Gaussian 09 GINC-KIMIK2119 CBGUSER 000010814 EM64L-G09RevD.01 16-Apr-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 312.1443999999998 0 1 AuxInfo=1/0/N:12,16,18,19,13,14,10,15,21,20,11,22,23,17,3,5,4,2,6,8,9,7,1/E:(3,4)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:33OOOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s2s10;s10;s12;s1;s3s11;s13s15;s1s7s10;s14;s14;s4s19;s5s18;s6s20s21;s8s9s13;s12;s16;s18;s19;s2;s3;s4;s5;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11550.inp" -scrdir="/scratch/" chk=000010814.chk nprocshared=8 mem=21GB #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 000010814 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 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 16 18 18 19 19 20 21 14 17 11 28 15 29 20 30 21 31 22 32 17 23 33 23 11 12 17 15 13 24 16 23 18 19 16 25 21 26 20 27 22 22 1.3974 1.3925 1.364 0.9701 1.3624 0.9731 1.3622 0.973 1.3623 0.9726 1.3635 0.973 1.2379 1.3613 0.9809 1.2354 1.395 1.3949 1.4565 1.3949 1.3948 1.0866 1.3949 1.4543 1.3768 1.3771 1.395 1.0873 1.3949 1.0861 1.3949 1.0859 1.3949 1.395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 11 15 20 21 22 23 11 11 12 2 2 10 10 10 13 12 12 16 1 1 18 3 3 11 13 13 15 1 1 7 14 14 21 14 14 20 4 4 19 5 5 18 6 6 20 8 8 9 1 2 3 4 5 6 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 28 29 30 31 32 33 12 17 17 10 15 15 13 24 24 16 23 23 18 19 19 11 16 16 15 25 25 7 10 10 21 26 26 20 27 27 19 22 22 18 22 22 20 21 21 9 13 13 114.0762 110.8628 108.3159 108.3194 109.0084 108.3871 111.8486 120.0038 120.9168 119.0795 120.3218 119.682 119.9962 119.9964 119.4591 120.5346 120.0085 120.0081 119.9834 118.6896 118.6872 122.6232 120.6061 119.3954 119.9985 119.9967 120.7745 119.2288 124.7389 110.9573 124.3023 118.6957 120.5399 120.7644 118.6918 120.9249 120.3833 119.4124 120.5934 119.9943 119.4138 120.5884 119.9978 120.0011 120.0016 119.9972 122.0915 112.4846 125.4239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 28 28 29 29 30 30 31 31 32 32 33 33 12 12 17 17 11 11 17 17 11 11 12 12 2 2 10 10 10 10 24 24 12 12 23 23 12 12 16 16 1 1 19 19 1 1 18 18 3 3 11 11 14 14 26 26 14 14 27 27 4 4 19 19 5 5 18 18 1 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 14 14 17 17 11 11 15 15 20 20 21 21 22 22 23 23 11 11 11 11 12 12 12 12 17 17 17 17 15 15 15 15 13 13 13 13 16 16 16 16 23 23 23 23 18 18 18 18 19 19 19 19 16 16 16 16 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 18 19 7 10 10 15 11 16 19 22 18 22 20 21 9 13 2 15 2 15 13 24 13 24 1 7 1 7 3 16 3 16 16 23 16 23 15 25 15 25 8 9 8 9 21 26 21 26 20 27 20 27 13 25 13 25 5 22 5 22 4 22 4 22 6 21 6 21 6 20 6 20 90.0056 -89.9999 0.4282 -179.9997 -4.4091 175.6092 -0.0128 -179.9898 179.9904 -0.0048 -0.0328 179.9942 179.9982 -0.0037 -0.0211 -179.9729 -179.9635 0.0181 -0.0006 179.981 -0.0192 178.8425 -179.9827 -1.121 150.4585 -29.9672 -29.5783 149.996 -0.0092 179.9677 -179.9909 -0.0141 0.0161 179.975 -178.8332 1.1257 -0.012 179.9891 -179.9709 0.0302 -0.0505 179.9997 179.9084 -0.0415 179.9999 0.04 0.0056 -179.9543 -179.9914 -0.0456 0.0028 179.9486 179.9881 -0.013 0.011 -179.9901 -179.9841 -0.011 -0.0243 179.9488 179.9987 -0.006 0.0527 -179.9521 -0.0061 179.9959 179.9987 0.0007 -0.0173 179.9808 -179.9901 0.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 198 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 33 33 33 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= 12561 NPrTT= 66216 LenC2= 10115 LenP2D= 32276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.69D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00415 0.01127 0.01337 0.01837 0.01875 0.01930 0.02087 0.02107 0.02141 0.02156 0.02157 0.02158 0.02160 0.02163 0.02165 0.02169 0.02175 0.02191 0.02193 0.02203 0.02209 0.02232 0.02241 0.02282 0.02361 0.02890 0.05525 0.06101 0.07620 0.15493 0.15678 0.15797 0.15942 0.16004 0.16028 0.16043 0.16150 0.16453 0.17030 0.20710 0.22129 0.22883 0.23542 0.23659 0.24284 0.24438 0.24742 0.24931 0.25001 0.25013 0.25034 0.25163 0.25166 0.25689 0.26732 0.29932 0.32266 0.34887 0.35136 0.35244 0.35313 0.36546 0.37512 0.38126 0.41668 0.42553 0.42865 0.43186 0.45284 0.45815 0.46199 0.46452 0.46587 0.47045 0.47846 0.48381 0.49317 0.50439 0.51342 0.52314 0.52420 0.52501 0.52728 0.52752 0.52767 0.52873 0.53244 0.58060 0.60387 0.79726 0.83076 0.88381 RFO step: Lambda=-2.94827223D-08. 1 2 0.00088892 0.00000061 0.00000020 0.00000006 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 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 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 2.70712 2.60201 2.61350 1.93836 2.62967 1.88044 2.63340 1.87761 2.66627 1.86499 2.65265 1.87333 2.42117 2.65533 1.87911 2.37159 2.70034 2.68231 2.77998 2.69470 2.66284 2.06176 2.69501 2.80555 2.67543 2.66401 2.64295 2.06673 2.66444 2.06148 2.65966 2.06252 2.67357 2.66178 2.20270 1.87666 1.89954 1.90652 1.95538 1.91376 1.89585 2.08257 2.04364 2.15698 2.16565 2.01698 2.10056 2.09050 2.09362 2.09907 2.10845 2.12411 2.05063 2.17583 1.96426 2.14310 2.08161 2.10969 2.09189 2.09241 2.09135 2.09942 2.16411 1.98012 2.13896 2.04155 2.10983 2.13181 2.07178 2.11024 2.10117 2.09260 2.09568 2.09491 2.17390 1.98556 2.12373 2.04455 2.14732 2.09131 2.12185 1.96521 2.19613 -0.01526 3.12869 -0.00115 3.14026 0.00098 -3.14040 0.00177 -3.13970 -3.13919 0.00201 -0.00284 3.13950 -3.13990 0.00089 -0.00039 3.14103 -3.14146 -0.00009 -0.00058 3.14079 0.00022 3.14150 -3.14061 0.00067 3.13958 -0.00218 -0.00276 3.13867 -0.00009 3.14138 -3.14147 0.00000 -0.00026 3.14146 -3.14153 0.00018 0.00016 -3.14123 -3.14155 0.00025 -0.00007 3.14134 -3.14154 -0.00014 -3.13931 0.00379 -0.00030 -3.14039 3.13991 -0.00193 0.00062 -3.14123 3.14144 -0.00036 -0.00003 3.14136 -3.14089 -0.00009 -0.00082 3.13998 3.14065 -0.00054 -0.00069 3.14130 -0.00021 -3.14102 3.14099 0.00018 0.00026 3.14102 -3.14062 0.00015 -0.00006 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00007 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 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 0.00001 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 0.00000 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 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0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00042 0.00042 -0.00024 -0.00015 0.00013 0.00013 0.00000 -0.00002 -0.00007 0.00004 0.00014 0.00009 0.00001 0.00006 -0.00003 0.00001 0.00003 0.00002 0.00004 0.00003 -0.00003 0.00003 -0.00005 0.00002 0.00001 0.00009 0.00002 0.00011 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00003 -0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00002 -0.00006 -0.00002 -0.00001 -0.00018 -0.00002 -0.00019 0.00004 0.00008 0.00005 0.00008 0.00002 0.00002 -0.00001 -0.00001 -0.00009 -0.00003 0.00009 0.00014 0.00008 -0.00003 0.00004 -0.00006 -0.00008 -0.00012 0.00003 -0.00002 0.00005 0.00010 0.00000 0.00005 -0.00019 -0.00018 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00005 -0.00001 -0.00003 0.00002 0.00012 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00009 0.00000 0.00000 0.00002 0.00000 -0.00006 0.00001 0.00008 -0.00005 0.00021 -0.00001 -0.00004 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00007 -0.00007 -0.00002 -0.00003 0.00005 0.00003 -0.00010 0.00007 0.00005 -0.00004 -0.00001 -0.00003 -0.00001 0.00005 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00166 0.00147 -0.00074 -0.00064 0.00003 0.00002 -0.00008 -0.00008 0.00004 0.00010 0.00087 0.00072 -0.00003 -0.00009 -0.00004 0.00006 0.00004 0.00004 0.00011 0.00012 -0.00005 -0.00003 -0.00013 -0.00011 -0.00019 -0.00009 -0.00012 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00004 0.00007 -0.00002 0.00009 -0.00019 -0.00032 0.00001 -0.00012 0.00016 0.00010 -0.00002 -0.00008 -0.00004 -0.00002 -0.00004 -0.00002 -0.00013 0.00003 0.00000 0.00016 0.00005 0.00000 0.00011 0.00005 -0.00007 -0.00001 -0.00002 0.00004 0.00015 0.00009 0.00001 -0.00005 2.70694 2.60183 2.61349 1.93834 2.62967 1.88044 2.63338 1.87760 2.66631 1.86499 2.65261 1.87334 2.42130 2.65532 1.87911 2.37161 2.70032 2.68232 2.77997 2.69471 2.66284 2.06177 2.69502 2.80555 2.67542 2.66410 2.64295 2.06674 2.66446 2.06148 2.65960 2.06253 2.67365 2.66173 2.20290 1.87665 1.89950 1.90655 1.95536 1.91380 1.89584 2.08257 2.04366 2.15696 2.16566 2.01697 2.10055 2.09050 2.09363 2.09906 2.10845 2.12411 2.05063 2.17583 1.96428 2.14307 2.08160 2.10969 2.09190 2.09241 2.09135 2.09943 2.16411 1.98019 2.13889 2.04153 2.10980 2.13186 2.07181 2.11014 2.10124 2.09265 2.09564 2.09490 2.17386 1.98554 2.12378 2.04455 2.14734 2.09129 2.12186 1.96521 2.19612 -0.01360 3.13016 -0.00190 3.13963 0.00100 -3.14038 0.00169 -3.13978 -3.13915 0.00210 -0.00196 3.14022 -3.13993 0.00080 -0.00043 3.14109 -3.14142 -0.00005 -0.00047 3.14090 0.00017 3.14147 -3.14073 0.00056 3.13939 -0.00227 -0.00288 3.13865 -0.00008 3.14139 -3.14147 0.00000 -0.00025 3.14148 -3.14154 0.00019 0.00019 -3.14121 -3.14153 0.00025 -0.00010 3.14141 -3.14156 -0.00005 -3.13950 0.00346 -0.00029 -3.14051 3.14007 -0.00183 0.00060 -3.14131 3.14140 -0.00038 -0.00007 3.14134 -3.14102 -0.00006 -0.00082 3.14014 3.14070 -0.00055 -0.00058 3.14135 -0.00028 -3.14103 3.14097 0.00022 0.00041 3.14111 -3.14061 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000011 0.004660 0.000889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.145252e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 16 18 18 19 19 20 21 14 17 11 28 15 29 20 30 21 31 22 32 17 23 33 23 11 12 17 15 13 24 16 23 18 19 16 25 21 26 20 27 22 22 1.4325 1.3769 1.383 1.0257 1.3916 0.9951 1.3935 0.9936 1.4109 0.9869 1.4037 0.9913 1.2812 1.4051 0.9944 1.255 1.429 1.4194 1.4711 1.426 1.4091 1.091 1.4261 1.4846 1.4158 1.4097 1.3986 1.0937 1.41 1.0909 1.4074 1.0914 1.4148 1.4086 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 11 15 20 21 22 23 11 11 12 2 2 10 10 10 13 12 12 16 1 1 18 3 3 11 13 13 15 1 1 7 14 14 21 14 14 20 4 4 19 5 5 18 6 6 20 8 8 9 1 2 3 4 5 6 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 28 29 30 31 32 33 12 17 17 10 15 15 13 24 24 16 23 23 18 19 19 11 16 16 15 25 25 7 10 10 21 26 26 20 27 27 19 22 22 18 22 22 20 21 21 9 13 13 126.2051 107.5245 108.8355 109.2353 112.0353 109.6506 108.6241 119.3222 117.0921 123.5857 124.0825 115.5644 120.3532 119.7767 119.9554 120.2679 120.8052 121.7026 117.4923 124.6656 112.5437 122.7906 119.2675 120.8762 119.8563 119.8865 119.8254 120.2882 123.9941 113.4522 122.5537 116.9719 120.8843 122.1437 118.704 120.9077 120.3883 119.897 120.0735 120.0295 124.555 113.7641 121.6808 117.1443 123.0324 119.8232 121.5729 112.5981 125.829 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 28 28 29 29 30 30 31 31 32 32 33 33 12 12 17 17 11 11 17 17 11 11 12 12 2 2 10 10 10 10 24 24 12 12 23 23 12 12 16 16 1 1 19 19 1 1 18 18 3 3 11 11 14 14 26 26 14 14 27 27 4 4 19 19 5 5 18 1 1 1 1 2 2 3 3 4 4 5 5 6 6 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 14 14 17 17 11 11 15 15 20 20 21 21 22 22 23 23 11 11 11 11 12 12 12 12 17 17 17 17 15 15 15 15 13 13 13 13 16 16 16 16 23 23 23 23 18 18 18 18 19 19 19 19 16 16 16 16 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 18 19 7 10 10 15 11 16 19 22 18 22 20 21 9 13 2 15 2 15 13 24 13 24 1 7 1 7 3 16 3 16 16 23 16 23 15 25 15 25 8 9 8 9 21 26 21 26 20 27 20 27 13 25 13 25 5 22 5 22 4 22 4 22 6 21 6 21 6 20 6 -0.8741 179.2606 -0.0662 179.9239 0.0559 -179.9318 0.1014 -179.8915 -179.8624 0.1149 -0.1625 179.8798 -179.903 0.0507 -0.0222 179.9677 -179.9925 -0.0054 -0.0332 179.9539 0.0128 179.9946 -179.9436 0.0382 179.8848 -0.125 -0.1579 179.8323 -0.0051 179.9879 -179.9932 -0.0003 -0.0148 179.9921 -179.9966 0.0104 0.0092 -179.9791 -179.9975 0.0143 -0.0038 179.9855 -179.9971 -0.0077 -179.8693 0.2169 -0.0173 -179.9311 179.9037 -0.1108 0.0355 -179.9791 179.9913 -0.0205 -0.0015 179.9866 -179.9595 -0.005 -0.0469 179.9076 179.9462 -0.0312 -0.0394 179.9833 -0.0119 -179.9672 179.9654 0.0102 0.0149 179.9674 -179.9441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1443999999998 AuxInfo=1/0/N:12,16,18,19,13,14,10,15,21,20,11,22,23,17,3,5,4,2,6,8,9,7,1/E:(3,4)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:33OOOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s2s10;s10;s12;s1;s3s11;s13s15;s1s7s10;s14;s14;s4s19;s5s18;s6s20s21;s8s9s13;s12;s16;s18;s19;s2;s3;s4;s5;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.109597 0.000000 5.938368 2.763989 0.000000 4.767501 7.960796 10.214702 0.000000 4.767285 7.216228 9.659856 4.789580 0.000000 5.514370 8.456866 10.967954 2.770032 2.770002 0.000000 2.331589 2.726691 5.209753 5.246804 5.253703 5.919689 0.000000 4.639367 6.258149 5.980942 8.184029 9.160405 9.677857 6.074417 0.000000 6.185616 6.402419 5.122715 10.166382 10.764962 11.563875 7.121428 2.272942 0.000000 2.347603 2.393290 3.664558 6.701835 6.701710 7.630524 2.384521 4.067665 4.803558 0.000000 3.600952 1.364040 2.395153 7.846298 7.477358 8.613891 2.932443 4.928070 5.061108 1.394973 0.000000 2.711018 3.663975 4.152147 6.998272 7.398464 8.178737 3.565302 2.672963 3.623407 1.394860 2.416112 0.000000 4.079447 4.153766 3.655017 8.347818 8.692278 9.567147 4.759149 2.341474 2.392475 2.415855 2.789740 1.394780 0.000000 1.397434 4.997896 7.145546 3.627752 3.627504 4.116936 2.680561 5.835400 7.529978 3.621651 4.767649 4.084783 5.465048 0.000000 4.718047 2.385515 1.362352 9.070614 8.759641 9.941814 4.305640 4.756384 4.267193 2.416045 1.394888 2.789846 2.416024 5.992738 0.000000 4.908954 3.658942 2.380656 9.291767 9.303501 10.368515 5.056096 3.636060 2.874523 2.789745 2.416065 2.416007 1.394865 6.283432 1.394965 0.000000 1.392536 2.832848 4.876034 5.417787 5.417670 6.214004 1.237940 4.929456 6.071967 1.456452 2.480918 2.457974 3.740949 2.340878 3.756185 4.246074 0.000000 2.386533 5.364303 7.653005 4.151992 2.380797 3.660982 3.294037 6.860556 8.449888 4.419578 5.361214 5.037215 6.357794 1.376766 6.617555 7.045026 3.158111 0.000000 2.386820 5.871681 8.008251 2.380727 4.151957 3.660921 3.288577 6.206941 8.067346 4.419763 5.620965 4.740068 6.120612 1.377136 6.825687 7.037295 3.158303 2.415841 0.000000 3.658667 6.949341 9.254148 1.362243 3.664414 2.388952 4.277986 7.534601 9.445975 5.732869 6.861621 6.125912 7.510155 2.384706 8.121508 8.403541 4.387385 2.789798 1.394918 0.000000 3.658446 6.526134 8.948393 3.664404 1.362301 2.388987 4.282058 8.081630 9.774759 5.732669 6.650405 6.358627 7.704686 2.384440 7.947304 8.409982 4.387167 1.394921 2.789705 2.416100 0.000000 4.150860 7.235355 9.675251 2.394951 2.394971 1.363510 4.697010 8.376414 10.220532 6.287344 7.307425 6.819767 8.206899 2.753426 8.616503 9.012337 4.887279 2.416092 2.416017 1.394939 1.394972 0.000000 4.973253 5.608082 4.848027 8.949603 9.590500 10.331713 6.012260 1.361316 1.235379 3.746664 4.244058 2.467672 1.454318 6.305822 3.746627 2.467438 4.924989 7.258660 6.833424 8.212046 8.569189 8.989223 0.000000 2.394231 4.538635 5.238586 6.329698 7.096648 7.651928 3.816123 2.318499 3.928819 2.148742 3.397053 1.086587 2.160106 3.655787 3.876280 3.404177 2.657368 4.731905 4.146994 5.527694 5.979074 6.311242 2.693745 0.000000 5.965815 4.529764 2.605497 10.333039 10.344420 11.444299 6.123865 4.030392 2.604104 3.877014 3.396195 3.406521 2.163335 7.349065 2.146983 1.087339 5.333385 8.099322 8.092075 9.466060 9.472227 10.086014 2.697713 4.310840 0.000000 2.615710 5.028393 7.215742 5.238019 2.631766 4.547277 3.477894 6.877935 8.272345 4.293397 5.068039 4.970655 6.183041 2.143576 6.261711 6.744079 3.238922 1.086149 3.394892 3.875877 2.162288 3.405468 7.137842 4.825442 7.761833 0.000000 2.622578 5.954832 7.876114 2.625059 5.237819 4.543277 3.473476 5.677526 7.571631 4.300612 5.551098 4.429443 5.750090 2.147732 6.652755 6.736724 3.245559 3.397249 1.085907 2.158068 3.875594 3.402658 6.356878 3.759060 7.755350 4.285817 0.000000 3.598246 0.970066 3.723335 7.173121 6.340047 7.545332 1.950391 6.490026 6.940320 2.433387 1.934970 3.820485 4.592691 4.282513 3.200314 4.349372 2.329488 4.568541 5.152735 6.137961 5.656276 6.355785 6.025759 4.521251 5.303932 4.296676 5.346584 0.000000 5.947297 2.243568 0.973107 10.066207 9.315896 10.671464 4.898722 6.663223 6.007355 3.782314 2.394389 4.558656 4.322468 7.036476 1.906874 3.179935 4.777513 7.439991 7.917711 9.085574 8.672291 9.423757 5.621897 5.625898 3.549936 6.987498 7.869537 3.201637 0.000000 5.536438 8.663107 11.013197 0.973047 4.700473 2.250566 5.942691 9.098877 11.092031 7.529934 8.637346 7.884732 9.248833 4.291258 9.898347 10.170843 6.193574 4.558408 3.179916 1.906775 3.782047 2.394110 9.870097 7.229909 11.222956 5.629281 3.568554 7.828612 10.817209 0.000000 4.672806 6.828528 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2.173991 3.911067 3.436444 6.042674 3.478076 7.811999 4.361017 0.000000 3.683535 1.025736 3.720365 8.244087 6.455285 8.260042 1.656324 6.666292 7.032412 2.501084 1.954267 3.908142 4.657458 4.544225 3.232829 4.395095 2.326584 4.499770 5.874968 6.949969 5.846209 6.939621 6.130823 4.634271 5.359099 3.703173 6.230668 0.000000 6.071167 2.157700 0.995087 10.857504 9.618165 11.275963 4.699958 6.804136 6.074361 3.852763 2.428837 4.644160 4.399603 7.278277 1.954679 3.239840 4.778140 7.541100 8.433223 9.686610 8.929457 9.909016 5.705079 5.717237 3.637749 6.842595 8.480260 3.170432 0.000000 5.591965 9.681674 11.680030 0.993589 4.683182 2.222271 7.266037 8.668969 10.868240 7.952952 9.271729 7.961578 9.263890 4.383504 10.421873 10.418265 6.860388 4.665830 3.244390 1.959966 3.848581 2.446639 9.657277 7.100678 11.406780 5.741335 3.631522 8.904553 11.636356 0.000000 5.072679 6.943124 9.598541 5.642341 0.986911 3.729727 4.573583 9.932637 11.413535 6.746396 7.390822 7.721724 9.074932 3.984765 8.816335 9.564650 5.284281 2.592659 4.743220 4.432060 2.002387 3.220907 10.204723 7.557559 10.653491 2.485607 5.823351 5.920293 9.088020 5.612814 0.000000 6.079354 9.305955 11.757971 3.737377 2.244887 0.991321 6.746079 10.396480 12.322402 8.330195 9.362164 8.866461 10.273601 4.649698 10.720527 11.126787 6.926618 3.920322 4.412879 3.237884 2.517083 1.972067 11.067419 8.313700 12.205552 4.654205 5.372689 8.345727 11.445025 3.200639 3.205985 0.000000 5.796198 7.362670 6.866664 8.214179 10.640612 10.375680 7.385342 0.994381 2.383176 5.176263 5.986465 3.757185 3.257070 6.900855 5.678030 4.440968 6.133381 8.247173 6.724451 7.974751 9.272557 9.168792 1.963582 3.376011 4.600899 8.584854 5.801185 7.648831 7.624720 9.204990 10.836273 11.135531 0.000000 0.4571976 0.1128898 0.0905372 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= 238 238 238 238 238 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12561 NPrTT= 66216 LenC2= 9934 LenP2D= 31633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.17D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 236 236 236 236 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1214.61892341252 -1214.75517125335 -0.136247840835 -1214.84414019126 -0.088968937910 -1214.09224097373 0.751899217536 -1214.99712799112 -0.904887017390 -1215.03840172337 -0.041273732258 -1215.05999818355 -0.021596460179 -1215.06068936911 -0.000691185563 -1215.06073074455 -0.000041375431 -1215.06073689452 -0.000006149975 -1215.06066384970 0.000073044820 -1215.06066191077 0.000001938932 -1215.06066437114 -0.000002460373 -1215.06066435679 0.000000014352 -1215.06066439186 -0.000000035072 -1215.06066439453 -0.000000002667 -1215.06066439478 -0.000000000256 -1215.06066439485 -0.000000000061 -1215.06066439482 0.000000000029 -1215.06066439 19 1.211531307889e+03 -6.558358235145e+03 2.277237216146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327116. IVT= 209616 IEndB= 209616 NGot= 2818572288 MDV= 2326151673 LenX= 2326151673 LenY= 2326088732 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79004976e+00 5.99968788e-01 1.20847998e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.014900447 -0.000461692 0.000627116 -0.028991303 0.027363591 0.003344844 -0.019343426 0.008731743 0.001053186 -0.000792696 -0.012508282 -0.016574713 0.034519282 0.009214439 0.008439690 0.027211658 -0.009559158 -0.016063826 0.020367085 0.026659603 -0.009152152 0.027058088 -0.014994825 -0.000715999 -0.032990065 -0.006247765 0.004174111 0.002192666 -0.018332904 0.005639174 0.015516196 -0.003846347 -0.004019337 0.006102400 -0.009205914 0.001491077 0.009199615 -0.001685724 -0.001722358 0.005836576 -0.005396947 -0.000826723 -0.008536451 -0.011738505 0.001656325 -0.010812216 0.008498518 0.000460356 -0.019230774 -0.015788179 0.007090510 -0.000296156 0.007129716 0.011511577 -0.000886286 -0.012036698 -0.013929196 -0.010754561 0.001642995 0.004145395 -0.031505304 -0.010644442 -0.009863088 -0.011488276 0.009480850 0.014235450 -0.002435997 0.007492010 -0.001365435 0.000333717 -0.002364664 0.001908668 -0.004206722 -0.000885068 0.000525333 -0.004354973 0.003181956 0.004747583 -0.001042940 -0.002416791 -0.003800495 0.024570106 0.001559123 -0.009666869 0.006240958 0.018794676 -0.003176874 0.019664554 -0.000428449 -0.003065823 -0.002204975 0.008311292 0.011447684 0.012183755 0.008466765 0.009862196 -0.006223089 -0.007984925 0.001582612 0.034519282 0.012320456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1215.10030981230 -1215.10032043929 -0.000010626994 -1215.10032034090 0.000000098396 -1215.10032047430 -0.000000133402 -1215.10032048262 -0.000000008319 -1215.10032048748 -0.000000004862 -1215.10032048751 -0.000000000031 -1215.10032048753 -0.000000000019 -1215.10032048752 0.000000000015 -1215.10032049 9 1.209824033454e+03 -6.473657378354e+03 2.235990989117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327116. IVT= 209616 IEndB= 209616 NGot= 2818572288 MDV= 2326151673 LenX= 2326151673 LenY= 2326088732 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.850581 -18.825680 -18.817536 -18.814472 -18.813306 -18.804228 -18.803296 -18.799849 -18.767827 -10.070679 -10.041799 -10.002892 -9.997089 -9.995975 -9.989086 -9.988589 -9.984594 -9.954058 -9.941932 -9.934998 -9.931292 -9.929011 -9.923211 -1.052016 -1.018302 -1.011230 -1.008831 -0.993120 -0.981610 -0.975591 -0.966195 -0.937615 -0.812190 -0.802616 -0.739196 -0.712657 -0.705170 -0.700155 -0.642206 -0.621842 -0.609992 -0.601159 -0.572638 -0.559209 -0.529383 -0.519646 -0.514079 -0.499345 -0.481010 -0.478134 -0.470204 -0.447679 -0.445069 -0.444665 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13227 0.85939 0.94319 0.89186 1.02699 1.18824 1.24003 0.21486 0.33045 0.45558 1.13226 0.85949 0.94165 0.90310 1.13799 1.06670 1.25956 0.32887 0.31377 0.50358 1.13230 0.85945 0.94888 0.90038 1.16055 1.00076 1.29589 0.39842 0.22005 0.50960 1.13230 0.85945 0.94874 0.89994 1.05481 1.09797 1.30419 0.25639 0.35974 0.51874 1.13225 0.85954 0.94037 0.90137 1.15232 0.99626 1.31782 0.42096 0.23319 0.53058 1.13225 0.85954 0.94064 0.90228 0.99672 1.15234 1.31759 0.26370 0.37560 0.52713 1.13247 0.85926 0.96027 0.89227 1.27718 1.04657 1.06943 0.45921 0.24383 0.41775 1.13236 0.85939 0.95202 0.89380 1.17855 1.00589 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0.19863 1.17436 0.81397 0.76407 0.31746 0.88643 0.81743 0.85081 -0.08009 -0.06083 0.21229 1.17427 0.81403 0.75972 0.32243 0.75655 0.94069 0.88900 0.01318 0.14831 0.22310 1.17463 0.81384 0.80484 0.24800 0.83328 0.87595 0.73390 0.10291 0.14365 0.17650 0.50697 0.18695 0.50404 0.19642 0.50160 0.18724 0.50562 0.20779 0.43716 0.15292 0.46989 0.13869 0.47191 0.13995 0.47682 0.14253 0.46733 0.13093 0.47174 0.14031 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 O O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.282861 -0.446966 -0.426277 -0.432274 -0.484661 -0.467782 -0.358231 -0.442948 -0.247357 0.175197 -0.004748 -0.459037 0.328330 0.457585 0.222830 -0.480990 0.227743 -0.481227 -0.590421 0.275581 0.304106 -0.041291 0.092498 0.306083 0.299541 0.311169 0.286588 0.409917 0.391416 0.388142 0.380650 0.401744 0.387952 0.00000 2.11126567e+00 9.72831445e-01 2.23469137e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3663 2.4727 0.5680 5.9358 -139.1235 -118.3549 -133.4333 9.4961 1.7466 3.2292 -8.8196 11.9490 -3.1294 9.4961 1.7466 3.2292 311.7484 2.8018 -19.9310 7.1303 62.6180 13.5507 -5.0662 0.0312 -5.6205 4.0199 -10916.2913 -2129.5465 -225.5061 -4.6615 -133.2951 323.9530 -135.9466 -124.7812 -227.3928 -2081.2684 -1874.4128 -452.0145 -44.1691 1.0539 48.2214 0 -1215.1003205 3.36E-9 2.111E-5 -6.5571354,8.883791,-2.3266556,7.0601294,1.2985742,2.4008676 C01 [X(C14H10O9)] 2.1112657 0.9728314 0.2234691 @ 0.000048048 0.000062953 0.000031565 0.000015835 -0.000000722 0.000002118 -0.000001303 -0.000002427 -0.000001264 0.000004373 0.000010238 -0.000003136 0.000016421 0.000016116 -0.000003584 -0.000015444 -0.000001908 -0.000000415 0.000009583 0.000065677 0.000015879 0.000006050 -0.000000398 -0.000006096 -0.000007628 -0.000000183 -0.000007490 -0.000007033 0.000018151 -0.000000236 0.000011423 -0.000006644 -0.000000398 0.000002312 -0.000001089 -0.000002129 0.000002767 -0.000003263 -0.000005218 -0.000081228 0.000001212 -0.000013022 -0.000007399 -0.000000113 0.000001337 -0.000003359 0.000004414 0.000001432 -0.000000593 -0.000121490 -0.000028777 0.000007826 0.000010431 0.000001603 0.000041183 -0.000018671 -0.000006633 -0.000035219 -0.000025210 -0.000000328 -0.000015006 -0.000033517 0.000001012 0.000027568 0.000029042 0.000002482 0.000003651 0.000000242 0.000013374 0.000000641 -0.000001733 -0.000002317 -0.000000689 -0.000000834 0.000000468 -0.000002269 -0.000004450 0.000002007 -0.000006779 0.000002218 -0.000000373 -0.000016705 0.000003162 0.000001048 0.000001962 -0.000001933 0.000003535 -0.000000324 -0.000000837 -0.000000607 -0.000002439 -0.000001914 0.000005688 0.000004864 0.000003819 0.000001355 -0.000001089 -0.000000342 -0.000002879 312.1443999999998 AuxInfo=1/0/N:12,16,18,19,13,14,10,15,21,20,11,22,23,17,3,5,4,2,6,8,9,7,1/E:(3,4)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:33OOOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s2s10;s10;s12;s1;s3s11;s13s15;s1s7s10;s14;s14;s4s19;s5s18;s6s20s21;s8s9s13;s12;s16;s18;s19;s2;s3;s4;s5;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000010814 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H10O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1443999999998 0 1 AuxInfo=1/0/N:12,16,18,19,13,14,10,15,21,20,11,22,23,17,3,5,4,2,6,8,9,7,1/E:(3,4)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:33OOOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s2s10;s10;s12;s1;s3s11;s13s15;s1s7s10;s14;s14;s4s19;s5s18;s6s20s21;s8s9s13;s12;s16;s18;s19;s2;s3;s4;s5;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32288.inp" -scrdir="/scratch/" chk=000010814-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 000010814 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 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000261 0.000049 0.073016 0.018641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.100839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1812.7420603543 250 592 250 83 83 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 33 33 33 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 0 312.1443999999998 AuxInfo=1/0/N:12,16,18,19,13,14,10,15,21,20,11,22,23,17,3,5,4,2,6,8,9,7,1/E:(3,4)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:33OOOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s2s10;s10;s12;s1;s3s11;s13s15;s1s7s10;s14;s14;s4s19;s5s18;s6s20s21;s8s9s13;s12;s16;s18;s19;s2;s3;s4;s5;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.248785 0.000000 6.089286 2.703303 0.000000 4.787111 8.965116 10.849712 0.000000 5.009136 7.460550 10.050468 4.793139 0.000000 5.619206 9.173689 11.508260 2.753870 2.744693 0.000000 2.347375 2.563144 5.079152 6.637132 4.972013 6.617687 0.000000 4.869532 6.411492 6.105757 7.675711 9.780135 9.680477 6.394093 0.000000 6.412719 6.451964 5.169908 9.880181 11.420518 11.687928 7.300799 2.322935 0.000000 2.381672 2.483861 3.740002 7.110893 6.942396 7.952125 2.415383 4.186247 4.886033 0.000000 3.681874 1.383007 2.431064 8.463903 7.748686 9.084629 2.817859 5.043717 5.115693 1.428958 0.000000 2.805457 3.752798 4.236105 7.035277 7.770560 8.346908 3.714248 2.766830 3.697630 1.419419 2.458305 0.000000 4.213904 4.199495 3.725611 8.314826 9.160442 9.741539 4.862204 2.404535 2.441402 2.446826 2.819097 1.409114 0.000000 1.432549 5.298265 7.397399 3.701272 3.743100 4.195282 2.940936 6.037936 7.758785 3.763730 4.967157 4.220213 5.628921 0.000000 4.858282 2.376584 1.391563 9.563746 9.161449 10.395301 4.243768 4.849457 4.285916 2.476829 1.425972 2.844669 2.444924 6.224867 0.000000 5.068048 3.667089 2.426941 9.498493 9.786340 10.686190 5.079103 3.709946 2.888241 2.844389 2.444407 2.465314 1.426138 6.498123 1.398589 0.000000 1.376924 2.878635 4.904119 6.105189 5.473129 6.614589 1.281228 5.146742 6.222062 1.471100 2.474020 2.547371 3.820738 2.505665 3.795028 4.313504 0.000000 2.522661 5.420476 7.837829 4.246312 2.497083 3.760502 2.859597 7.352713 8.927283 4.501879 5.449194 5.273850 6.666328 1.415779 6.825151 7.341404 3.051660 0.000000 2.363909 6.555732 8.441351 2.424460 4.225196 3.701939 4.315871 5.990152 7.992304 4.709470 6.044202 4.786985 6.141996 1.409736 7.177520 7.218424 3.685966 2.480644 0.000000 3.672050 7.721807 9.757365 1.393535 3.678352 2.405037 5.318267 7.299097 9.363366 6.050138 7.338334 6.192921 7.549211 2.423654 8.526467 8.617160 4.908568 2.852791 1.407434 0.000000 3.763759 6.794668 9.245085 3.716367 1.410928 2.471854 4.232489 8.432803 10.158345 5.886282 6.859147 6.565417 7.971095 2.408980 8.232767 8.715332 4.450509 1.409962 2.819649 2.442910 0.000000 4.219204 7.826565 10.117984 2.433006 2.361450 1.403720 5.286389 8.424477 10.364602 6.548470 7.691165 6.964407 8.364632 2.792559 8.993897 9.287189 5.218588 2.461312 2.444486 1.414792 1.408552 0.000000 5.177013 5.681709 4.915150 8.673429 10.185940 10.436048 6.212297 1.405140 1.254991 3.821266 4.302882 2.527543 1.484630 6.509588 3.779648 2.488534 5.074488 7.696928 6.743173 8.119765 8.912306 9.110022 0.000000 2.485326 4.653705 5.327136 6.145129 7.468566 7.704608 4.067146 2.412637 4.012085 2.179830 3.449358 1.091036 2.173887 3.760356 3.935676 3.453948 2.792089 5.000115 4.037161 5.435993 6.168118 6.362274 2.757951 0.000000 6.135931 4.542190 2.676008 10.470539 10.880000 11.747829 6.149617 4.063042 2.568083 3.937974 3.439931 3.450670 2.186655 7.568138 2.166809 1.093669 5.407150 8.433340 8.235932 9.640456 9.804153 10.352055 2.680834 4.350467 0.000000 2.801034 4.687511 7.250612 5.337091 2.800799 4.661686 2.171673 7.641106 8.977921 4.261116 4.957653 5.280376 6.609600 2.186328 6.376847 7.081106 2.802429 1.090890 3.464568 3.943557 2.194248 3.458011 7.790360 5.231796 8.171200 0.000000 2.549076 6.775330 8.359766 2.667499 5.316293 4.577445 4.806791 5.143540 7.268683 4.641687 6.052441 4.393083 5.649298 2.181575 7.026803 6.858078 3.922624 3.466167 1.091441 2.173992 3.911068 3.436444 6.042673 3.478077 7.811999 4.361018 0.000000 3.683535 1.025735 3.720365 8.244087 6.455286 8.260043 1.656325 6.666291 7.032412 2.501084 1.954266 3.908141 4.657457 4.544225 3.232829 4.395094 2.326584 4.499770 5.874968 6.949969 5.846210 6.939621 6.130822 4.634270 5.359099 3.703173 6.230668 0.000000 6.071167 2.157701 0.995087 10.857504 9.618166 11.275963 4.699958 6.804135 6.074362 3.852764 2.428837 4.644159 4.399603 7.278276 1.954679 3.239840 4.778141 7.541101 8.433224 9.686610 8.929457 9.909016 5.705078 5.717237 3.637749 6.842595 8.480260 3.170431 0.000000 5.591966 9.681674 11.680030 0.993589 4.683181 2.222271 7.266037 8.668969 10.868240 7.952952 9.271729 7.961578 9.263891 4.383504 10.421873 10.418265 6.860387 4.665830 3.244390 1.959966 3.848581 2.446638 9.657277 7.100678 11.406780 5.741335 3.631522 8.904553 11.636356 0.000000 5.072679 6.943124 9.598541 5.642340 0.986911 3.729727 4.573583 9.932636 11.413535 6.746396 7.390822 7.721723 9.074931 3.984765 8.816335 9.564649 5.284281 2.592658 4.743220 4.432059 2.002386 3.220907 10.204721 7.557559 10.653491 2.485607 5.823351 5.920294 9.088019 5.612814 0.000000 6.079354 9.305955 11.757971 3.737377 2.244886 0.991321 6.746078 10.396480 12.322402 8.330195 9.362164 8.866460 10.273601 4.649698 10.720527 11.126786 6.926618 3.920321 4.412879 3.237883 2.517082 1.972067 11.067418 8.313700 12.205552 4.654205 5.372689 8.345727 11.445024 3.200638 3.205985 0.000000 5.796198 7.362670 6.866663 8.214178 10.640611 10.375680 7.385341 0.994381 2.383176 5.176262 5.986465 3.757185 3.257070 6.900855 5.678030 4.440968 6.133381 8.247173 6.724450 7.974751 9.272557 9.168792 1.963582 3.376011 4.600899 8.584854 5.801184 7.648831 7.624720 9.204990 10.836272 11.135530 0.000000 C14H10O9 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 0 312.1443999999998 AuxInfo=1/0/N:12,16,18,19,13,14,10,15,21,20,11,22,23,17,3,5,4,2,6,8,9,7,1/E:(3,4)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1/rA:33OOOOOOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;;s2s10;s10;s12;s1;s3s11;s13s15;s1s7s10;s14;s14;s4s19;s5s18;s6s20s21;s8s9s13;s12;s16;s18;s19;s2;s3;s4;s5;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4571977 0.1128898 0.0905372 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= 12561 NPrTT= 66216 LenC2= 9934 LenP2D= 31633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.17D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 236 236 236 236 236 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1214.67723004845 -1214.68046014631 -0.003230097860 -1214.17586074606 0.504599400248 -1214.84913371819 -0.673272972130 -1214.95793072998 -0.108797011793 -1214.96987177238 -0.011941042393 -1215.08058726273 -0.110715490351 -1215.09674771249 -0.016160449761 -1215.09992145199 -0.003173739506 -1215.10034754853 -0.000426096541 -1215.10037125563 -0.000023707092 -1215.10037368981 -0.000002434183 -1215.10033826765 0.000035422156 -1215.10033815630 0.000000111355 -1215.10033850348 -0.000000347186 -1215.10033855021 -0.000000046723 -1215.10033858708 -0.000000036874 -1215.10033858888 -0.000000001797 -1215.10033858894 -0.000000000059 -1215.10033858894 -0.000000000003 -1215.10033858894 -0.000000000005 -1215.10033859 21 1.209823940005e+03 -6.473657045752e+03 2.235990706805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327524. IVT= 210024 IEndB= 210024 NGot= 4160749568 MDV= 3668328545 LenX= 3668328545 LenY= 3668265604 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= 31375 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160748984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500127584. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 8.91D+02 1.71D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.95D+02 4.18D+00. 99 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.45D+00 1.02D-01. 99 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.40D-03 4.93D-03. 92 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 3.78D-07 5.63D-05. 29 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 3.55D-11 5.78D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 8.23D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 519 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.654 1.641 235.519 0.073 -0.259 71.293 598.770 1.440 544.646 0.183 -0.692 104.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1958S 2017-04-17T00:00:33.000+02:00 -18.85059 -18.82568 -18.81753 -18.81448 -18.81330 -18.80422 -18.80330 -18.79986 -18.76783 -10.07069 -10.04180 -10.00290 -9.99709 -9.99597 -9.98908 -9.98860 -9.98459 -9.95406 -9.94194 -9.93501 -9.93130 -9.92900 -9.92321 -1.05202 -1.01830 -1.01123 -1.00884 -0.99312 -0.98161 -0.97559 -0.96620 -0.93761 -0.81219 -0.80262 -0.73920 -0.71266 -0.70517 -0.70015 -0.64221 -0.62185 -0.60999 -0.60116 -0.57264 -0.55921 -0.52938 -0.51965 -0.51408 -0.49935 -0.48101 -0.47814 -0.47021 -0.44768 -0.44507 -0.44467 -0.43595 -0.41199 -0.41149 -0.41088 -0.40495 -0.39315 -0.39003 -0.38323 -0.37056 -0.36416 -0.35391 -0.34763 -0.34469 -0.34142 -0.33904 -0.33195 -0.32900 -0.32317 -0.32059 -0.31844 -0.30889 -0.27929 -0.27651 -0.26754 -0.24538 -0.23777 -0.21646 -0.21006 -0.20188 -0.11310 -0.09165 -0.04401 -0.04193 -0.01781 -0.01312 0.01192 0.02195 0.02720 0.04064 0.04232 0.07354 0.08382 0.09489 0.09496 0.10555 0.11439 0.12446 0.13335 0.14831 0.15132 0.15459 0.15690 0.16709 0.17345 0.17726 0.19329 0.20062 0.20589 0.22124 0.22700 0.23433 0.24643 0.24818 0.25493 0.26218 0.26517 0.26625 0.28253 0.28280 0.29092 0.30573 0.31491 0.31542 0.32730 0.32775 0.33272 0.34288 0.34799 0.34974 0.35889 0.36343 0.36547 0.37053 0.37902 0.38472 0.38505 0.38630 0.39056 0.39979 0.40433 0.41443 0.42015 0.42446 0.43475 0.44469 0.46831 0.47370 0.48273 0.48489 0.49049 0.49608 0.50012 0.51542 0.52877 0.54081 0.54281 0.55962 0.58807 0.59164 0.60264 0.61144 0.62482 0.63119 0.63867 0.64970 0.66419 0.66990 0.68154 0.68983 0.69026 0.69562 0.69864 0.71317 0.73196 0.74102 0.75343 0.75956 0.77080 0.79123 0.80984 0.81567 0.81971 0.83528 0.84540 0.84953 0.85516 0.86755 0.88994 0.89954 0.92434 0.95290 0.95373 0.96819 0.97304 0.98681 1.00599 1.02001 1.03315 1.05907 1.06597 1.07360 1.08645 1.09278 1.09862 1.10323 1.12663 1.13237 1.16675 1.20108 1.22741 1.30262 1.33110 1.38490 1.41972 1.58038 1.62016 1.66086 1.71528 1.71876 1.72571 1.74960 1.75242 1.78209 22.20169 22.24913 22.45363 22.49028 22.51350 22.54554 22.57273 22.58652 22.62386 22.65918 22.67710 22.70209 22.75048 22.76843 41.45684 41.46377 41.49134 41.50109 41.50969 41.51459 41.51686 41.53247 41.54116 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 O O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.282778 -0.446947 -0.426259 -0.432258 -0.484661 -0.467754 -0.358122 -0.442956 -0.247368 0.175118 -0.004752 -0.459105 0.328458 0.457280 0.222802 -0.480895 0.227449 -0.480665 -0.590493 0.275697 0.304023 -0.041403 0.092497 0.306110 0.299530 0.311083 0.286578 0.409902 0.391415 0.388145 0.380648 0.401739 0.387943 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O O O C C C C C C C C C C C C C C -0.282778 -0.037045 -0.034843 -0.044113 -0.104014 -0.066015 -0.358122 -0.055012 -0.247368 0.175118 -0.004752 -0.152995 0.328458 0.457280 0.222802 -0.181365 0.227449 -0.169582 -0.303915 0.275697 0.304023 -0.041403 0.092497 0.00000 2.09525256e+00 -1.03114546e+00 1.81105823e-02 3.33654386e+02 1.64123545e+00 2.35518724e+02 7.30037436e-02 -2.58694786e-01 7.12930043e+01 -1.8259 -0.0008 -0.0008 -0.0007 3.1215 5.4672 18.1457 29.6300 48.8984 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1402 29.6244 48.8788 60.7260 80.2781 118.0219 128.1158 143.0597 152.3423 188.7216 203.3474 209.8214 236.7331 246.3127 259.1122 285.1067 285.9144 293.8524 330.0109 333.5473 363.5209 366.7703 394.8075 418.1291 434.6473 479.5996 481.7936 485.2817 501.8870 506.0537 538.0657 540.3418 559.9898 568.5617 592.6290 600.0266 608.3291 611.5613 644.4783 678.1922 721.5712 737.0923 738.9872 758.2989 760.5406 780.1042 832.7887 858.9544 872.5257 881.2793 923.5915 926.9233 936.5819 982.3177 997.2277 1039.8709 1088.0058 1110.8189 1117.7210 1149.6969 1168.7956 1191.5711 1213.1375 1225.3129 1233.6483 1273.9415 1283.6441 1286.5079 1328.8334 1351.9844 1376.0971 1404.3403 1424.0680 1457.1048 1470.2342 1472.5000 1521.3922 1547.9373 1611.8370 1618.5350 1634.3456 1644.6839 1646.1012 2955.9769 3178.0834 3192.8752 3197.0225 3202.5686 3506.2429 3529.6629 3534.1766 3564.3217 3621.9653 7.1555 8.8675 8.5413 11.0724 9.6310 7.0782 7.8002 12.4352 9.5837 8.3883 7.0032 6.7569 4.8525 4.5632 5.0762 1.1924 5.8612 5.8547 9.6381 6.9274 6.0583 7.6271 10.0494 1.1237 9.7224 3.8684 9.9127 1.1000 6.2415 1.2063 7.9834 2.0911 4.5868 6.5114 5.1898 4.0423 5.2168 1.6046 5.2949 7.9113 3.8974 4.8161 7.6841 6.1012 5.9498 7.2546 1.3723 1.6010 1.0963 9.7316 9.2819 1.4131 1.5655 5.6859 4.0662 2.7539 2.3569 1.6956 1.3626 1.9816 1.4210 1.6086 1.5711 2.1666 2.4086 2.2910 1.9483 2.2862 2.4529 2.9141 3.3734 7.1118 6.7691 5.9211 3.5427 4.0866 3.9878 6.5909 4.4243 7.2294 6.7810 8.0533 7.8099 1.0683 1.0928 1.0930 1.0934 1.0925 1.0647 1.0652 1.0642 1.0654 1.0667 0.0014 0.0046 0.0120 0.0241 0.0366 0.0581 0.0754 0.1499 0.1310 0.1760 0.1706 0.1753 0.1602 0.1631 0.2008 0.0571 0.2823 0.2979 0.6184 0.4541 0.4717 0.6045 0.9229 0.1158 1.0822 0.5242 1.3557 0.1526 0.9263 0.1820 1.3618 0.3597 0.8475 1.2402 1.0739 0.8575 1.1375 0.3536 1.2958 2.1439 1.1956 1.5417 2.4724 2.0670 2.0277 2.6012 0.5607 0.6959 0.4918 4.4531 4.6649 0.7153 0.8091 3.2326 2.3825 1.7545 1.6438 1.2327 1.0030 1.5432 1.1437 1.3457 1.3623 1.9166 2.1597 2.1907 1.8915 2.2294 2.5519 3.1383 3.7637 8.2637 8.0881 7.4068 4.5119 5.2206 5.4383 9.3046 6.7723 11.1583 10.6717 12.8348 12.4684 5.5000 6.5028 6.5648 6.5846 6.6022 7.7121 7.8191 7.8316 7.9750 8.2448 1.5405 0.0538 0.1913 1.3936 0.0053 0.0064 2.2878 0.0170 0.3634 2.6478 11.6665 8.1960 2.4590 0.1607 3.8365 155.6765 9.5124 9.3832 4.2079 1.1432 0.0581 18.2548 1.1534 189.7527 0.7405 52.9007 1.8999 111.3333 9.8423 156.4010 1.8928 23.6662 0.1659 37.4706 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