6134 2.1481 1.6828 3.0086 1.4517 1.0275 1.0495 1.1701 1.2406 1.1728 1.4107 1.2695 1.2792 1.4461 1.3161 1.6174 1.4941 1.5606 1.4739 1.6067 1.2981 1.3020 1.3304 1.3328 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