Gaussian 09 GINC-KIMIK2125 CBGUSER 000051172 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:15,13,19,17,16,14,12,10,11,8,9,6,18,4,5,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OO1NC3C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s3s6;s4s6;s5;s4;s7s10;s5;s6;s9;s9;s12;s14s16;s2s3;s18;s8;s10;s11;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23622.inp" -scrdir="/scratch/" chk=000051172.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051172 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 15 16 16 17 18 19 19 19 3 36 18 7 18 5 8 10 9 12 7 8 13 11 20 14 15 11 21 22 16 23 24 25 26 17 27 28 29 30 17 31 32 19 33 34 35 1.4217 0.9727 1.2311 1.397 1.4014 1.4466 1.395 1.3947 1.3962 1.3962 1.3948 1.3949 1.4943 1.3949 1.0882 1.3948 1.4952 1.3949 1.0876 1.0845 1.3949 1.0877 1.0943 1.0949 1.0967 1.395 1.0868 1.0949 1.0948 1.0958 1.3948 1.086 1.0861 1.5136 1.0934 1.0934 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 7 5 5 8 4 4 9 7 7 8 3 3 6 4 4 6 5 5 14 4 4 11 7 7 10 5 5 16 6 6 6 24 24 25 9 9 17 9 9 9 28 28 29 12 12 17 14 14 16 2 2 3 18 18 18 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 36 7 18 18 8 10 10 9 12 12 8 13 13 6 11 11 6 20 20 14 15 15 11 21 21 10 22 22 16 23 23 24 25 26 25 26 26 17 27 27 28 29 30 29 30 30 17 31 31 16 32 32 3 19 19 33 34 35 34 35 35 99.9702 123.1306 113.7372 123.1322 119.9974 119.9962 120.0063 121.1773 119.023 119.7997 120.0017 121.1438 118.8545 120.855 119.1471 119.9979 119.9934 119.9713 120.0353 120.1017 121.4187 118.4796 119.9968 120.8889 119.1087 120.0038 123.2514 116.6153 120.1041 120.964 118.9319 110.9463 111.5656 110.9367 110.7827 106.6966 105.6823 119.999 121.0309 118.9701 110.7759 110.7758 111.6976 109.5531 106.9376 106.9499 119.9971 120.0122 119.9907 119.9984 120.0104 119.9912 125.4783 118.6741 115.8475 110.1272 110.0856 109.5939 110.1206 108.4208 108.4532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 36 36 1 1 18 18 1 1 7 7 8 8 10 10 5 5 10 10 5 5 8 8 4 4 12 12 4 4 9 9 8 8 13 13 7 7 13 13 7 7 7 8 8 8 3 3 6 6 5 5 15 15 5 5 5 14 14 14 4 4 21 21 5 5 23 23 9 9 27 27 12 12 31 31 2 2 2 3 3 3 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 18 3 3 7 7 7 7 18 18 18 18 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 7 18 6 11 6 11 2 19 2 19 9 12 9 12 6 20 6 20 11 21 11 21 14 15 14 15 16 23 16 23 3 11 3 11 4 20 4 20 24 25 26 24 25 26 10 22 10 22 17 27 17 27 28 29 30 28 29 30 7 22 7 22 17 31 17 31 16 32 16 32 14 32 14 32 33 34 35 33 34 35 82.7703 -97.2228 29.9431 -149.9981 -150.0645 29.9942 179.8448 -0.0069 -0.1482 -179.9999 89.9572 -90.066 -89.9806 89.9963 -179.9288 0.1433 0.0089 -179.9189 179.9416 -0.923 0.0039 179.1393 179.9883 0.0007 0.0116 -179.976 -179.991 0.0202 -0.0138 179.9974 -179.9279 0.0128 0.0719 -179.9874 -0.0173 179.9105 179.9829 -0.0893 -73.9987 50.0448 167.5876 106.0012 -129.9554 -12.4126 179.9417 4.2202 0.0 -175.7215 -0.0047 -179.9988 179.9832 -0.0109 -60.8688 60.9194 -179.967 119.1434 -119.0683 0.0452 -0.0084 175.99 -179.1591 -3.1607 0.0091 -179.9936 179.9981 -0.0046 0.0 179.9918 179.9943 -0.014 -0.0022 -179.994 -179.9994 0.0088 120.0028 -118.3891 0.814 -60.1349 61.4733 -179.3236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9693 LenP2D= 31410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.04D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00230 0.00424 0.00736 0.00839 0.00996 0.01174 0.01609 0.01686 0.01725 0.01960 0.02007 0.02100 0.02117 0.02148 0.02152 0.02155 0.02155 0.02161 0.02165 0.02174 0.02183 0.02234 0.02295 0.02352 0.02742 0.03798 0.06894 0.07120 0.07183 0.07229 0.07298 0.07332 0.14427 0.15378 0.15771 0.15922 0.15949 0.15997 0.15999 0.16002 0.16006 0.16026 0.16028 0.16033 0.16092 0.16140 0.16252 0.16407 0.18979 0.21731 0.21984 0.22436 0.22617 0.23090 0.24118 0.24433 0.24649 0.24894 0.24948 0.25453 0.26096 0.26503 0.31567 0.32892 0.33101 0.33262 0.33730 0.34124 0.34194 0.34254 0.34282 0.34358 0.34427 0.34675 0.34894 0.35011 0.35128 0.35190 0.35271 0.35298 0.35349 0.35642 0.36543 0.38532 0.41246 0.42062 0.42324 0.42686 0.44119 0.44619 0.45421 0.46194 0.46375 0.46447 0.46529 0.46644 0.49683 0.51810 0.52268 0.54124 0.89667 RFO step: Lambda=-1.38052124D-08. 1 2 0.00051252 0.00000022 0.00000026 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.77406 1.88744 2.38981 2.71911 2.65496 2.82777 2.68663 2.68455 2.70646 2.69027 2.69358 2.67277 2.86341 2.67299 2.07221 2.68243 2.87595 2.65833 2.06783 2.06802 2.66329 2.07156 2.08676 2.08936 2.08388 2.66709 2.07315 2.08415 2.09218 2.08656 2.67013 2.07031 2.07075 2.87561 2.08488 2.08734 2.07881 1.82593 2.02183 2.04071 2.20658 2.09328 2.12956 2.05994 2.14595 2.06051 2.07667 2.05150 2.12149 2.10995 2.10983 2.06602 2.10733 2.14254 2.07173 2.06807 2.06726 2.14604 2.06947 2.10300 2.09291 2.08674 2.10163 2.07815 2.10329 2.12429 2.07067 2.08787 1.94512 1.93537 1.93591 1.85409 1.89816 1.89251 2.12973 2.06910 2.08430 1.95694 1.95042 1.92736 1.86831 1.88963 1.86741 2.08341 2.09656 2.10321 2.08487 2.09618 2.10210 2.09722 2.16397 2.02196 1.93965 1.94526 1.88291 1.86761 1.91865 1.90991 1.36089 -1.94841 0.95883 -2.18475 -1.99671 1.14289 -3.02117 0.12898 -0.06740 3.08276 2.30206 -0.82747 -0.87064 2.28302 3.12028 -0.06614 0.00857 3.10533 -3.09651 0.00987 0.01454 3.12093 3.14099 -0.03232 -0.01277 3.09711 -3.13626 -0.02327 0.01690 3.12990 -3.12004 0.02359 0.04518 -3.09438 -0.02729 -3.12414 3.09084 -0.00601 -1.22157 0.84006 2.94395 1.94443 -2.27712 -0.17323 -3.14128 -0.01556 -0.00167 3.12404 -0.00136 3.12819 -3.11265 0.01689 -0.53208 1.56568 -2.64100 2.57776 -1.60766 0.46885 -0.01796 3.13973 -3.12447 0.03322 -0.00643 3.12983 -3.11915 0.01710 0.01191 -3.13902 -3.11753 0.01473 -0.00795 -3.14018 3.13900 0.00677 2.10886 -2.09278 0.00435 -1.04166 1.03988 3.13702 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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-0.00001 -0.00002 0.00002 0.00005 0.00006 0.00010 0.00011 0.00004 0.00012 0.00007 -0.00001 0.00007 0.00005 0.00007 -0.00002 -0.00001 0.00004 0.00002 0.00002 0.00000 0.00006 0.00000 0.00003 -0.00004 -0.00009 -0.00003 -0.00007 -0.00001 0.00155 0.00156 0.00137 0.00136 0.00137 0.00118 2.77409 1.88743 2.38982 2.71916 2.65499 2.82775 2.68658 2.68459 2.70644 2.69026 2.69354 2.67281 2.86341 2.67302 2.07221 2.68244 2.87597 2.65831 2.06784 2.06801 2.66330 2.07156 2.08676 2.08936 2.08387 2.66710 2.07316 2.08416 2.09218 2.08655 2.67013 2.07031 2.07075 2.87558 2.08485 2.08737 2.07880 1.82587 2.02182 2.04066 2.20658 2.09339 2.12945 2.05995 2.14588 2.06058 2.07666 2.05149 2.12154 2.10991 2.10983 2.06600 2.10736 2.14255 2.07175 2.06804 2.06727 2.14600 2.06950 2.10301 2.09287 2.08678 2.10162 2.07813 2.10333 2.12429 2.07067 2.08787 1.94514 1.93538 1.93588 1.85407 1.89814 1.89254 2.12973 2.06908 2.08431 1.95693 1.95045 1.92736 1.86825 1.88963 1.86746 2.08341 2.09655 2.10321 2.08486 2.09619 2.10210 2.09722 2.16399 2.02194 1.93975 1.94513 1.88290 1.86763 1.91875 1.90982 1.36135 -1.94828 0.95875 -2.18485 -1.99644 1.14315 -3.02110 0.12924 -0.06768 3.08265 2.30168 -0.82787 -0.87100 2.28263 3.12031 -0.06610 0.00858 3.10535 -3.09659 0.00987 0.01449 3.12095 3.14090 -0.03245 -0.01284 3.09700 -3.13620 -0.02319 0.01694 3.12996 -3.12008 0.02356 0.04520 -3.09434 -0.02726 -3.12412 3.09081 -0.00606 -1.22196 0.83967 2.94358 1.94411 -2.27745 -0.17353 -3.14127 -0.01557 -0.00168 3.12403 -0.00134 3.12824 -3.11259 0.01699 -0.53197 1.56572 -2.64088 2.57783 -1.60767 0.46892 -0.01791 3.13980 -3.12450 0.03322 -0.00638 3.12985 -3.11913 0.01710 0.01197 -3.13901 -3.11751 0.01469 -0.00804 -3.14021 3.13893 0.00676 2.11041 -2.09122 0.00572 -1.04030 1.04125 3.13819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.002795 0.000513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.672998e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 15 16 16 17 18 19 19 19 3 36 18 7 18 5 8 10 9 12 7 8 13 11 20 14 15 11 21 22 16 23 24 25 26 17 27 28 29 30 17 31 32 19 33 34 35 1.468 0.9988 1.2646 1.4389 1.4049 1.4964 1.4217 1.4206 1.4322 1.4236 1.4254 1.4144 1.5152 1.4145 1.0966 1.4195 1.5219 1.4067 1.0942 1.0943 1.4094 1.0962 1.1043 1.1056 1.1027 1.4114 1.0971 1.1029 1.1071 1.1042 1.413 1.0956 1.0958 1.5217 1.1033 1.1046 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 7 5 5 8 4 4 9 7 7 8 3 3 6 4 4 6 5 5 14 4 4 11 7 7 10 5 5 16 6 6 6 24 24 25 9 9 17 9 9 9 28 28 29 12 12 17 14 14 16 2 2 3 18 18 18 33 33 34 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 36 7 18 18 8 10 10 9 12 12 8 13 13 6 11 11 6 20 20 14 15 15 11 21 21 10 22 22 16 23 23 24 25 26 25 26 26 17 27 27 28 29 30 29 30 30 17 31 31 16 32 32 3 19 19 33 34 35 34 35 35 104.6182 115.8424 116.9239 126.4277 119.9359 122.0149 118.0261 122.954 118.0583 118.9842 117.5424 121.5524 120.891 120.8842 118.3743 120.7414 122.7587 118.7015 118.4914 118.4453 122.9588 118.5717 120.4933 119.9147 119.5615 120.4148 119.0695 120.5094 121.7128 118.6409 119.6261 111.4472 110.8884 110.9192 106.2317 108.7564 108.4331 122.0245 118.5505 119.4214 112.1246 111.7511 110.4297 107.0465 108.2676 106.9949 119.3704 120.1239 120.5049 119.4543 120.1023 120.4413 120.1619 123.9862 115.8499 111.134 111.4551 107.8826 107.0061 109.9303 109.4299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 36 36 1 1 18 18 1 1 7 7 8 8 10 10 5 5 10 10 5 5 8 8 4 4 12 12 4 4 9 9 8 8 13 13 7 7 13 13 7 7 7 8 8 8 3 3 6 6 5 5 15 15 5 5 5 14 14 14 4 4 21 21 5 5 23 23 9 9 27 27 12 12 31 31 2 2 2 3 3 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 18 3 3 7 7 7 7 18 18 18 18 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 7 18 6 11 6 11 2 19 2 19 9 12 9 12 6 20 6 20 11 21 11 21 14 15 14 15 16 23 16 23 3 11 3 11 4 20 4 20 24 25 26 24 25 26 10 22 10 22 17 27 17 27 28 29 30 28 29 30 7 22 7 22 17 31 17 31 16 32 16 32 14 32 14 32 33 34 35 33 34 77.9733 -111.6358 54.9371 -125.1768 -114.4032 65.4828 -173.1005 7.39 -3.8616 176.6289 131.8983 -47.4105 -49.8839 130.8072 178.7789 -3.7897 0.4909 177.9222 -177.4172 0.5657 0.8332 178.816 179.9654 -1.8516 -0.7318 177.4511 -179.6947 -1.333 0.9683 179.33 -178.765 1.3516 2.5886 -177.2947 -1.5636 -179.0001 177.0923 -0.3442 -69.991 48.1321 168.6761 111.4076 -130.4693 -9.9253 -179.982 -0.8917 -0.0958 178.9946 -0.0777 179.2319 -178.3417 0.9679 -30.4861 89.707 -151.3179 147.6947 -92.1123 26.8629 -1.0293 179.8935 -179.0192 1.9036 -0.3681 179.3259 -178.7141 0.98 0.6823 -179.8523 -178.6215 0.8438 -0.4558 -179.9193 179.8514 0.3879 120.8288 -119.9077 0.2493 -59.6827 59.5808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:15,13,19,17,16,14,12,10,11,8,9,6,18,4,5,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OO1NC3C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s3s6;s4s6;s5;s4;s7s10;s5;s6;s9;s9;s12;s14s16;s2s3;s18;s8;s10;s11;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.540481 0.000000 1.421696 2.341454 0.000000 5.112539 5.049972 4.186625 0.000000 6.529564 6.366858 5.633167 1.446556 0.000000 2.954551 4.187498 2.428162 2.416032 3.739396 0.000000 2.478714 2.884406 1.397041 2.789689 4.236244 1.394809 0.000000 4.327392 5.111525 3.699240 1.394998 2.460961 1.394888 2.415969 0.000000 7.435569 6.948149 6.466782 2.476533 1.396244 4.587242 5.100298 3.332134 0.000000 4.853211 4.035803 3.685698 1.394676 2.460669 2.789775 2.416068 2.416006 3.332055 0.000000 3.681838 2.774140 2.407423 2.415799 3.739176 2.415922 1.394887 2.789688 4.587233 1.394893 0.000000 7.200392 7.302969 6.428071 2.449845 1.396225 4.553464 5.063681 3.303610 2.415905 3.302810 4.552789 0.000000 2.710600 4.982301 2.885212 3.774898 4.947952 1.494251 2.516767 2.488016 5.708007 4.283831 3.793823 5.675808 0.000000 8.779423 8.291414 7.837754 3.750607 2.418390 5.900277 6.459721 4.580711 1.394843 4.580463 5.900123 2.789693 6.954431 0.000000 7.240670 6.439347 6.202516 2.924811 2.522269 4.536283 4.958590 3.544305 1.495237 3.544441 4.536516 3.797716 5.578554 2.484021 0.000000 8.581244 8.591060 7.805950 3.733148 2.418489 5.874149 6.430955 4.560095 2.789785 4.559350 5.873497 1.394943 6.928108 2.416039 4.284680 0.000000 9.287302 9.028474 8.425433 4.238982 2.792596 6.445558 7.028561 5.082222 2.416075 5.081690 6.445123 2.415961 7.488216 1.395015 3.772596 1.394809 0.000000 2.364159 1.231130 1.401421 5.081664 6.496142 3.678525 2.460876 4.839024 7.209169 4.283526 2.909329 7.364364 4.191293 8.585290 6.784943 8.716134 9.257840 0.000000 2.634329 2.365398 2.470776 6.522932 7.954602 4.859753 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8.994835 4.804927 10.338201 8.526746 10.391477 11.004574 1.521706 0.000000 5.091093 5.829766 4.648419 2.172808 2.716805 2.163928 3.421104 1.096564 3.917640 3.427968 3.899141 2.834150 2.736186 4.860301 4.664402 4.061845 4.938049 5.699283 6.950511 0.000000 5.659278 4.981312 4.616399 2.183113 2.778167 3.949402 3.435914 3.434299 3.015668 1.094248 2.166824 3.955907 5.463927 4.273920 2.803799 4.985928 5.114993 5.282483 6.704536 4.339424 0.000000 3.800894 2.986485 2.648205 3.448927 4.725516 3.451592 2.168538 3.897082 5.276232 2.177058 1.094348 5.776066 4.733155 6.638181 4.875862 7.041960 7.414654 3.076250 4.360682 4.993337 2.502377 0.000000 6.489068 7.565401 6.185247 2.677160 2.173589 4.017118 4.863575 2.797548 3.448398 3.862776 4.800040 1.096222 4.848374 3.894328 4.764300 2.171507 3.429651 7.394534 8.655619 2.496444 4.335646 5.772626 0.000000 2.572361 4.964600 3.065817 4.498272 5.697475 2.176925 2.962945 3.230648 6.949214 4.907079 4.288273 5.863806 1.104266 8.083649 7.353578 7.185077 8.201997 4.165332 4.784140 3.416541 5.981299 5.065670 5.151392 0.000000 2.981033 3.925692 2.807780 4.549813 5.813989 2.170965 2.813965 3.333784 6.826081 4.860392 4.161199 6.303888 1.105640 8.049990 6.920947 7.620629 8.411516 3.417444 4.168869 3.596938 5.933141 4.887006 5.850206 1.767596 0.000000 4.080514 5.376302 4.034117 4.063910 5.013171 2.169154 3.469616 2.648600 6.153208 4.863071 4.629631 5.165082 1.102739 7.184488 6.605348 6.374184 7.297142 4.953912 5.840225 2.377410 5.938156 5.589582 4.608766 1.794029 1.791510 0.000000 9.815332 8.984558 8.835556 4.736451 3.440510 7.097896 7.439723 5.815973 2.169567 5.274030 6.643736 3.895162 8.286283 1.097066 2.697626 3.431322 2.171798 9.502258 11.015528 5.826463 4.861629 7.253103 4.991322 9.039091 8.877782 8.097363 0.000000 6.954846 5.405501 5.718963 2.755842 2.784030 4.500159 4.497593 3.716067 2.190156 2.775417 3.743628 4.167409 5.762407 3.405147 1.102885 4.918164 4.612792 6.091066 7.609729 4.225484 2.705291 4.292133 4.886967 6.648696 6.032350 5.892921 3.686333 0.000000 7.788977 6.377335 6.596923 3.457635 3.136905 5.610737 5.383061 4.768147 2.188761 3.120972 4.267613 4.409303 7.028477 3.086018 1.107135 4.917315 4.377237 7.021914 8.512938 5.353726 2.410347 4.563854 5.246999 7.770652 7.410353 7.246999 3.154533 1.777075 0.000000 8.692713 7.130278 7.487072 4.083687 3.451594 6.136812 6.229740 5.145797 2.169890 4.250846 5.393707 4.593131 7.365984 2.647946 1.104160 4.839442 4.038678 7.863633 9.379735 5.435639 3.876709 5.872996 5.556716 8.250943 7.699574 7.352011 2.397259 1.788561 1.777506 0.000000 8.987647 9.796976 8.620630 4.680194 3.462719 6.417247 7.248699 5.083202 3.954579 5.802623 6.984656 2.176313 7.200188 3.437066 5.474698 1.095561 2.183644 9.767301 11.088782 4.606111 5.931353 7.884141 2.501146 7.557268 8.166721 6.777408 4.342422 5.994947 5.994802 5.911465 0.000000 10.400430 10.384893 9.716871 5.441355 3.946517 7.649675 8.279377 6.245701 3.463074 6.335027 7.706663 3.434234 8.645299 2.178085 4.707265 2.183156 1.095792 10.648380 12.099976 5.940342 6.126837 8.474473 4.341298 9.222541 9.451220 8.273285 2.499916 5.544269 5.195006 4.716210 2.524287 0.000000 2.626365 3.187878 2.784846 6.955004 8.440247 4.820731 4.153720 6.214591 9.317901 6.480070 5.159141 9.164397 4.468945 10.699256 9.031101 10.566602 11.272023 2.177937 1.103269 6.898593 7.308676 5.100527 8.732543 4.336792 3.747928 5.447180 11.431534 8.092877 9.127681 9.879430 11.195202 12.363581 0.000000 2.740219 3.187827 2.789661 6.987631 8.475040 5.247703 4.187954 6.547522 9.298538 6.208615 4.803930 9.260208 5.338276 10.692612 8.950408 10.658418 11.314918 2.182952 1.104574 7.411127 6.852842 4.412503 8.871665 5.141945 4.872237 6.419410 11.395462 8.113348 8.832438 9.864067 11.320737 12.407918 1.774860 0.000000 3.827338 2.566424 3.384243 7.358788 8.826298 5.633423 4.661914 6.906169 9.478322 6.615590 5.270315 9.765318 5.651700 10.895337 8.916091 11.142872 11.660158 2.133952 1.100056 7.726647 7.254313 4.908507 9.507906 5.745045 4.903439 6.636991 11.495031 7.959965 8.876899 9.694545 11.894897 12.750427 1.804091 1.799616 0.000000 0.998789 4.115949 1.972961 5.200916 6.601837 3.487409 2.756638 4.649760 7.713371 4.730474 3.566677 7.055200 3.698864 8.990018 7.824119 8.437963 9.320056 2.991261 3.246376 5.431713 5.521475 3.664457 6.464014 3.179409 3.867139 4.741726 9.865044 7.176126 7.796218 8.862674 8.936457 10.386067 3.322515 2.918214 4.320985 0.000000 0.9817496 0.1712555 0.1545773 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9618 LenP2D= 30999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.04D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -823.529001093988 -823.315624162053 0.213376931936 -823.741561727022 -0.425937564969 -823.895965023302 -0.154403296281 -823.955123455265 -0.059158431963 -823.959616753083 -0.004493297818 -823.960704453825 -0.001087700742 -823.960844173399 -0.000139719574 -823.960863492162 -0.000019318763 -823.961023815801 -0.000160323639 -823.961023042166 0.000000773635 -823.961024402108 -0.000001359942 -823.961024465315 -0.000000063207 -823.961024526876 -0.000000061561 -823.961024533649 -0.000000006773 -823.961024533930 -0.000000000281 -823.961024533985 -0.000000000055 -823.961024534007 -0.000000000022 -823.961024534 18 8.212332115302e+02 -4.638576833099e+03 1.634170228603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400086. IVT= 172286 IEndB= 172286 NGot= 4160749568 MDV= 3843044683 LenX= 3843044683 LenY= 3842994066 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.78677677e-01 -1.12711807e+00 -5.35464874e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001562457 -0.009615917 0.008822584 -0.028256622 0.041061328 0.003172064 0.017613698 0.035370321 0.006660954 0.003559947 0.000814712 0.002180306 -0.011391608 -0.003485153 -0.007952447 -0.001398464 -0.018931208 0.011244440 -0.006379982 -0.004754785 -0.003141791 0.001222550 0.000394945 -0.001368361 -0.003887845 0.009320665 0.017444333 0.005599311 0.005351760 -0.001619837 -0.007017781 0.014959705 -0.017389339 -0.003501630 -0.005056603 -0.009631910 -0.004783295 -0.009902075 0.010564000 -0.010434613 -0.000118611 -0.001185962 0.001310110 0.003595913 0.006793586 -0.006848652 -0.004693681 -0.009593863 -0.012955566 0.000149469 -0.000892145 0.034844123 -0.020288170 0.002134087 0.002518302 -0.004533236 0.001142804 -0.002023808 -0.003511242 0.001852734 -0.003672675 0.003057452 -0.001589344 0.006881475 0.001369934 0.002445864 0.005412887 -0.001627108 -0.002638495 0.007401038 -0.003885009 0.000189194 0.008496171 -0.001242427 -0.000814908 -0.006268533 -0.002055516 0.001363149 -0.000871168 0.003144277 0.005847411 0.007917668 -0.001692370 0.002891913 0.008172895 0.002673384 0.000546674 -0.004630878 0.001594288 0.002586647 -0.003376892 -0.002638024 -0.005384786 -0.007000518 0.000162601 -0.000388400 0.004495404 -0.007217483 0.001684827 0.006340828 -0.006348240 -0.003430969 -0.002270668 0.005067530 -0.000432976 0.006747248 -0.016491422 -0.022112039 0.041061328 0.009756521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -823.989576678335 -823.989636823322 -0.000060144987 -823.989744180369 -0.000107357047 -823.989739238489 0.000004941880 -823.989745205550 -0.000005967061 -823.989745240378 -0.000000034828 -823.989745294917 -0.000000054540 -823.989745297036 -0.000000002118 -823.989745297213 -0.000000000177 -823.989745297253 -0.000000000040 -823.989745297273 -0.000000000020 -823.989745297 11 8.198381759349e+02 -4.584044882293e+03 1.607788709652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400086. IVT= 172286 IEndB= 172286 NGot= 4160749568 MDV= 3843044683 LenX= 3843044683 LenY= 3842994066 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822237 -18.736426 -14.079588 -10.006937 -9.950606 -9.925403 -9.921118 -9.917651 -9.915643 -9.913334 -9.908536 -9.907049 -9.905299 -9.904361 -9.904015 -9.902222 -9.899117 -9.890587 -9.888723 -1.005417 -0.941798 -0.818731 -0.787348 -0.766701 -0.714502 -0.699172 -0.696236 -0.676949 -0.648246 -0.622710 -0.617202 -0.578871 -0.549198 -0.540062 -0.523521 -0.517017 -0.493222 -0.458824 -0.437150 -0.428511 -0.419996 -0.414612 -0.403290 -0.391193 -0.389012 -0.376841 -0.375098 -0.372419 -0.366206 -0.362141 -0.360212 -0.347371 -0.342292 -0.338432 -0.331711 -0.320140 -0.318677 -0.310485 -0.305952 -0.296511 -0.293278 -0.278011 -0.250304 -0.225672 -0.220928 -0.216517 -0.205376 -0.197254 -0.068849 -0.040659 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82224 -18.73643 -14.07959 -10.00694 -9.95061 -9.92540 -9.92112 -9.91765 -9.91564 -9.91333 -9.90854 -9.90705 -9.90530 -9.90436 -9.90402 -9.90222 -9.89912 -9.89059 -9.88872 -1.00542 -0.94180 -0.81873 -0.78735 -0.76670 -0.71450 -0.69917 -0.69624 -0.67695 -0.64825 -0.62271 -0.61720 -0.57887 -0.54920 -0.54006 -0.52352 -0.51702 -0.49322 -0.45882 -0.43715 -0.42851 -0.42000 -0.41461 -0.40329 -0.39119 -0.38901 -0.37684 -0.37510 -0.37242 -0.36621 -0.36214 -0.36021 -0.34737 -0.34229 -0.33843 -0.33171 -0.32014 -0.31868 -0.31049 -0.30595 -0.29651 -0.29328 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1.17437 0.81389 0.74808 0.59163 0.91779 0.91629 0.78455 0.14677 0.24939 0.25455 1.17442 0.81388 0.75380 0.43665 0.91419 0.84978 0.80198 -0.09519 0.01213 0.07833 1.17437 0.81398 0.74975 0.56795 0.91933 0.92103 0.77909 0.07519 0.16169 0.23169 1.17439 0.81398 0.75454 0.54488 0.93059 0.92014 0.76275 0.07866 0.12839 0.24097 1.17440 0.81399 0.75266 0.55048 0.92673 0.86971 0.81302 0.07326 0.19553 0.21741 1.17418 0.81430 0.72304 0.72887 0.92861 0.88041 0.92816 0.21697 0.18057 0.22587 1.17440 0.81403 0.75242 0.54417 0.91612 0.87514 0.81873 0.07359 0.18030 0.23136 1.17419 0.81428 0.72185 0.74428 0.93543 0.89387 0.90349 0.24155 0.19403 0.20560 1.17440 0.81414 0.75323 0.53042 0.91788 0.87795 0.81290 0.01611 0.15197 0.20245 1.17442 0.81414 0.75553 0.52918 0.93823 0.86290 0.80219 0.14394 0.06270 0.15551 1.17461 0.81414 0.79761 0.24667 0.90063 0.78082 0.78232 0.08732 0.11946 0.11702 1.17419 0.81430 0.72692 0.70459 0.85598 0.94464 0.93666 0.15174 0.22314 0.21510 0.51580 0.22743 0.51632 0.24225 0.51343 0.23429 0.51671 0.23607 0.50574 0.24232 0.50686 0.25562 0.51199 0.26735 0.51649 0.25384 0.50811 0.23990 0.50889 0.26337 0.51106 0.26045 0.51612 0.25633 0.51613 0.25629 0.50354 0.24212 0.50534 0.26824 0.50567 0.24639 0.48246 0.15691 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.389836 -0.243976 -0.235073 0.350763 0.205599 0.335231 0.322787 -0.597314 0.260023 -0.394076 -0.349285 -0.387196 -0.800970 -0.380260 -0.828565 -0.251459 -0.238732 0.179412 -0.747272 0.256770 0.241426 0.252282 0.247218 0.251948 0.237527 0.220665 0.229671 0.251997 0.227737 0.228497 0.227548 0.227572 0.254339 0.226426 0.247942 0.360633 0.00000 -1.00011121e-01 -4.68197406e-01 -1.20959407e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2542 -1.1900 -3.0745 3.3065 -98.8698 -108.2269 -112.8394 -5.2959 -13.0172 -2.0674 7.7756 -1.5815 -6.1941 -5.2959 -13.0172 -2.0674 -5.6664 14.3733 -48.6434 -28.1448 -1.0928 -47.4340 6.3112 -3.3136 -16.8531 -33.8522 -6775.6698 -1140.7630 -475.6566 95.5223 -166.5985 72.3071 -141.5990 -131.1278 -119.9152 -1487.2434 -1336.4047 -274.0278 -26.8169 -30.2475 -9.2896 0 -823.9897453 6.555E-9 9.46E-6 5.7809679,-1.1758363,-4.6051316,-3.9373702,-9.6779733,-1.5370301 C01 [X(C16H17N1O2)] -0.1000111 -0.4681974 -1.2095941 @ 0.000008205 -0.000028923 -0.000008732 -0.000003602 0.000017076 0.000000771 -0.000002085 0.000010153 0.000012833 -0.000019296 -0.000037491 0.000016198 0.000017780 0.000005757 -0.000009371 0.000020380 0.000004164 -0.000006994 -0.000018638 -0.000019763 0.000003179 -0.000013115 0.000022888 -0.000006402 -0.000001523 -0.000000969 -0.000004685 0.000018771 0.000009947 -0.000005813 -0.000011317 0.000017451 -0.000003125 -0.000006083 0.000007009 0.000006157 -0.000003624 -0.000001113 0.000012368 -0.000001452 -0.000001958 0.000002842 -0.000005516 0.000010038 0.000005527 -0.000002377 0.000001606 0.000005510 -0.000006823 0.000002778 -0.000004380 0.000020347 -0.000007837 -0.000003465 -0.000003288 -0.000026180 0.000013348 0.000002622 -0.000003357 0.000003805 -0.000004190 0.000001869 -0.000002616 -0.000000234 -0.000004872 -0.000000569 -0.000002691 -0.000001197 0.000000722 -0.000002584 -0.000005352 0.000002245 0.000002279 -0.000002149 -0.000003477 -0.000004156 0.000000612 0.000002862 0.000003671 0.000006828 -0.000000692 0.000007445 0.000004720 -0.000002046 0.000010626 0.000001341 -0.000004236 0.000001056 0.000000368 -0.000003585 -0.000000113 -0.000000480 0.000002131 -0.000000389 0.000002978 0.000001598 -0.000002993 0.000000354 -0.000011063 0.000001907 0.000008889 -0.000006008 -0.000000705 0.000001146 -0.000003585 0.000001705 0.000003672 -0.000001254 238.17669999999987 AuxInfo=1/0/N:15,13,19,17,16,14,12,10,11,8,9,6,18,4,5,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OO1NC3C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s3s6;s4s6;s5;s4;s7s10;s5;s6;s9;s9;s12;s14s16;s2s3;s18;s8;s10;s11;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000051172 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:15,13,19,17,16,14,12,10,11,8,9,6,18,4,5,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OO1NC3C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s3s6;s4s6;s5;s4;s7s10;s5;s6;s9;s9;s12;s14s16;s2s3;s18;s8;s10;s11;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26241.inp" -scrdir="/scratch/" chk=000051172-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051172 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000171 0.000035 0.138684 0.028783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.325731e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1332.4282471393 224 524 224 68 68 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:15,13,19,17,16,14,12,10,11,8,9,6,18,4,5,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OO1NC3C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s3s6;s4s6;s5;s4;s7s10;s5;s6;s9;s9;s12;s14s16;s2s3;s18;s8;s10;s11;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.614898 0.000000 1.467968 2.314863 0.000000 5.106057 5.142207 4.282082 0.000000 6.551988 6.534099 5.777753 1.496391 0.000000 3.046883 3.936190 2.491514 2.489539 3.845434 0.000000 2.463082 2.896482 1.438888 2.843778 4.339396 1.425379 0.000000 4.368535 4.930302 3.759669 1.421705 2.526606 1.414370 2.428287 0.000000 7.646554 7.028899 6.692117 2.573315 1.432197 4.960969 5.283172 3.721490 0.000000 4.761541 4.372233 3.747652 1.420605 2.551711 2.855279 2.448337 2.436668 3.194054 0.000000 3.571664 3.200320 2.450638 2.454616 3.837144 2.468535 1.414485 2.802838 4.556440 1.406729 0.000000 7.056737 7.627148 6.540517 2.503992 1.423630 4.404481 5.136460 3.044630 2.460466 3.678118 4.843425 0.000000 3.002934 4.477553 2.957953 3.872539 5.071860 1.515250 2.566719 2.548924 6.219564 4.369701 3.864281 5.398788 0.000000 8.952657 8.444269 8.065332 3.848198 2.450064 6.213408 6.641946 4.884862 1.419482 4.548840 5.934091 2.798216 7.383326 0.000000 7.704224 6.375132 6.535609 3.074488 2.595944 5.215088 5.246863 4.243752 1.521886 3.165074 4.360638 3.880885 6.529494 2.529312 0.000000 8.460148 8.945731 7.943165 3.817706 2.474342 5.789948 6.531528 4.408193 2.859052 4.907314 6.160586 1.409351 6.718620 2.439193 4.379198 0.000000 9.321940 9.309321 8.622025 4.345592 2.850778 6.574952 7.184288 5.177572 2.476212 5.261964 6.624079 2.436411 7.613602 1.411366 3.847187 1.412969 0.000000 2.448783 1.264634 1.404942 5.235021 6.712056 3.598021 2.538719 4.817416 7.432533 4.546590 3.214701 7.634368 3.931110 8.843362 7.007583 9.013200 9.555128 0.000000 2.739245 2.462994 2.480679 6.663601 8.154592 4.811510 3.863188 6.135918 8.932097 5.987325 4.614255 8.994835 4.804926 10.338201 8.526745 10.391477 11.004573 1.521705 0.000000 5.091092 5.829766 4.648419 2.172808 2.716806 2.163928 3.421104 1.096564 3.917640 3.427969 3.899141 2.834151 2.736185 4.860301 4.664402 4.061845 4.938049 5.699283 6.950511 0.000000 5.659278 4.981312 4.616399 2.183113 2.778168 3.949402 3.435914 3.434300 3.015669 1.094248 2.166824 3.955908 5.463927 4.273920 2.803799 4.985929 5.114994 5.282482 6.704536 4.339424 0.000000 3.800894 2.986485 2.648205 3.448927 4.725516 3.451591 2.168538 3.897081 5.276232 2.177057 1.094348 5.776066 4.733154 6.638181 4.875862 7.041960 7.414654 3.076250 4.360681 4.993336 2.502377 0.000000 6.489068 7.565401 6.185247 2.677159 2.173588 4.017118 4.863575 2.797547 3.448398 3.862775 4.800039 1.096222 4.848374 3.894328 4.764300 2.171507 3.429651 7.394533 8.655618 2.496444 4.335646 5.772625 0.000000 2.572361 4.964600 3.065817 4.498273 5.697475 2.176925 2.962946 3.230647 6.949214 4.907079 4.288273 5.863807 1.104266 8.083649 7.353578 7.185077 8.201997 4.165333 4.784140 3.416541 5.981299 5.065670 5.151392 0.000000 2.981032 3.925692 2.807780 4.549813 5.813989 2.170964 2.813965 3.333783 6.826081 4.860392 4.161199 6.303888 1.105640 8.049989 6.920946 7.620628 8.411515 3.417444 4.168869 3.596937 5.933141 4.887005 5.850205 1.767596 0.000000 4.080514 5.376302 4.034117 4.063911 5.013171 2.169154 3.469617 2.648600 6.153208 4.863072 4.629631 5.165083 1.102739 7.184489 6.605349 6.374184 7.297143 4.953913 5.840225 2.377410 5.938156 5.589582 4.608765 1.794028 1.791510 0.000000 9.815332 8.984559 8.835557 4.736451 3.440510 7.097896 7.439723 5.815973 2.169567 5.274030 6.643737 3.895162 8.286283 1.097066 2.697626 3.431322 2.171798 9.502259 11.015527 5.826464 4.861630 7.253103 4.991322 9.039092 8.877781 8.097364 0.000000 6.954846 5.405501 5.718963 2.755842 2.784031 4.500158 4.497593 3.716067 2.190156 2.775417 3.743628 4.167409 5.762407 3.405147 1.102885 4.918164 4.612792 6.091066 7.609728 4.225484 2.705292 4.292133 4.886966 6.648695 6.032349 5.892921 3.686333 0.000000 7.788977 6.377335 6.596923 3.457634 3.136904 5.610737 5.383061 4.768147 2.188761 3.120972 4.267613 4.409302 7.028476 3.086018 1.107135 4.917314 4.377237 7.021914 8.512937 5.353726 2.410347 4.563854 5.246998 7.770652 7.410352 7.246999 3.154533 1.777075 0.000000 8.692713 7.130278 7.487072 4.083686 3.451594 6.136812 6.229740 5.145797 2.169890 4.250846 5.393707 4.593131 7.365984 2.647946 1.104160 4.839442 4.038678 7.863633 9.379734 5.435639 3.876709 5.872996 5.556716 8.250943 7.699573 7.352011 2.397259 1.788561 1.777506 0.000000 8.987647 9.796976 8.620630 4.680194 3.462719 6.417248 7.248699 5.083203 3.954579 5.802623 6.984656 2.176313 7.200188 3.437067 5.474699 1.095562 2.183644 9.767301 11.088782 4.606111 5.931354 7.884141 2.501146 7.557268 8.166720 6.777408 4.342422 5.994948 5.994802 5.911465 0.000000 10.400430 10.384893 9.716871 5.441355 3.946516 7.649674 8.279376 6.245701 3.463074 6.335026 7.706662 3.434233 8.645299 2.178085 4.707265 2.183156 1.095792 10.648380 12.099975 5.940342 6.126837 8.474472 4.341297 9.222540 9.451219 8.273285 2.499916 5.544269 5.195005 4.716210 2.524287 0.000000 2.626365 3.187877 2.784845 6.955004 8.440246 4.820730 4.153719 6.214590 9.317901 6.480069 5.159141 9.164397 4.468945 10.699255 9.031100 10.566601 11.272023 2.177936 1.103268 6.898593 7.308675 5.100527 8.732542 4.336792 3.747928 5.447180 11.431534 8.092876 9.127680 9.879429 11.195201 12.363580 0.000000 2.740219 3.187827 2.789661 6.987632 8.475040 5.247703 4.187954 6.547522 9.298539 6.208615 4.803930 9.260209 5.338276 10.692612 8.950408 10.658418 11.314918 2.182952 1.104574 7.411127 6.852842 4.412504 8.871665 5.141945 4.872238 6.419411 11.395463 8.113349 8.832438 9.864067 11.320738 12.407918 1.774860 0.000000 3.827338 2.566424 3.384243 7.358788 8.826298 5.633423 4.661914 6.906169 9.478323 6.615590 5.270316 9.765319 5.651700 10.895338 8.916091 11.142873 11.660158 2.133952 1.100057 7.726647 7.254313 4.908508 9.507906 5.745045 4.903440 6.636991 11.495032 7.959965 8.876899 9.694545 11.894898 12.750427 1.804090 1.799616 0.000000 0.998790 4.115949 1.972961 5.200916 6.601837 3.487408 2.756637 4.649759 7.713371 4.730474 3.566676 7.055200 3.698864 8.990018 7.824118 8.437963 9.320056 2.991261 3.246376 5.431713 5.521474 3.664457 6.464013 3.179408 3.867140 4.741726 9.865044 7.176125 7.796218 8.862673 8.936456 10.386066 3.322515 2.918215 4.320985 0.000000 C16H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:15,13,19,17,16,14,12,10,11,8,9,6,18,4,5,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:36OO1NC3C3C3C3C3C3C3C3C3CC3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s3s6;s4s6;s5;s4;s7s10;s5;s6;s9;s9;s12;s14s16;s2s3;s18;s8;s10;s11;s12;s13;s13;s13;s14;s15;s15;s15;s16;s17;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9817496 0.1712555 0.1545773 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= 11026 NPrTT= 56395 LenC2= 9618 LenP2D= 30999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.04D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -823.591863499685 -823.168509819944 0.423353679741 -823.731053503025 -0.562543683081 -823.912790689913 -0.181737186887 -823.972212513480 -0.059421823567 -823.988071380931 -0.015858867451 -823.989286923632 -0.001215542700 -823.989479103838 -0.000192180206 -823.989507198093 -0.000028094255 -823.989509721333 -0.000002523240 -823.989745158029 -0.000235436696 -823.989744372413 0.000000785616 -823.989745485167 -0.000001112754 -823.989745501879 -0.000000016712 -823.989745560879 -0.000000059000 -823.989745563665 -0.000000002787 -823.989745563865 -0.000000000200 -823.989745563904 -0.000000000039 -823.989745564 18 8.198381956993e+02 -4.584044988993e+03 1.607788800591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400458. IVT= 172658 IEndB= 172658 NGot= 4160749568 MDV= 3843044311 LenX= 3843044311 LenY= 3842993694 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238467. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 5.74D+02 1.56D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.18D+02 2.35D+00. 108 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 4.23D-01 6.08D-02. 108 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.39D-04 8.14D-04. 73 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.92D-08 1.27D-05. 8 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.88D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.08D-15 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 516 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.294 1.023 181.939 -1.151 0.951 113.908 482.005 -4.140 384.109 -7.534 5.848 203.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1914.700S 2017-05-16T04:56:20.000+02:00 -18.82224 -18.73642 -14.07959 -10.00693 -9.95060 -9.92540 -9.92111 -9.91765 -9.91565 -9.91333 -9.90853 -9.90704 -9.90530 -9.90437 -9.90402 -9.90223 -9.89911 -9.89059 -9.88873 -1.00542 -0.94179 -0.81873 -0.78735 -0.76670 -0.71450 -0.69917 -0.69624 -0.67695 -0.64824 -0.62271 -0.61720 -0.57887 -0.54920 -0.54006 -0.52352 -0.51702 -0.49322 -0.45883 -0.43715 -0.42851 -0.42000 -0.41461 -0.40329 -0.39119 -0.38901 -0.37684 -0.37510 -0.37242 -0.36621 -0.36214 -0.36021 -0.34737 -0.34229 -0.33843 -0.33171 -0.32014 -0.31867 -0.31048 -0.30595 -0.29651 -0.29328 -0.27801 -0.25030 -0.22567 -0.22093 -0.21652 -0.20537 -0.19725 -0.06885 -0.04066 -0.03498 -0.03114 -0.01935 0.00371 0.04326 0.07917 0.09132 0.09679 0.09990 0.10480 0.10930 0.11118 0.12884 0.13652 0.13927 0.14060 0.14467 0.14676 0.15887 0.15934 0.16852 0.17437 0.17514 0.17778 0.18258 0.18714 0.20106 0.20534 0.21838 0.22123 0.22538 0.23472 0.24308 0.25218 0.25525 0.26082 0.26360 0.27330 0.27852 0.28646 0.28864 0.29526 0.29984 0.30115 0.31524 0.32627 0.33163 0.33922 0.34640 0.35307 0.35697 0.36528 0.37571 0.37792 0.38425 0.38575 0.39154 0.39569 0.40401 0.40752 0.41159 0.41750 0.42243 0.42779 0.43049 0.44178 0.45573 0.46442 0.47710 0.48648 0.49257 0.50161 0.50991 0.53316 0.54528 0.55041 0.55778 0.57534 0.59372 0.60782 0.61330 0.62773 0.62792 0.63424 0.64055 0.64509 0.65465 0.66181 0.68605 0.72026 0.73625 0.75461 0.77200 0.79078 0.79618 0.81757 0.82268 0.84132 0.84959 0.86578 0.87259 0.88673 0.91059 0.93447 0.95174 0.95607 0.97564 0.98678 0.98855 1.00506 1.01886 1.03985 1.05586 1.07994 1.08570 1.10048 1.10946 1.11370 1.13194 1.13665 1.16460 1.18347 1.19777 1.20749 1.23614 1.26286 1.29130 1.30196 1.31854 1.37969 1.45297 1.47479 1.49064 1.60953 1.68870 22.28446 22.41008 22.43490 22.53892 22.57652 22.58045 22.61463 22.62527 22.63730 22.63978 22.66587 22.68747 22.70853 22.72369 22.78901 22.80157 31.48864 41.43713 41.55173 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.389840 -0.244020 -0.235168 0.351046 0.205593 0.335032 0.323088 -0.597519 0.259942 -0.394147 -0.349379 -0.387033 -0.800916 -0.380307 -0.828534 -0.251507 -0.238733 0.179493 -0.747242 0.256821 0.241393 0.252290 0.247190 0.251945 0.237518 0.220653 0.229686 0.251976 0.227724 0.228485 0.227569 0.227581 0.254332 0.226416 0.247933 0.360636 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N C C C C C C C C C C C C C C C C -0.029204 -0.244020 -0.235168 0.351046 0.205593 0.335032 0.323088 -0.340697 0.259942 -0.152754 -0.097089 -0.139844 -0.090799 -0.150621 -0.120347 -0.023938 -0.011152 0.179493 -0.018561 0.00000 -9.58318101e-02 -8.53152888e-01 -9.77202117e-01 2.98293867e+02 1.02323427e+00 1.81939362e+02 -1.15074637e+00 9.51072760e-01 1.13908084e+02 -9.0664 -3.0370 -0.0007 -0.0002 0.0005 3.7949 14.6717 36.5409 46.7391 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6355 36.5378 46.7304 61.0838 77.0725 86.3867 115.5007 116.3602 157.8164 167.7592 183.0860 186.5671 208.7896 253.0959 271.2625 292.4684 311.4771 330.3272 361.3737 399.6036 423.1903 438.7288 451.6488 468.6851 524.4030 541.9344 547.8966 552.1971 570.1572 582.6522 617.6081 648.6354 702.7276 728.5940 738.1432 766.7890 782.2454 832.1165 854.0224 872.2498 897.2994 910.7607 949.2059 955.9445 983.2258 986.0272 987.1314 994.4922 999.2128 1030.3505 1037.6340 1042.9853 1048.4559 1057.5077 1119.1520 1126.1230 1174.8621 1185.8167 1206.8945 1215.1024 1264.7027 1276.9403 1289.1615 1305.8534 1349.4001 1360.1773 1369.7028 1380.0426 1399.2568 1401.6881 1404.7579 1429.5128 1446.0577 1456.0288 1456.6380 1470.1641 1474.3100 1475.0963 1480.7310 1501.5358 1568.2587 1581.6149 1601.3259 1609.6773 1614.8768 2978.0364 2988.3551 3002.4676 3057.3848 3068.8590 3090.4398 3092.7910 3095.3130 3116.9737 3124.6457 3128.0199 3135.2944 3140.5963 3146.4003 3160.6787 3168.5584 3443.2058 4.5353 4.9055 3.0440 2.5794 1.6609 3.0727 1.3771 2.3985 4.0094 1.0468 3.8625 3.6670 4.1622 4.2802 3.4640 4.3220 1.4131 2.2418 3.4880 4.7740 3.7230 3.6167 2.9566 3.0933 4.9300 4.0041 4.0807 4.9574 3.8858 5.7841 3.4505 5.7895 5.7872 3.4860 2.2514 1.5617 4.6924 1.4845 3.9012 1.3584 1.4178 4.4138 1.3818 1.4019 3.8520 1.5461 1.3552 2.0474 1.8029 1.6671 2.4726 1.5480 1.5563 2.1307 1.6779 1.8820 1.0641 1.9102 2.3017 2.3256 1.6088 1.4377 1.4814 2.2556 4.7072 4.2699 6.0819 1.2553 2.5257 1.2406 1.3886 2.1326 1.0929 1.0583 1.0641 1.1587 1.4325 1.2523 1.4614 2.5790 6.9460 6.6296 7.7702 6.1858 6.6501 1.0397 1.0369 1.0369 1.0942 1.0962 1.0967 1.0994 1.1004 1.0862 1.0893 1.0901 1.1011 1.0939 1.0877 1.1009 1.0972 1.0686 0.0006 0.0039 0.0039 0.0057 0.0058 0.0135 0.0108 0.0191 0.0588 0.0174 0.0763 0.0752 0.1069 0.1615 0.1502 0.2178 0.0808 0.1441 0.2684 0.4491 0.3928 0.4102 0.3553 0.4003 0.7988 0.6929 0.7217 0.8906 0.7443 1.1569 0.7755 1.4351 1.6838 1.0903 0.7228 0.5410 1.6917 0.6056 1.6764 0.6089 0.6726 2.1571 0.7335 0.7548 2.1940 0.8857 0.7781 1.1931 1.0606 1.0428 1.5686 0.9921 1.0080 1.4039 1.2382 1.4061 0.8654 1.5826 1.9753 2.0231 1.5161 1.3812 1.4506 2.2662 5.0501 4.6543 6.7227 1.4086 2.9136 1.4361 1.6145 2.5677 1.3465 1.3220 1.3302 1.4755 1.8346 1.6055 1.8879 3.4259 10.0651 9.7711 11.7393 9.4432 10.2178 5.4328 5.4556 5.5073 6.0263 6.0824 6.1715 6.1960 6.2116 6.2177 6.2664 6.2841 6.3771 6.3571 6.3443 6.4800 6.4905 7.4640 1.4732 2.2558 0.2849 2.1651 0.6536 2.7145 0.1590 4.6212 2.2930 0.9131 4.8241 2.1823 3.6355 7.5471 5.0168 8.8191 60.1378 81.0364 4.9322 8.7857 7.6789 7.9240 3.9663 4.7919 1.8162 6.8548 5.4656 11.3792 10.7406 3.9715 4.3974 9.3651 1.0558 2.2117 16.0771 74.5696 1.6372 22.7519 4.7845 1.3480 11.7339 37.5757 0.4543 0.5225 20.3819 2.7228 0.2313 15.1415 4.8596 7.9757 3.0387 7.8852 11.8091 3.6380 9.2209 2.7165 0.9788 2.7736 18.0999 30.8762 7.3700 0.8179 44.2478 4.6801 74.5895 106.0692 68.3116 66.5291 8.3049 20.4472 7.4192 3.2729 23.0081 12.4003 15.3936 16.9923 12.4079 18.1267 75.5129 15.0551 5.8024 2.1836 122.2127 8.2815 24.8545 24.0110 21.6772 7.3509 22.6107 13.1755 12.4672 16.6587 15.3572 10.5832 12.0627 3.8583 10.2731 33.3462 7.3392 35.6841 7.7807 4.3023 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.06 -0.19 -0.01 -0.15 0.25 0.00 0.04 -0.10 0.00 0.01 -0.03 0.00 0.00 0.00 0.02 0.06 -0.01 -0.01 0.03 -0.07 0.02 0.05 0.01 0.00 0.01 -0.04 -0.02 -0.02 -0.09 -0.02 -0.01 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