Gaussian 09 GINC-KIMIK2028 CBGUSER 000264923 EM64L-G09RevD.01 5-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 244.15809999999988 0 1 AuxInfo=1/0/N:9,10,18,19,16,17,7,6,12,14,8,11,15,13,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35OOO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s5;s5;s2s8;s11;s3s8;s12;s4s13s14;s12;s14;s16;s17s18;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9045.inp" -scrdir="/scratch/" chk=000264923.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 000264923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 12 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 14 14 16 16 17 17 18 18 19 5 30 11 35 13 15 6 9 10 7 20 21 8 22 23 11 13 24 25 26 27 28 29 12 14 16 15 15 17 18 31 19 32 19 33 34 1.4699 0.9811 1.3447 1.0629 1.2068 1.2044 1.5387 1.529 1.5241 1.5372 1.1091 1.1081 1.4993 1.1155 1.1119 1.3636 1.4669 1.0951 1.0967 1.0985 1.0991 1.0951 1.0984 1.4817 1.4108 1.3983 1.559 1.4941 1.3968 1.401 1.0934 1.4013 1.0935 1.3962 1.0906 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 1 1 1 6 6 9 5 5 5 7 7 20 6 6 6 8 8 22 7 7 11 5 5 5 24 24 25 5 5 5 27 27 28 2 2 8 11 11 14 3 3 8 12 12 15 4 4 13 12 12 18 14 14 19 16 16 19 17 17 18 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 30 35 6 9 10 9 10 10 7 20 21 20 21 21 8 22 23 22 23 23 11 13 13 24 25 26 25 26 26 27 28 29 28 29 29 8 12 12 14 16 16 8 15 15 15 17 17 13 14 14 18 31 31 19 32 32 19 33 33 18 34 34 111.1675 112.9776 108.8921 107.3567 102.6111 111.0942 114.0428 112.2455 114.5745 108.647 109.9209 109.0834 109.611 104.5134 112.9444 109.2049 110.8301 108.76 109.9839 104.7719 123.0697 116.6048 120.2446 112.7435 111.5611 110.9435 107.0286 107.292 106.9719 111.5604 111.6503 111.0397 107.681 106.6081 108.0758 124.5891 112.2472 123.154 118.5654 121.4938 119.9401 125.4293 119.6927 114.878 119.7251 119.9803 120.2775 121.5321 123.3111 115.1403 119.7634 119.5598 120.6768 119.8751 119.5232 120.6013 120.3099 119.625 120.065 120.1268 119.7269 120.1461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 35 35 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 7 7 13 13 7 7 11 11 2 2 8 8 11 11 16 16 11 11 14 14 3 3 8 8 12 12 17 17 12 12 15 15 12 12 31 31 14 14 32 32 16 16 33 33 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 9 10 8 12 7 20 21 7 20 21 7 20 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 22 23 8 22 23 8 22 23 11 13 11 13 11 13 2 12 2 12 3 15 3 15 14 16 14 16 15 17 15 17 18 31 18 31 4 14 4 14 4 13 4 13 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 70.0038 -50.3609 -168.8095 -5.6606 175.4448 60.6667 -177.0748 -63.2702 178.6986 -59.0429 54.7617 -53.2471 69.0115 -177.1839 69.3794 -170.1515 -50.9881 -49.5784 70.8907 -169.9459 -178.5974 -58.1283 61.0352 -62.4091 177.047 56.3593 55.1798 -65.3641 173.9481 -177.3565 62.0996 -58.5882 -111.9633 126.8871 11.9635 126.0155 4.8659 -110.0577 12.1386 -109.0111 136.0654 82.3924 -100.8764 -156.206 20.5252 -41.9984 134.7328 -3.3963 175.3815 179.987 -1.2351 -18.2621 161.6676 158.5671 -21.5032 -168.7942 11.515 12.2928 -167.398 1.7069 -179.7912 -178.5974 -0.0954 179.2621 -0.76 -0.4245 179.5534 34.7847 -146.6492 -145.1493 33.4167 154.6857 -23.8518 -23.8117 157.6508 0.6289 -179.1448 179.1225 -0.6512 0.4122 -179.6652 -179.5654 0.3572 -0.6436 179.5477 179.1275 -0.6811 0.1222 179.9301 -179.8 0.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9567 LenP2D= 31226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.78D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 60 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00192 0.00306 0.00330 0.00388 0.00543 0.00922 0.01253 0.01424 0.01635 0.01761 0.01932 0.02072 0.02079 0.02094 0.02105 0.02108 0.02122 0.02191 0.03192 0.03734 0.04088 0.04328 0.04707 0.05068 0.05436 0.05483 0.05520 0.05608 0.05744 0.06738 0.08106 0.08785 0.09350 0.10000 0.12621 0.14441 0.15453 0.15633 0.15849 0.15951 0.15984 0.15998 0.16003 0.16073 0.16097 0.16284 0.16597 0.17178 0.18625 0.20460 0.21972 0.22538 0.22580 0.24023 0.24576 0.24681 0.25066 0.25184 0.25419 0.25831 0.27879 0.28788 0.29660 0.29944 0.30968 0.31963 0.32060 0.32392 0.32722 0.32814 0.33285 0.33605 0.33852 0.33905 0.33958 0.34143 0.34214 0.34326 0.34409 0.34460 0.34751 0.34793 0.35119 0.36827 0.39788 0.41550 0.42004 0.44712 0.45533 0.45779 0.46166 0.48982 0.50488 0.52155 0.65936 0.79408 1.01460 1.85921 RFO step: Lambda=-5.93503851D-07. 1 2 3 0.00118802 0.00000203 0.00000000 0.00000176 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.85012 1.86318 2.58749 1.95781 2.40902 2.38588 2.92329 2.91244 2.91257 2.96097 2.08823 2.09072 2.86879 2.08340 2.09217 2.63687 2.76709 2.08580 2.08789 2.09168 2.08372 2.08763 2.09140 2.79765 2.69468 2.67570 2.93605 2.82091 2.67473 2.66898 2.06509 2.66555 2.06926 2.67580 2.07019 2.06937 1.95196 2.04508 1.81150 1.88945 1.88990 1.94232 1.97222 1.95068 1.99833 1.88029 1.88798 1.91790 1.91794 1.85562 1.98951 1.91386 1.91292 1.86487 1.90633 1.87239 2.12602 2.05580 2.10135 1.92801 1.92809 1.94381 1.88903 1.89620 1.87701 1.94052 1.92572 1.93871 1.88815 1.89023 1.87851 2.15533 1.98248 2.14536 2.09292 2.10718 2.08309 2.13836 2.07464 2.07018 2.10074 2.09468 2.08776 2.09574 2.13190 2.05554 2.09853 2.07053 2.11412 2.10072 2.06080 2.12166 2.10126 2.08901 2.09291 2.08807 2.09777 2.09734 3.08660 1.02128 -1.09662 -0.14111 3.00617 0.94605 3.08511 -1.19882 2.97450 -1.16962 0.82962 -1.09724 1.04182 3.04106 0.95689 3.04647 -1.15198 -1.02317 1.06640 -3.13204 3.03682 -1.15679 0.92795 -1.03142 -3.12645 1.07495 0.96511 -1.12992 3.07147 -3.11108 1.07708 -1.00471 -2.16843 2.02514 -0.02593 1.99622 -0.09339 -2.14446 -0.03983 -2.12943 2.10268 1.24218 -1.90438 -2.92398 0.21264 -0.90392 2.23270 -0.02508 3.11031 3.12161 -0.02619 0.01719 -3.12182 -3.12930 0.01488 -3.13008 0.01244 0.01716 -3.12350 0.00327 -3.14038 -3.13924 0.00029 3.13861 -0.00212 -0.00206 3.14039 0.00475 -3.13473 -3.13933 0.00437 3.13066 -0.01309 -0.00888 3.13055 0.00158 -3.14023 3.14113 -0.00068 0.00197 -3.13970 -3.14050 0.00102 -0.00168 3.13993 3.14014 -0.00144 -0.00010 3.14148 3.14157 -0.00003 -0.00009 0.00004 0.00018 -0.00003 -0.00013 -0.00014 0.00004 -0.00001 0.00002 0.00012 0.00001 0.00002 0.00012 0.00000 0.00000 0.00017 -0.00001 0.00004 -0.00004 0.00000 0.00002 0.00001 -0.00002 -0.00005 0.00001 0.00000 0.00001 -0.00005 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00016 0.00007 -0.00005 0.00001 -0.00001 -0.00007 0.00004 0.00014 -0.00009 0.00000 -0.00004 -0.00005 0.00003 0.00008 -0.00007 -0.00002 -0.00007 0.00004 0.00004 0.00034 -0.00023 -0.00011 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00003 0.00002 0.00018 -0.00021 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00005 0.00007 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00003 -0.00005 -0.00003 0.00003 0.00001 0.00003 -0.00005 -0.00002 -0.00003 0.00001 0.00004 0.00003 -0.00002 0.00001 0.00000 -0.00013 -0.00005 -0.00004 -0.00009 -0.00001 0.00000 -0.00007 0.00002 0.00003 0.00007 0.00007 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00027 -0.00046 -0.00006 -0.00007 -0.00004 0.00002 -0.00006 0.00008 0.00002 0.00006 -0.00001 -0.00001 0.00001 0.00005 -0.00002 0.00009 -0.00009 0.00002 0.00005 0.00001 0.00002 -0.00010 0.00004 0.00002 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00021 0.00029 0.00013 -0.00022 0.00030 0.00007 -0.00013 -0.00013 -0.00009 0.00036 -0.00016 -0.00014 0.00012 -0.00008 -0.00027 -0.00015 -0.00003 0.00014 0.00003 0.00032 0.00005 0.00001 -0.00006 -0.00012 -0.00005 -0.00011 0.00013 -0.00009 0.00026 0.00007 -0.00034 0.00005 -0.00019 0.00036 0.00005 0.00021 -0.00024 0.00003 0.00002 -0.00005 0.00003 -0.00003 -0.00002 0.00005 -0.00002 -0.00003 0.00006 -0.00005 0.00006 -0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00419 0.00414 0.00425 0.00014 -0.00010 0.00115 0.00118 0.00119 0.00100 0.00103 0.00104 0.00079 0.00081 0.00082 0.00049 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-0.00003 -0.00003 0.00006 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00006 0.00001 0.00002 -0.00003 0.00582 0.00595 0.00579 -0.00043 -0.00109 0.00046 0.00040 0.00056 0.00017 0.00011 0.00028 -0.00029 -0.00034 -0.00018 0.00027 0.00017 0.00063 0.00025 0.00014 0.00060 0.00089 0.00078 0.00124 -0.00132 -0.00079 -0.00082 -0.00087 -0.00034 -0.00037 -0.00135 -0.00082 -0.00085 -0.00036 0.00001 -0.00039 -0.00048 -0.00011 -0.00050 -0.00048 -0.00011 -0.00051 0.00079 0.00084 0.00022 0.00027 0.00103 0.00108 -0.00011 0.00060 -0.00016 0.00055 -0.00098 -0.00103 -0.00093 -0.00098 0.00058 0.00051 -0.00007 -0.00014 0.00007 0.00005 0.00014 0.00012 -0.00007 -0.00016 -0.00014 -0.00023 0.00129 0.00090 0.00134 0.00095 -0.00090 -0.00050 -0.00088 -0.00048 -0.00002 0.00008 -0.00004 0.00006 0.00007 0.00013 0.00016 0.00022 -0.00006 0.00007 -0.00016 -0.00003 0.00003 -0.00010 -0.00003 -0.00016 2.84988 1.86324 2.58791 1.95742 2.40881 2.38567 2.92324 2.91246 2.91273 2.96119 2.08825 2.09078 2.86888 2.08338 2.09214 2.63693 2.76703 2.08589 2.08778 2.09167 2.08378 2.08766 2.09135 2.79745 2.69474 2.67570 2.93616 2.82085 2.67468 2.66896 2.06507 2.66550 2.06926 2.67576 2.07019 2.06936 1.95197 2.04525 1.81171 1.88914 1.89058 1.94224 1.97182 1.95063 1.99831 1.88046 1.88792 1.91777 1.91790 1.85571 1.98915 1.91354 1.91278 1.86494 1.90659 1.87294 2.12619 2.05583 2.10116 1.92770 1.92803 1.94381 1.88914 1.89608 1.87741 1.94037 1.92536 1.93892 1.88800 1.89060 1.87861 2.15537 1.98222 2.14558 2.09286 2.10723 2.08309 2.13839 2.07455 2.07024 2.10070 2.09467 2.08781 2.09569 2.13194 2.05555 2.09850 2.07051 2.11418 2.10073 2.06079 2.12167 2.10129 2.08905 2.09285 2.08808 2.09780 2.09731 3.09241 1.02724 -1.09083 -0.14154 3.00508 0.94651 3.08551 -1.19826 2.97467 -1.16951 0.82990 -1.09753 1.04148 3.04089 0.95717 3.04663 -1.15135 -1.02292 1.06655 -3.13143 3.03771 -1.15601 0.92920 -1.03274 -3.12724 1.07413 0.96423 -1.13027 3.07111 -3.11243 1.07626 -1.00556 -2.16880 2.02515 -0.02632 1.99574 -0.09349 -2.14497 -0.04031 -2.12954 2.10217 1.24297 -1.90354 -2.92376 0.21291 -0.90288 2.23379 -0.02519 3.11091 3.12145 -0.02563 0.01620 -3.12285 -3.13024 0.01390 -3.12950 0.01295 0.01709 -3.12365 0.00333 -3.14034 -3.13910 0.00041 3.13854 -0.00228 -0.00220 3.14016 0.00604 -3.13383 -3.13800 0.00532 3.12976 -0.01359 -0.00976 3.13007 0.00156 -3.14015 3.14109 -0.00062 0.00204 -3.13956 -3.14034 0.00124 -0.00174 3.14000 3.13998 -0.00147 -0.00006 3.14138 3.14154 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000336 0.000055 0.006238 0.001188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.256599e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 14 14 16 16 17 17 18 18 19 5 30 11 35 13 15 6 9 10 7 20 21 8 22 23 11 13 24 25 26 27 28 29 12 14 16 15 15 17 18 31 19 32 19 33 34 1.5082 0.986 1.3692 1.036 1.2748 1.2626 1.5469 1.5412 1.5413 1.5669 1.105 1.1064 1.5181 1.1025 1.1071 1.3954 1.4643 1.1038 1.1049 1.1069 1.1027 1.1047 1.1067 1.4805 1.426 1.4159 1.5537 1.4928 1.4154 1.4124 1.0928 1.4105 1.095 1.416 1.0955 1.0951 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 11 1 1 1 6 6 9 5 5 5 7 7 20 6 6 6 8 8 22 7 7 11 5 5 5 24 24 25 5 5 5 27 27 28 2 2 8 11 11 14 3 3 8 12 12 15 4 4 13 12 12 18 14 14 19 16 16 19 17 17 18 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 30 35 6 9 10 9 10 10 7 20 21 20 21 21 8 22 23 22 23 23 11 13 13 24 25 26 25 26 26 27 28 29 28 29 29 8 12 12 14 16 16 8 15 15 15 17 17 13 14 14 18 31 31 19 32 32 19 33 33 18 34 34 111.839 117.1747 103.7913 108.2573 108.2832 111.2869 112.9997 111.7657 114.4961 107.7325 108.1732 109.8875 109.8899 106.3194 113.9903 109.6558 109.6023 106.8492 109.2247 107.28 121.8119 117.7889 120.3986 110.4668 110.4712 111.372 108.2337 108.6442 107.5446 111.1836 110.3358 111.0801 108.1832 108.3025 107.6305 123.491 113.588 122.9201 119.9153 120.7322 119.3525 122.5191 118.8683 118.6125 120.3636 120.0164 119.6198 120.0772 122.1488 117.7738 120.2372 118.6329 121.1299 120.3624 118.0751 121.5624 120.3935 119.6915 119.915 119.6378 120.1936 120.1686 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0003|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 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 30 30 30 35 35 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 7 7 13 13 7 7 11 11 2 2 8 8 11 11 16 16 11 11 14 14 3 3 8 8 12 12 17 17 12 12 15 15 12 12 31 31 14 14 32 32 16 16 33 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 5 5 5 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 9 10 8 12 7 20 21 7 20 21 7 20 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 8 22 23 8 22 23 8 22 23 11 13 11 13 11 13 2 12 2 12 3 15 3 15 14 16 14 16 15 17 15 17 18 31 18 31 4 14 4 14 4 13 4 13 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 176.849 58.5152 -62.832 -8.0848 172.2408 54.2049 176.7639 -68.6876 170.4264 -67.0146 47.5339 -62.8674 59.6916 174.2401 54.826 174.5497 -66.0034 -58.6232 61.1005 -179.4526 173.9972 -66.2791 53.1678 -59.0958 -179.1323 61.5902 55.2965 -64.7399 175.9826 -178.2517 61.7119 -57.5657 -124.2422 116.0323 -1.4859 114.375 -5.3506 -122.8687 -2.2818 -122.0074 120.4745 71.1717 -109.1131 -167.5318 12.1833 -51.7906 127.9246 -1.4369 178.2076 178.8552 -1.5003 0.9847 -178.867 -179.2959 0.8524 -179.3405 0.7128 0.983 -178.9636 0.1873 -179.9307 -179.8653 0.0167 179.8291 -0.1217 -0.1178 179.9313 0.2722 -179.6069 -179.8705 0.2504 179.3734 -0.7502 -0.509 179.3674 0.0906 -179.922 179.9734 -0.0391 0.1131 -179.8913 -179.9373 0.0583 -0.0961 179.9046 179.9168 -0.0824 -0.0055 179.9937 179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:9,10,18,19,16,17,7,6,12,14,8,11,15,13,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35OOO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s5;s5;s2s8;s11;s3s8;s12;s4s13s14;s12;s14;s16;s17s18;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.515276 0.000000 5.663695 4.747580 0.000000 6.667507 5.304451 2.854863 0.000000 1.469899 3.539417 5.282593 6.680956 0.000000 2.448033 3.473334 3.840769 5.347538 1.538705 0.000000 3.004495 2.949746 2.883442 4.803962 2.588072 1.537240 0.000000 3.522358 2.397860 2.379195 3.597252 3.596711 2.531414 1.499316 0.000000 2.416503 4.729133 6.338966 7.457575 1.529029 2.529633 3.926935 4.823283 0.000000 2.337024 4.205373 5.877926 7.712158 1.524086 2.569308 3.065480 4.341518 2.534801 0.000000 3.325559 1.344730 3.557060 4.007519 3.939862 3.310928 2.517667 1.363629 5.136267 4.728822 0.000000 4.612275 2.347883 4.073119 3.590859 5.348312 4.674540 3.895791 2.502999 6.428835 6.196863 1.481725 0.000000 4.910344 3.721631 1.206780 2.417586 4.800100 3.466678 2.523824 1.466914 5.881306 5.565130 2.454876 2.913093 0.000000 5.659957 3.635151 3.617941 2.378875 6.159037 5.194072 4.413618 2.914844 7.156349 7.089865 2.486944 1.410778 2.577151 0.000000 5.733570 4.182849 2.398038 1.204351 5.869298 4.625866 3.899293 2.550764 6.806536 6.820225 2.860361 2.512520 1.558982 1.494059 0.000000 5.134238 2.732776 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13227 0.85956 0.93435 0.92642 1.19938 1.14440 1.12288 0.42786 0.39324 0.35977 1.13226 0.85946 0.94204 0.90034 1.09705 1.13611 1.23617 0.28047 0.34911 0.48590 1.13245 0.85920 0.97642 0.83590 1.25508 1.11983 1.02941 0.38761 0.20132 0.33302 1.13247 0.85917 0.97902 0.84180 1.20236 1.17276 1.02143 0.35197 0.28442 0.26823 1.17452 0.81397 0.75348 0.43091 0.82978 0.74981 0.91572 -0.00900 -0.00953 0.03439 1.17430 0.81413 0.72586 0.62406 0.89137 0.89110 0.88504 0.13880 0.15506 0.12755 1.17418 0.81415 0.71321 0.70860 0.86295 0.95248 0.88207 0.06729 0.29282 0.12418 1.17423 0.81390 0.73833 0.39736 0.89751 0.90192 0.84736 -0.07201 -0.17218 0.28114 1.17420 0.81425 0.72525 0.69967 0.91295 0.93663 0.88543 0.19679 0.25663 0.15517 1.17419 0.81426 0.72644 0.68674 0.91368 0.93848 0.88342 0.19675 0.22967 0.14960 1.17441 0.81364 0.77353 0.34584 0.90092 0.86580 0.77959 0.07581 0.08454 0.18120 1.17430 0.81373 0.75511 0.44142 0.90116 0.93192 0.79461 -0.13151 -0.13439 0.17725 1.17449 0.81371 0.78344 0.38902 0.88180 0.88821 0.75504 0.17739 0.11479 0.15775 1.17429 0.81373 0.75186 0.46818 0.92661 0.90085 0.80609 -0.08918 -0.13321 0.15397 1.17453 0.81363 0.78867 0.40647 0.86620 0.86563 0.77315 0.21744 0.13129 0.12101 1.17435 0.81399 0.75287 0.54807 0.93181 0.92860 0.76909 0.07011 0.16635 0.22540 1.17437 0.81395 0.75563 0.54980 0.92870 0.93221 0.75963 0.09780 0.14630 0.21548 1.17440 0.81409 0.75738 0.52382 0.92187 0.93084 0.76301 0.00128 0.13277 0.20808 1.17438 0.81411 0.75620 0.52344 0.94366 0.90524 0.77193 0.15282 -0.02122 0.21085 0.51129 0.25703 0.51187 0.26823 0.50417 0.21317 0.51210 0.28342 0.51422 0.26707 0.51107 0.25621 0.51013 0.24843 0.51380 0.26003 0.51194 0.27054 0.50987 0.24781 0.48459 0.14323 0.51187 0.20169 0.51254 0.20932 0.51773 0.24330 0.51757 0.24295 0.42313 0.16661 3.5264 -4.9141 -0.6182 6.0799 -86.3158 -128.3801 -112.1759 10.0939 -6.0750 3.7723 22.6415 -19.4228 -3.2187 10.0939 -6.0750 3.7723 -37.2831 -78.2127 31.3547 -12.2249 -18.8005 -0.3400 9.7882 -11.1399 14.8551 -1.2810 -4860.2514 -1758.6220 -489.3282 121.4798 -0.1723 119.5257 63.9932 -14.0978 72.3711 -1141.1384 -1014.4165 -365.3796 40.7264 -53.5421 -2.7286 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 0 244.15809999999988 AuxInfo=1/0/N:9,10,18,19,16,17,7,6,12,14,8,11,15,13,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35OOO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s5;s5;s2s8;s11;s3s8;s12;s4s13s14;s12;s14;s16;s17s18;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.562795 0.000000 5.664099 4.833738 0.000000 7.316205 5.545000 2.802017 0.000000 1.508221 3.600482 5.300114 7.352696 0.000000 2.404187 3.317789 3.859276 5.943132 1.546938 0.000000 2.875644 2.955038 2.869970 4.996033 2.618803 1.566876 0.000000 3.613808 2.435250 2.403369 3.740790 3.753132 2.587270 1.518097 0.000000 2.471127 4.521013 6.388896 8.316050 1.541199 2.549388 3.966059 4.915811 0.000000 2.471586 4.685346 5.793590 8.146943 1.541268 2.575208 3.167680 4.583982 2.551950 0.000000 3.467348 1.369239 3.653223 4.181008 4.091699 3.273503 2.546555 1.395372 5.109895 5.125539 0.000000 4.822675 2.385133 4.215546 3.689481 5.519993 4.648581 3.926141 2.526693 6.410346 6.603607 1.480451 0.000000 5.041461 3.761094 1.274797 2.444217 4.980339 3.604857 2.553713 1.464280 6.071160 5.705157 2.481727 2.941150 0.000000 5.970916 3.702548 3.761191 2.414151 6.440652 5.317790 4.468633 2.950728 7.353559 7.456179 2.516100 1.425962 2.608407 0.000000 6.116985 4.282528 2.439583 1.262552 6.268205 4.937319 3.978753 2.595580 7.258147 7.128243 2.918867 2.532523 1.553693 1.492759 0.000000 5.289255 2.752235 5.631191 4.865367 6.240840 5.624648 5.062931 3.805200 6.988433 7.388719 2.517734 1.415918 4.356589 2.453077 3.824196 0.000000 7.247151 4.845594 4.947440 2.868710 7.793029 6.694202 5.883726 4.365911 8.633023 8.848127 3.813703 2.460907 3.910426 1.415407 2.514009 2.828086 0.000000 6.695986 4.164581 6.476403 5.098252 7.626633 6.936961 6.342185 4.978294 8.323138 8.788556 3.811766 2.452285 5.234091 2.826228 4.318942 1.412363 2.443361 0.000000 7.561976 5.034832 6.195544 4.278363 8.315025 7.401627 6.692178 5.208702 9.066742 9.443520 4.322204 2.841785 5.059924 2.451807 3.813016 2.454253 1.410548 1.415972 0.000000 3.370910 4.393205 3.866997 6.200432 2.157646 1.105044 2.203231 3.278224 2.820985 2.791469 4.191064 5.491376 3.951933 5.965462 5.355330 6.560072 7.330724 7.817986 8.158035 0.000000 2.683401 3.049270 4.020544 5.674425 2.164400 1.106359 2.204239 2.584298 2.671852 3.508069 2.974687 4.174127 3.555774 4.862972 4.647795 5.065541 6.161854 6.320145 6.794589 1.769808 0.000000 3.844019 4.005235 2.346731 4.895674 3.315768 2.198341 1.102485 2.119042 4.622571 3.508129 3.403540 4.636956 2.543882 4.898890 4.088370 5.890184 6.291828 7.085179 7.260789 2.315657 2.942866 0.000000 2.498909 2.844167 3.704705 5.695661 2.605559 2.201090 1.107128 2.153414 4.115787 2.842405 2.796487 4.210403 3.319097 4.936312 4.630585 5.179841 6.320767 6.508704 6.999711 2.949499 2.937442 1.779421 0.000000 2.678185 4.214072 6.445854 8.058228 2.187055 2.790818 4.206097 4.838485 1.103757 3.507938 4.822755 5.968040 5.978694 6.936224 6.988025 6.428291 8.127794 7.698633 8.468523 3.202891 2.453873 4.983402 4.476716 0.000000 3.440223 5.370847 6.447818 8.531084 2.187943 2.811250 4.320058 5.351399 1.104865 2.858999 5.760609 7.053904 6.324853 7.848234 7.576104 7.756461 9.141576 9.061052 9.690007 2.634573 2.992360 4.757658 4.635663 1.789457 0.000000 2.784842 5.095392 7.378908 9.311920 2.200864 3.520266 4.802152 5.797582 1.106872 2.770033 5.878286 7.179239 7.033648 8.224057 8.215357 7.625756 9.487413 8.973429 9.825630 3.822775 3.711860 5.475043 4.744563 1.795713 1.784152 0.000000 2.723500 4.539729 5.362948 7.733989 2.195362 2.808991 2.806335 4.237655 3.514805 1.102660 4.861723 6.327891 5.305080 7.118813 6.739393 7.173668 8.513386 8.555884 9.154349 3.113943 3.837293 3.023080 2.227135 4.355263 3.864671 3.790185 0.000000 3.441288 5.545436 5.886563 8.418457 2.186176 2.870674 3.605938 5.081459 2.819544 1.104727 5.816823 7.283426 6.012800 8.001414 7.502691 8.175373 9.407913 9.552842 10.109002 2.639506 3.826377 3.672758 3.524119 3.847861 2.681717 3.114003 1.787886 0.000000 2.744100 5.193586 6.858114 9.136573 2.197127 3.535318 4.147103 5.489786 2.798895 1.106722 5.851169 7.309043 6.697648 8.278133 8.072197 7.944520 9.643366 9.356616 10.128377 3.817311 4.344520 4.564345 3.662200 3.786578 3.222542 2.559256 1.790850 1.784900 0.000000 0.985954 3.232112 6.630024 8.262116 2.086429 3.297695 3.810030 4.565785 2.672068 2.705324 4.308608 5.589654 6.005797 6.814063 7.048288 5.882206 8.042743 7.270366 8.244966 4.172616 3.572656 4.731188 3.297339 2.944569 3.713015 2.574472 3.055047 3.722193 2.562365 0.000000 4.756789 2.373453 6.214567 5.816840 5.884046 5.535688 5.125812 4.106798 6.557160 7.034813 2.714286 2.163786 4.955669 3.436724 4.693789 1.092801 3.920791 2.187425 3.450784 6.554723 5.002807 6.073656 5.086872 5.989948 7.427893 7.065557 6.884585 7.904517 7.457817 5.206797 0.000000 8.125086 5.811127 5.063415 2.524945 8.548211 7.337376 6.484455 4.987472 9.400617 9.554643 4.673767 3.440204 4.230749 2.158992 2.689050 3.922714 1.095004 3.447493 2.192169 7.857818 6.834508 6.736482 6.999132 8.921630 9.821782 10.306806 9.189754 10.033086 10.410725 8.962470 5.015263 0.000000 7.257664 4.799695 7.550513 6.173164 8.301221 7.752135 7.235862 5.941611 8.913156 9.481660 4.689942 3.442200 6.298357 3.921726 5.414439 2.174322 3.436249 1.095499 2.179977 8.677657 7.109609 8.039857 7.322486 8.238618 9.712393 9.475877 9.284821 10.299854 9.959331 7.721647 2.520005 4.357598 0.000000 8.634642 6.101463 7.117921 4.944645 9.399463 8.478554 7.773176 6.280488 10.117124 10.538082 5.417264 3.936842 6.038554 3.444428 4.690339 3.445898 2.177722 2.182341 1.095062 9.214347 7.846003 8.311121 8.084446 9.483275 10.734008 10.871309 10.245764 11.200245 11.217471 9.296752 4.357527 2.534471 2.512634 0.000000 1.532041 1.036026 4.966570 6.148160 2.642175 2.667150 2.568648 2.627622 3.629092 3.705848 2.060073 3.331157 4.079290 4.554260 4.901579 3.782261 5.780835 5.193820 6.049312 3.772018 2.606106 3.663190 2.323361 3.481459 4.520145 4.148976 3.651336 4.606309 4.169874 2.266975 3.330946 6.700037 5.802925 7.121901 0.000000 0.6806067 0.2243699 0.1780061 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= 215 215 216 216 216 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9476 LenP2D= 30837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.55D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -880.555836933113 -880.680751891806 -0.124914958693 -880.759585603520 -0.078833711714 -878.982828912634 1.776756690886 -880.725996575634 -1.743167663000 -880.854784855369 -0.128788279735 -880.924306669450 -0.069521814081 -880.954204343416 -0.029897673966 -880.955031175614 -0.000826832198 -880.955466961066 -0.000435785451 -880.955485129863 -0.000018168797 -880.955491126173 -0.000005996310 -880.955419160726 0.000071965447 -880.955419419328 -0.000000258602 -880.955419293993 0.000000125336 -880.955419655186 -0.000000361193 -880.955419692838 -0.000000037652 -880.955419694130 -0.000000001293 -880.955419694303 -0.000000000172 -880.955419694260 0.000000000043 -880.955419694337 -0.000000000077 -880.955419694 21 8.777512510154e+02 -4.916130843409e+03 1.727849073813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38738162e+00 -1.93334054e+00 -2.43209101e-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 8 8 8 8 6 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 -0.009138397 -0.013008697 0.012848918 0.032418213 -0.013328216 0.016008132 0.026265703 0.084369141 0.021434907 -0.033312633 0.057372359 -0.051422074 0.008880405 0.003873943 -0.005627789 0.008978990 0.010444762 -0.006297226 0.001822792 0.006082494 0.015787962 0.007071904 0.023393302 0.002803263 0.008811727 -0.000612640 -0.001293713 0.005574566 0.001817513 0.005326628 -0.025720111 -0.007505238 -0.006658953 0.010167934 0.008032462 0.002113572 -0.030744323 -0.079441641 -0.021909512 0.001490145 0.006300351 -0.002248628 0.031199227 -0.054086760 0.049834575 0.005344879 -0.011076301 0.003449460 -0.008990670 0.005579278 -0.004884304 -0.001084010 -0.010756039 0.002930570 -0.012769397 0.002585529 -0.003061804 0.001717152 -0.002463828 0.000368372 0.000716112 -0.002621678 -0.000485169 -0.004454569 -0.006293382 -0.002678829 -0.000469951 0.001455868 -0.002004213 -0.006512026 0.001221756 -0.005226533 0.002487114 0.004798761 0.000257540 0.001716675 -0.003925238 0.002185092 -0.000946740 0.000204148 0.001952761 0.002988729 0.005207200 -0.000875811 0.001314285 -0.003100426 -0.002565240 -0.002497884 -0.002679301 -0.009177705 0.000668541 0.000768976 -0.000329410 0.000456736 0.001549787 -0.000497589 -0.001517597 -0.002840539 0.000611059 -0.003513682 -0.000668061 -0.000200334 -0.018419838 -0.010649648 -0.010467975 0.084369141 0.018328148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -880.984033497057 -880.984197532745 -0.000164035688 -880.984197962496 -0.000000429751 -880.984198594334 -0.000000631838 -880.984228952984 -0.000030358649 -880.984226603220 0.000002349763 -880.984229553027 -0.000002949806 -880.984229595950 -0.000000042923 -880.984229676670 -0.000000080720 -880.984229694444 -0.000000017774 -880.984229694880 -0.000000000436 -880.984229694888 -0.000000000009 -880.984229694892 -0.000000000004 -880.984229695 13 8.767155936535e+02 -4.866991182578e+03 1.704217715225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13222 0.85969 0.92387 0.92254 1.13165 1.02653 1.31305 0.44455 0.28881 0.53171 1.13222 0.85951 0.93880 0.89310 1.10961 1.12984 1.23727 0.27124 0.35704 0.49897 1.13256 0.85911 0.97948 0.86410 1.29182 1.09861 0.96376 0.39876 0.23860 0.35056 1.13257 0.85908 0.98271 0.86432 1.24780 1.16971 0.93375 0.35000 0.27374 0.33390 1.17461 0.81395 0.75348 0.44852 0.84745 0.74560 0.86511 0.01554 0.02213 -0.02278 1.17430 0.81413 0.72467 0.64897 0.87839 0.89440 0.88599 0.11312 0.16966 0.13942 1.17421 0.81417 0.71409 0.71006 0.84906 0.96396 0.87576 0.07327 0.27182 0.13855 1.17430 0.81392 0.73956 0.42307 0.89374 0.89211 0.82832 -0.05913 -0.20823 0.28064 1.17424 0.81427 0.72535 0.70340 0.91724 0.91707 0.88137 0.21006 0.22860 0.14579 1.17423 0.81429 0.72554 0.69111 0.89753 0.91820 0.90178 0.17999 0.20472 0.19242 1.17448 0.81367 0.77157 0.39701 0.89347 0.85078 0.76780 0.02064 0.10723 0.18754 1.17433 0.81374 0.75381 0.46713 0.89895 0.93489 0.77794 -0.19660 -0.16436 0.21353 1.17456 0.81370 0.77995 0.42622 0.90027 0.87522 0.71198 0.21174 0.09752 0.18827 1.17433 0.81375 0.75006 0.49443 0.92197 0.90383 0.79042 -0.12515 -0.23334 0.22353 1.17461 0.81362 0.78744 0.42532 0.90385 0.88715 0.67719 0.25805 0.08832 0.18203 1.17437 0.81399 0.75374 0.55733 0.93100 0.93917 0.74441 0.07971 0.16499 0.22691 1.17440 0.81396 0.75629 0.56690 0.92381 0.95303 0.72868 0.10239 0.14755 0.21041 1.17443 0.81411 0.75765 0.53581 0.91683 0.94119 0.73856 -0.00600 0.11656 0.23527 1.17441 0.81413 0.75541 0.53816 0.94018 0.91281 0.75153 0.14629 -0.03838 0.24067 0.51236 0.25599 0.51243 0.25101 0.50852 0.21231 0.51077 0.26309 0.50820 0.25169 0.50734 0.26739 0.50990 0.28376 0.51013 0.24057 0.50763 0.26892 0.50998 0.28472 0.47825 0.14799 0.51152 0.19854 0.50997 0.20110 0.51545 0.24952 0.51509 0.24667 0.42938 0.13443 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C 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 -0.574632 -0.427608 -0.177373 -0.147593 0.336380 -0.443061 -0.584952 0.221706 -0.717380 -0.699812 0.015823 0.326643 -0.179442 0.286189 -0.197588 -0.385618 -0.377411 -0.224419 -0.235215 0.231653 0.236554 0.279168 0.226134 0.240110 0.225261 0.206332 0.249305 0.223455 0.205302 0.373762 0.289945 0.288929 0.235026 0.238239 0.436188 0.00000 2.20127663e+00 -2.85119150e+00 -2.87358182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5951 -7.2470 -0.7304 9.1846 -77.6990 -127.8092 -111.9254 4.7685 0.6535 -1.1236 28.1123 -21.9980 -6.1142 4.7685 0.6535 -1.1236 34.8183 -133.7013 17.7944 29.4416 -70.9557 -6.2517 4.2565 -0.4844 2.9425 -8.4762 -5068.1957 -1922.8014 -362.0226 85.0052 43.0342 162.1842 -86.1885 -11.7271 -67.8455 -1174.1144 -1065.5247 -348.9337 -30.1555 14.8999 10.9578 0 -880.9842297 7.887E-9 5.397E-5 20.9007737,-16.3550025,-4.5457712,3.5452574,0.4858553,-0.8353395 C01 [X(C15H16O4)] 2.2012766 -2.8511915 -0.2873582 @ 0.000087523 0.000037709 -0.000082917 0.000038804 -0.000116446 0.000012031 -0.000058303 -0.000111343 0.000001742 0.000090611 -0.000103381 -0.000003036 -0.000063645 -0.000053190 0.000053166 0.000076405 0.000025310 -0.000052345 -0.000017535 0.000042809 0.000172973 0.000044465 0.000064923 -0.000045060 0.000083110 0.000028309 -0.000001023 0.000087293 -0.000016190 0.000027719 -0.000253637 0.000155330 0.000027284 0.000091244 -0.000051605 -0.000012609 0.000088261 0.000075348 0.000001834 -0.000031092 0.000045649 -0.000021996 -0.000107332 0.000097343 -0.000002357 -0.000012956 -0.000009099 -0.000003276 0.000013008 -0.000023952 0.000009254 0.000006638 0.000017833 -0.000007005 0.000005818 0.000020910 0.000003033 0.000003138 0.000007879 0.000009178 -0.000017292 -0.000016022 -0.000009418 0.000002189 0.000007991 -0.000053319 0.000021233 -0.000024327 -0.000023251 -0.000041515 -0.000013188 -0.000012416 -0.000037094 -0.000019225 0.000025450 -0.000016948 -0.000023715 0.000007291 -0.000036700 0.000023264 -0.000005385 -0.000016755 0.000007729 -0.000015877 -0.000016979 0.000007291 -0.000005380 0.000020902 -0.000034406 0.000025852 -0.000000044 0.000012786 -0.000007134 0.000001465 0.000008168 -0.000006863 -0.000010033 0.000009658 0.000002671 0.000003886 0.000002678 -0.000008580 -0.000028133 -0.000082828 -0.000000233 244.15809999999988 AuxInfo=1/0/N:9,10,18,19,16,17,7,6,12,14,8,11,15,13,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35OOO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s5;s5;s2s8;s11;s3s8;s12;s4s13s14;s12;s14;s16;s17s18;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000264923 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:9,10,18,19,16,17,7,6,12,14,8,11,15,13,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35OOO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s5;s5;s2s8;s11;s3s8;s12;s4s13s14;s12;s14;s16;s17s18;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11472.inp" -scrdir="/scratch/" chk=000264923-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 000264923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 12 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000371 0.000088 0.012064 0.003880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.503851e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1405.0737022174 222 520 222 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:9,10,18,19,16,17,7,6,12,14,8,11,15,13,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35OOO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s5;s5;s2s8;s11;s3s8;s12;s4s13s14;s12;s14;s16;s17s18;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.562795 0.000000 5.664099 4.833738 0.000000 7.316204 5.545000 2.802016 0.000000 1.508221 3.600482 5.300114 7.352696 0.000000 2.404186 3.317788 3.859276 5.943131 1.546938 0.000000 2.875644 2.955037 2.869970 4.996032 2.618803 1.566876 0.000000 3.613807 2.435249 2.403370 3.740790 3.753132 2.587269 1.518097 0.000000 2.471127 4.521013 6.388896 8.316049 1.541199 2.549388 3.966059 4.915810 0.000000 2.471587 4.685345 5.793590 8.146942 1.541267 2.575208 3.167680 4.583982 2.551951 0.000000 3.467348 1.369239 3.653223 4.181008 4.091699 3.273502 2.546555 1.395372 5.109895 5.125539 0.000000 4.822674 2.385133 4.215546 3.689481 5.519993 4.648581 3.926140 2.526692 6.410345 6.603606 1.480451 0.000000 5.041461 3.761094 1.274797 2.444216 4.980339 3.604857 2.553713 1.464281 6.071160 5.705157 2.481727 2.941149 0.000000 5.970916 3.702548 3.761191 2.414151 6.440652 5.317790 4.468632 2.950728 7.353558 7.456179 2.516100 1.425962 2.608407 0.000000 6.116984 4.282528 2.439583 1.262552 6.268204 4.937319 3.978753 2.595579 7.258147 7.128243 2.918867 2.532523 1.553692 1.492759 0.000000 5.289255 2.752236 5.631191 4.865367 6.240841 5.624647 5.062931 3.805199 6.988433 7.388719 2.517734 1.415918 4.356588 2.453077 3.824196 0.000000 7.247151 4.845593 4.947440 2.868711 7.793029 6.694202 5.883725 4.365910 8.633023 8.848127 3.813703 2.460907 3.910425 1.415407 2.514010 2.828086 0.000000 6.695985 4.164581 6.476403 5.098252 7.626633 6.936960 6.342184 4.978293 8.323137 8.788555 3.811765 2.452285 5.234091 2.826228 4.318941 1.412362 2.443360 0.000000 7.561975 5.034832 6.195543 4.278363 8.315025 7.401627 6.692177 5.208702 9.066741 9.443520 4.322203 2.841784 5.059923 2.451807 3.813015 2.454252 1.410548 1.415972 0.000000 3.370910 4.393205 3.866997 6.200432 2.157646 1.105045 2.203231 3.278225 2.820985 2.791468 4.191064 5.491376 3.951933 5.965462 5.355330 6.560072 7.330725 7.817986 8.158035 0.000000 2.683401 3.049270 4.020544 5.674425 2.164400 1.106358 2.204238 2.584298 2.671852 3.508068 2.974687 4.174127 3.555774 4.862973 4.647795 5.065542 6.161854 6.320144 6.794589 1.769807 0.000000 3.844019 4.005235 2.346731 4.895673 3.315768 2.198340 1.102485 2.119042 4.622570 3.508128 3.403540 4.636955 2.543882 4.898890 4.088369 5.890183 6.291827 7.085178 7.260788 2.315657 2.942865 0.000000 2.498909 2.844166 3.704705 5.695660 2.605559 2.201091 1.107128 2.153414 4.115787 2.842405 2.796488 4.210403 3.319097 4.936311 4.630584 5.179841 6.320766 6.508704 6.999711 2.949500 2.937442 1.779421 0.000000 2.678186 4.214072 6.445854 8.058227 2.187055 2.790818 4.206097 4.838485 1.103756 3.507938 4.822755 5.968040 5.978694 6.936224 6.988025 6.428291 8.127794 7.698633 8.468522 3.202891 2.453873 4.983402 4.476717 0.000000 3.440223 5.370847 6.447819 8.531084 2.187943 2.811250 4.320058 5.351399 1.104865 2.858999 5.760609 7.053904 6.324854 7.848234 7.576104 7.756462 9.141576 9.061051 9.690006 2.634573 2.992360 4.757658 4.635663 1.789456 0.000000 2.784842 5.095392 7.378908 9.311919 2.200863 3.520265 4.802152 5.797581 1.106871 2.770033 5.878285 7.179238 7.033648 8.224057 8.215357 7.625756 9.487413 8.973428 9.825630 3.822775 3.711859 5.475043 4.744563 1.795712 1.784151 0.000000 2.723500 4.539728 5.362948 7.733989 2.195362 2.808991 2.806335 4.237655 3.514805 1.102660 4.861723 6.327891 5.305080 7.118812 6.739392 7.173668 8.513386 8.555884 9.154348 3.113943 3.837293 3.023080 2.227135 4.355263 3.864671 3.790185 0.000000 3.441289 5.545436 5.886563 8.418457 2.186176 2.870675 3.605938 5.081460 2.819544 1.104727 5.816823 7.283426 6.012801 8.001414 7.502690 8.175374 9.407913 9.552842 10.109002 2.639505 3.826376 3.672759 3.524120 3.847861 2.681717 3.114003 1.787887 0.000000 2.744101 5.193586 6.858115 9.136573 2.197127 3.535318 4.147103 5.489786 2.798896 1.106723 5.851169 7.309043 6.697649 8.278133 8.072197 7.944521 9.643367 9.356615 10.128378 3.817312 4.344520 4.564346 3.662200 3.786578 3.222541 2.559256 1.790851 1.784900 0.000000 0.985954 3.232112 6.630024 8.262116 2.086429 3.297695 3.810030 4.565785 2.672068 2.705324 4.308608 5.589654 6.005798 6.814064 7.048288 5.882207 8.042743 7.270366 8.244966 4.172616 3.572656 4.731188 3.297340 2.944569 3.713015 2.574472 3.055047 3.722193 2.562365 0.000000 4.756789 2.373454 6.214567 5.816841 5.884046 5.535687 5.125811 4.106798 6.557159 7.034812 2.714286 2.163787 4.955670 3.436725 4.693789 1.092802 3.920791 2.187425 3.450784 6.554723 5.002807 6.073655 5.086872 5.989948 7.427893 7.065556 6.884584 7.904516 7.457817 5.206797 0.000000 8.125086 5.811128 5.063415 2.524945 8.548211 7.337376 6.484455 4.987472 9.400617 9.554642 4.673767 3.440205 4.230749 2.158992 2.689050 3.922714 1.095004 3.447493 2.192169 7.857818 6.834508 6.736482 6.999132 8.921631 9.821782 10.306806 9.189754 10.033087 10.410726 8.962471 5.015264 0.000000 7.257664 4.799695 7.550513 6.173164 8.301220 7.752134 7.235861 5.941610 8.913156 9.481659 4.689941 3.442199 6.298356 3.921726 5.414439 2.174321 3.436248 1.095499 2.179977 8.677657 7.109610 8.039856 7.322486 8.238618 9.712393 9.475877 9.284820 10.299854 9.959331 7.721647 2.520006 4.357598 0.000000 8.634642 6.101464 7.117921 4.944645 9.399463 8.478554 7.773176 6.280488 10.117124 10.538082 5.417265 3.936842 6.038554 3.444429 4.690339 3.445898 2.177722 2.182342 1.095062 9.214348 7.846004 8.311121 8.084446 9.483275 10.734008 10.871309 10.245764 11.200245 11.217472 9.296753 4.357528 2.534471 2.512634 0.000000 1.532040 1.036026 4.966571 6.148161 2.642175 2.667150 2.568648 2.627622 3.629091 3.705847 2.060073 3.331158 4.079291 4.554260 4.901579 3.782261 5.780836 5.193820 6.049312 3.772018 2.606106 3.663190 2.323362 3.481459 4.520144 4.148975 3.651336 4.606309 4.169874 2.266975 3.330946 6.700038 5.802925 7.121902 0.000000 C15H16O4 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 0 244.15809999999988 AuxInfo=1/0/N:9,10,18,19,16,17,7,6,12,14,8,11,15,13,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:35OOO1O1CCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s7;s5;s5;s2s8;s11;s3s8;s12;s4s13s14;s12;s14;s16;s17s18;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;s16;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6806068 0.2243699 0.1780061 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= 10731 NPrTT= 55062 LenC2= 9476 LenP2D= 30837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.55D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -880.585788678988 -880.624885627224 -0.039096948236 -880.331691167172 0.293194460052 -880.630255539517 -0.298564372345 -880.925402603478 -0.295147063961 -880.966356387643 -0.040953784164 -880.980580263310 -0.014223875667 -880.983666369982 -0.003086106673 -880.984025339741 -0.000358969759 -880.984132766577 -0.000107426836 -880.984152403541 -0.000019636964 -880.984154417340 -0.000002013798 -880.984203890325 -0.000049472986 -880.984203055479 0.000000834847 -880.984204022925 -0.000000967446 -880.984204139053 -0.000000116129 -880.984204215455 -0.000000076401 -880.984204219126 -0.000000003671 -880.984204219389 -0.000000000263 -880.984204219433 -0.000000000044 -880.984204219456 -0.000000000024 -880.984204219 21 8.767158529376e+02 -4.866992030639e+03 1.704218271265e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922939. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 9.86D+02 1.72D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 4.33D+02 3.52D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.01D+00 6.66D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 4.63D-04 1.37D-03. 73 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 9.33D-08 2.62D-05. 12 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.21D-11 3.10D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 2.82D-15 6.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 507 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.186 -16.962 212.213 9.820 4.093 97.206 396.365 -40.207 596.220 28.860 26.360 155.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2716.100S Mon Mar 5 21:08:08 2018 -18.80697 -18.78724 -18.75928 -18.74081 -9.99363 -9.98822 -9.98725 -9.97386 -9.93540 -9.92677 -9.92384 -9.92071 -9.91917 -9.91778 -9.91306 -9.91281 -9.91200 -9.91044 -9.90321 -0.97833 -0.96182 -0.95641 -0.92423 -0.79996 -0.75942 -0.74085 -0.70569 -0.69814 -0.66269 -0.64994 -0.62571 -0.60405 -0.55875 -0.55071 -0.54597 -0.53537 -0.49445 -0.47983 -0.46269 -0.45444 -0.43429 -0.41783 -0.41373 -0.41042 -0.39813 -0.39170 -0.39074 -0.38177 -0.37397 -0.36942 -0.35888 -0.35497 -0.34819 -0.34503 -0.34279 -0.33801 -0.32843 -0.32012 -0.31797 -0.30999 -0.30492 -0.29869 -0.28568 -0.26812 -0.24910 -0.23953 -0.21748 -0.19816 -0.18531 -0.13143 -0.06941 -0.03782 -0.00099 0.00422 0.04420 0.06150 0.07614 0.08391 0.09369 0.10008 0.10429 0.11318 0.11653 0.12331 0.12793 0.12896 0.13873 0.14338 0.14773 0.15827 0.15952 0.16552 0.17255 0.18093 0.18574 0.18757 0.19754 0.20182 0.21298 0.22895 0.23236 0.23611 0.24647 0.24955 0.25896 0.26157 0.26847 0.27302 0.27654 0.29026 0.29407 0.30054 0.30469 0.31457 0.31553 0.32226 0.32993 0.33880 0.34187 0.35015 0.35716 0.36302 0.36506 0.36875 0.36990 0.37345 0.39016 0.39934 0.40384 0.41319 0.41665 0.42860 0.43142 0.44262 0.44495 0.45254 0.46951 0.48839 0.48972 0.49888 0.50765 0.51817 0.52557 0.54067 0.54647 0.57625 0.58136 0.59140 0.59716 0.61209 0.62149 0.64702 0.67983 0.68926 0.70075 0.70503 0.72732 0.75701 0.77830 0.78909 0.79666 0.81953 0.83782 0.84183 0.86835 0.87241 0.88667 0.89320 0.91894 0.92449 0.93768 0.95428 0.97161 0.99111 0.99921 1.02885 1.03560 1.04416 1.06570 1.07504 1.08000 1.10825 1.11107 1.12063 1.12458 1.13856 1.15636 1.16945 1.17879 1.21750 1.22281 1.23262 1.24147 1.26157 1.29033 1.31848 1.38889 1.46102 1.48246 1.62710 1.68674 1.71483 1.82263 22.27561 22.45441 22.46666 22.56564 22.57040 22.58049 22.60969 22.61045 22.63697 22.64469 22.66956 22.69218 22.70361 22.75379 22.78499 41.46679 41.54190 41.55635 41.58514 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C 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 -0.574587 -0.427590 -0.177394 -0.147598 0.336161 -0.442985 -0.584906 0.221669 -0.717458 -0.699629 0.015722 0.326639 -0.179400 0.286458 -0.197684 -0.385586 -0.377487 -0.224417 -0.235219 0.231687 0.236545 0.279163 0.226161 0.240132 0.225276 0.206354 0.249299 0.223465 0.205251 0.373730 0.289899 0.288944 0.235010 0.238217 0.436159 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 O O O O C C C C C C C C C C C C C C C -0.200856 0.008569 -0.177394 -0.147598 0.336161 0.025246 -0.079582 0.221669 -0.045696 -0.021615 0.015722 0.326639 -0.179400 0.286458 -0.197684 -0.095687 -0.088543 0.010593 0.002998 0.00000 -2.36786123e+00 -2.72911780e+00 4.92578994e-02 2.40185997e+02 -1.69621197e+01 2.12212558e+02 9.81989485e+00 4.09293834e+00 9.72055552e+01 -6.5593 -0.0008 -0.0008 -0.0006 6.9692 11.7405 34.1112 47.8070 57.8733 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0125 47.7219 57.8616 94.3188 106.2405 129.7184 160.7527 190.5943 196.2897 199.7732 214.2332 242.9845 265.0292 288.9211 301.8865 338.4411 366.4931 371.1609 380.4151 399.2330 408.8502 420.9312 440.2343 450.9839 474.8616 495.9057 514.3528 570.8928 619.7977 654.4725 678.9861 689.5453 720.0480 734.5929 790.8237 799.8800 849.3307 863.5675 873.5417 920.5414 925.9110 928.6994 949.9732 955.1602 961.6446 989.7138 1001.5244 1008.4728 1013.4319 1039.6646 1042.3037 1084.7352 1104.9234 1135.2385 1164.1573 1172.9752 1185.4076 1215.0206 1240.7739 1263.5440 1276.2456 1286.5253 1302.4626 1321.8022 1347.5476 1359.3534 1383.8683 1394.2829 1400.0495 1435.0471 1452.7782 1458.9861 1461.5808 1471.5443 1475.6107 1478.0538 1483.0804 1497.8497 1525.5558 1568.4832 1575.6140 1598.6763 1614.7804 2756.8560 2978.2789 2983.4717 2995.5613 3001.4658 3055.8226 3069.6449 3073.4049 3077.6838 3093.7579 3100.2634 3134.9962 3149.8723 3164.7116 3181.2379 3621.9146 4.0498 5.2914 8.5141 4.3051 3.6130 4.4090 3.4797 4.1423 1.3963 2.7370 1.0967 1.2366 2.8787 3.1782 3.1231 3.2392 5.8904 4.2712 4.4799 3.4156 4.6445 3.1238 5.8566 4.3732 3.8258 6.1792 3.2596 4.7794 5.7398 6.2557 4.3261 4.7587 4.6615 3.5749 1.5421 2.6085 2.6802 2.8779 2.9285 1.5763 1.8617 2.6256 1.9665 1.4600 2.0324 1.3995 1.7177 1.3634 2.1228 1.9749 3.3573 2.3733 1.5298 1.4965 2.1753 1.1624 2.0929 2.0858 1.7322 1.5792 1.6625 2.7564 1.6193 2.1499 1.5769 2.2852 1.2261 10.0089 1.2153 2.2163 1.1373 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