Gaussian 09 GINC-KIMIK2031 CBGUSER 000284869 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:13,11,12,4,5,6,7,8,9,10,2,3,1/CRV:9.3,10.3,11.1,12.1/rA:31OO1O1CCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s1s3s8;s9;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15610.inp" -scrdir="/scratch/" chk=000284869.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284869 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 16 16 16 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 1 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 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 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 11 12 12 12 13 13 13 10 12 9 10 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 13 27 28 29 30 31 1.3778 1.4623 1.2093 1.2076 1.533 1.5334 1.1075 1.1073 1.5324 1.1085 1.1107 1.5328 1.1086 1.111 1.5155 1.1101 1.1076 1.5037 1.1119 1.1117 1.5047 1.101 1.0982 1.0954 1.5145 1.1045 1.1051 1.0961 1.0974 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 2 2 7 1 1 3 9 9 9 24 24 25 1 1 1 13 13 27 12 12 12 29 29 30 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 11 11 3 8 8 24 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 118.3099 110.9543 109.9314 110.001 109.9774 109.9286 105.927 111.5819 110.4189 110.5199 109.6442 109.432 105.0372 111.2028 110.1707 110.3063 109.8448 109.6328 105.5298 111.7768 110.1908 110.3028 108.5731 110.4095 105.3793 110.7935 110.7131 110.8996 108.373 110.3873 105.5207 123.0772 121.7738 115.1477 122.0586 108.2463 129.6799 110.9111 111.1443 112.8038 106.6819 107.5413 107.4738 109.8967 108.5053 100.8764 112.6011 113.2874 110.9577 111.5202 111.5836 111.0844 107.8404 107.4507 107.1442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 22 22 23 23 2 2 2 7 7 7 1 1 1 27 27 27 28 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 3 8 13 27 28 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 2 11 2 11 2 11 1 3 1 3 1 3 24 25 26 24 25 26 29 30 31 29 30 31 29 30 31 -1.2294 -179.9392 -77.0889 46.4245 163.065 -178.3713 -56.1616 59.6193 59.7572 -178.0332 -62.2523 -56.5141 65.6956 -178.5235 -178.2542 -56.2204 59.8877 -56.4095 65.6243 -178.2676 59.8464 -178.1199 -62.0117 -174.1657 -53.3443 62.5903 63.1801 -175.9985 -60.0639 -51.5312 69.2902 -174.7752 -174.4614 -54.193 62.5902 63.3158 -176.4158 -59.6326 -52.2125 68.056 -175.1609 14.7698 -165.6258 -106.988 72.6163 137.9533 -42.4423 -142.4098 39.011 95.9371 -82.6422 -19.1653 162.2554 12.3655 -106.1406 133.0723 -167.2445 74.2493 -46.5378 -171.6167 -50.9429 68.5474 67.3 -172.0263 -52.536 -59.6391 61.0346 -179.4751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 5568 LenP2D= 18134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.91D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00056 0.00141 0.00324 0.00328 0.00331 0.00468 0.00492 0.00704 0.02075 0.02674 0.03481 0.03493 0.03525 0.03707 0.03846 0.04533 0.04796 0.04801 0.04821 0.05154 0.05266 0.05398 0.05584 0.05688 0.05850 0.07109 0.07287 0.08273 0.08320 0.08353 0.09552 0.09739 0.11767 0.12136 0.12177 0.12196 0.13158 0.13244 0.13814 0.15630 0.15968 0.16024 0.16085 0.16250 0.16502 0.21059 0.21833 0.21900 0.21914 0.22065 0.22960 0.24292 0.24952 0.25668 0.26062 0.27897 0.29093 0.29149 0.29351 0.30580 0.31049 0.31255 0.32093 0.32350 0.32431 0.32455 0.32507 0.32552 0.32731 0.32775 0.32818 0.32878 0.32944 0.33100 0.33163 0.33389 0.33531 0.33787 0.33972 0.34148 0.34161 0.36514 0.37556 0.49058 0.83060 1.01108 RFO step: Lambda=-1.07568402D-08. 1 2 3 0.00221402 0.00000500 0.00000000 0.00000468 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.64652 2.82907 2.38033 2.36760 2.91838 2.91820 2.09893 2.09931 2.90999 2.09274 2.09052 2.91603 2.09352 2.09020 2.89513 2.10254 2.09788 2.87328 2.09784 2.08762 2.88493 2.08132 2.09395 2.08811 2.89378 2.08687 2.08225 2.08999 2.08580 2.08406 2.03420 1.96457 1.90894 1.91330 1.91206 1.90652 1.85525 1.96466 1.91691 1.92241 1.90688 1.90306 1.84608 1.95864 1.91238 1.92193 1.91031 1.90398 1.85362 1.99640 1.92261 1.94167 1.86741 1.89444 1.83273 1.97199 1.91355 1.95167 1.87073 1.89814 1.85221 2.13089 2.12027 2.03201 2.14971 1.92842 2.20484 1.92634 1.90500 1.94879 1.88928 1.92292 1.86963 1.93132 1.89540 1.80851 1.94179 1.95649 1.92524 1.91590 1.93542 1.93290 1.88895 1.88767 1.90181 0.00319 -3.11700 -1.51806 0.61802 2.66492 -3.12171 -0.99289 1.03360 1.03176 -3.12260 -1.09612 -0.99598 1.13285 -3.12385 -3.11111 -0.98519 1.04751 -0.98316 1.14276 -3.10773 1.04250 -3.11477 -1.08207 -3.07165 -0.96770 1.05727 1.07704 -3.10219 -1.07723 -0.93286 1.17110 -3.08712 -3.03494 -0.94960 1.09977 1.12114 -3.07671 -1.02733 -0.90015 1.18518 -3.04863 0.19921 -2.93583 -1.93512 1.21303 2.37868 -0.75636 -2.71571 0.44812 1.45763 -1.66173 -0.53782 2.62600 0.33484 -1.73949 2.47999 -2.81327 1.39559 -0.66812 -3.05562 -0.96927 1.14438 1.11882 -3.07802 -0.96436 -1.04621 1.04013 -3.12940 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 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-0.00006 -0.00005 -0.00010 -0.00007 -0.00006 -0.00010 0.00033 0.00030 0.00029 0.00037 0.00034 0.00033 0.00039 0.00037 0.00036 -0.00169 -0.00145 -0.00139 -0.00172 -0.00148 -0.00143 -0.00174 -0.00150 -0.00144 0.00052 0.00058 0.00053 0.00055 0.00060 0.00056 0.00054 0.00060 0.00055 -0.00116 -0.00125 -0.00138 -0.00147 -0.00142 -0.00151 -0.00184 -0.00195 -0.00194 -0.00205 -0.00179 -0.00190 -0.00294 -0.00334 -0.00314 -0.00285 -0.00325 -0.00305 0.00070 0.00053 0.00063 0.00055 0.00039 0.00048 0.00070 0.00053 0.00063 -0.00007 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00004 0.00000 -0.00006 0.00007 0.00000 -0.00005 0.00000 0.00003 -0.00006 0.00003 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-0.00416 -0.00399 -0.00363 -0.00410 -0.00392 0.00054 0.00041 0.00048 0.00046 0.00034 0.00040 0.00054 0.00041 0.00047 2.64662 2.82899 2.38034 2.36757 2.91839 2.91821 2.09893 2.09930 2.90994 2.09271 2.09053 2.91600 2.09351 2.09019 2.89513 2.10250 2.09792 2.87322 2.09784 2.08764 2.88491 2.08127 2.09391 2.08814 2.89383 2.08687 2.08225 2.09000 2.08580 2.08403 2.03415 1.96454 1.90899 1.91327 1.91207 1.90652 1.85525 1.96463 1.91696 1.92233 1.90688 1.90315 1.84604 1.95862 1.91239 1.92191 1.91033 1.90399 1.85361 1.99634 1.92274 1.94154 1.86764 1.89432 1.83269 1.97204 1.91364 1.95166 1.87074 1.89808 1.85212 2.13083 2.12028 2.03206 2.14964 1.92835 2.20497 1.92629 1.90521 1.94856 1.88958 1.92285 1.86949 1.93146 1.89539 1.80847 1.94176 1.95642 1.92524 1.91584 1.93538 1.93293 1.88890 1.88774 1.90187 0.00316 -3.11709 -1.51784 0.61829 2.66517 -3.12171 -0.99285 1.03357 1.03174 -3.12260 -1.09618 -0.99602 1.13284 -3.12393 -3.11088 -0.98494 1.04774 -0.98288 1.14306 -3.10745 1.04279 -3.11445 -1.08177 -3.07333 -0.96902 1.05590 1.07531 -3.10356 -1.07865 -0.93459 1.16972 -3.08855 -3.03454 -0.94909 1.10022 1.12153 -3.07621 -1.02690 -0.89977 1.18567 -3.04820 0.19773 -2.93737 -1.93690 1.21119 2.37689 -0.75821 -2.71747 0.44629 1.45572 -1.66371 -0.53961 2.62416 0.33114 -1.74365 2.47600 -2.81690 1.39149 -0.67204 -3.05508 -0.96886 1.14486 1.11929 -3.07768 -0.96396 -1.04568 1.04054 -3.12893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.010656 0.002214 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.758979e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 11 12 12 12 13 13 13 10 12 9 10 5 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 13 27 28 29 30 31 1.4005 1.4971 1.2596 1.2529 1.5443 1.5442 1.1107 1.1109 1.5399 1.1074 1.1063 1.5431 1.1078 1.1061 1.532 1.1126 1.1101 1.5205 1.1101 1.1047 1.5266 1.1014 1.1081 1.105 1.5313 1.1043 1.1019 1.106 1.1038 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 5 6 6 14 4 4 4 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 2 2 7 1 1 3 9 9 9 24 24 25 1 1 1 13 13 27 12 12 12 29 29 30 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 11 11 3 8 8 24 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 116.5511 112.5617 109.374 109.624 109.5531 109.2353 106.2979 112.5667 109.8307 110.1458 109.256 109.0373 105.7725 112.2215 109.5713 110.1182 109.4529 109.0899 106.2044 114.3851 110.1574 111.2495 106.9948 108.5435 105.0078 112.9865 109.6383 111.8223 107.1851 108.7556 106.124 122.0908 121.4824 116.4257 123.1691 110.4903 126.3278 110.3713 109.1482 111.6573 108.248 110.1753 107.1218 110.6562 108.5982 103.6198 111.2564 112.0986 110.3082 109.7732 110.8912 110.7472 108.2286 108.1556 108.9659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 6 6 22 22 23 23 2 2 2 7 7 7 1 1 1 27 27 27 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 10 10 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 3 8 13 27 28 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 2 11 2 11 2 11 1 3 1 3 1 3 24 25 26 24 25 26 29 30 31 29 30 31 29 30 0.1831 -178.5911 -86.9784 35.41 152.6887 -178.8609 -56.8881 59.221 59.1152 -178.912 -62.8028 -57.0653 64.9075 -178.9834 -178.2535 -56.4471 60.0179 -56.331 65.4753 -178.0596 59.7307 -178.4629 -61.9979 -175.9926 -55.445 60.577 61.7098 -177.7426 -61.7206 -53.4488 67.0988 -176.8792 -173.8892 -54.4083 63.0121 64.2369 -176.2822 -58.8618 -51.575 67.906 -174.6737 11.4138 -168.2104 -110.8741 69.5016 136.2881 -43.3362 -155.5986 25.6751 83.5163 -95.21 -30.815 150.4587 19.1846 -99.6653 142.0929 -161.1886 79.9614 -38.2804 -175.074 -55.5353 65.5681 64.1038 -176.3575 -55.254 -59.9437 59.5951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,4,5,6,7,8,9,10,2,3,1/CRV:9.3,10.3,11.1,12.1/rA:31OO1O1CCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s1s3s8;s9;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.668653 0.000000 2.263395 7.829527 0.000000 4.805551 4.294404 4.428591 0.000000 6.068112 2.791616 5.365493 1.533013 0.000000 3.589403 5.178785 2.965467 1.533380 2.526402 0.000000 7.320321 2.399980 6.781021 2.535090 1.532423 3.893187 0.000000 2.335989 6.620080 2.457357 2.529990 3.889725 1.532801 5.065035 0.000000 8.561190 1.209326 7.852452 3.882354 2.523573 5.048930 1.515545 6.371847 0.000000 1.377772 7.635563 1.207641 3.858922 5.024972 2.499440 6.352305 1.503734 7.548107 0.000000 9.859093 2.375508 9.193338 5.079433 3.879843 6.377454 2.549361 7.607380 1.504719 8.859688 0.000000 1.462334 9.859604 2.725195 6.169950 7.343491 4.838709 8.668474 3.719742 9.847111 2.438778 11.187883 0.000000 2.437108 9.784167 3.147555 6.565966 7.520852 5.147254 8.931428 4.385983 9.950279 3.106498 11.372614 1.514482 0.000000 4.846445 4.634852 4.967251 1.107462 2.175801 2.176713 2.782408 2.749797 4.154685 4.174923 5.263610 6.267970 6.672552 0.000000 5.104249 4.817721 4.676540 1.107348 2.176607 2.176003 2.757708 2.776414 4.199185 4.134474 5.176603 6.479211 7.084199 1.767977 0.000000 6.319433 2.884979 5.218002 2.182833 1.108536 2.750400 2.172403 4.190972 2.798679 5.122644 4.108414 7.493522 7.647906 3.098823 2.560342 0.000000 6.140969 2.559887 5.516014 2.185783 1.110744 2.780377 2.171320 4.193503 2.704830 5.185609 4.183357 7.344227 7.308763 2.539118 3.102302 1.761112 0.000000 3.698145 5.049806 3.183516 2.180058 2.747108 1.108626 4.188357 2.175377 5.140587 2.777619 6.569713 4.822016 4.809837 2.556309 3.096848 3.042483 2.536587 0.000000 3.996400 5.260046 2.692218 2.183552 2.779459 1.110970 4.194041 2.174408 5.209435 2.687311 6.528321 5.064237 5.349089 3.100711 2.534683 2.539306 3.137288 1.767152 0.000000 7.336210 3.025520 7.138148 2.737149 2.180575 4.181555 1.110093 5.155542 2.144975 6.537456 2.898105 8.733427 9.022884 2.521833 3.019574 3.095426 2.575367 4.415179 4.729360 0.000000 7.561854 3.198345 6.958643 2.810919 2.180103 4.213119 1.107563 5.235186 2.166631 6.553354 2.702555 8.926844 9.346963 3.175989 2.576224 2.515535 3.093585 4.751110 4.388790 1.763844 0.000000 2.887072 6.980816 2.935679 2.745762 4.189864 2.188919 5.170237 1.111890 6.569967 2.133435 7.667870 4.216275 5.141648 3.027371 2.528610 4.427445 4.739866 3.104025 2.578791 5.281197 5.104787 0.000000 2.369744 6.866304 3.298710 2.815215 4.218495 2.191163 5.242863 1.111728 6.578570 2.159145 7.779110 3.822102 4.465101 2.575552 3.177607 4.761965 4.398625 2.527343 3.105094 5.097366 5.504512 1.770247 0.000000 10.705643 2.544122 9.993040 5.987838 4.679144 7.204803 3.486005 8.502401 2.158434 9.703213 1.100953 12.001651 12.083801 6.159490 6.182925 4.848412 4.788730 7.278848 7.331078 3.794797 3.770065 8.639273 8.664161 0.000000 10.124722 3.021772 9.310880 5.340863 4.209723 6.620624 2.940192 7.822104 2.159232 9.051965 1.098170 11.443634 11.713696 5.675211 5.239421 4.221811 4.718201 6.953708 6.630560 3.487933 2.696930 7.755589 8.108476 1.764142 0.000000 9.974391 3.174779 9.538460 5.222172 4.248901 6.639867 2.760036 7.728721 2.177552 9.076406 1.095397 11.356447 11.614525 5.202357 5.264162 4.693734 4.584224 6.870248 6.937545 2.702082 2.839344 7.739023 7.769628 1.771705 1.768694 0.000000 2.093672 10.183080 2.532017 6.477711 7.633499 5.113235 8.975604 4.025337 10.155446 2.626663 11.475445 1.104453 2.190693 6.729568 6.656605 7.643029 7.738916 5.244431 5.121494 9.148054 9.133880 4.328709 4.374670 12.311568 11.632813 11.698690 0.000000 1.992393 10.607557 3.737073 6.778828 8.047306 5.575720 9.287324 4.304627 10.528114 3.251161 11.827532 1.105138 2.199629 6.731377 7.044206 8.298233 8.062741 5.589697 5.928236 9.243061 9.527626 4.696281 4.177527 12.667268 12.108838 11.908587 1.820519 0.000000 3.396042 10.805395 4.030746 7.656586 8.591091 6.224124 10.014834 5.451942 11.009689 4.122498 12.442592 2.170916 1.096068 7.766956 8.159789 8.682909 8.356245 5.873877 6.367656 10.114013 10.430817 6.153490 5.527097 13.137439 12.780793 12.699422 2.599469 2.561756 0.000000 2.645764 9.501362 3.719979 6.418633 7.338962 5.105585 8.698254 4.418076 9.686587 3.413165 11.110113 2.172707 1.097387 6.372489 7.052629 7.600436 7.014046 4.612707 5.498379 8.683883 9.209917 5.294898 4.263805 11.785747 11.546062 11.298602 3.103169 2.571930 1.772745 0.000000 2.777058 9.172860 2.635234 6.228137 7.024553 4.734731 8.498990 4.253762 9.421627 2.933532 10.871779 2.169136 1.100876 6.487646 6.783126 7.026409 6.786615 4.340178 4.762717 8.708906 8.930676 5.060950 4.547596 11.542867 11.182243 11.207737 2.504537 3.111465 1.771157 1.768734 0.000000 2.7639275 0.1826405 0.1784143 -9.95069 -9.90601 -9.90264 -9.89399 -9.89365 -9.89271 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13236 0.85930 0.95037 0.87813 0.99192 1.20170 1.24610 0.14733 0.38127 0.46878 1.13246 0.85922 0.97579 0.84144 1.35394 0.99017 1.05930 0.43045 0.29832 0.23352 1.13244 0.85923 0.97301 0.83014 1.29778 1.08839 1.03040 0.42819 0.20106 0.37051 1.17428 0.81421 0.72339 0.61509 0.86856 0.89496 0.90053 0.04537 0.16055 0.16516 1.17427 0.81424 0.72263 0.61758 0.85135 0.89981 0.91621 0.04297 0.16169 0.17888 1.17427 0.81425 0.72325 0.61868 0.85400 0.90752 0.90389 0.05340 0.16154 0.17721 1.17425 0.81414 0.72671 0.63180 0.88145 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8.7822 1.0734 -13.8879 -6107.7315 -294.2710 -421.8195 0.0582 -424.0251 105.2032 -30.1830 -282.6007 -40.4663 -1262.7527 -1332.3444 -122.9305 -55.1267 -92.3703 15.9110 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 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,4,5,6,7,8,9,10,2,3,1/CRV:9.3,10.3,11.1,12.1/rA:31OO1O1CCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s1s3s8;s9;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.996756 0.000000 2.334739 7.889241 0.000000 4.944943 4.389687 4.438651 0.000000 6.264538 2.867097 5.378509 1.544338 0.000000 3.736670 5.303307 2.943146 1.544242 2.568984 0.000000 7.503667 2.446264 6.816976 2.565450 1.539903 3.943526 0.000000 2.400827 6.759120 2.477617 2.562852 3.943012 1.543096 5.128278 0.000000 8.820475 1.259617 7.923344 3.949251 2.581957 5.150255 1.532036 6.479023 0.000000 1.400479 7.820925 1.252880 3.922416 5.122192 2.554500 6.452849 1.520476 7.703432 0.000000 10.102141 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2.551239 3.095672 3.091761 2.579565 0.000000 4.093307 5.366687 2.674173 2.187034 2.822866 1.106086 4.247433 2.172784 5.312854 2.734283 6.663109 5.149929 5.703424 3.101707 2.530439 2.594316 3.173514 1.770495 0.000000 7.541905 3.076198 7.180713 2.786582 2.188617 4.238828 1.112618 5.234236 2.140443 6.645543 2.901204 8.961712 9.390598 2.564254 3.086340 3.098957 2.559647 4.453994 4.786330 0.000000 7.697742 3.224079 7.035216 2.842589 2.200657 4.271013 1.110149 5.299757 2.159016 6.655550 2.731359 9.073899 9.704033 3.183874 2.612885 2.542244 3.103097 4.801339 4.461313 1.763532 0.000000 2.828632 7.087414 3.008273 2.765502 4.223917 2.182881 5.219813 1.110129 6.650023 2.131117 7.762320 4.184706 5.205108 3.050457 2.543830 4.454731 4.767538 3.096127 2.559809 5.357208 5.156308 0.000000 2.460828 7.037815 3.286884 2.864440 4.285300 2.206561 5.321664 1.104719 6.703648 2.147651 7.902895 3.937712 4.545131 2.630676 3.217467 4.821679 4.463598 2.535733 3.104924 5.194882 5.573498 1.770300 0.000000 10.957016 2.592065 10.091429 6.054839 4.749117 7.314362 3.513941 8.607497 2.171244 9.865801 1.101389 12.281242 12.612775 6.192497 6.249309 4.947980 4.857705 7.389814 7.469660 3.753679 3.795829 8.725073 8.767484 0.000000 10.364429 3.019781 9.454788 5.449725 4.307339 6.760607 3.015303 7.966639 2.160599 9.241104 1.108069 11.694450 12.224457 5.765482 5.345736 4.323259 4.809529 7.092806 6.785574 3.535530 2.771279 7.880911 8.259806 1.790299 0.000000 10.115100 3.266374 9.561566 5.223443 4.262890 6.672391 2.751301 7.752920 2.190141 9.145400 1.104978 11.524341 11.990377 5.186362 5.249242 4.713617 4.618600 6.915853 6.983295 2.658555 2.774800 7.736096 7.805958 1.809284 1.780372 0.000000 2.124929 10.257844 2.442530 6.480825 7.636858 5.087230 8.996461 4.034731 10.214412 2.579655 11.547878 1.104323 2.188756 6.789530 6.625285 7.602977 7.766673 5.254486 5.013236 9.222028 9.141446 4.306273 4.449468 12.383468 11.701278 11.698430 0.000000 2.057248 11.037822 3.756269 6.981167 8.311349 5.767843 9.544615 4.421579 10.872199 3.282821 12.143104 1.101879 2.197417 7.017837 7.111979 8.494327 8.432798 5.928815 6.002242 9.568570 9.689217 4.636068 4.418008 13.009568 12.375843 12.137375 1.810612 0.000000 3.445720 11.413649 4.164910 7.941665 8.994990 6.516680 10.397677 5.584823 11.521685 4.219181 12.936628 2.171180 1.105976 8.036844 8.357045 9.103478 8.836422 6.275659 6.657505 10.483266 10.759383 6.185617 5.627945 13.664377 13.265360 13.072710 2.554149 2.538413 0.000000 2.721789 10.459031 4.036979 6.928955 8.032036 5.653578 9.339723 4.680636 10.497835 3.643149 11.875763 2.183729 1.103758 6.818393 7.438220 8.337747 7.814763 5.328542 6.074318 9.271623 9.768991 5.406753 4.422418 12.593619 12.304953 11.912330 3.106099 2.552065 1.790301 0.000000 2.798912 9.698171 2.897206 6.481217 7.393575 5.016163 8.838427 4.364641 9.877627 3.067895 11.326850 2.181217 1.102839 6.640959 7.022400 7.486392 7.158811 4.636595 5.152949 8.973934 9.279863 5.161655 4.503104 12.008559 11.683071 11.524037 2.511241 3.109816 1.788731 1.796044 0.000000 2.9993694 0.1719652 0.1682875 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= 161 161 161 161 161 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 32712 LenC2= 5477 LenP2D= 17833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.03D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.361635696477 -616.489855275299 -0.128219578822 -616.604707616817 -0.114852341518 -615.911447542140 0.693260074677 -616.671013175948 -0.759565633808 -616.732296240617 -0.061283064669 -616.739199519302 -0.006903278685 -616.739450620516 -0.000251101214 -616.739474742349 -0.000024121832 -616.739477673194 -0.000002930845 -616.739533462095 -0.000055788902 -616.739533527926 -0.000000065831 -616.739533514927 0.000000012999 -616.739533543679 -0.000000028752 -616.739533546519 -0.000000002840 -616.739533546603 -0.000000000084 -616.739533546629 -0.000000000027 -616.739533546626 0.000000000003 -616.739533547 18 6.143776799129e+02 -2.967912346424e+03 9.729359698503e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97896616e-02 -1.16206632e+00 -8.38531387e-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 8 8 8 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 1 0.000898821 -0.021552557 -0.000803218 -0.013560492 0.040409954 0.063050224 -0.001369316 0.070048174 0.001820024 0.000071733 0.003549069 0.003072927 -0.000532729 -0.001844930 0.002847539 0.001867546 0.003415399 -0.003104910 -0.008562902 0.002042748 -0.002234864 0.006706216 -0.004279269 -0.000389435 0.014828401 -0.037275877 -0.055292478 0.004062496 -0.058394133 -0.006222135 0.018086056 -0.000390846 0.003602503 -0.007060452 -0.004798659 -0.005794443 -0.000290667 0.006795952 0.008474395 -0.000130956 -0.001580479 0.001329405 -0.000322462 0.001060704 -0.001962433 -0.000086848 -0.000743609 -0.001199248 0.000295788 -0.000937128 -0.002838713 0.000346635 -0.001533189 -0.000217445 0.000057802 -0.002712915 -0.000550059 0.000918664 -0.000646559 0.000866382 0.002501618 -0.000209498 -0.000207499 0.000825063 0.002537909 0.001539308 -0.002168187 0.005890854 -0.000605044 -0.000358115 0.001329736 0.002474922 -0.001104414 0.002565456 -0.005995218 -0.002251749 -0.006129674 -0.003838622 -0.003052730 0.000979374 0.001040667 -0.005101444 0.005241921 0.001418823 -0.006306218 0.000838030 0.000017890 0.000199311 -0.005433522 0.001077409 0.000593531 0.001757563 -0.001376654 0.070048174 0.014814945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.751684405988 -616.751697004626 -0.000012598638 -616.751696885844 0.000000118781 -616.751697048592 -0.000000162748 -616.751697057471 -0.000000008878 -616.751697060250 -0.000000002779 -616.751697060313 -0.000000000063 -616.751697060320 -0.000000000007 -616.751697060 8 6.136915360235e+02 -2.939565096893e+03 9.592232196753e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 939524096 MDV= 843350234 LenX= 843350234 LenY= 843322237 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800426 -18.756573 -18.754785 -10.024603 -9.991382 -9.953948 -9.911270 -9.908716 -9.901772 -9.896025 -9.895024 -9.892772 -9.892771 -1.000855 -0.950165 -0.924540 -0.738766 -0.716464 -0.696457 -0.675981 -0.638887 -0.591018 -0.557809 -0.523169 -0.490314 -0.470486 -0.446855 -0.437656 -0.422427 -0.418056 -0.410932 -0.397208 -0.390574 -0.385928 -0.378022 -0.361361 -0.352597 -0.348876 -0.345316 -0.329754 -0.323358 -0.321109 -0.306846 -0.296050 -0.293663 -0.292655 -0.285531 -0.281303 -0.252528 -0.224076 -0.199076 -0.062183 -0.041606 0.055355 0.075144 0.079730 0.089291 0.102519 0.107435 0.110258 0.121136 0.130978 0.133666 0.142813 0.147264 0.153493 0.157791 0.163560 0.166690 0.170140 0.173745 0.180870 0.184512 0.195302 0.197099 0.208324 0.210966 0.213866 0.231993 0.238654 0.245930 0.248497 0.252486 0.258198 0.264008 0.265695 0.271585 0.289280 0.297016 0.300943 0.309211 0.313797 0.331599 0.335192 0.349813 0.363617 0.381434 0.394823 0.399972 0.420868 0.428332 0.435748 0.448560 0.455884 0.465036 0.470211 0.496937 0.508121 0.510414 0.514039 0.535239 0.568163 0.638239 0.665441 0.688840 0.729240 0.765691 0.787169 0.807848 0.815246 0.834371 0.845136 0.867785 0.875462 0.888698 0.891757 0.912491 0.930802 0.952768 0.982750 0.994238 0.995084 1.018099 1.024408 1.059806 1.073869 1.080240 1.086536 1.089913 1.112742 1.124895 1.154090 1.175428 1.192709 1.235871 1.237203 1.258931 1.302798 1.398854 1.506290 1.623751 1.661877 1.727258 22.391792 22.438772 22.487648 22.536065 22.591230 22.612010 22.613589 22.646162 22.675786 22.681574 41.508967 41.522373 41.546853 29.115892 29.117120 29.117278 15.957308 15.957656 15.959754 15.955850 15.956000 15.954841 15.958256 15.957957 15.957406 15.957390 2.485752 2.640787 2.814476 1.380144 1.489469 1.502686 1.448343 1.475505 1.562014 1.496867 1.242016 1.701610 1.637291 1.304623 0.896797 1.079327 1.524700 1.357410 1.239304 1.392121 1.646022 1.196288 1.328112 1.265105 1.311405 1.460569 1.386576 1.465302 1.393226 1.619482 1.472249 1.367802 1.370985 1.838126 1.072638 2.336986 2.411823 2.309122 2.017222 2.264328 2.166300 1.083937 1.016815 1.159552 1.044258 1.227178 1.171134 1.180137 1.132881 1.077680 1.341397 1.561981 0.998908 0.879242 1.173341 1.080563 1.055239 1.230655 1.279610 1.268531 1.375451 1.360476 2.062470 1.560447 1.427749 1.409921 1.162048 1.567414 1.610070 1.172728 1.255711 1.463059 1.344679 1.520191 1.499216 1.085445 1.534263 1.667301 1.731197 1.892366 1.518658 1.578775 2.065584 1.927177 1.937902 2.136441 1.922271 2.343396 1.723530 2.246033 2.126901 2.225128 1.540369 2.020640 2.892788 2.929812 2.080434 2.453339 2.089536 2.214082 2.319104 2.488233 2.635823 2.493187 2.337093 2.666663 2.732475 2.969570 2.804201 2.698478 2.784351 2.772801 3.008269 2.803299 2.957188 2.977145 2.800310 3.020933 2.989658 2.601698 2.848097 2.607086 2.567029 2.607997 2.614995 2.557241 2.663106 2.626852 2.592299 2.699593 2.758649 2.600544 2.769491 2.712804 2.776253 2.838666 2.833123 5.103090 5.038073 5.287765 57.410414 57.411041 57.406499 57.413581 57.410175 57.385070 57.380572 57.394094 57.379172 57.373112 105.849923 105.846597 105.841631 6.136915360235D+02 PT2180S 2018-03-29T08:34:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O 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 H -0.257271 -0.174615 -0.211142 -0.362117 -0.379616 -0.388010 -0.510198 -0.517728 0.220965 0.237640 -0.799885 -0.262308 -0.685965 0.192168 0.191098 0.213682 0.229712 0.209601 0.229358 0.236061 0.229852 0.231491 0.245729 0.254064 0.241636 0.236847 0.223885 0.218268 0.220742 0.227475 0.258580 0.00000 -9.95395 -9.91127 -9.90872 -9.90177 -9.89603 -9.89502 -9.89277 -9.89277 -1.00086 -0.95017 -0.92454 -0.73877 -0.71646 -0.69646 -0.67598 -0.63889 -0.59102 -0.55781 -0.52317 -0.49031 -0.47049 -0.44685 -0.43766 -0.42243 -0.41806 -0.41093 -0.39721 -0.39057 -0.38593 -0.37802 -0.36136 -0.35260 -0.34888 -0.34532 -0.32975 -0.32336 -0.32111 -0.30685 -0.29605 -0.29366 -0.29266 -0.28553 -0.28130 -0.25253 -0.22408 -0.19908 -0.06218 -0.04161 0.05535 0.07514 0.07973 0.08929 0.10252 0.10743 0.11026 0.12114 0.13098 0.13367 0.14281 0.14726 0.15349 0.15779 0.16356 0.16669 0.17014 0.17375 0.18087 0.18451 0.19530 0.19710 0.20832 0.21097 0.21387 0.23199 0.23865 0.24593 0.24850 0.25249 0.25820 0.26401 0.26569 0.27159 0.28928 0.29702 0.30094 0.30921 0.31380 0.33160 0.33519 0.34981 0.36362 0.38143 0.39482 0.39997 0.42087 0.42833 0.43575 0.44856 0.45588 0.46504 0.47021 0.49694 0.50812 0.51041 0.51404 0.53524 0.56816 0.63824 0.66544 0.68884 0.72924 0.76569 0.78717 0.80785 0.81525 0.83437 0.84514 0.86778 0.87546 0.88870 0.89176 0.91249 0.93080 0.95277 0.98275 0.99424 0.99508 1.01810 1.02441 1.05981 1.07387 1.08024 1.08654 1.08991 1.11274 1.12490 1.15409 1.17543 1.19271 1.23587 1.23720 1.25893 1.30280 1.39885 1.50629 1.62375 1.66188 1.72726 22.39179 22.43877 22.48765 22.53607 22.59123 22.61201 22.61359 22.64616 22.67579 22.68157 41.50897 41.52237 41.54685 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80043 -18.75657 -18.75478 -10.02460 -9.99138 -9.95395 -9.91127 -9.90872 -9.90177 -9.89603 -9.89502 -9.89277 -9.89277 -1.00086 -0.95017 -0.92454 -0.73877 -0.71646 -0.69646 -0.67598 -0.63889 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85925 0.95301 0.89733 0.97375 1.18426 1.25044 0.15495 0.38752 0.47524 1.13255 0.85915 0.97821 0.86774 1.35353 0.99678 1.01301 0.44762 0.28985 0.27232 1.13253 0.85916 0.97611 0.85482 1.30673 1.05245 1.01830 0.44890 0.21544 0.37956 1.17430 0.81423 0.72256 0.62335 0.86126 0.89033 0.90160 0.04569 0.15445 0.16787 1.17428 0.81425 0.72342 0.61890 0.84360 0.89781 0.92136 0.04111 0.14877 0.18731 1.17428 0.81426 0.72346 0.62046 0.84441 0.90423 0.91175 0.04980 0.14694 0.18940 1.17428 0.81415 0.72664 0.63953 0.87209 0.90046 0.90388 0.07734 0.19191 0.19725 1.17424 0.81416 0.72536 0.65173 0.85584 0.90926 0.92107 0.07938 0.17717 0.20280 1.17472 0.81391 0.79579 0.35161 0.92918 0.73271 0.75975 0.04582 0.09124 0.08593 1.17469 0.81391 0.80706 0.26129 0.86280 0.84633 0.70990 0.04201 0.06414 0.17279 1.17421 0.81428 0.72778 0.71340 0.88514 0.91884 0.92984 0.16491 0.20735 0.23523 1.17445 0.81421 0.75073 0.60507 0.70523 0.94223 0.92564 0.07314 0.16699 0.10616 1.17423 0.81440 0.72815 0.67320 0.92242 0.93429 0.86089 0.21182 0.22728 0.11639 0.51375 0.29900 0.51366 0.30000 0.51211 0.27508 0.51090 0.26273 0.51282 0.27792 0.51090 0.25948 0.50574 0.26071 0.50841 0.26323 0.50598 0.25716 0.50872 0.24604 0.50530 0.23868 0.50193 0.25793 0.50704 0.26219 0.51034 0.25617 0.51613 0.26192 0.50713 0.27690 0.50871 0.26503 0.50843 0.24142 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 O O O 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 H -0.268167 -0.210771 -0.244005 -0.355643 -0.370815 -0.378995 -0.497516 -0.511012 0.219341 0.245088 -0.770971 -0.263827 -0.663083 0.187249 0.186342 0.212808 0.226363 0.209262 0.229622 0.233548 0.228356 0.236864 0.245241 0.256018 0.240136 0.230772 0.233483 0.221949 0.215967 0.226253 0.250144 0.00000 -1.59858485e-01 -1.36536677e+00 -8.98736000e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4063 -3.4704 -2.2844 4.1746 -64.1859 -84.9551 -82.2843 -6.2631 -11.6619 -3.1638 12.9559 -7.8133 -5.1426 -6.2631 -11.6619 -3.1638 -55.8801 26.5719 -17.9385 17.1858 -36.1713 -51.1812 -18.4817 7.1809 -1.7398 -14.5781 -6452.1731 -310.9359 -346.7769 -118.0437 -399.2582 77.8122 -40.0298 -234.9995 -41.9892 -1372.9189 -1387.1451 -113.1554 -83.0311 -85.3578 3.9675 0 -616.7516971 4.692E-9 1.022E-5 9.6323733,-5.8090042,-3.8233691,-4.656455,-8.670325,-2.3521809 C01 [X(C10H18O3)] -0.1598585 -1.3653668 -0.898736 @ -0.000011046 -0.000000255 -0.000017736 0.000001398 0.000012100 0.000019027 -0.000006731 -0.000009008 0.000002471 0.000001186 -0.000011111 -0.000004681 0.000016161 0.000002774 -0.000004613 0.000001635 0.000008583 0.000008488 -0.000007006 0.000008468 0.000042172 -0.000019933 0.000008345 -0.000002526 -0.000007997 -0.000026282 -0.000045008 0.000027164 0.000004249 -0.000007015 0.000006080 0.000016889 0.000012036 0.000013834 0.000004295 0.000000635 0.000002588 0.000010825 0.000017535 -0.000001453 0.000001664 -0.000001666 0.000001912 0.000001608 0.000002717 0.000000145 -0.000002684 0.000006510 -0.000005015 -0.000000234 0.000001493 0.000000837 -0.000001248 -0.000002223 -0.000000965 -0.000000880 -0.000000671 0.000002525 -0.000002214 -0.000012947 0.000000597 0.000002586 -0.000005902 0.000001011 -0.000001733 0.000000824 0.000001578 -0.000002461 0.000002239 -0.000009645 -0.000001194 0.000002353 -0.000002821 -0.000012525 0.000003098 0.000002124 -0.000001708 0.000004895 0.000002448 0.000001398 -0.000001065 0.000003206 -0.000002989 0.000002008 -0.000003789 -0.000004125 -0.000005620 -0.000003824 0.000001852 -0.000006727 -0.000006206 -0.000004983 -0.000010103 168.10519999999997 AuxInfo=1/0/N:13,11,12,4,5,6,7,8,9,10,2,3,1/CRV:9.3,10.3,11.1,12.1/rA:31OO1O1CCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s1s3s8;s9;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000284869 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,11,12,4,5,6,7,8,9,10,2,3,1/CRV:9.3,10.3,11.1,12.1/rA:31OO1O1CCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s1s3s8;s9;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16483.inp" -scrdir="/scratch/" chk=000284869-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284869 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 16 16 16 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 1 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 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 1.0078250 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000032 0.078472 0.030886 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.143917e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.8986679884 166 384 166 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,4,5,6,7,8,9,10,2,3,1/CRV:9.3,10.3,11.1,12.1/rA:31OO1O1CCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s1s3s8;s9;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.996756 0.000000 2.334739 7.889240 0.000000 4.944944 4.389687 4.438651 0.000000 6.264538 2.867096 5.378509 1.544338 0.000000 3.736670 5.303307 2.943146 1.544242 2.568984 0.000000 7.503667 2.446263 6.816976 2.565449 1.539902 3.943525 0.000000 2.400827 6.759120 2.477617 2.562853 3.943013 1.543096 5.128278 0.000000 8.820475 1.259617 7.923343 3.949250 2.581956 5.150255 1.532036 6.479023 0.000000 1.400478 7.820925 1.252880 3.922417 5.122193 2.554501 6.452849 1.520476 7.703432 0.000000 10.102141 2.434288 9.301437 5.162200 3.961914 6.495492 2.599909 7.724329 1.526639 9.025920 0.000000 1.497079 10.202368 2.770402 6.317835 7.548725 4.984575 8.865889 3.795461 10.124518 2.465147 11.452583 0.000000 2.490705 10.403141 3.356941 6.874792 7.949729 5.477861 9.330857 4.540100 10.474524 3.244442 11.877236 1.531324 0.000000 5.004980 4.747042 4.971201 1.110708 2.180985 2.183219 2.803404 2.779579 4.215582 4.230909 5.323897 6.448914 6.939125 0.000000 5.163819 4.888889 4.717460 1.110906 2.184366 2.179252 2.791239 2.801665 4.249800 4.180827 5.251818 6.544848 7.317686 1.777729 0.000000 6.498777 2.917782 5.242997 2.184432 1.107428 2.794374 2.173131 4.242791 2.845514 5.225850 4.200293 7.673044 8.112236 3.098879 2.552252 0.000000 6.390652 2.670902 5.495426 2.187599 1.106257 2.817085 2.169431 4.241555 2.778505 5.285166 4.268398 7.611547 7.797990 2.538369 3.103146 1.765280 0.000000 3.929711 5.193886 3.109792 2.181318 2.786993 1.107841 4.232102 2.178783 5.251845 2.838747 6.691713 5.060341 5.235610 2.551239 3.095672 3.091760 2.579565 0.000000 4.093308 5.366687 2.674172 2.187034 2.822867 1.106086 4.247433 2.172785 5.312854 2.734284 6.663109 5.149928 5.703424 3.101708 2.530439 2.594315 3.173514 1.770495 0.000000 7.541906 3.076198 7.180713 2.786583 2.188617 4.238828 1.112619 5.234237 2.140443 6.645544 2.901205 8.961712 9.390598 2.564254 3.086340 3.098957 2.559647 4.453994 4.786330 0.000000 7.697742 3.224079 7.035216 2.842588 2.200657 4.271012 1.110149 5.299757 2.159016 6.655550 2.731359 9.073899 9.704033 3.183874 2.612885 2.542244 3.103096 4.801339 4.461313 1.763533 0.000000 2.828632 7.087414 3.008272 2.765502 4.223917 2.182881 5.219813 1.110129 6.650023 2.131117 7.762320 4.184706 5.205108 3.050457 2.543830 4.454730 4.767538 3.096127 2.559809 5.357208 5.156309 0.000000 2.460828 7.037814 3.286885 2.864440 4.285300 2.206561 5.321664 1.104718 6.703647 2.147652 7.902894 3.937713 4.545132 2.630676 3.217466 4.821678 4.463597 2.535733 3.104924 5.194881 5.573498 1.770300 0.000000 10.957016 2.592065 10.091429 6.054839 4.749116 7.314362 3.513941 8.607498 2.171244 9.865802 1.101389 12.281242 12.612775 6.192497 6.249309 4.947981 4.857705 7.389815 7.469660 3.753679 3.795829 8.725073 8.767484 0.000000 10.364429 3.019780 9.454787 5.449724 4.307339 6.760606 3.015303 7.966640 2.160599 9.241104 1.108069 11.694450 12.224457 5.765482 5.345736 4.323260 4.809528 7.092805 6.785574 3.535530 2.771279 7.880911 8.259806 1.790299 0.000000 10.115101 3.266374 9.561566 5.223443 4.262890 6.672391 2.751301 7.752921 2.190141 9.145400 1.104978 11.524341 11.990378 5.186362 5.249243 4.713617 4.618600 6.915854 6.983296 2.658556 2.774800 7.736096 7.805958 1.809284 1.780372 0.000000 2.124928 10.257843 2.442530 6.480825 7.636858 5.087230 8.996461 4.034730 10.214411 2.579654 11.547878 1.104323 2.188756 6.789530 6.625284 7.602976 7.766672 5.254485 5.013236 9.222028 9.141446 4.306273 4.449469 12.383468 11.701278 11.698431 0.000000 2.057248 11.037821 3.756269 6.981168 8.311350 5.767844 9.544615 4.421578 10.872199 3.282821 12.143104 1.101879 2.197418 7.017838 7.111979 8.494327 8.432798 5.928815 6.002242 9.568570 9.689217 4.636068 4.418008 13.009568 12.375843 12.137376 1.810613 0.000000 3.445719 11.413649 4.164910 7.941664 8.994990 6.516680 10.397676 5.584822 11.521684 4.219180 12.936627 2.171180 1.105976 8.036843 8.357044 9.103477 8.836421 6.275659 6.657505 10.483266 10.759383 6.185616 5.627945 13.664377 13.265359 13.072710 2.554149 2.538413 0.000000 2.721788 10.459031 4.036980 6.928956 8.032036 5.653578 9.339723 4.680636 10.497835 3.643149 11.875763 2.183730 1.103759 6.818393 7.438220 8.337747 7.814763 5.328542 6.074319 9.271624 9.768992 5.406753 4.422419 12.593620 12.304953 11.912331 3.106099 2.552065 1.790300 0.000000 2.798912 9.698171 2.897207 6.481217 7.393576 5.016163 8.838427 4.364641 9.877627 3.067895 11.326850 2.181217 1.102838 6.640960 7.022400 7.486392 7.158811 4.636596 5.152949 8.973934 9.279862 5.161655 4.503105 12.008560 11.683071 11.524038 2.511241 3.109816 1.788731 1.796043 0.000000 C10H18O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,11,12,4,5,6,7,8,9,10,2,3,1/CRV:9.3,10.3,11.1,12.1/rA:31OO1O1CCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s2s7;s1s3s8;s9;s1;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9993698 0.1719652 0.1682875 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= 6555 NPrTT= 32712 LenC2= 5477 LenP2D= 17833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.03D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.371660064162 -616.489678023911 -0.118017959749 -616.566063547889 -0.076385523978 -616.036994500013 0.529069047876 -616.712279649607 -0.675285149594 -616.747002575761 -0.034722926154 -616.751090698341 -0.004088122580 -616.751661286115 -0.000570587774 -616.751676414347 -0.000015128232 -616.751672393991 0.000004020355 -616.751672440289 -0.000000046297 -616.751672454229 -0.000000013941 -616.751672510856 -0.000000056626 -616.751672516253 -0.000000005398 -616.751672516689 -0.000000000436 -616.751672516717 -0.000000000028 -616.751672516718 -0.000000000002 -616.751672517 17 6.136916069701e+02 -2.939565209287e+03 9.592232618116e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408384. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.11D-15 1.04D-09 XBig12= 1.33D+02 4.38D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.11D-15 1.04D-09 XBig12= 7.58D+01 1.87D+00. 93 vectors produced by pass 2 Test12= 6.11D-15 1.04D-09 XBig12= 1.21D-01 3.63D-02. 93 vectors produced by pass 3 Test12= 6.11D-15 1.04D-09 XBig12= 4.77D-05 9.43D-04. 43 vectors produced by pass 4 Test12= 6.11D-15 1.04D-09 XBig12= 2.82D-09 4.77D-06. 3 vectors produced by pass 5 Test12= 6.11D-15 1.04D-09 XBig12= 1.75D-13 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 418 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.224 3.025 107.070 -4.059 3.148 91.242 184.902 -0.050 206.837 -8.256 18.817 161.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1093.200S 2018-03-29T08:39:10.000+02:00 -18.80042 -18.75657 -18.75478 -10.02460 -9.99138 -9.95395 -9.91127 -9.90872 -9.90177 -9.89603 -9.89502 -9.89277 -9.89277 -1.00086 -0.95016 -0.92454 -0.73877 -0.71646 -0.69646 -0.67598 -0.63889 -0.59102 -0.55781 -0.52317 -0.49031 -0.47049 -0.44685 -0.43766 -0.42243 -0.41805 -0.41093 -0.39721 -0.39057 -0.38593 -0.37802 -0.36136 -0.35260 -0.34888 -0.34532 -0.32975 -0.32336 -0.32111 -0.30685 -0.29605 -0.29366 -0.29266 -0.28553 -0.28130 -0.25253 -0.22408 -0.19907 -0.06219 -0.04161 0.05536 0.07515 0.07973 0.08929 0.10252 0.10744 0.11026 0.12114 0.13097 0.13367 0.14282 0.14726 0.15350 0.15777 0.16356 0.16669 0.17014 0.17375 0.18087 0.18451 0.19530 0.19710 0.20833 0.21096 0.21387 0.23200 0.23866 0.24593 0.24850 0.25250 0.25819 0.26401 0.26565 0.27159 0.28928 0.29701 0.30094 0.30921 0.31380 0.33160 0.33519 0.34982 0.36362 0.38143 0.39482 0.39999 0.42087 0.42834 0.43574 0.44855 0.45588 0.46504 0.47020 0.49693 0.50813 0.51042 0.51404 0.53522 0.56818 0.63824 0.66544 0.68884 0.72925 0.76567 0.78717 0.80782 0.81521 0.83437 0.84512 0.86777 0.87546 0.88870 0.89175 0.91248 0.93081 0.95277 0.98274 0.99424 0.99508 1.01810 1.02441 1.05981 1.07387 1.08024 1.08654 1.08991 1.11274 1.12489 1.15409 1.17543 1.19270 1.23588 1.23720 1.25893 1.30280 1.39884 1.50629 1.62378 1.66186 1.72724 22.39179 22.43877 22.48765 22.53607 22.59123 22.61201 22.61359 22.64616 22.67579 22.68158 41.50897 41.52237 41.54686 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 O O O 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 H -0.268181 -0.210773 -0.244020 -0.355589 -0.370813 -0.378998 -0.497495 -0.511021 0.219324 0.245117 -0.770948 -0.263803 -0.663082 0.187235 0.186322 0.212812 0.226346 0.209257 0.229629 0.233540 0.228356 0.236871 0.245253 0.256009 0.240130 0.230766 0.233475 0.221940 0.215961 0.226239 0.250142 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.268181 -0.210773 -0.244020 0.017968 0.068346 0.059888 -0.035600 -0.028898 0.219324 0.245117 -0.044044 0.191612 0.029259 0.00000 1.89205269e-01 -1.58285409e+00 -3.95473672e-01 1.55224169e+02 3.02543023e+00 1.07069635e+02 -4.05932306e+00 3.14775933e+00 9.12418931e+01 -18.4736 -4.0750 -0.0007 -0.0003 0.0001 7.8354 11.8314 22.9680 33.9933 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.8304 22.5379 33.3056 48.5461 58.6675 71.6544 85.6022 101.4263 116.6434 131.6254 148.9960 187.8597 206.9156 256.6497 312.5823 362.0196 386.6437 424.9811 459.0860 474.9856 570.8510 586.6011 662.0509 714.2283 737.4635 783.5647 800.0803 814.4357 824.5682 892.2275 901.1462 943.3565 977.7695 1007.1181 1029.2893 1049.3754 1080.2137 1087.8109 1092.4172 1098.0749 1122.1561 1143.7162 1156.8527 1167.3011 1216.8832 1232.7851 1263.4349 1278.4744 1283.6286 1287.8517 1294.6417 1331.0854 1353.9344 1359.8458 1364.8181 1368.2269 1389.7792 1430.0158 1441.8355 1443.2952 1455.7895 1457.5208 1462.5181 1462.8084 1470.0905 1484.2759 1484.7697 1636.5716 1641.7503 2947.1381 2950.2183 2975.7144 2979.6997 2988.3315 2992.0733 2994.1328 2994.6364 2998.8641 3027.9128 3040.9861 3055.8886 3066.4307 3068.5464 3087.1359 3091.7078 3117.6357 3118.6743 3.6612 3.6043 2.9699 4.2494 2.2062 2.4559 1.3017 2.6656 1.9756 2.4696 3.0289 5.3813 1.3265 2.6118 2.9375 3.6299 3.8893 2.9680 2.1918 2.8084 3.5476 3.5264 3.9394 1.1093 1.2074 2.2431 1.4225 1.6973 2.8365 3.6934 1.3772 2.0457 1.3080 2.8378 3.6740 3.2049 2.0129 3.9445 2.0468 2.0226 1.9233 1.8478 1.6869 2.0689 1.4017 1.4231 1.2289 1.1192 1.1443 1.2074 1.2204 1.5600 1.3611 1.6415 1.6536 1.2482 1.2324 1.0931 1.0865 1.0658 1.0578 1.0893 1.0476 1.0669 1.0883 1.0945 1.0542 7.8293 9.0190 1.0601 1.0611 1.0654 1.0383 1.0720 1.0361 1.0670 1.0818 1.0939 1.0593 1.0972 1.1015 1.0950 1.1005 1.0975 1.1033 1.1059 1.1005 0.0000 0.0011 0.0019 0.0059 0.0045 0.0074 0.0056 0.0162 0.0158 0.0252 0.0396 0.1119 0.0335 0.1014 0.1691 0.2803 0.3426 0.3158 0.2722 0.3733 0.6811 0.7149 1.0173 0.3334 0.3869 0.8114 0.5365 0.6633 1.1363 1.7323 0.6589 1.0726 0.7367 1.6959 2.2933 2.0793 1.3839 2.7501 1.4392 1.4369 1.4269 1.4241 1.3302 1.6609 1.2230 1.2743 1.1558 1.0778 1.1109 1.1799 1.2052 1.6285 1.4701 1.7884 1.8148 1.3767 1.4024 1.3171 1.3307 1.3081 1.3209 1.3634 1.3203 1.3451 1.3858 1.4206 1.3693 12.3549 14.3226 5.4248 5.4414 5.5583 5.4314 5.6402 5.4650 5.6359 5.7161 5.7962 5.7222 5.9782 6.0605 6.0665 6.1052 6.1626 6.2138 6.3331 6.3065 0.6338 3.7041 0.2142 0.6237 0.5858 0.6259 0.3396 0.6627 0.9543 2.8758 5.0709 0.7388 6.7990 3.8060 11.7525 7.5488 4.7649 2.5880 0.3016 2.8136 2.7110 6.6894 5.6845 11.1184 3.8303 9.1200 1.9344 1.5241 2.0429 9.1338 3.5956 13.7933 3.8854 19.4583 69.8647 0.5451 24.3817 15.6127 62.3553 3.2026 85.4329 146.4892 31.5241 12.6917 7.6058 121.0110 1.8408 4.0875 0.9733 1.7994 2.6738 83.9085 4.4020 3.2956 13.6465 57.1763 22.7064 21.9693 21.5094 19.6275 17.6244 12.9059 13.4685 0.3639 1.3989 19.0878 16.6678 89.3767 166.7664 9.5752 35.9579 5.3861 4.7233 2.9200 18.2231 56.0451 22.4682 3.3181 33.2911 0.5441 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