Gaussian 09 GINC-KIMIK2033 CBGUSER 000121667 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.08199999999994 0 1 AuxInfo=1/0/N:14,13,12,10,8,7,9,11,6,4,3,5,2,1/rA:30OOOOOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16067.inp" -scrdir="/scratch/" chk=000121667.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121667 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 10 11 11 13 7 22 8 23 9 24 12 27 8 9 15 10 16 11 17 12 18 19 20 21 14 25 26 28 29 30 1.4287 1.4257 1.4273 1.419 1.4284 0.9725 1.4252 0.9724 1.4274 0.9725 1.4159 0.9725 1.5288 1.5287 1.097 1.5305 1.097 1.5287 1.0965 1.5255 1.0986 1.0986 1.0951 1.0937 1.5139 1.0958 1.0954 1.0937 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 8 9 12 3 3 3 8 8 9 4 4 4 7 7 10 5 5 5 7 7 11 1 1 1 8 8 12 1 1 1 2 2 9 6 6 6 10 10 20 2 2 2 14 14 25 13 13 13 28 28 29 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 13 22 23 24 27 8 9 15 9 15 15 7 10 16 10 16 16 7 11 17 11 17 17 8 12 18 12 18 18 2 9 19 9 19 19 10 20 21 20 21 21 14 25 26 25 26 26 28 29 30 29 30 30 112.5477 111.3167 107.4196 107.9859 108.0777 107.6126 108.0153 109.45 106.3937 111.2176 111.0066 110.5961 109.3057 109.3028 107.3891 110.7859 109.4036 110.5814 109.385 108.2513 106.8047 111.3323 110.2761 110.6568 109.9495 107.5441 108.474 111.7254 111.0419 107.9781 109.7316 110.5262 109.8994 107.9382 108.1001 110.5874 108.5644 107.7562 108.3662 111.4733 111.7354 108.818 109.0049 109.8288 110.7891 109.625 108.6374 108.9345 110.9675 110.6255 110.619 108.8174 108.8023 106.8938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 13 13 13 11 11 11 22 22 22 23 23 23 24 24 24 27 27 27 3 3 3 9 9 9 15 15 15 3 3 3 8 8 8 15 15 15 4 4 4 7 7 7 16 16 16 5 5 5 7 7 7 17 17 17 1 1 1 8 8 8 18 18 18 2 2 2 25 25 25 26 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 11 11 11 11 11 11 13 13 13 7 7 7 8 8 8 9 9 9 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 8 12 18 2 9 19 1 9 19 14 25 26 8 9 15 7 10 16 7 11 17 10 20 21 4 10 16 4 10 16 4 10 16 5 11 17 5 11 17 5 11 17 1 12 18 1 12 18 1 12 18 1 2 19 1 2 19 1 2 19 6 20 21 6 20 21 6 20 21 28 29 30 28 29 30 28 29 30 63.2013 -174.9451 -58.3989 178.9034 -62.1709 60.1624 -59.4942 179.9981 60.3511 179.3985 -60.4817 59.9066 57.9227 179.1508 -61.3264 -61.8677 59.5393 179.5396 60.5796 -60.8938 179.9218 -58.1763 62.6891 -179.7178 -69.8085 169.6867 47.5221 170.0677 49.5629 -72.6017 46.4739 -74.0309 163.8045 72.5552 -167.8514 -44.6206 -168.1741 -48.5808 74.65 -44.3466 75.2468 -161.5224 -176.3995 64.2709 -56.345 -55.8929 -175.2225 64.1615 65.5811 -53.7485 -174.3645 174.1495 -65.8421 52.2201 53.8851 173.8935 -68.0443 -69.128 50.8805 168.9426 58.7889 -59.754 178.2423 179.5306 60.9877 -61.016 -58.0819 -176.6247 61.3715 179.8105 -59.3044 58.9487 59.565 -179.5499 -61.2968 -59.3704 61.5147 179.7678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6324 LenP2D= 21189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.71D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00328 0.00485 0.00560 0.00710 0.00825 0.00952 0.01293 0.01371 0.01510 0.01552 0.02972 0.03293 0.04124 0.04723 0.04796 0.05094 0.05386 0.05489 0.05541 0.05643 0.05766 0.05834 0.05910 0.05976 0.06349 0.06828 0.06983 0.07251 0.07769 0.08399 0.09251 0.10964 0.11575 0.12206 0.12528 0.13620 0.13944 0.14307 0.15993 0.16017 0.16038 0.16206 0.16784 0.17052 0.17242 0.17962 0.18567 0.19155 0.19960 0.20887 0.22088 0.22571 0.25494 0.25991 0.28917 0.29134 0.29644 0.30616 0.31306 0.31954 0.33258 0.33838 0.33991 0.34148 0.34218 0.34223 0.34238 0.34250 0.34379 0.34476 0.34636 0.35856 0.37639 0.38677 0.41373 0.41467 0.42234 0.44311 0.49821 0.52834 0.53088 0.53463 0.69830 RFO step: Lambda=-1.10681729D-06. 1 2 3 0.00241664 0.00000321 0.00000000 0.00000228 0.00000119 0.00000119 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 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 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 2.80643 2.80220 2.69408 2.80507 2.76057 1.87807 2.79583 1.87744 2.76355 1.87451 2.76512 1.87553 2.92381 2.89452 2.11085 2.91115 2.08640 2.91989 2.09634 2.89462 2.10933 2.11389 2.09846 2.08065 2.88460 2.09960 2.09008 2.08822 2.08501 2.08546 1.93500 2.00305 1.86730 1.90149 1.87143 1.86492 1.90950 1.89111 1.93040 1.95448 1.89484 1.88368 1.90706 1.95929 1.80766 1.96558 1.90032 1.91672 1.88272 1.90033 1.95466 1.92898 1.91013 1.88737 1.89170 1.83592 1.90324 1.98978 1.92998 1.90942 1.89959 1.94463 1.88900 1.85865 1.94532 1.92705 1.93282 1.94414 1.85418 1.90116 1.92736 1.90385 1.87068 1.90053 1.89769 1.94740 1.94754 1.89880 1.92249 1.92781 1.93501 1.89202 1.89334 1.89212 1.08668 -3.06181 -1.01539 3.13939 -1.09944 1.02250 -1.23485 2.94997 0.84723 -3.01566 -0.90655 1.15985 0.84241 2.97775 -1.24403 -1.17829 1.01528 3.08182 -3.06826 1.12103 -0.96527 -0.95909 1.15960 -3.05238 -1.11894 2.97431 0.84409 3.06728 0.87734 -1.25287 0.98926 -1.20068 2.95229 1.25967 -2.94779 -0.87104 -2.91586 -0.84013 1.23662 -0.83126 1.24446 -2.96197 -3.13913 1.10616 -1.05378 -0.97784 -3.01574 1.10751 1.14308 -0.89481 -3.05475 3.01939 -1.19475 0.91970 0.95438 3.02342 -1.14531 -1.13613 0.93292 3.04737 1.08607 -1.05776 3.13499 -3.12714 1.01221 -1.07822 -0.95615 -3.09998 1.09278 -3.12682 -1.03726 1.06053 1.07721 -3.11641 -1.01862 -1.05105 1.03852 3.13631 -0.00025 -0.00020 -0.00003 0.00005 -0.00019 -0.00003 0.00002 -0.00005 -0.00019 -0.00011 0.00000 -0.00003 0.00013 0.00010 0.00002 0.00008 -0.00002 0.00004 -0.00007 -0.00004 0.00003 0.00003 0.00000 -0.00001 -0.00007 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00013 -0.00004 0.00009 -0.00004 0.00005 -0.00003 -0.00003 0.00006 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00000 -0.00005 0.00002 0.00000 0.00000 0.00014 -0.00011 -0.00005 0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00006 -0.00003 -0.00003 0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00002 -0.00009 -0.00002 0.00004 0.00011 0.00000 -0.00004 -0.00001 -0.00003 -0.00002 0.00005 0.00003 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00007 0.00012 0.00010 -0.00009 -0.00006 -0.00004 0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00005 -0.00001 -0.00001 0.00004 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00007 0.00003 0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00009 0.00006 0.00003 -0.00010 0.00004 0.00002 -0.00013 0.00002 -0.00001 0.00003 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00007 -0.00002 -0.00005 -0.00007 -0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00074 -0.00073 0.00027 0.00107 -0.00058 0.00014 0.00041 0.00010 0.00000 0.00001 0.00046 -0.00001 0.00042 0.00034 0.00017 0.00019 -0.00018 0.00010 -0.00001 -0.00016 0.00012 0.00001 -0.00010 -0.00004 -0.00032 -0.00006 0.00006 0.00000 -0.00003 -0.00001 0.00045 -0.00051 -0.00029 -0.00030 0.00042 -0.00002 0.00013 0.00008 0.00044 -0.00009 -0.00066 0.00012 -0.00050 0.00029 0.00023 -0.00083 0.00069 0.00024 0.00040 0.00065 -0.00052 -0.00020 -0.00011 -0.00022 -0.00102 0.00045 0.00029 0.00059 -0.00061 0.00033 0.00014 -0.00017 0.00003 0.00026 -0.00015 -0.00011 -0.00038 0.00004 -0.00039 0.00051 0.00036 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1.90380 1.99060 1.92934 1.90944 1.89979 1.94419 1.88926 1.85896 1.94507 1.92698 1.93227 1.94397 1.85394 1.90207 1.92757 1.90366 1.87049 1.89998 1.89729 1.94805 1.94800 1.89879 1.92279 1.92768 1.93505 1.89193 1.89323 1.89210 1.08968 -3.05821 -1.01123 3.13803 -1.10056 1.02118 -1.23555 2.94951 0.84682 -3.01733 -0.90788 1.15797 0.84327 2.97921 -1.24202 -1.17989 1.01226 3.07956 -3.06822 1.12060 -0.96563 -0.95746 1.16189 -3.05056 -1.11743 2.97619 0.84592 3.06801 0.87844 -1.25183 0.99063 -1.19894 2.95397 1.25855 -2.94781 -0.87147 -2.91641 -0.83958 1.23676 -0.83317 1.24366 -2.96319 -3.14032 1.10467 -1.05540 -0.98014 -3.01833 1.10478 1.14109 -0.89711 -3.05718 3.01877 -1.19518 0.91911 0.95316 3.02239 -1.14650 -1.13703 0.93220 3.04649 1.08513 -1.05875 3.13355 -3.12878 1.01053 -1.08036 -0.95801 -3.10188 1.09041 -3.12604 -1.03647 1.06124 1.07841 -3.11520 -1.01750 -1.05061 1.03896 3.13667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000254 0.000055 0.008460 0.002417 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.833693e-06 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 10 11 11 13 7 22 8 23 9 24 12 27 8 9 15 10 16 11 17 12 18 19 20 21 14 25 26 28 29 30 1.4851 1.4829 1.4256 1.4844 1.4608 0.9938 1.4795 0.9935 1.4624 0.9919 1.4632 0.9925 1.5472 1.5317 1.117 1.5405 1.1041 1.5451 1.1093 1.5318 1.1162 1.1186 1.1105 1.101 1.5265 1.1111 1.106 1.105 1.1033 1.1036 -DE/DX = -0.0003|-DE/DX = -0.0002|-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 = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 11 7 8 9 12 3 3 3 8 8 9 4 4 4 7 7 10 5 5 5 7 7 11 1 1 1 8 8 12 1 1 1 2 2 9 6 6 6 10 10 20 2 2 2 14 14 25 13 13 13 28 28 29 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 13 22 23 24 27 8 9 15 9 15 15 7 10 16 10 16 16 7 11 17 11 17 17 8 12 18 12 18 18 2 9 19 9 19 19 10 20 21 20 21 21 14 25 26 25 26 26 28 29 30 29 30 30 110.8674 114.7665 106.9883 108.9476 107.2252 106.8519 109.4064 108.3527 110.6037 111.9837 108.5664 107.9266 109.2664 112.2588 103.5715 112.6193 108.8801 109.8198 107.872 108.8806 111.9937 110.5222 109.4423 108.1386 108.3862 105.1902 109.0475 114.0059 110.5796 109.4018 108.8385 111.4193 108.2319 106.4929 111.4588 110.4119 110.7424 111.3912 106.2365 108.9287 110.4298 109.0828 107.1821 108.8921 108.7298 111.578 111.5861 108.793 110.1505 110.4553 110.868 108.4047 108.4806 108.4105 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 11 11 11 10 10 10 13 13 13 11 11 11 22 22 22 23 23 23 24 24 24 27 27 27 3 3 3 9 9 9 15 15 15 3 3 3 8 8 8 15 15 15 4 4 4 7 7 7 16 16 16 5 5 5 7 7 7 17 17 17 1 1 1 8 8 8 18 18 18 2 2 2 25 25 25 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 10 10 10 11 11 11 11 11 11 13 13 13 7 7 7 8 8 8 9 9 9 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 8 12 18 2 9 19 1 9 19 14 25 26 8 9 15 7 10 16 7 11 17 10 20 21 4 10 16 4 10 16 4 10 16 5 11 17 5 11 17 5 11 17 1 12 18 1 12 18 1 12 18 1 2 19 1 2 19 1 2 19 6 20 21 6 20 21 6 20 21 28 29 30 28 29 30 28 29 62.2624 -175.4287 -58.1773 179.8739 -62.9932 58.5851 -70.7519 169.0208 48.543 -172.7845 -51.9417 66.4545 48.2665 170.6123 -71.2774 -67.5112 58.1712 176.5754 -175.7982 64.2303 -55.306 -54.9517 66.4401 -174.8887 -64.1104 170.4153 48.363 175.7425 50.2682 -71.7842 56.6807 -68.7936 169.154 72.1736 -168.896 -49.9068 -167.0663 -48.1359 70.8533 -47.6279 71.3025 -169.7083 -179.8591 63.3783 -60.3771 -56.0263 -172.7889 63.4558 65.4935 -51.269 -175.0244 172.9981 -68.4543 52.6951 54.6817 173.2293 -65.6213 -65.0953 53.4522 174.6016 62.2271 -60.6054 179.6218 -179.1721 57.9955 -61.7774 -54.7832 -177.6157 62.6115 -179.1539 -59.4304 60.7639 61.7194 -178.5571 -58.3628 -60.2205 59.503 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 192.08199999999994 AuxInfo=1/0/N:14,13,12,10,8,7,9,11,6,4,3,5,2,1/rA:30OOOOOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333220 0.000000 4.106991 4.786889 0.000000 3.662500 5.517106 2.890526 0.000000 3.653778 2.829963 2.946289 4.795800 0.000000 2.748762 4.821706 6.090843 4.231520 6.255928 0.000000 2.872255 3.753616 1.428362 2.410223 2.413063 4.905321 0.000000 2.423973 4.178852 2.393360 1.425207 3.759318 3.755734 1.528808 0.000000 2.428563 2.391267 2.414816 3.759698 1.427383 5.039121 1.528707 2.523062 0.000000 1.428688 3.622150 3.746405 2.411577 4.132390 2.388995 2.518007 1.530491 2.885263 0.000000 1.425705 1.427318 3.761282 4.152878 2.396054 4.037739 2.524691 2.886728 1.528689 2.374001 0.000000 2.383742 4.709645 4.909019 2.957761 5.608529 1.415917 3.878869 2.529426 4.290355 1.525494 3.687179 0.000000 2.761426 1.418980 6.041294 6.289930 4.122997 4.571639 4.870190 5.029699 3.678994 4.076960 2.350161 4.880645 0.000000 4.139874 2.388372 7.160355 7.699375 5.003867 5.864597 6.127910 6.379704 4.773921 5.518720 3.678565 6.236238 1.513851 0.000000 3.411887 4.192971 2.031753 2.586162 2.567916 5.204525 1.096972 2.177837 2.172584 2.892572 2.905463 4.299482 5.197204 6.512555 0.000000 2.737715 4.425264 2.543552 2.041836 4.190327 4.046060 2.157536 1.096988 2.864441 2.173983 3.354972 2.737904 5.324796 6.543742 3.063066 0.000000 2.773690 2.585538 2.566082 4.206432 2.035835 5.400853 2.168162 2.893829 1.096467 3.395111 2.172953 4.587700 3.935666 4.811337 3.062802 2.808907 0.000000 2.059794 3.909931 4.148896 2.659518 4.243341 2.602180 2.811624 2.180989 3.257177 1.098593 2.603890 2.137423 4.220886 5.729231 2.756637 3.088777 4.023144 0.000000 2.075038 2.053893 4.185623 4.326094 2.601211 4.177047 2.845458 3.303242 2.173683 2.638637 1.098600 3.994906 2.586680 3.977728 2.800107 4.029365 3.078914 2.386066 0.000000 2.655410 4.864733 5.021458 3.381973 5.887288 2.037078 4.189183 2.805175 4.484313 2.179294 4.021698 1.095059 5.102477 6.313956 4.832608 2.564539 4.516570 3.064090 4.575303 0.000000 3.351054 5.676136 5.150214 2.672770 6.237254 2.043743 4.243290 2.808726 4.966272 2.181518 4.531842 1.093699 5.888314 7.282449 4.523167 3.089284 5.327132 2.501567 4.711097 1.779881 0.000000 4.631779 5.603536 0.972546 2.496910 3.796510 6.258099 1.953918 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AuxInfo=1/0/N:14,13,12,10,8,7,9,11,6,4,3,5,2,1/rA:30OOOOOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365711 0.000000 4.190852 4.789048 0.000000 3.784423 5.607299 2.919389 0.000000 3.763666 2.874971 2.938374 4.871165 0.000000 2.836943 4.958312 6.255480 4.410975 6.428938 0.000000 2.925280 3.742381 1.460830 2.468478 2.420671 5.031171 0.000000 2.453970 4.184257 2.455582 1.479489 3.800022 3.856003 1.547214 0.000000 2.501957 2.381313 2.426777 3.837982 1.462406 5.190093 1.531715 2.552318 0.000000 1.485100 3.688193 3.830873 2.507737 4.233094 2.464751 2.569142 1.540517 2.969572 0.000000 1.482861 1.425645 3.791054 4.259069 2.447140 4.170434 2.528437 2.901300 1.545137 2.444028 0.000000 2.396656 4.758458 5.015694 3.088118 5.709255 1.463237 3.946360 2.576725 4.367750 1.531768 3.744221 0.000000 2.986861 1.484381 6.155788 6.566723 4.146217 4.918938 4.971482 5.209623 3.756778 4.326528 2.451305 5.154832 0.000000 4.356705 2.423262 7.175580 7.936458 4.907913 6.292466 6.154069 6.525816 4.765451 5.767533 3.736593 6.549983 1.526467 0.000000 3.404833 4.129775 2.128421 2.676606 2.544682 5.255600 1.117011 2.177647 2.155718 2.877651 2.842605 4.318710 5.191398 6.436797 0.000000 2.744213 4.416958 2.605484 2.043157 4.236001 4.137985 2.172187 1.104077 2.884596 2.178432 3.362107 2.767631 5.518526 6.710595 3.081176 0.000000 2.775973 2.555729 2.592778 4.227995 2.141114 5.488729 2.169781 2.884329 1.109335 3.422812 2.164558 4.595214 4.016287 4.818850 3.074176 2.780035 0.000000 2.129183 3.982787 4.229955 2.787259 4.329546 2.679474 2.861525 2.197267 3.338173 1.116210 2.672875 2.174438 4.432951 5.942325 2.721896 3.107526 4.061633 0.000000 2.118520 2.109645 4.204346 4.411288 2.656372 4.268381 2.833266 3.285014 2.200998 2.663798 1.118621 4.019689 2.660442 4.030663 2.693556 4.016142 3.100379 2.402398 0.000000 2.623578 4.867470 5.065235 3.442537 5.935725 2.135291 4.197524 2.803721 4.500972 2.164022 4.033373 1.110459 5.370898 6.629422 4.811860 2.538611 4.454749 3.088991 4.570465 0.000000 3.374934 5.730421 5.257799 2.794672 6.334499 2.062584 4.314032 2.852653 5.044781 2.176231 4.593466 1.101031 6.161098 7.592195 4.560321 3.114512 5.337326 2.530501 4.738668 1.801344 0.000000 4.671297 5.606647 0.993834 2.439187 3.845173 6.354645 1.992512 2.513549 3.275972 4.008028 4.487302 5.028971 6.913004 8.020565 2.440607 2.674822 3.473963 4.364611 4.811003 5.109235 5.062538 0.000000 4.034440 5.785283 3.340823 0.993500 4.940569 4.498133 2.704520 2.032357 4.086522 2.682116 4.372140 3.377834 6.634523 8.059990 2.488171 2.880386 4.694597 2.541062 4.267734 3.991319 2.997050 2.884523 0.000000 4.023990 2.525219 3.774137 5.717984 0.991948 6.788331 3.276264 4.525046 1.995430 4.784202 2.630764 6.196786 3.741425 4.231802 3.486255 4.848812 2.358416 4.932378 2.942659 6.351705 6.935749 4.725514 5.829379 0.000000 3.346114 2.122700 6.348758 6.629120 4.191921 5.043790 5.073251 5.395655 4.007064 4.444210 2.657685 5.370276 1.111063 2.193634 5.049683 5.904461 4.530094 4.267472 2.378643 5.794649 6.277254 7.061387 6.529755 3.886521 0.000000 2.704308 2.116844 6.460844 6.452267 4.872938 4.131659 5.223105 5.129635 4.185566 4.038698 2.761777 4.558870 1.106023 2.189895 5.516680 5.362989 4.360861 4.237090 3.052790 4.729333 5.600313 7.126973 6.567333 4.594351 1.802638 0.000000 2.391095 4.242880 6.286001 4.871734 6.076205 0.992489 5.014787 4.033122 4.875660 2.579040 3.685500 1.992011 4.061415 5.374629 5.299553 4.266792 5.120734 2.868748 3.866340 2.415460 2.873797 6.536211 4.999198 6.302562 4.278883 3.197983 0.000000 5.067375 3.395785 8.178039 8.728955 5.902821 6.614190 7.080957 7.356496 5.756616 6.438322 4.592534 7.088905 2.171032 1.105040 7.292782 7.580352 5.866155 6.526748 4.739480 7.219456 8.123752 8.991859 8.798210 5.252737 2.547695 2.535530 5.666181 0.000000 4.493504 2.667154 7.231895 8.087135 5.202447 6.470883 6.336174 6.628248 4.914050 5.969868 4.046517 6.638839 2.173625 1.103341 6.793847 6.629823 4.714788 6.336074 4.595707 6.532392 7.718922 8.088911 8.340745 4.495966 3.107602 2.534732 5.535469 1.791191 0.000000 4.913825 2.684497 7.149837 8.241485 4.592606 7.088783 6.229690 6.848438 4.780263 6.259897 3.989313 7.224673 2.179021 1.103578 6.437742 7.086117 4.887547 6.365605 4.191948 7.344229 8.228633 8.048373 8.324176 3.792896 2.536457 3.107188 6.222002 1.792238 1.790070 0.000000 0.7565537 0.5025559 0.3148082 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6290 LenP2D= 20954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.93D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -764.499388829899 -764.531141686550 -0.031752856651 -764.781692911704 -0.250551225154 -764.796243220456 -0.014550308751 -764.799382519821 -0.003139299365 -764.799739758463 -0.000357238642 -764.799746215544 -0.000006457081 -764.799747604851 -0.000001389307 -764.799827701299 -0.000080096447 -764.799827833225 -0.000000131927 -764.799827842769 -0.000000009544 -764.799827873456 -0.000000030687 -764.799827873906 -0.000000000450 -764.799827873926 -0.000000000020 -764.799827873914 0.000000000012 -764.799827874 15 7.625390792641e+02 -3.878946636853e+03 1.309247828015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63523130e-01 5.32539787e-01 1.31269271e+00 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014733589 0.020714822 -0.018675195 0.020157576 -0.016502546 -0.013379186 -0.007175005 -0.023014395 -0.015539779 0.032272448 0.002794915 -0.010690226 -0.011138531 -0.026097962 -0.010253070 -0.003975157 0.030857272 0.019145212 -0.001318538 0.008721270 -0.016456206 -0.021726555 0.001652218 0.008742139 0.004405314 -0.002617078 0.004684356 0.021591208 0.004945559 -0.007567989 -0.009836136 -0.017820221 -0.010265561 0.002031131 -0.007973486 -0.005786273 -0.024204968 0.019536216 0.002287926 -0.002562945 -0.007330139 -0.002741763 -0.004806828 0.007850470 0.016885245 0.001716815 -0.000300170 -0.003095226 -0.001059129 0.000635250 -0.002666337 0.003233966 -0.000577812 0.012637100 0.004330671 0.003054282 0.016997960 0.005429455 -0.008119872 -0.011576911 0.003278246 -0.000398450 0.003003586 0.017848296 0.002053335 0.000801662 0.002750125 0.001569473 0.018376513 0.000405205 -0.001804053 0.017912951 0.000956192 0.002884594 0.012074058 0.004668939 0.007205188 -0.000585477 -0.015973009 -0.003372257 -0.003205184 -0.003840909 0.005189584 0.001952230 0.000277542 0.001112489 -0.006020547 -0.003001831 -0.004848497 0.003003992 0.032272448 0.011544549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.829301832817 -764.829339493458 -0.000037660641 -764.829337257746 0.000002235713 -764.829340344913 -0.000003087167 -764.829340369861 -0.000000024949 -764.829340377950 -0.000000008089 -764.829340378242 -0.000000000292 -764.829340378267 -0.000000000025 -764.829340378255 0.000000000012 -764.829340378 9 7.614068876802e+02 -3.835073200603e+03 1.288271585616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.791045 -18.790557 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4.749184 4.828058 5.158286 5.161349 5.323683 57.413742 57.406358 57.414345 57.398097 57.389735 57.382912 57.374442 57.392168 105.854446 105.850456 105.849559 105.844352 105.843857 105.842223 7.614068876802D+02 PT6266.200S 2017-08-28T00:11:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.266926 -0.217913 -0.402055 -0.411246 -0.379092 -0.422507 -0.200855 -0.219974 -0.161132 -0.073443 -0.019688 -0.379450 -0.220677 -0.691738 0.206328 0.299458 0.303146 0.212408 0.168884 0.207632 0.243555 0.356051 0.332109 0.319362 0.180948 0.210561 0.355327 0.207866 0.232821 0.230239 0.00000 -18.76156 -10.01253 -9.97335 -9.97279 -9.96800 -9.96445 -9.95966 -9.95215 -9.89912 -0.99134 -0.96212 -0.94439 -0.93737 -0.92554 -0.92314 -0.72883 -0.72500 -0.69080 -0.63339 -0.59970 -0.56723 -0.55968 -0.54465 -0.49276 -0.48202 -0.48027 -0.46289 -0.46160 -0.44058 -0.42409 -0.41715 -0.39718 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22.49363 22.52173 22.54243 22.59110 22.61019 22.63001 22.64282 41.45378 41.48706 41.48864 41.53462 41.54857 41.57764 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 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13243 0.85930 0.94500 0.92485 1.03258 1.11499 1.25276 0.26519 0.33755 0.41913 1.13237 0.85936 0.94291 0.91703 0.97052 1.18885 1.26184 0.17278 0.40255 0.42848 1.13236 0.85943 0.94766 0.92240 1.00110 1.15767 1.27668 0.22207 0.41849 0.48183 1.13238 0.85943 0.94740 0.92438 1.05335 1.33948 1.03521 0.36105 0.53447 0.24324 1.13236 0.85943 0.94667 0.92455 1.06873 1.13376 1.23337 0.28149 0.38824 0.45949 1.13236 0.85948 0.94804 0.90584 0.98826 1.14696 1.29974 0.21487 0.43037 0.50798 1.17441 0.81401 0.73920 0.54737 0.85271 0.80000 0.90435 0.10738 0.04509 0.12623 1.17445 0.81401 0.74150 0.55977 0.72178 0.89250 0.93573 0.04674 0.08512 0.23680 1.17440 0.81399 0.74254 0.55315 0.87583 0.77077 0.91601 0.10504 0.02740 0.15304 1.17445 0.81397 0.74508 0.54299 0.72409 0.90986 0.91597 0.04755 0.04011 0.15297 1.17456 0.81392 0.75932 0.52986 0.76809 0.79974 0.91266 0.00269 0.06632 0.17268 1.17438 0.81416 0.74306 0.61742 0.87725 0.78846 0.92970 0.14477 0.08275 0.17941 1.17444 0.81420 0.74867 0.59781 0.80019 0.85129 0.92211 0.03050 0.12515 0.14641 1.17422 0.81436 0.72673 0.68135 0.87083 0.92114 0.92705 0.13519 0.20658 0.21861 0.51072 0.28979 0.51245 0.21954 0.50808 0.24194 0.51170 0.27710 0.51197 0.29955 0.51144 0.28566 0.51332 0.25430 0.48227 0.16382 0.48694 0.17892 0.48298 0.16211 0.51523 0.29268 0.51474 0.26586 0.48358 0.16587 0.50749 0.28112 0.50812 0.25627 0.50900 0.26646 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 O O O O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.283786 -0.276690 -0.419689 -0.430394 -0.428088 -0.433899 -0.110764 -0.208399 -0.132175 -0.067049 0.000155 -0.351374 -0.210771 -0.676062 0.199492 0.268010 0.249978 0.211204 0.188480 0.202898 0.232380 0.353914 0.334142 0.354908 0.192082 0.219395 0.350548 0.211398 0.235613 0.224542 0.00000 -7.97698899e-01 3.76750153e-01 6.85832301e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0275 0.9576 1.7432 2.8402 -72.6942 -106.2751 -81.4569 -0.7830 2.8159 -0.4451 14.1145 -19.4664 5.3518 -0.7830 2.8159 -0.4451 -33.8047 -38.3406 -8.4323 -33.6108 -6.2216 19.8616 11.6113 0.2998 -17.9637 -2.7973 -2432.7439 -1941.5055 -174.5556 -97.3514 48.6769 -37.8943 3.6159 14.8538 26.9099 -629.7948 -421.9940 -306.8309 6.9965 -0.0121 -6.3859 0 -764.8293404 4.976E-9 1.172E-4 10.4938146,-14.4727708,3.9789561,-0.5821124,2.0935396,-0.330898 C01 [X(C8H16O6)] -0.7976989 0.3767502 0.6858323 @ 0.000321202 -0.000300954 0.000116681 0.000032261 -0.000061859 0.000078205 -0.000004111 0.000226376 0.000147846 0.000040028 -0.000027259 0.000048223 -0.000002713 0.000034550 -0.000300819 -0.000040451 0.000015038 -0.000054844 0.000046823 -0.000361352 -0.000158729 0.000156120 0.000072137 -0.000096372 -0.000171657 -0.000006375 0.000302992 -0.000409825 0.000181963 -0.000075454 0.000015428 0.000333208 -0.000254967 -0.000036402 -0.000094870 0.000016621 -0.000188015 0.000021353 -0.000046064 0.000086492 0.000038050 0.000036014 0.000011046 0.000085143 0.000024475 -0.000023340 0.000010337 0.000018191 -0.000077154 -0.000104303 0.000097220 0.000073972 -0.000028350 0.000033025 -0.000039639 -0.000007056 0.000036595 0.000047718 0.000082414 -0.000010852 -0.000002428 -0.000016194 -0.000011768 -0.000017478 -0.000052928 -0.000018191 -0.000019344 -0.000001565 -0.000049742 0.000100812 -0.000001657 0.000056049 0.000051892 0.000008991 0.000005059 0.000038717 0.000010984 0.000028085 0.000025675 -0.000028975 0.000038010 0.000000266 -0.000011909 -0.000012573 0.000001471 -0.000013054 0.000003222 -0.000017367 -0.000001885 0.000003862 192.08199999999994 AuxInfo=1/0/N:14,13,12,10,8,7,9,11,6,4,3,5,2,1/rA:30OOOOOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000121667 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.08199999999994 0 1 AuxInfo=1/0/N:14,13,12,10,8,7,9,11,6,4,3,5,2,1/rA:30OOOOOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27772.inp" -scrdir="/scratch/" chk=000121667-Freq.chk nprocshared=8 mem=21GB #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 000121667 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000670 0.000150 0.020797 0.008079 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.694817e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1020.5653947219 172 400 172 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 192.08199999999994 AuxInfo=1/0/N:14,13,12,10,8,7,9,11,6,4,3,5,2,1/rA:30OOOOOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365711 0.000000 4.190852 4.789048 0.000000 3.784423 5.607300 2.919390 0.000000 3.763665 2.874972 2.938374 4.871166 0.000000 2.836943 4.958311 6.255480 4.410975 6.428937 0.000000 2.925280 3.742381 1.460830 2.468478 2.420671 5.031171 0.000000 2.453970 4.184257 2.455583 1.479490 3.800022 3.856003 1.547214 0.000000 2.501958 2.381314 2.426776 3.837982 1.462406 5.190093 1.531715 2.552318 0.000000 1.485100 3.688193 3.830874 2.507737 4.233094 2.464751 2.569142 1.540516 2.969572 0.000000 1.482861 1.425645 3.791054 4.259069 2.447140 4.170433 2.528437 2.901300 1.545138 2.444027 0.000000 2.396656 4.758458 5.015694 3.088118 5.709254 1.463237 3.946359 2.576725 4.367750 1.531768 3.744221 0.000000 2.986860 1.484380 6.155787 6.566723 4.146216 4.918937 4.971482 5.209623 3.756778 4.326528 2.451304 5.154831 0.000000 4.356705 2.423261 7.175580 7.936458 4.907913 6.292466 6.154069 6.525817 4.765452 5.767534 3.736593 6.549983 1.526467 0.000000 3.404833 4.129775 2.128421 2.676605 2.544683 5.255600 1.117011 2.177647 2.155718 2.877650 2.842605 4.318709 5.191398 6.436798 0.000000 2.744214 4.416959 2.605485 2.043156 4.236001 4.137984 2.172187 1.104076 2.884596 2.178432 3.362107 2.767630 5.518526 6.710596 3.081175 0.000000 2.775974 2.555730 2.592778 4.227995 2.141114 5.488729 2.169781 2.884329 1.109335 3.422813 2.164558 4.595213 4.016287 4.818851 3.074175 2.780036 0.000000 2.129183 3.982787 4.229955 2.787259 4.329545 2.679474 2.861525 2.197267 3.338173 1.116210 2.672874 2.174438 4.432951 5.942325 2.721895 3.107526 4.061633 0.000000 2.118519 2.109644 4.204346 4.411288 2.656371 4.268381 2.833266 3.285014 2.200998 2.663798 1.118621 4.019689 2.660441 4.030663 2.693556 4.016142 3.100379 2.402398 0.000000 2.623578 4.867470 5.065235 3.442537 5.935724 2.135291 4.197524 2.803721 4.500972 2.164022 4.033372 1.110459 5.370898 6.629422 4.811859 2.538610 4.454749 3.088991 4.570465 0.000000 3.374934 5.730421 5.257799 2.794671 6.334499 2.062584 4.314032 2.852653 5.044782 2.176231 4.593466 1.101032 6.161098 7.592195 4.560320 3.114511 5.337326 2.530501 4.738669 1.801345 0.000000 4.671297 5.606647 0.993834 2.439187 3.845173 6.354644 1.992512 2.513549 3.275971 4.008028 4.487302 5.028971 6.913003 8.020565 2.440606 2.674822 3.473962 4.364611 4.811003 5.109234 5.062538 0.000000 4.034440 5.785283 3.340823 0.993499 4.940569 4.498133 2.704520 2.032357 4.086522 2.682115 4.372139 3.377834 6.634523 8.059991 2.488170 2.880385 4.694597 2.541062 4.267734 3.991319 2.997050 2.884523 0.000000 4.023990 2.525220 3.774137 5.717984 0.991948 6.788331 3.276264 4.525046 1.995430 4.784202 2.630764 6.196786 3.741425 4.231802 3.486256 4.848812 2.358416 4.932378 2.942659 6.351705 6.935749 4.725515 5.829379 0.000000 3.346113 2.122699 6.348758 6.629120 4.191921 5.043789 5.073251 5.395655 4.007064 4.444210 2.657685 5.370276 1.111063 2.193635 5.049683 5.904460 4.530094 4.267471 2.378642 5.794648 6.277254 7.061386 6.529755 3.886520 0.000000 2.704308 2.116843 6.460844 6.452267 4.872937 4.131659 5.223105 5.129635 4.185567 4.038699 2.761777 4.558870 1.106023 2.189895 5.516680 5.362989 4.360861 4.237090 3.052790 4.729333 5.600314 7.126973 6.567333 4.594350 1.802638 0.000000 2.391095 4.242880 6.286001 4.871734 6.076205 0.992488 5.014787 4.033122 4.875660 2.579040 3.685500 1.992010 4.061416 5.374629 5.299553 4.266792 5.120734 2.868748 3.866341 2.415460 2.873797 6.536211 4.999198 6.302562 4.278883 3.197984 0.000000 5.067375 3.395784 8.178039 8.728955 5.902821 6.614189 7.080957 7.356495 5.756616 6.438322 4.592534 7.088904 2.171032 1.105040 7.292782 7.580352 5.866156 6.526747 4.739479 7.219456 8.123752 8.991859 8.798210 5.252737 2.547695 2.535529 5.666181 0.000000 4.493504 2.667154 7.231895 8.087135 5.202447 6.470883 6.336174 6.628247 4.914051 5.969868 4.046517 6.638838 2.173625 1.103340 6.793847 6.629823 4.714789 6.336073 4.595706 6.532391 7.718922 8.088911 8.340745 4.495966 3.107602 2.534731 5.535469 1.791190 0.000000 4.913824 2.684497 7.149837 8.241485 4.592606 7.088782 6.229690 6.848438 4.780263 6.259898 3.989313 7.224673 2.179021 1.103578 6.437743 7.086117 4.887547 6.365604 4.191947 7.344229 8.228633 8.048373 8.324176 3.792896 2.536458 3.107187 6.222002 1.792238 1.790069 0.000000 C8H16O6 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 0 192.08199999999994 AuxInfo=1/0/N:14,13,12,10,8,7,9,11,6,4,3,5,2,1/rA:30OOOOOOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s6;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7565537 0.5025559 0.3148082 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= 6786 NPrTT= 34272 LenC2= 6290 LenP2D= 20954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.93D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -764.555288648931 -764.574984110928 -0.019695461998 -764.810802620616 -0.235818509688 -764.825810615653 -0.015007995037 -764.829037119573 -0.003226503921 -764.829292856435 -0.000255736862 -764.829301789458 -0.000008933023 -764.829303655885 -0.000001866427 -764.829362718313 -0.000059062427 -764.829362830942 -0.000000112629 -764.829362855413 -0.000000024471 -764.829362879686 -0.000000024273 -764.829362880439 -0.000000000754 -764.829362880435 0.000000000004 -764.829362880437 -0.000000000002 -764.829362880 15 7.614067957936e+02 -3.835073194636e+03 1.288271641240e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383711. IVT= 110058 IEndB= 110058 NGot= 2818572288 MDV= 2707777350 LenX= 2707777350 LenY= 2707747325 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282484. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.98D-15 1.08D-09 XBig12= 1.05D+02 1.63D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.98D-15 1.08D-09 XBig12= 1.76D+01 4.34D-01. 90 vectors produced by pass 2 Test12= 6.98D-15 1.08D-09 XBig12= 5.60D-02 2.32D-02. 90 vectors produced by pass 3 Test12= 6.98D-15 1.08D-09 XBig12= 1.83D-05 2.98D-04. 53 vectors produced by pass 4 Test12= 6.98D-15 1.08D-09 XBig12= 1.05D-09 2.74D-06. 3 vectors produced by pass 5 Test12= 6.98D-15 1.08D-09 XBig12= 6.89D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.046 0.822 108.448 0.903 0.996 83.646 184.944 2.185 164.253 3.206 2.859 146.322 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1066S 2017-08-28T00:14:13.000+02:00 -18.79104 -18.79055 -18.78981 -18.76541 -18.76208 -18.76156 -10.01253 -9.97335 -9.97279 -9.96800 -9.96446 -9.95966 -9.95214 -9.89913 -0.99134 -0.96212 -0.94439 -0.93737 -0.92554 -0.92314 -0.72884 -0.72500 -0.69080 -0.63339 -0.59970 -0.56723 -0.55968 -0.54465 -0.49276 -0.48202 -0.48027 -0.46289 -0.46160 -0.44058 -0.42409 -0.41715 -0.39717 -0.39104 -0.37699 -0.37434 -0.35851 -0.35153 -0.34751 -0.32967 -0.32764 -0.30819 -0.29834 -0.29131 -0.28530 -0.28267 -0.25890 -0.24252 -0.24127 -0.23097 -0.22412 -0.21378 -0.00425 0.02125 0.03706 0.05459 0.06392 0.07484 0.08185 0.08868 0.09088 0.09934 0.10458 0.11386 0.12135 0.12679 0.13576 0.14404 0.14902 0.16111 0.16851 0.17002 0.17198 0.17877 0.18228 0.18808 0.19934 0.20749 0.21161 0.23746 0.24522 0.25872 0.26600 0.27168 0.28515 0.29124 0.30034 0.31593 0.32947 0.33810 0.34418 0.35481 0.37455 0.38593 0.39276 0.39853 0.41286 0.42065 0.44513 0.45364 0.45957 0.48359 0.49516 0.52164 0.54454 0.56631 0.62681 0.64051 0.65513 0.67604 0.70661 0.72669 0.77273 0.77939 0.79092 0.80378 0.81698 0.83193 0.84402 0.85158 0.85971 0.87683 0.89542 0.91090 0.92641 0.93065 0.94180 0.96855 0.99245 1.00695 1.01328 1.03284 1.06321 1.06562 1.07676 1.08529 1.09291 1.12363 1.13412 1.14033 1.15318 1.18809 1.20015 1.24177 1.25985 1.30598 1.39784 1.45534 1.62516 1.65909 1.68151 1.74120 1.77643 1.83950 22.38108 22.49363 22.52173 22.54242 22.59111 22.61018 22.63001 22.64281 41.45378 41.48706 41.48864 41.53462 41.54857 41.57764 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 O O O O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.283749 -0.276690 -0.419683 -0.430389 -0.428109 -0.433904 -0.111047 -0.208360 -0.131778 -0.066933 -0.000197 -0.351390 -0.210820 -0.676064 0.199577 0.268040 0.249912 0.211172 0.188545 0.202883 0.232379 0.353919 0.334136 0.354913 0.192086 0.219417 0.350568 0.211407 0.235622 0.224536 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 O O O O O O C C C C C C C C -0.283749 -0.276690 -0.065764 -0.096253 -0.073195 -0.083336 0.088530 0.059680 0.118134 0.144238 0.188348 0.083873 0.200683 -0.004499 0.00000 -7.73916279e-01 4.00989385e-01 6.99312233e-01 1.32045768e+02 8.22104700e-01 1.08447888e+02 9.03395000e-01 9.95780690e-01 8.36461805e+01 -7.8925 -1.1299 0.0007 0.0009 0.0011 9.7270 34.3646 48.4500 69.4941 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1847 48.4165 69.4827 88.1975 97.6151 104.8485 163.2498 181.1118 230.5805 234.0763 242.3798 268.9370 276.8133 291.7510 335.1019 344.8211 374.4958 384.8276 406.8499 429.6519 456.1161 466.2137 480.8364 552.6765 576.0933 599.5043 606.3873 810.0396 839.6491 849.9803 924.8225 942.8403 963.9742 984.9517 1008.6510 1020.8758 1024.9442 1028.2912 1060.6906 1071.4553 1090.8788 1104.5074 1118.3599 1123.4782 1137.8474 1165.0420 1185.4469 1198.6492 1237.5505 1249.7172 1252.5815 1264.3587 1279.8068 1311.1125 1324.6469 1331.8196 1338.0344 1345.0695 1347.7213 1368.0915 1380.7021 1386.7199 1399.9938 1418.1724 1460.9932 1461.6625 1477.5990 1489.4030 2890.2527 2910.9350 2919.9231 2956.9094 2973.5675 2996.3893 3007.5575 3035.8911 3065.5734 3094.7034 3101.3651 3104.3030 3522.4161 3524.7187 3544.4643 3554.1611 2.5025 3.8731 3.1513 5.1246 4.2615 4.7082 3.6099 2.6808 3.9424 3.2495 1.4217 4.5516 3.9888 2.8718 1.3409 3.3540 1.7752 2.3816 5.1903 1.6856 1.1333 2.0611 3.7354 3.8926 3.4666 3.7613 3.8377 1.0997 2.7676 2.7502 5.4637 8.0361 5.9379 3.8956 3.8994 2.2545 2.9282 3.4472 2.9936 3.8897 3.0309 3.2905 2.0792 2.1759 1.5070 1.2375 1.3230 1.2857 1.2469 1.1671 1.2320 1.1572 1.1912 1.2829 1.2529 1.2947 1.3351 1.3264 1.3606 1.2007 1.3002 1.3312 1.3709 1.7319 1.0407 1.0837 1.0528 1.0786 1.0823 1.0821 1.0820 1.0618 1.0688 1.0360 1.0847 1.1009 1.0856 1.0990 1.0953 1.1015 1.0655 1.0655 1.0653 1.0655 0.0017 0.0053 0.0090 0.0235 0.0239 0.0305 0.0567 0.0518 0.1235 0.1049 0.0492 0.1940 0.1801 0.1440 0.0887 0.2350 0.1467 0.2078 0.5062 0.1833 0.1389 0.2639 0.5088 0.7005 0.6779 0.7965 0.8314 0.4252 1.1496 1.1707 2.7533 4.2089 3.2510 2.2267 2.3374 1.3844 1.8124 2.1476 1.9843 2.6310 2.1251 2.3651 1.5322 1.6181 1.1496 0.9897 1.0954 1.0884 1.1251 1.0740 1.1389 1.0899 1.1496 1.2994 1.2953 1.3531 1.4083 1.4139 1.4560 1.3241 1.4603 1.5083 1.5831 2.0522 1.3088 1.3641 1.3543 1.4097 5.3269 5.4025 5.4350 5.4696 5.5678 5.4804 5.7808 5.9780 6.0109 6.2013 6.2072 6.2541 7.7893 7.7991 7.8856 7.9304 0.1132 1.7083 1.4779 11.9799 2.6868 0.4190 1.9063 8.4091 23.1190 6.0524 3.6377 6.0462 8.2063 6.2325 49.9285 2.6090 107.7118 47.6581 14.8676 116.8302 189.8148 81.1633 23.7135 21.2775 27.6162 5.1866 38.6666 5.0450 16.8843 5.3376 54.1401 337.2979 87.8633 6.9765 18.7080 23.1459 75.8737 124.7171 122.9382 9.5895 20.2143 33.2970 30.8571 10.0557 8.5289 30.8133 4.2995 35.5118 13.2561 4.8205 11.0280 44.1877 27.5502 21.6975 0.2575 24.2508 11.2728 5.9166 18.5798 21.1496 25.4273 17.4090 8.4328 7.0663 12.0235 5.1452 6.3439 6.3934 29.6674 7.4211 86.4002 50.2055 56.8722 20.7993 28.1608 24.5850 16.3964 30.9087 16.6982 37.4051 19.1441 1.8264 7.1445 11.1242 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 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