Gaussian 09 GINC-KIMIK2070 CBGUSER 000128794 EM64L-G09RevD.01 6-Jul-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 198.15919999999994 0 1 AuxInfo=1/0/N:14,13,15,12,11,4,16,10,6,9,8,5,7,3,2,1/CRV:1.3,2.3,4.3,5.3,7.2,10.3,11.3,12.3,13.3,14.1/rA:31NNN1CC3CC3C3C3CC3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s7;s5s8;s2;s7;s8;s11;s12s13;s10;s3s15;s4;s4;s6;s6;s1;s9;s2;s10;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27537.inp" -scrdir="/scratch/" chk=000128794.chk nprocshared=4 mem=3GB #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 000128794 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 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 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 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 1 1 1 2 2 2 3 4 4 4 4 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 15 5 7 21 6 10 23 16 5 6 17 18 9 19 20 8 11 9 12 22 15 24 25 13 26 14 27 14 28 29 16 30 31 1.369 1.3768 1.0109 1.4384 1.4633 1.0195 1.1604 1.475 1.5383 1.0984 1.0985 1.3759 1.0979 1.0978 1.3966 1.3994 1.423 1.409 1.0817 1.5266 1.0976 1.0977 1.3978 1.0849 1.3996 1.0862 1.3934 1.0871 1.0868 1.4695 1.0968 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 10 5 5 5 6 6 17 1 1 4 2 2 2 4 4 19 1 1 8 7 7 9 5 5 8 2 2 2 15 15 24 7 7 13 8 8 14 11 11 14 12 12 13 10 10 10 16 16 30 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 7 21 21 10 23 23 6 17 18 17 18 18 4 9 9 4 19 20 19 20 20 8 11 11 9 12 12 8 22 22 15 24 25 24 25 25 13 26 26 14 27 27 14 28 28 13 29 29 16 30 31 30 31 31 110.1755 125.1422 124.6822 111.6181 110.2163 109.7055 114.1992 108.785 109.4988 109.0236 109.18 105.8171 121.3138 107.9336 130.7527 112.2595 110.3424 110.0379 108.7318 108.4523 106.8464 107.1123 130.2234 122.6643 107.0655 118.7685 134.166 107.7131 125.5897 126.6972 110.3655 110.1298 109.8982 109.6704 109.2784 107.4449 117.5451 121.4703 120.9845 119.1981 120.7848 120.0171 121.0408 119.4023 119.5569 120.7832 119.5134 119.7033 110.9613 110.0399 110.1077 109.3103 109.289 107.0451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 3 3 16 16 15 15 25 25 -1 -2 180.0991 estimate D2E/DX2|estimate D2E/DX2 180.063 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 7 7 21 21 5 5 21 21 10 10 10 23 23 23 6 6 6 23 23 23 6 6 17 17 18 18 5 5 5 17 17 17 18 18 18 1 1 4 4 1 1 11 11 1 1 8 8 7 7 12 12 7 7 9 9 2 2 2 24 24 24 25 25 25 7 7 26 26 8 8 27 27 11 11 28 28 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 7 7 7 7 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 14 4 9 4 9 8 11 8 11 4 19 20 4 19 20 15 24 25 15 24 25 1 9 1 9 1 9 2 19 20 2 19 20 2 19 20 8 22 8 22 9 12 9 12 13 26 13 26 5 22 5 22 14 27 14 27 16 30 31 16 30 31 16 30 31 14 28 14 28 13 29 13 29 12 29 12 29 -179.9698 0.0034 0.0986 -179.9282 -0.0021 179.9996 179.9299 -0.0684 -179.5746 58.9703 -58.6895 58.2547 -63.2004 179.1398 178.519 -60.2509 57.9287 -59.0171 62.213 -179.6074 -89.9988 90.0349 147.9739 -31.9924 32.7689 -147.1975 179.6206 -58.0065 57.8264 -58.483 63.8899 179.7228 56.6798 179.0526 -65.1145 -0.0034 179.9736 179.9664 -0.0566 0.0 -179.9991 179.9984 -0.0006 179.9973 -0.0007 -0.0008 -179.9988 0.0021 -179.9745 -179.999 0.0243 0.0045 -179.9947 -179.9942 0.0066 -179.4309 -58.3214 59.4411 59.0662 -179.8243 -62.0618 -58.4702 62.6393 -179.5983 -0.0017 -179.9944 179.9963 0.0036 -0.0071 179.9989 179.9921 -0.0019 0.0057 179.9997 179.9984 -0.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 6760 LenP2D= 22234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.39D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00258 0.00335 0.00406 0.00866 0.01633 0.01707 0.01943 0.02016 0.02038 0.02055 0.02087 0.02106 0.02128 0.02136 0.02149 0.02190 0.02405 0.03125 0.04127 0.04446 0.04604 0.04726 0.05443 0.05594 0.05744 0.05848 0.06123 0.08008 0.08816 0.09189 0.09665 0.11791 0.12495 0.12699 0.12976 0.15733 0.15954 0.16000 0.16000 0.16001 0.16003 0.16012 0.16342 0.21605 0.21850 0.21909 0.22003 0.22587 0.22929 0.23474 0.23922 0.24193 0.24696 0.25192 0.28664 0.29710 0.33763 0.33861 0.33882 0.33924 0.33945 0.34019 0.34056 0.34512 0.35120 0.35168 0.35224 0.35268 0.35416 0.35663 0.35831 0.35925 0.38998 0.39793 0.41430 0.42376 0.44041 0.44469 0.45354 0.45802 0.45873 0.46397 0.46970 0.48974 0.50470 1.24207 RFO step: Lambda=-2.88438083D-08. 1 2 3 0.00122811 0.00000112 0.00000000 0.00000075 0.00000042 0.00000042 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 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 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 2.66423 2.64730 1.92387 2.79761 2.78777 1.94799 2.25519 2.84340 2.93272 2.09085 2.09394 2.63819 2.10969 2.09336 2.72498 2.66758 2.73796 2.68378 2.05825 2.93511 2.10912 2.08935 2.66543 2.07110 2.66231 2.07074 2.69574 2.07068 2.07072 2.78148 2.08890 2.09373 1.91609 2.17914 2.18724 2.00768 1.93988 1.94759 1.97699 1.89156 1.94431 1.90237 1.88306 1.86181 2.11244 1.89085 2.27953 1.92265 1.98081 1.88151 1.90048 1.91522 1.86160 1.86764 2.27798 2.13756 1.86683 2.07363 2.34273 1.88336 2.18622 2.21360 1.90643 1.99028 1.88928 1.90788 1.90249 1.86553 2.04935 2.12472 2.10911 2.07696 2.10345 2.10278 2.11422 2.08503 2.08394 2.11464 2.08998 2.07857 1.96600 1.89813 1.91901 1.91521 1.89535 1.86763 3.12742 3.13936 3.11960 0.00373 -0.06113 3.10618 -0.00402 3.13495 -3.10625 0.03272 -3.08328 1.06388 -0.99387 0.96542 -1.17061 3.05483 2.96360 -1.17942 0.89423 -1.08897 1.05120 3.12485 -1.29035 1.81908 2.87950 -0.29425 0.83640 -2.33736 3.10523 -0.99525 1.03638 -1.07073 1.11197 -3.13958 0.94458 3.12728 -1.12427 -0.00188 3.14069 -3.11444 0.02813 0.00279 -3.14041 -3.13645 0.00354 3.14112 0.00048 -0.00344 3.13910 -0.00056 3.14004 -3.14019 0.00041 -0.00120 3.14063 3.13825 -0.00311 -3.12787 -1.00083 1.03883 0.96660 3.09364 -1.14988 -1.06677 1.06027 3.09993 0.00110 -3.14050 -3.14143 0.00015 -0.00105 3.14125 3.14032 -0.00057 0.00112 -3.14117 -3.14046 0.00043 0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00016 -0.00004 0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00000 -0.00003 0.00007 -0.00017 -0.00004 0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00006 0.00007 -0.00009 -0.00001 0.00010 -0.00002 -0.00013 -0.00007 0.00011 0.00005 0.00007 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00007 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00008 0.00000 -0.00008 -0.00013 0.00091 0.00086 0.00012 -0.00007 -0.00088 -0.00107 -0.00098 -0.00102 -0.00097 -0.00082 -0.00086 -0.00082 0.00118 0.00122 0.00122 0.00099 0.00103 0.00104 0.00122 0.00128 0.00119 0.00125 0.00112 0.00118 -0.00100 -0.00111 -0.00093 -0.00098 -0.00108 -0.00091 -0.00092 -0.00103 -0.00085 0.00009 0.00019 0.00004 0.00014 -0.00006 -0.00015 0.00011 0.00003 0.00015 0.00015 -0.00007 -0.00006 -0.00001 -0.00012 0.00009 -0.00002 0.00004 0.00004 -0.00008 -0.00007 -0.00007 -0.00004 -0.00009 -0.00009 -0.00006 -0.00011 -0.00008 -0.00005 -0.00010 0.00005 0.00002 0.00004 0.00002 -0.00006 -0.00001 -0.00006 -0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00003 0.00000 -0.00011 -0.00010 -0.00002 0.00000 -0.00006 0.00002 0.00000 0.00003 -0.00002 0.00004 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00007 -0.00006 -0.00009 0.00005 0.00005 0.00006 0.00000 -0.00004 -0.00002 0.00006 0.00003 0.00000 0.00007 -0.00004 -0.00001 -0.00005 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00008 0.00001 0.00002 -0.00008 0.00002 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00008 0.00008 0.00000 -0.00001 0.00004 -0.00002 -0.00009 -0.00008 0.00000 0.00010 0.00054 0.00064 -0.00014 -0.00009 -0.00069 -0.00063 -0.00115 -0.00112 -0.00111 -0.00121 -0.00118 -0.00116 -0.00028 -0.00031 -0.00035 -0.00026 -0.00030 -0.00034 0.00079 0.00067 0.00083 0.00070 0.00087 0.00074 0.00121 0.00120 0.00112 0.00109 0.00109 0.00100 0.00115 0.00114 0.00106 -0.00002 0.00011 0.00009 0.00023 0.00012 0.00008 0.00008 0.00003 -0.00012 -0.00004 -0.00006 0.00002 -0.00006 -0.00020 -0.00001 -0.00015 -0.00003 0.00002 -0.00008 -0.00003 -0.00007 -0.00009 -0.00007 -0.00009 -0.00010 -0.00008 0.00001 -0.00001 0.00001 0.00007 0.00006 0.00000 -0.00002 0.00005 -0.00001 0.00000 -0.00006 -0.00007 -0.00001 -0.00006 0.00000 0.00006 -0.00008 0.00000 0.00005 -0.00015 -0.00001 -0.00002 -0.00006 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00007 -0.00020 -0.00006 0.00009 -0.00004 -0.00009 0.00001 0.00007 0.00000 0.00007 -0.00013 -0.00003 0.00015 0.00001 -0.00013 0.00000 0.00008 0.00003 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00006 0.00002 0.00004 -0.00004 -0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00003 -0.00001 -0.00008 -0.00008 -0.00003 0.00145 0.00150 -0.00002 -0.00016 -0.00156 -0.00170 -0.00213 -0.00214 -0.00208 -0.00203 -0.00204 -0.00198 0.00090 0.00090 0.00087 0.00073 0.00073 0.00070 0.00201 0.00195 0.00202 0.00195 0.00199 0.00192 0.00021 0.00010 0.00019 0.00011 0.00000 0.00009 0.00023 0.00012 0.00020 0.00007 0.00030 0.00013 0.00037 0.00006 -0.00006 0.00019 0.00006 0.00003 0.00012 -0.00012 -0.00004 -0.00008 -0.00032 0.00007 -0.00017 0.00001 0.00007 -0.00016 -0.00010 -0.00014 -0.00013 -0.00016 -0.00017 -0.00016 -0.00019 -0.00007 -0.00006 -0.00009 0.00012 0.00008 0.00004 0.00000 -0.00001 -0.00002 -0.00007 -0.00008 -0.00006 -0.00005 -0.00002 0.00000 2.66429 2.64722 1.92386 2.79766 2.78762 1.94798 2.25517 2.84334 2.93270 2.09083 2.09398 2.63816 2.10969 2.09337 2.72496 2.66759 2.73796 2.68377 2.05825 2.93512 2.10917 2.08937 2.66541 2.07110 2.66231 2.07073 2.69572 2.07068 2.07072 2.78144 2.08891 2.09375 1.91610 2.17911 2.18731 2.00747 1.93982 1.94768 1.97695 1.89146 1.94432 1.90244 1.88306 1.86188 2.11232 1.89083 2.27968 1.92266 1.98068 1.88151 1.90055 1.91526 1.86162 1.86765 2.27801 2.13752 1.86683 2.07367 2.34269 1.88337 2.18624 2.21358 1.90649 1.99029 1.88932 1.90784 1.90247 1.86547 2.04936 2.12471 2.10911 2.07696 2.10345 2.10278 2.11424 2.08501 2.08394 2.11462 2.08998 2.07859 1.96598 1.89817 1.91898 1.91521 1.89538 1.86760 3.12741 3.13928 3.11952 0.00370 -0.05968 3.10769 -0.00404 3.13479 -3.10781 0.03102 -3.08541 1.06174 -0.99595 0.96339 -1.17265 3.05284 2.96450 -1.17852 0.89511 -1.08824 1.05193 3.12555 -1.28833 1.82103 2.88153 -0.29230 0.83839 -2.33543 3.10544 -0.99515 1.03656 -1.07062 1.11197 -3.13950 0.94480 3.12740 -1.12407 -0.00181 3.14099 -3.11431 0.02849 0.00285 -3.14048 -3.13626 0.00360 3.14116 0.00059 -0.00356 3.13906 -0.00064 3.13972 -3.14012 0.00024 -0.00119 3.14069 3.13809 -0.00321 -3.12802 -1.00096 1.03867 0.96643 3.09348 -1.15007 -1.06684 1.06021 3.09985 0.00122 -3.14042 -3.14139 0.00015 -0.00105 3.14123 3.14025 -0.00065 0.00106 -3.14121 -3.14048 0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.006284 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.409359e-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 1 1 1 2 2 2 3 4 4 4 4 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 15 5 7 21 6 10 23 16 5 6 17 18 9 19 20 8 11 9 12 22 15 24 25 13 26 14 27 14 28 29 16 30 31 1.4099 1.4009 1.0181 1.4804 1.4752 1.0308 1.1934 1.5047 1.5519 1.1064 1.1081 1.3961 1.1164 1.1078 1.442 1.4116 1.4489 1.4202 1.0892 1.5532 1.1161 1.1056 1.4105 1.096 1.4088 1.0958 1.4265 1.0958 1.0958 1.4719 1.1054 1.108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 6 6 10 5 5 5 6 6 17 1 1 4 2 2 2 4 4 19 1 1 8 7 7 9 5 5 8 2 2 2 15 15 24 7 7 13 8 8 14 11 11 14 12 12 13 10 10 10 16 16 30 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 7 21 21 10 23 23 6 17 18 17 18 18 4 9 9 4 19 20 19 20 20 8 11 11 9 12 12 8 22 22 15 24 25 24 25 25 13 26 26 14 27 27 14 28 28 13 29 29 16 30 31 30 31 31 109.7838 124.8553 125.3193 115.0315 111.1467 111.5887 113.2731 108.3782 111.4005 108.998 107.8914 106.674 121.0341 108.338 130.6076 110.1598 113.4922 107.8028 108.8893 109.7342 106.6618 107.0079 130.5186 122.4733 106.9612 118.8104 134.2283 107.9085 125.2613 126.8301 109.2307 114.0345 108.2478 109.3136 109.0048 106.8867 117.4191 121.7375 120.8434 119.0009 120.5189 120.4802 121.136 119.4632 119.4008 121.16 119.747 119.093 112.6432 108.755 109.9514 109.7334 108.5953 107.0071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 3 16 15 25 -1 179.1878 -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 7 7 21 21 5 5 21 21 10 10 10 23 23 23 6 6 6 23 23 23 6 6 17 17 18 18 5 5 5 17 17 17 18 18 18 1 1 4 4 1 1 11 11 1 1 8 8 7 7 12 12 7 7 9 9 2 2 2 24 24 24 25 25 25 7 7 26 26 8 8 27 27 11 11 28 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 7 7 7 7 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 14 4 9 4 9 8 11 8 11 4 19 20 4 19 20 15 24 25 15 24 25 1 9 1 9 1 9 2 19 20 2 19 20 2 19 20 8 22 8 22 9 12 9 12 13 26 13 26 5 22 5 22 14 27 14 27 16 30 31 16 30 31 16 30 31 14 28 14 28 13 29 13 29 12 29 12 178.7398 0.2136 -3.5027 177.9712 -0.2304 179.6195 -177.9752 1.8747 -176.6588 60.9558 -56.9444 55.3143 -67.0711 175.0287 169.8017 -67.5758 51.2358 -62.3934 60.2291 179.0407 -73.9314 104.2257 164.9834 -16.8595 47.9223 -133.9206 177.9164 -57.0237 59.38 -61.3486 63.7113 -179.885 54.1203 179.1801 -64.4161 -0.1076 179.948 -178.4441 1.6116 0.1596 -179.9325 -179.7052 0.2028 179.9732 0.0273 -0.197 179.8572 -0.0323 179.911 -179.9197 0.0235 -0.0685 179.9447 179.8086 -0.1782 -179.214 -57.3435 59.5205 55.3822 177.2527 -65.8832 -61.1214 60.7491 177.6131 0.0628 -179.9376 -179.9909 0.0087 -0.0599 179.9805 179.9269 -0.0327 0.0645 -179.9757 -179.9351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15919999999994 AuxInfo=1/0/N:14,13,15,12,11,4,16,10,6,9,8,5,7,3,2,1/CRV:1.3,2.3,4.3,5.3,7.2,10.3,11.3,12.3,13.3,14.1/rA:31NNN1CC3CC3C3C3CC3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s7;s5s8;s2;s7;s8;s11;s12s13;s10;s3s15;s4;s4;s6;s6;s1;s9;s2;s10;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.613390 0.000000 9.032084 4.849509 0.000000 2.479630 2.472196 7.260107 0.000000 1.368975 3.793180 8.389467 1.474989 0.000000 3.357447 1.438378 5.864425 1.538333 2.530267 0.000000 1.376754 5.835891 10.149737 3.650889 2.251583 4.489811 0.000000 2.230997 5.928995 10.262458 3.714499 2.260389 4.561954 1.396564 0.000000 2.219712 4.760885 9.197580 2.591963 1.375892 3.475550 2.267531 1.422991 0.000000 5.657787 1.463251 3.482262 3.782226 4.930185 2.400180 6.809683 6.904059 5.801509 0.000000 2.518364 7.059375 11.206542 4.959803 3.621559 5.727852 1.399415 2.453235 3.611882 7.963072 0.000000 3.557564 7.253931 11.453137 5.087216 3.655101 5.876553 2.414469 1.408985 2.608453 8.164836 2.830527 0.000000 3.722968 8.180840 12.285880 6.032396 4.597107 6.798024 2.391981 2.800315 4.193989 9.055969 1.397844 2.428339 0.000000 4.121499 8.266520 12.399448 6.086776 4.612541 6.862525 2.763902 2.422463 3.812523 9.146222 2.429865 1.399646 1.393400 0.000000 6.965827 2.454890 2.629938 4.925747 6.225668 3.746418 8.186851 8.299993 7.137417 1.526627 9.344158 9.586278 10.481510 10.590863 0.000000 8.079371 3.753823 1.160422 6.200450 7.396887 4.868022 9.242072 9.355428 8.247967 2.468839 10.342952 10.588673 11.449504 11.561735 1.469517 0.000000 3.311200 2.713803 7.477659 1.098405 2.103690 2.162062 4.316289 4.092935 2.786588 4.079406 5.675801 5.365628 6.626725 6.500666 5.050663 6.386564 0.000000 2.630955 2.702715 7.449136 1.098469 2.112783 2.164125 3.944019 4.306817 3.388140 4.068826 5.109365 5.703792 6.309970 6.558203 5.021970 6.357918 1.752389 0.000000 3.749678 2.091022 5.928682 2.157944 2.763428 1.097933 4.637957 4.428357 3.291374 2.651803 5.909259 5.607217 6.812773 6.688194 4.070881 5.023812 2.503373 3.063562 0.000000 3.145777 2.087114 5.902531 2.154191 2.757623 1.097754 4.274324 4.611532 3.803559 2.644883 5.346525 5.916742 6.485113 6.726642 4.048260 4.998507 3.059410 2.509790 1.763266 0.000000 1.010890 4.584404 8.862520 2.751800 2.118759 3.490414 2.121609 3.205456 3.193649 5.590107 2.865512 4.473775 4.220010 4.861932 6.815110 7.916149 3.706465 2.537213 4.110061 3.076465 0.000000 3.263725 4.876118 9.180745 2.977806 2.189891 3.729040 3.316233 2.243836 1.081741 5.872791 4.614843 3.054485 5.030628 4.408676 7.147986 8.241547 2.807181 3.907938 3.314835 4.281554 4.203115 0.000000 5.069062 1.019525 5.131586 2.672454 4.052331 2.030241 6.241513 6.156271 4.860087 2.046112 7.542708 7.440713 8.598723 8.557231 2.650079 4.013126 2.481034 2.986081 2.409592 2.940601 5.163070 4.780620 0.000000 5.936595 2.109799 3.542189 4.100182 5.088431 2.665291 6.948829 6.856123 5.728790 1.097592 8.136666 8.013653 9.110346 9.058715 2.159479 2.712607 4.289996 4.633508 2.442767 3.013924 6.032380 5.650728 2.415406 0.000000 5.544022 2.106958 3.529916 4.079904 5.058593 2.643731 6.677942 6.943784 6.010055 1.097660 7.702004 8.199953 8.831334 9.051472 2.154518 2.701943 4.625276 4.273131 2.989452 2.411259 5.351737 6.243026 2.953450 1.769725 0.000000 2.857623 7.280427 11.299432 5.324412 4.155087 6.032103 2.172669 3.436573 4.436412 8.148593 1.084878 3.915405 2.166178 3.415544 9.475786 10.451715 6.145488 5.280343 6.363354 5.510335 2.816133 5.488771 7.855871 8.438207 7.779645 0.000000 4.406243 7.626733 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15907 0.83111 0.82807 0.71592 1.01305 1.05166 1.08970 0.17491 0.24493 0.33322 1.15932 0.83097 0.83590 0.75465 0.91366 0.97128 1.18290 0.06209 0.11836 0.41456 1.16036 0.82966 0.94867 0.72501 0.95602 0.88257 0.90423 0.18197 0.20308 0.19869 1.17417 0.81415 0.72096 0.65572 0.87418 0.92725 0.91338 0.11368 0.21467 0.17654 1.17430 0.81405 0.75989 0.28338 0.91116 0.82347 0.86618 -0.10211 -0.01392 0.07327 1.17428 0.81421 0.73565 0.59697 0.80845 0.93684 0.91106 0.01161 0.22132 0.16275 1.17424 0.81390 0.76171 0.25987 0.84515 0.92835 0.86217 0.01572 0.03465 0.11700 1.17425 0.81393 0.75691 0.34823 0.92171 0.87678 0.86182 -0.07530 -0.05425 0.05632 1.17421 0.81408 0.73499 0.56527 0.88847 0.91173 0.87968 0.11989 0.25833 0.23451 1.17429 0.81426 0.73404 0.61416 0.82191 0.93267 0.89733 0.01320 0.21096 0.14449 1.17429 0.81413 0.74552 0.51911 0.90080 0.88660 0.86225 0.06455 0.19967 0.22009 1.17434 0.81405 0.74945 0.54936 0.89646 0.88646 0.84537 0.08878 0.21481 0.22331 1.17436 0.81415 0.75409 0.50906 0.90768 0.88306 0.83844 0.09661 0.12418 0.11995 1.17436 0.81414 0.75272 0.50832 0.91519 0.87085 0.84624 0.15087 0.05463 0.16762 1.17420 0.81420 0.72966 0.63214 0.85772 0.93021 0.92339 0.06591 0.16048 0.15847 1.17462 0.81377 0.78307 0.32416 0.87560 0.82159 0.83582 0.16513 0.19228 0.18105 0.51536 0.25844 0.51409 0.25845 0.52100 0.26999 0.52036 0.25707 0.49813 0.19960 0.51778 0.21961 0.51308 0.24378 0.51994 0.27031 0.51784 0.24591 0.52059 0.24659 0.52091 0.23912 0.52023 0.25338 0.52045 0.25329 0.50565 0.22325 0.50952 0.25215 -1.3403 -1.4154 2.3542 3.0565 -134.0622 -89.4844 -95.8259 -17.3823 12.0275 7.9448 -27.6047 16.9731 10.6316 -17.3823 12.0275 7.9448 -365.8656 -1.9167 5.8411 -10.8534 -81.7193 79.6666 -23.3294 0.6196 6.0234 -1.8536 -11909.4622 -483.5736 -420.3153 -769.1338 854.0793 -18.0963 14.1538 -10.1218 12.8367 -1619.2133 -1700.0500 -144.2560 163.5930 5.8788 1.9652 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 0 198.15919999999994 AuxInfo=1/0/N:14,13,15,12,11,4,16,10,6,9,8,5,7,3,2,1/CRV:1.3,2.3,4.3,5.3,7.2,10.3,11.3,12.3,13.3,14.1/rA:31NNN1CC3CC3C3C3CC3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s7;s5s8;s2;s7;s8;s11;s12s13;s10;s3s15;s4;s4;s6;s6;s1;s9;s2;s10;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.575585 0.000000 9.018952 4.918728 0.000000 2.537521 2.486723 7.369998 0.000000 1.409851 3.839151 8.578631 1.504664 0.000000 3.260485 1.480432 6.036428 1.551927 2.552994 0.000000 1.400890 5.853962 10.252110 3.724569 2.299385 4.459256 0.000000 2.285521 6.037979 10.605691 3.783111 2.300477 4.643970 1.441996 0.000000 2.274905 4.901696 9.608743 2.635810 1.396068 3.613622 2.323263 1.448869 0.000000 5.616826 1.475225 3.557627 3.842388 5.040326 2.493213 6.852332 7.109297 6.066164 0.000000 2.554358 7.055611 11.219319 5.049171 3.684006 5.671562 1.411621 2.501565 3.676614 7.951598 0.000000 3.620685 7.394269 11.894202 5.165777 3.705940 5.990721 2.463767 1.420197 2.643240 8.424769 2.884816 0.000000 3.767890 8.219371 12.423543 6.123346 4.659090 6.790456 2.411616 2.835586 4.252540 9.122128 1.410483 2.469732 0.000000 4.177227 8.364501 12.729302 6.170617 4.667119 6.923888 2.798325 2.437595 3.853663 9.328945 2.470872 1.408836 1.426522 0.000000 6.878071 2.469430 2.665223 4.935295 6.286801 3.827662 8.184572 8.465998 7.358726 1.553194 9.284589 9.813757 10.504139 10.738554 0.000000 8.027067 3.789399 1.193395 6.260296 7.526728 4.997560 9.294625 9.620621 8.576534 2.517772 10.319167 10.936931 11.533961 11.811222 1.471895 0.000000 3.416190 2.738476 7.605684 1.106430 2.130256 2.179591 4.418590 4.143414 2.779455 4.141653 5.804581 5.416958 6.740165 6.578043 5.097450 6.469620 0.000000 2.793009 2.664170 7.411604 1.108063 2.169916 2.166303 4.094776 4.398249 3.412292 4.048247 5.299404 5.796070 6.479112 6.685545 4.895882 6.272796 1.776381 0.000000 3.600343 2.180753 6.251388 2.185551 2.779626 1.116400 4.553242 4.501655 3.469448 2.829636 5.776695 5.723039 6.742499 6.719007 4.290634 5.303441 2.529881 3.087799 0.000000 3.007932 2.102764 6.026493 2.190110 2.807570 1.107760 4.231523 4.731654 3.992108 2.707564 5.258991 6.077183 6.472131 6.816506 4.063071 5.074845 3.096745 2.527059 1.784001 0.000000 1.018067 4.470018 8.657702 2.805096 2.159799 3.310445 2.155927 3.270341 3.252097 5.415653 2.916847 4.549694 4.281150 4.934843 6.587080 7.690933 3.829630 2.744686 3.870897 2.793075 0.000000 3.324956 5.091652 9.769869 3.014973 2.211557 3.960314 3.380827 2.275405 1.089179 6.263683 4.688743 3.095823 5.099489 4.457395 7.501356 8.730453 2.746834 3.878880 3.658113 4.569844 4.265945 0.000000 5.071446 1.030831 5.236338 2.674167 4.100362 2.086954 6.292113 6.270482 4.988451 2.087573 7.582506 7.584175 8.671317 8.671269 2.713860 4.085921 2.489582 2.913606 2.546249 2.976176 5.108488 4.969089 0.000000 6.051535 2.182468 3.585180 4.306115 5.375659 2.886055 7.164348 7.266808 6.209195 1.116101 8.284083 8.493830 9.353256 9.444933 2.191980 2.743026 4.474554 4.747253 2.778090 3.215346 5.990639 6.286720 2.513839 0.000000 5.408968 2.102420 3.636768 4.096314 5.106385 2.670196 6.628577 7.079981 6.217817 1.105634 7.585875 8.392526 8.801857 9.155926 2.180203 2.777850 4.647563 4.235900 3.065647 2.410794 5.066023 6.584064 2.979452 1.784661 0.000000 2.901332 7.236946 11.155418 5.428227 4.232688 5.931709 2.195789 3.499597 4.515993 8.046384 1.095980 3.980783 2.185347 3.466746 9.318926 10.294897 6.306758 5.515188 6.167200 5.344204 2.876549 5.576353 7.870269 8.470545 7.556620 0.000000 4.476011 7.814591 12.329507 5.623193 4.270979 6.465316 3.465589 2.190499 2.988762 8.858371 3.980552 1.095787 3.463029 2.179841 10.234020 11.367026 5.673200 6.338559 6.083581 6.703870 5.455470 3.051290 7.878742 8.833638 8.936855 5.076498 0.000000 4.699602 9.170468 13.236764 7.134050 5.696057 7.750471 3.410070 3.931128 5.346512 10.019889 2.170377 3.452679 1.095754 2.184116 11.397046 12.382646 7.794939 7.430106 7.722232 7.343687 5.074438 6.192118 9.672116 10.267015 9.624204 2.511382 4.355224 0.000000 5.271999 9.399435 13.737915 7.206947 5.709254 7.956337 3.893871 3.433179 4.789553 10.349855 3.451843 2.171979 2.180777 1.095777 11.775386 12.834086 7.550647 7.745610 7.688098 7.871975 6.025975 5.255207 9.674191 10.414832 10.187913 4.357233 2.508366 2.497245 0.000000 6.773819 2.682534 3.212938 4.934620 6.306487 4.023197 8.139364 8.551610 7.495414 2.176778 9.184892 9.943240 10.470477 10.806808 1.105400 2.118278 5.194353 4.649786 4.724335 4.129755 6.358793 7.735570 3.029995 3.097669 2.503167 9.128453 10.438562 11.330649 11.872730 0.000000 7.284473 2.719525 3.200257 5.080781 6.507499 4.160303 8.573111 8.696869 7.472130 2.194169 9.765619 10.021880 10.936127 11.049345 1.107955 2.105731 5.001562 5.078654 4.548183 4.646955 7.104727 7.465331 2.526354 2.566988 3.098873 9.895742 10.342359 11.881842 12.066030 1.779303 0.000000 1.9585088 0.1414776 0.1372962 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= 178 179 179 179 179 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 6725 LenP2D= 22048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.93D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -667.428182151082 -667.482361905412 -0.054179754330 -667.613498636864 -0.131136731452 -667.165013909269 0.448484727595 -667.659200455155 -0.494186545886 -667.701212216689 -0.042011761534 -667.701928450381 -0.000716233691 -667.702004333678 -0.000075883297 -667.702012857480 -0.000008523803 -667.702015322143 -0.000002464663 -667.701901666430 0.000113655714 -667.701902022131 -0.000000355701 -667.701901943772 0.000000078358 -667.701902048340 -0.000000104568 -667.701902052570 -0.000000004230 -667.701902053044 -0.000000000474 -667.701902053119 -0.000000000075 -667.701902053131 -0.000000000012 -667.701902053 18 6.653394840648e+02 -3.440726918643e+03 1.163310368359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.27305585e-01 -5.56856512e-01 9.26216375e-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 7 7 7 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 0.001517988 0.024899474 0.018765952 0.014919311 0.004627115 0.015322112 0.051491739 0.033331689 -0.039590653 0.009729704 -0.005566457 0.006058914 0.010818720 -0.012313827 -0.003989986 -0.019828063 0.002814082 -0.001832969 -0.008923362 0.023517091 0.012912036 -0.012620742 -0.017525752 -0.020292947 0.004471552 -0.019613670 -0.013314068 -0.001597849 -0.000098189 0.002208884 0.000212822 0.004796046 0.003992651 -0.003194525 -0.004360884 -0.004808802 -0.003430684 0.017378695 0.011743217 -0.002686959 -0.016036822 -0.013510032 0.007243699 0.004113501 -0.002114787 -0.047091914 -0.034286802 0.039477506 0.001668443 -0.005665991 -0.000558546 0.004071955 0.002204932 0.005646907 -0.006850897 -0.001256775 -0.013199756 0.001246476 0.006318538 0.000022913 0.002643661 0.003702061 0.004771208 0.001399265 -0.004428787 -0.002141092 0.001738683 -0.010343380 0.003670861 0.003010015 0.000138471 -0.013786726 -0.002355144 0.004239709 0.000902343 0.000246949 0.006045289 0.004723291 -0.000076933 -0.005201830 -0.004048112 -0.004346380 0.004094735 0.000993130 -0.005180935 -0.000695585 -0.003107089 -0.000652655 0.001843116 0.005235419 0.002406061 -0.006669794 -0.000151783 0.051491739 0.013497847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.715644868584 -667.715724300181 -0.000079431597 -667.715724083850 0.000000216331 -667.715724753862 -0.000000670012 -667.715724827800 -0.000000073938 -667.715724869075 -0.000000041275 -667.715724870668 -0.000000001594 -667.715724870844 -0.000000000176 -667.715724870886 -0.000000000042 -667.715724870869 0.000000000018 -667.715724871 10 6.642300839361e+02 -3.412128675806e+03 1.149726387807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 402653184 MDV= 237894408 LenX= 237894408 LenY= 237857867 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.042045 -14.017734 -14.003234 -9.953699 -9.952662 -9.950413 -9.943726 -9.939254 -9.935807 -9.919603 -9.903787 -9.902236 -9.898180 -9.897829 -9.894022 -9.890838 -0.897584 -0.847992 -0.838727 -0.760874 -0.737827 -0.715720 -0.696895 -0.662182 -0.640378 -0.597578 -0.574822 -0.554445 -0.528286 -0.523645 -0.480298 -0.476141 -0.463454 -0.439601 -0.431393 -0.421446 -0.410088 -0.393234 -0.386797 -0.381074 -0.377272 -0.371215 -0.360360 -0.350124 -0.338595 -0.338444 -0.324948 -0.307483 -0.303866 -0.294531 -0.293460 -0.291840 -0.287556 -0.245481 -0.196967 -0.192133 -0.180312 -0.042053 -0.018132 -0.012583 -0.008767 0.023049 0.044017 0.047700 0.065443 0.079044 0.094065 0.111992 0.119761 0.120783 0.121995 0.123483 0.130811 0.134562 0.139953 0.141996 0.146811 0.155428 0.163787 0.168155 0.172548 0.182569 0.190062 0.204938 0.206763 0.213704 0.218026 0.223437 0.231891 0.246312 0.251884 0.264558 0.275514 0.279450 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15.956714 15.955326 15.956474 15.954219 1.809909 1.798526 2.157603 1.532098 1.493571 1.636563 1.539115 1.670754 1.664704 1.554420 1.381205 1.488122 1.458267 1.559611 1.250279 1.326217 1.052981 1.315515 1.143640 1.295012 1.190828 1.429264 1.402175 1.250220 1.139712 1.254902 1.334033 1.190488 1.544098 1.209777 1.185445 1.435304 1.935719 1.418052 1.437022 1.418319 1.215881 1.147512 1.340325 1.618553 1.322959 1.474727 1.787366 1.720067 1.572155 1.547179 1.205016 1.287492 1.204617 1.089526 1.128736 1.151436 1.528519 1.242574 1.196399 1.544900 1.276510 1.123291 1.228891 1.211166 1.241248 1.413617 1.330869 1.450980 1.477317 1.060075 1.584111 1.224975 1.459861 1.796586 1.616950 1.179800 1.416231 1.529548 1.326407 1.340908 1.183287 1.324616 1.329483 1.561953 1.499655 1.693701 1.734677 1.737821 1.723287 1.467826 1.688965 1.658806 1.805301 1.743315 1.652308 1.630631 1.795344 1.847307 1.725988 1.706019 1.741456 1.840185 2.195673 1.979716 2.299371 2.270993 1.603276 2.209024 1.784053 1.792988 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0.000019779 0.000029987 -0.000011359 -0.000005275 0.000001243 0.000029729 -0.000002659 0.000001610 0.000007759 -0.000005402 -0.000032741 -0.000025887 0.000026274 -0.000015928 -0.000001267 0.000005600 0.000007146 -0.000004963 -0.000010247 0.000004881 -0.000009369 -0.000010497 -0.000003133 0.000011451 0.000007437 0.000001117 -0.000002295 -0.000000413 0.000001823 0.000010346 -0.000002471 -0.000004673 -0.000000539 0.000002911 -0.000002340 -0.000000675 0.000012113 -0.000000257 0.000012084 -0.000012231 -0.000008538 -0.000001567 0.000010900 0.000011675 0.000015628 -0.000027071 -0.000006994 -0.000003927 0.000008703 -0.000015457 0.000004744 0.000021354 0.000007182 -0.000002628 -0.000006569 0.000000296 0.000000963 -0.000005713 0.000000895 0.000000811 -0.000003192 -0.000000761 0.000000731 0.000000173 0.000001665 0.000004024 -0.000003037 0.000001189 -0.000002997 -0.000004831 0.000005589 -0.000002194 0.000004563 -0.000003097 -0.000002561 0.000006319 198.15919999999994 AuxInfo=1/0/N:14,13,15,12,11,4,16,10,6,9,8,5,7,3,2,1/CRV:1.3,2.3,4.3,5.3,7.2,10.3,11.3,12.3,13.3,14.1/rA:31NNN1CC3CC3C3C3CC3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s7;s5s8;s2;s7;s8;s11;s12s13;s10;s3s15;s4;s4;s6;s6;s1;s9;s2;s10;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000128794 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:14,13,15,12,11,4,16,10,6,9,8,5,7,3,2,1/CRV:1.3,2.3,4.3,5.3,7.2,10.3,11.3,12.3,13.3,14.1/rA:31NNN1CC3CC3C3C3CC3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s7;s5s8;s2;s7;s8;s11;s12s13;s10;s3s15;s4;s4;s6;s6;s1;s9;s2;s10;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28338.inp" -scrdir="/scratch/" chk=000128794-Freq.chk nprocshared=4 mem=3GB #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 000128794 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 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 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 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| 0.000111 0.000025 0.033263 0.011184 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.930474e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.4564783823 190 444 190 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 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 0 198.15919999999994 AuxInfo=1/0/N:14,13,15,12,11,4,16,10,6,9,8,5,7,3,2,1/CRV:1.3,2.3,4.3,5.3,7.2,10.3,11.3,12.3,13.3,14.1/rA:31NNN1CC3CC3C3C3CC3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s7;s5s8;s2;s7;s8;s11;s12s13;s10;s3s15;s4;s4;s6;s6;s1;s9;s2;s10;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.575584 0.000000 9.018952 4.918728 0.000000 2.537520 2.486723 7.369998 0.000000 1.409850 3.839151 8.578631 1.504664 0.000000 3.260485 1.480432 6.036429 1.551927 2.552993 0.000000 1.400890 5.853962 10.252110 3.724569 2.299385 4.459256 0.000000 2.285521 6.037979 10.605691 3.783110 2.300476 4.643970 1.441997 0.000000 2.274905 4.901696 9.608744 2.635810 1.396068 3.613621 2.323263 1.448868 0.000000 5.616826 1.475224 3.557627 3.842388 5.040326 2.493213 6.852332 7.109297 6.066165 0.000000 2.554358 7.055611 11.219319 5.049172 3.684006 5.671562 1.411621 2.501566 3.676614 7.951599 0.000000 3.620685 7.394269 11.894202 5.165777 3.705940 5.990720 2.463767 1.420197 2.643240 8.424769 2.884816 0.000000 3.767890 8.219371 12.423543 6.123345 4.659089 6.790455 2.411617 2.835586 4.252540 9.122128 1.410484 2.469732 0.000000 4.177227 8.364501 12.729302 6.170617 4.667119 6.923888 2.798326 2.437596 3.853663 9.328946 2.470873 1.408836 1.426522 0.000000 6.878070 2.469430 2.665224 4.935295 6.286801 3.827662 8.184571 8.465997 7.358725 1.553193 9.284589 9.813756 10.504139 10.738554 0.000000 8.027067 3.789399 1.193395 6.260296 7.526728 4.997560 9.294625 9.620621 8.576534 2.517772 10.319168 10.936931 11.533962 11.811222 1.471895 0.000000 3.416190 2.738477 7.605685 1.106431 2.130256 2.179591 4.418590 4.143414 2.779455 4.141654 5.804581 5.416957 6.740165 6.578043 5.097451 6.469621 0.000000 2.793009 2.664170 7.411604 1.108063 2.169916 2.166303 4.094776 4.398249 3.412292 4.048247 5.299404 5.796069 6.479112 6.685545 4.895882 6.272796 1.776382 0.000000 3.600343 2.180753 6.251388 2.185551 2.779626 1.116400 4.553242 4.501655 3.469448 2.829637 5.776695 5.723038 6.742499 6.719007 4.290634 5.303441 2.529881 3.087800 0.000000 3.007931 2.102764 6.026493 2.190110 2.807569 1.107760 4.231522 4.731653 3.992107 2.707565 5.258991 6.077182 6.472130 6.816505 4.063071 5.074845 3.096746 2.527059 1.784001 0.000000 1.018067 4.470018 8.657702 2.805097 2.159798 3.310445 2.155926 3.270340 3.252097 5.415653 2.916846 4.549693 4.281149 4.934843 6.587080 7.690933 3.829631 2.744686 3.870897 2.793075 0.000000 3.324956 5.091652 9.769869 3.014973 2.211557 3.960314 3.380828 2.275405 1.089179 6.263684 4.688744 3.095823 5.099489 4.457395 7.501356 8.730453 2.746834 3.878880 3.658113 4.569844 4.265945 0.000000 5.071446 1.030831 5.236338 2.674167 4.100363 2.086954 6.292113 6.270482 4.988451 2.087573 7.582506 7.584175 8.671317 8.671269 2.713860 4.085921 2.489583 2.913606 2.546249 2.976177 5.108488 4.969089 0.000000 6.051534 2.182467 3.585181 4.306115 5.375659 2.886055 7.164347 7.266808 6.209195 1.116101 8.284083 8.493829 9.353256 9.444932 2.191980 2.743026 4.474554 4.747253 2.778090 3.215346 5.990638 6.286719 2.513839 0.000000 5.408968 2.102420 3.636768 4.096315 5.106386 2.670196 6.628577 7.079981 6.217817 1.105635 7.585875 8.392526 8.801857 9.155926 2.180203 2.777850 4.647564 4.235900 3.065648 2.410795 5.066023 6.584064 2.979452 1.784661 0.000000 2.901332 7.236946 11.155418 5.428227 4.232687 5.931710 2.195789 3.499597 4.515993 8.046384 1.095979 3.980782 2.185346 3.466745 9.318926 10.294897 6.306758 5.515188 6.167200 5.344204 2.876549 5.576353 7.870269 8.470545 7.556620 0.000000 4.476011 7.814591 12.329507 5.623192 4.270978 6.465315 3.465590 2.190499 2.988762 8.858371 3.980552 1.095787 3.463029 2.179842 10.234020 11.367025 5.673199 6.338559 6.083580 6.703869 5.455470 3.051290 7.878742 8.833637 8.936855 5.076498 0.000000 4.699602 9.170468 13.236765 7.134050 5.696058 7.750471 3.410070 3.931129 5.346512 10.019890 2.170378 3.452679 1.095755 2.184115 11.397046 12.382647 7.794939 7.430106 7.722232 7.343687 5.074438 6.192119 9.672117 10.267015 9.624204 2.511382 4.355224 0.000000 5.271999 9.399435 13.737916 7.206947 5.709255 7.956337 3.893871 3.433179 4.789554 10.349856 3.451843 2.171980 2.180777 1.095777 11.775387 12.834086 7.550648 7.745611 7.688099 7.871975 6.025974 5.255208 9.674192 10.414832 10.187913 4.357232 2.508367 2.497245 0.000000 6.773819 2.682534 3.212937 4.934621 6.306487 4.023197 8.139364 8.551610 7.495414 2.176777 9.184892 9.943240 10.470477 10.806808 1.105399 2.118277 5.194354 4.649786 4.724336 4.129756 6.358794 7.735570 3.029995 3.097668 2.503167 9.128453 10.438561 11.330649 11.872731 0.000000 7.284473 2.719525 3.200257 5.080781 6.507499 4.160303 8.573110 8.696869 7.472130 2.194168 9.765619 10.021880 10.936127 11.049345 1.107956 2.105731 5.001562 5.078654 4.548183 4.646955 7.104727 7.465330 2.526354 2.566987 3.098874 9.895742 10.342358 11.881842 12.066031 1.779304 0.000000 C13H15N3 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 0 198.15919999999994 AuxInfo=1/0/N:14,13,15,12,11,4,16,10,6,9,8,5,7,3,2,1/CRV:1.3,2.3,4.3,5.3,7.2,10.3,11.3,12.3,13.3,14.1/rA:31NNN1CC3CC3C3C3CC3C3C3C3CC2HHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s7;s5s8;s2;s7;s8;s11;s12s13;s10;s3s15;s4;s4;s6;s6;s1;s9;s2;s10;s10;s11;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9585088 0.1414776 0.1372962 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40851 LenC2= 6725 LenP2D= 22048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.93D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 177 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -667.465266132153 -667.498870167969 -0.033604035816 -667.614253661479 -0.115383493510 -667.269532552172 0.344721109307 -667.688747433532 -0.419214881360 -667.714550925210 -0.025803491678 -667.715570945339 -0.001020020129 -667.715709975530 -0.000139030191 -667.715716329751 -0.000006354221 -667.715711817561 0.000004512190 -667.715710051999 0.000001765562 -667.715712292892 -0.000002240893 -667.715712309754 -0.000000016862 -667.715712354144 -0.000000044390 -667.715712362160 -0.000000008016 -667.715712362253 -0.000000000093 -667.715712362225 0.000000000028 -667.715712362225 0.000000000000 -667.715712362 18 6.642301476230e+02 -3.412128770854e+03 1.149726432487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 402653184 MDV= 237894092 LenX= 237894092 LenY= 237857551 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= 18145 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122674. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.90D-15 1.04D-09 XBig12= 4.20D+02 1.10D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.90D-15 1.04D-09 XBig12= 1.78D+02 3.64D+00. 93 vectors produced by pass 2 Test12= 7.90D-15 1.04D-09 XBig12= 6.57D-01 8.80D-02. 93 vectors produced by pass 3 Test12= 7.90D-15 1.04D-09 XBig12= 2.98D-04 1.43D-03. 55 vectors produced by pass 4 Test12= 7.90D-15 1.04D-09 XBig12= 4.38D-08 3.23D-05. 4 vectors produced by pass 5 Test12= 7.90D-15 1.04D-09 XBig12= 4.30D-12 2.54D-07. 3 vectors produced by pass 6 Test12= 7.90D-15 1.04D-09 XBig12= 1.10D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 9.57D-15 Solved reduced A of dimension 434 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.369 -8.188 139.685 15.790 8.358 101.892 386.265 -8.761 281.364 40.922 28.584 183.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1421S Thu Jul 6 12:10:11 2017 -14.04205 -14.01773 -14.00323 -9.95370 -9.95266 -9.95041 -9.94373 -9.93925 -9.93580 -9.91960 -9.90379 -9.90223 -9.89818 -9.89783 -9.89402 -9.89084 -0.89759 -0.84799 -0.83873 -0.76087 -0.73783 -0.71572 -0.69689 -0.66218 -0.64038 -0.59758 -0.57482 -0.55444 -0.52829 -0.52365 -0.48030 -0.47614 -0.46345 -0.43960 -0.43139 -0.42144 -0.41009 -0.39323 -0.38680 -0.38107 -0.37727 -0.37121 -0.36036 -0.35012 -0.33859 -0.33844 -0.32495 -0.30748 -0.30387 -0.29453 -0.29346 -0.29184 -0.28756 -0.24548 -0.19697 -0.19213 -0.18031 -0.04206 -0.01813 -0.01258 -0.00877 0.02305 0.04402 0.04770 0.06544 0.07904 0.09406 0.11200 0.11976 0.12079 0.12200 0.12349 0.13081 0.13456 0.13995 0.14200 0.14681 0.15543 0.16379 0.16816 0.17255 0.18258 0.19007 0.20494 0.20677 0.21370 0.21803 0.22346 0.23189 0.24632 0.25189 0.26455 0.27554 0.27946 0.28286 0.28963 0.30106 0.31401 0.32244 0.32808 0.33275 0.33614 0.34711 0.34915 0.36111 0.37019 0.37108 0.37681 0.38243 0.38749 0.39437 0.40045 0.40419 0.41459 0.41905 0.42981 0.43210 0.44281 0.44843 0.45590 0.46926 0.48815 0.48878 0.51913 0.53062 0.55448 0.56297 0.57759 0.59457 0.60475 0.61557 0.62421 0.62944 0.63651 0.68493 0.69675 0.71344 0.73034 0.76058 0.76409 0.79510 0.81212 0.82226 0.83064 0.87708 0.89452 0.91423 0.92716 0.92998 0.94930 0.96731 0.97498 0.98462 0.99536 1.01573 1.02627 1.04420 1.07005 1.08736 1.09926 1.13830 1.14089 1.16323 1.18022 1.19771 1.20795 1.25807 1.29497 1.30313 1.33744 1.36939 1.45559 1.49647 1.53231 22.32528 22.43030 22.47448 22.53746 22.54787 22.57711 22.58244 22.61847 22.64456 22.65309 22.68401 22.74319 22.78816 31.47244 31.49540 31.51981 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 N N N 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 -0.481109 -0.281451 -0.017295 -0.572276 0.429327 -0.352607 0.202865 0.299417 -0.569622 -0.347027 -0.369419 -0.426627 -0.219522 -0.251004 -0.431673 -0.148639 0.224004 0.231106 0.212171 0.208789 0.300787 0.259016 0.248567 0.210310 0.229203 0.228657 0.236602 0.220601 0.219814 0.268490 0.238548 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 N N N C C C C C C C C C C C C C -0.180322 -0.032884 -0.017295 -0.117166 0.429327 0.068353 0.202865 0.299417 -0.310606 0.092485 -0.140763 -0.190025 0.001079 -0.031190 0.075364 -0.148639 0.00000 -5.87342714e-01 -5.47280550e-01 7.14560764e-01 2.40368715e+02 -8.18756574e+00 1.39684541e+02 1.57901037e+01 8.35750765e+00 1.01891507e+02 -7.9186 -2.7788 -0.0009 -0.0004 -0.0004 5.0209 16.3948 29.0494 42.9854 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2162 29.0316 42.9624 51.3756 84.9758 116.8527 135.0202 170.6589 174.6079 245.3691 248.3965 301.0219 361.2669 376.0204 406.4316 437.4276 455.3127 505.6911 515.5267 544.7615 575.6907 603.6915 642.3791 682.8792 710.8445 744.0935 754.4271 781.0775 791.5059 808.4504 818.8995 854.5320 880.7119 930.5365 931.3630 970.5835 973.4813 1005.7786 1011.8956 1014.8271 1023.3443 1055.7334 1087.3183 1113.1717 1142.9218 1144.4875 1154.0599 1165.4780 1215.4645 1226.8808 1235.9841 1261.2948 1275.5592 1284.0359 1293.4879 1304.4798 1336.3538 1342.5032 1386.1649 1388.8774 1419.8737 1447.9658 1459.5453 1461.8708 1468.2524 1483.0739 1486.9764 1498.5474 1562.6517 1595.9214 1631.8440 2199.9740 2893.4925 2900.6305 2983.8538 2994.1907 3004.4592 3032.5909 3047.7868 3063.1855 3122.5247 3130.4604 3144.4248 3162.1750 3211.1723 3419.7531 3600.9278 4.6994 5.0268 2.2690 4.2178 5.4045 2.0072 3.1857 5.0697 6.1281 3.8141 2.9596 4.7884 4.4546 3.5741 3.8693 3.0848 3.4442 1.9225 2.0553 5.0115 3.5215 6.6051 3.5158 1.6344 2.7013 1.2731 3.1737 1.1822 1.2196 1.5641 2.7350 1.5457 5.0919 1.5698 3.4508 1.3049 4.6517 2.2145 2.2945 2.4337 2.2687 2.9621 1.8538 1.6440 3.4832 1.2395 1.3618 1.0869 1.4857 2.1829 1.3460 1.2642 1.2068 1.1216 1.5965 2.6224 1.5595 1.3664 1.4612 3.7018 2.6916 1.0854 1.2413 2.7813 1.2849 2.9026 1.0926 1.0831 6.4414 5.6543 7.1677 12.4336 1.0700 1.0706 1.0603 1.0616 1.0902 1.0885 1.1013 1.0998 1.0849 1.0890 1.0953 1.1002 1.0979 1.0739 1.0803 0.0007 0.0025 0.0025 0.0066 0.0230 0.0161 0.0342 0.0870 0.1101 0.1353 0.1076 0.2556 0.3425 0.2977 0.3766 0.3478 0.4207 0.2897 0.3218 0.8763 0.6876 1.4183 0.8548 0.4491 0.8042 0.4153 1.0643 0.4249 0.4502 0.6023 1.0806 0.6650 2.3270 0.8009 1.7636 0.7243 2.5972 1.3199 1.3843 1.4767 1.3998 1.9452 1.2913 1.2003 2.6808 0.9566 1.0686 0.8698 1.2932 1.9359 1.2115 1.1849 1.1569 1.0896 1.5738 2.6292 1.6409 1.4510 1.6542 4.2071 3.1972 1.3408 1.5580 3.5020 1.6320 3.7616 1.4234 1.4331 9.2673 8.4850 11.2457 35.4555 5.2780 5.3072 5.5623 5.6077 5.7983 5.8979 6.0276 6.0800 6.2325 6.2878 6.3805 6.4817 6.6705 7.3997 8.2533 2.7974 1.8601 1.3143 1.8538 4.9201 2.6733 5.0202 3.9584 2.3448 0.3325 1.7784 2.5734 3.5450 1.1590 7.5561 3.1193 1.4439 41.5010 29.1434 9.4774 0.2054 1.5688 38.9725 79.0944 7.2730 54.4524 24.6652 3.1726 3.9423 52.0116 12.2321 6.1386 0.5147 3.2323 3.9001 0.0785 4.2500 1.7595 12.5094 1.8219 8.1442 1.6508 3.3449 3.7195 92.6099 15.7763 10.2344 2.5798 6.1483 3.4433 14.2592 8.3949 1.2144 0.6019 0.8298 43.9303 3.2732 13.6326 12.2199 43.4446 15.0676 10.8442 45.2890 19.5834 2.7015 2.4960 5.3225 7.1890 13.7179 8.7251 1.4732 15.7721 37.9396 115.4342 38.9374 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