Gaussian 09 GINC-KIMIK2028 CBGUSER 000276384 EM64L-G09RevD.01 26-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 164.12309999999997 0 1 AuxInfo=1/0/N:7,12,6,8,13,11,5,9,10,4,3,2,1/CRV:5.2,7.3,8.3,9.3,10.1,12.2/rA:25NN2NN1C3CCCC3C3CCC2HHHHHHHHHHHH/rB:s1;;;;s5;s6;s7;s2s5s8;s1s3s5;s1;s11;s4s12;s6;s6;s7;s7;s8;s8;s11;s11;s3;s3;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10366.inp" -scrdir="/scratch/" chk=000276384.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 000276384 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 2 10 11 9 10 22 23 13 6 9 10 7 14 15 8 16 17 9 18 19 12 20 21 13 24 25 1.3744 1.4225 1.4715 1.3507 1.4228 1.0184 1.0183 1.1555 1.4819 1.4479 1.3871 1.5628 1.1044 1.105 1.5589 1.1013 1.1015 1.4863 1.1058 1.1052 1.544 1.118 1.1172 1.4502 1.1201 1.1151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 10 1 10 10 22 6 6 9 5 5 5 7 7 14 6 6 6 8 8 16 7 7 7 9 9 18 2 2 5 1 1 3 1 1 1 12 12 20 11 11 11 13 13 24 1 1 1 2 3 3 3 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 10 11 11 9 22 23 23 9 10 10 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 5 8 8 3 5 5 12 20 21 20 21 21 13 24 25 24 25 25 112.2143 120.4184 127.1589 105.0648 111.4347 112.2512 108.9191 111.2461 142.7793 105.9743 104.1016 112.0766 111.8227 110.9911 110.9216 107.0035 109.0522 110.2265 110.2125 110.2279 110.217 106.8903 103.576 111.6216 111.7083 111.6232 111.8352 106.5941 111.3157 136.6631 112.0207 120.4803 105.3753 133.9027 110.5644 109.0155 108.7762 109.9911 111.0565 107.3553 111.0563 109.5117 110.6205 110.2202 110.1355 105.1359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 4 4 13 13 12 12 21 21 -1 -2 180.2556 estimate D2E/DX2|estimate D2E/DX2 180.2444 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 10 11 2 2 11 11 2 2 2 10 10 10 1 1 22 22 23 23 9 9 9 10 10 10 6 6 10 10 6 6 9 9 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 7 7 18 18 19 19 1 1 1 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 2 2 10 10 10 10 11 11 11 11 11 11 9 9 10 10 10 10 6 6 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 9 9 3 5 3 5 12 20 21 12 20 21 5 8 1 5 1 5 7 14 15 7 14 15 2 8 2 8 1 3 1 3 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 2 5 2 5 2 5 13 24 25 13 24 25 13 24 25 2.4313 177.5496 -177.3702 -2.2673 7.9131 -176.9839 -77.6968 43.3348 160.1047 96.63 -142.3384 -25.5684 -1.6518 178.6189 154.2638 -19.1765 -83.2583 103.3014 0.3933 120.4239 -119.4215 -179.8631 -59.8325 60.3221 -179.8503 -0.0507 0.3111 -179.8893 -178.6235 -4.4839 1.1279 175.2675 -0.5848 120.5515 -121.6989 -121.3457 -0.2094 117.5403 119.8379 -119.0258 -1.2762 0.5535 -119.6784 121.0825 -120.582 119.1861 -0.053 121.6648 1.4329 -117.8062 179.4109 -0.317 -60.3583 119.9137 58.968 -120.76 -175.8462 62.1927 -53.2315 63.7032 -58.2579 -173.682 -54.9948 -176.9559 67.62 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4870 LenP2D= 16803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.16D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00178 0.00188 0.00283 0.00547 0.00917 0.01147 0.01608 0.01929 0.02053 0.03314 0.03536 0.03823 0.04459 0.04642 0.04986 0.05258 0.05424 0.05801 0.05968 0.06032 0.06146 0.07328 0.07542 0.07741 0.07832 0.08045 0.09231 0.09340 0.10970 0.12500 0.13232 0.15518 0.16004 0.16233 0.21349 0.21842 0.21918 0.23334 0.24047 0.24472 0.24865 0.25700 0.26295 0.28270 0.29519 0.31592 0.31933 0.31968 0.32205 0.32736 0.33011 0.33121 0.33134 0.33276 0.33563 0.33629 0.33961 0.34349 0.37248 0.38186 0.40462 0.43380 0.44657 0.45720 0.47509 0.52233 0.53155 1.29772 RFO step: Lambda=-1.76780059D-08. 1 2 3 0.00149698 0.00000148 0.00000000 0.00000102 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.69391 2.65035 2.75028 2.56605 2.64315 1.92106 1.92389 2.25577 2.85603 2.69297 2.64965 2.98230 2.09069 2.09616 2.97093 2.08920 2.08660 2.85245 2.09320 2.08646 2.95326 2.08108 2.08859 2.77832 2.08869 2.09042 1.96526 2.06626 2.23657 1.78131 2.04715 2.10213 2.03067 1.94487 2.49753 1.83905 1.77167 2.00144 1.95081 1.93817 1.93287 1.86919 1.87170 1.89540 1.95634 1.89922 1.96022 1.87956 1.77248 1.94061 1.95994 1.93362 1.98512 1.87274 1.99064 2.34073 1.95017 2.12732 1.84850 2.30594 1.93842 1.87381 1.93045 1.91910 1.91813 1.88263 1.95773 1.89265 1.91081 1.91647 1.90661 1.87785 3.11663 3.13609 0.00387 2.97483 3.08487 -0.00578 0.13440 -2.95626 -1.54706 0.55150 2.60139 1.39385 -2.79077 -0.74088 -0.00046 3.07291 -3.08146 -0.00593 0.54966 -2.65800 0.26597 2.35679 -1.79478 -2.95306 -0.86224 1.26937 3.09044 0.00156 -0.00296 -3.09184 -3.06180 0.13812 0.00504 -3.07823 -0.42728 1.62238 -2.58639 -2.56239 -0.51274 1.56169 1.64636 -2.58717 -0.51275 0.42789 -1.62969 2.55486 -1.61927 2.60634 0.50771 2.58462 0.52704 -1.57159 2.93924 -0.26941 -1.28133 1.79320 0.82982 -2.37884 -3.11226 1.05146 -0.99274 1.09944 -1.02003 -3.06423 -0.97040 -3.08987 1.14912 0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00011 -0.00005 -0.00002 0.00001 0.00007 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00002 0.00003 -0.00003 -0.00002 0.00005 -0.00001 -0.00016 -0.00010 -0.00001 0.00004 -0.00003 0.00001 -0.00001 -0.00008 0.00007 -0.00002 0.00004 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00005 0.00003 -0.00005 0.00005 0.00003 0.00000 0.00004 -0.00003 0.00002 0.00003 -0.00004 0.00015 -0.00022 0.00001 0.00006 0.00002 -0.00003 -0.00005 0.00016 0.00002 -0.00011 0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00008 -0.00003 0.00011 -0.00001 -0.00280 -0.00278 -0.00294 -0.00282 -0.00280 -0.00296 0.00001 0.00001 -0.00013 0.00002 0.00045 0.00060 -0.00021 -0.00029 -0.00028 0.00038 0.00031 0.00031 0.00034 0.00034 -0.00003 -0.00003 -0.00054 -0.00068 0.00003 -0.00010 0.00003 0.00003 0.00006 0.00014 0.00014 0.00017 0.00012 0.00012 0.00015 0.00015 0.00024 0.00022 0.00014 0.00024 0.00021 0.00013 0.00022 0.00020 -0.00030 -0.00030 -0.00039 -0.00039 -0.00035 -0.00035 0.00026 0.00032 0.00027 0.00040 0.00047 0.00042 0.00039 0.00045 0.00041 0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00008 -0.00001 0.00001 0.00006 -0.00001 -0.00003 0.00000 0.00001 0.00004 -0.00003 0.00014 0.00015 0.00010 0.00005 -0.00001 -0.00002 0.00003 -0.00007 0.00008 -0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00005 -0.00003 -0.00003 0.00005 -0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00002 0.00004 0.00007 -0.00002 0.00006 -0.00008 -0.00007 0.00003 -0.00003 0.00001 0.00004 0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00026 0.00008 -0.00007 -0.00019 -0.00033 0.00002 -0.00005 0.00001 0.00030 0.00023 0.00029 0.00003 0.00029 -0.00075 -0.00057 -0.00164 -0.00145 -0.00022 -0.00025 -0.00027 0.00029 0.00026 0.00025 0.00024 0.00005 -0.00008 -0.00027 -0.00042 -0.00058 0.00008 -0.00008 0.00032 0.00041 0.00035 0.00039 0.00047 0.00042 0.00042 0.00051 0.00045 -0.00029 -0.00027 -0.00025 -0.00034 -0.00032 -0.00030 -0.00032 -0.00030 -0.00028 -0.00010 0.00015 -0.00012 0.00013 -0.00017 0.00009 0.00008 0.00005 0.00007 0.00011 0.00008 0.00009 0.00016 0.00014 0.00015 0.00012 -0.00006 0.00000 0.00004 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00005 0.00000 0.00006 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00010 -0.00003 0.00003 0.00005 0.00002 0.00000 -0.00003 -0.00001 0.00009 -0.00003 -0.00002 0.00005 0.00010 0.00010 -0.00004 -0.00001 0.00002 -0.00015 0.00015 -0.00003 0.00003 -0.00001 0.00002 0.00002 -0.00004 0.00005 -0.00004 -0.00001 0.00003 -0.00008 0.00006 -0.00008 0.00005 0.00001 0.00003 0.00002 -0.00004 -0.00002 0.00005 -0.00001 0.00022 -0.00024 0.00008 -0.00002 -0.00004 0.00000 -0.00007 0.00016 0.00006 -0.00008 0.00001 -0.00007 -0.00003 0.00000 0.00004 0.00027 0.00016 -0.00010 -0.00008 -0.00034 -0.00278 -0.00282 -0.00293 -0.00252 -0.00257 -0.00267 0.00004 0.00030 -0.00088 -0.00054 -0.00119 -0.00085 -0.00044 -0.00054 -0.00055 0.00067 0.00057 0.00056 0.00058 0.00038 -0.00010 -0.00030 -0.00096 -0.00125 0.00012 -0.00018 0.00035 0.00043 0.00041 0.00053 0.00061 0.00059 0.00055 0.00063 0.00061 -0.00014 -0.00003 -0.00003 -0.00020 -0.00009 -0.00009 -0.00019 -0.00008 -0.00008 -0.00040 -0.00014 -0.00051 -0.00025 -0.00052 -0.00026 0.00034 0.00037 0.00034 0.00051 0.00054 0.00051 0.00056 0.00059 0.00055 2.69403 2.65029 2.75028 2.56609 2.64319 1.92108 1.92391 2.25577 2.85602 2.69292 2.64966 2.98236 2.09069 2.09615 2.97096 2.08919 2.08660 2.85247 2.09321 2.08644 2.95316 2.08105 2.08863 2.77837 2.08871 2.09042 1.96523 2.06625 2.23666 1.78127 2.04714 2.10218 2.03077 1.94496 2.49749 1.83904 1.77169 2.00129 1.95097 1.93813 1.93290 1.86918 1.87173 1.89542 1.95631 1.89927 1.96018 1.87955 1.77251 1.94053 1.96000 1.93354 1.98517 1.87275 1.99066 2.34075 1.95014 2.12729 1.84855 2.30593 1.93864 1.87357 1.93053 1.91908 1.91809 1.88263 1.95766 1.89281 1.91086 1.91639 1.90662 1.87778 3.11660 3.13609 0.00391 2.97510 3.08503 -0.00588 0.13431 -2.95660 -1.54984 0.54868 2.59847 1.39133 -2.79334 -0.74355 -0.00042 3.07321 -3.08234 -0.00647 0.54847 -2.65885 0.26553 2.35625 -1.79532 -2.95239 -0.86167 1.26994 3.09102 0.00194 -0.00306 -3.09214 -3.06276 0.13686 0.00516 -3.07841 -0.42693 1.62281 -2.58598 -2.56186 -0.51212 1.56227 1.64691 -2.58654 -0.51214 0.42775 -1.62972 2.55484 -1.61947 2.60625 0.50762 2.58443 0.52696 -1.57168 2.93884 -0.26956 -1.28184 1.79294 0.82930 -2.37910 -3.11192 1.05183 -0.99240 1.09995 -1.01949 -3.06372 -0.96984 -3.08928 1.14967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.005558 0.001497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.521036e-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 1 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 2 10 11 9 10 22 23 13 6 9 10 7 14 15 8 16 17 9 18 19 12 20 21 13 24 25 1.4256 1.4025 1.4554 1.3579 1.3987 1.0166 1.0181 1.1937 1.5113 1.4251 1.4021 1.5782 1.1063 1.1092 1.5722 1.1056 1.1042 1.5095 1.1077 1.1041 1.5628 1.1013 1.1052 1.4702 1.1053 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 10 1 10 10 22 6 6 9 5 5 5 7 7 14 6 6 6 8 8 16 7 7 7 9 9 18 2 2 5 1 1 3 1 1 1 12 12 20 11 11 11 13 13 24 1 1 1 2 3 3 3 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 10 11 11 9 22 23 23 9 10 10 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 5 8 8 3 5 5 12 20 21 20 21 21 13 24 25 24 25 25 112.6012 118.3881 128.1462 102.0614 117.2931 120.4433 116.3489 111.4328 143.0977 105.37 101.5093 114.6738 111.7734 111.0487 110.7451 107.097 107.2408 108.5986 112.0902 108.8173 112.3122 107.6911 101.5556 111.1886 112.2962 110.7884 113.739 107.3001 114.0551 134.1141 111.7367 121.8862 105.9113 132.1206 111.0635 107.3614 110.6066 109.9561 109.9008 107.8669 112.1697 108.4407 109.4811 109.8057 109.2408 107.593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 4 13 12 21 -1 178.5698 -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 10 11 2 2 11 11 2 2 2 10 10 10 1 1 22 22 23 23 9 9 9 10 10 10 6 6 10 10 6 6 9 9 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 7 7 18 18 19 19 1 1 1 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 5 5 5 5 5 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 11 11 11 11 11 11 11 11 2 2 10 10 10 10 11 11 11 11 11 11 9 9 10 10 10 10 6 6 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.12309999999997 AuxInfo=1/0/N:7,12,6,8,13,11,5,9,10,4,3,2,1/CRV:5.2,7.3,8.3,9.3,10.1,12.2/rA:25NN2NN1C3CCCC3C3CCC2HHHHHHHHHHHH/rB:s1;;;;s5;s6;s7;s2s5s8;s1s3s5;s1;s11;s4s12;s6;s6;s7;s7;s8;s8;s11;s11;s3;s3;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.374432 0.000000 2.470081 3.651840 0.000000 4.847014 5.609702 5.752158 0.000000 2.234701 2.311431 2.585600 6.933161 0.000000 3.716454 3.618984 3.556866 8.365579 1.481905 0.000000 4.359973 3.741670 4.900068 9.054068 2.401406 1.562762 0.000000 3.645167 2.637035 4.967620 8.167013 2.433002 2.542220 1.558901 0.000000 2.162980 1.350701 3.676665 6.797182 1.447925 2.418183 2.393145 1.486334 0.000000 1.422540 2.321870 1.422803 5.781995 1.387063 2.719120 3.787977 3.612367 2.264035 0.000000 1.471456 2.470261 3.038027 3.475981 3.670688 5.147361 5.826873 5.019347 3.566751 2.591816 0.000000 2.478954 3.179126 3.855485 2.605656 4.448192 5.866374 6.477405 5.625168 4.266203 3.465258 1.544004 0.000000 3.756963 4.506673 4.829263 1.155514 5.817440 7.247512 7.908580 7.033412 5.665639 4.716637 2.468966 1.450152 0.000000 4.266210 4.300986 3.739650 8.600867 2.155443 1.104389 2.213235 3.301880 3.183058 3.146019 5.619143 6.123699 7.491539 0.000000 4.248852 4.294660 3.702264 8.922879 2.152828 1.105050 2.212848 3.291268 3.174499 3.144420 5.620697 6.529411 7.843933 1.776113 0.000000 5.092680 4.450339 5.563239 9.583971 3.155112 2.201199 1.101339 2.197807 3.148383 4.502055 6.533484 6.980361 8.429148 2.339152 2.938601 0.000000 5.093777 4.462286 5.546094 9.889768 3.163140 2.201113 1.101466 2.197763 3.156043 4.511847 6.551188 7.353814 8.759330 2.930489 2.338036 1.769484 0.000000 4.148257 3.040740 5.618633 8.633898 3.189395 3.297789 2.218849 1.105785 2.154822 4.274537 5.436337 6.195626 7.537778 4.196277 3.788827 2.944464 2.347143 0.000000 4.163867 3.037200 5.653709 8.297642 3.196544 3.307891 2.219505 1.105210 2.157001 4.281685 5.431914 5.763187 7.167217 3.816255 4.195996 2.348499 2.937276 1.772654 0.000000 2.118290 2.666211 3.957207 3.601999 4.299751 5.765677 6.254655 5.260782 3.912321 3.400407 1.118009 2.194125 2.768481 6.379360 6.188104 7.031791 6.877493 5.467374 5.675700 0.000000 2.114648 3.356645 2.637454 3.523860 4.025503 5.433640 6.341737 5.741219 4.260580 2.734679 1.117249 2.207208 2.717170 5.857503 5.739966 7.090094 7.008292 6.161253 6.272199 1.800941 0.000000 3.290677 4.323238 1.018444 6.735188 2.776303 3.348871 4.828697 5.187451 4.077638 2.029945 3.999343 4.870285 5.837653 3.473765 3.232961 5.490817 5.346505 5.813663 5.964030 4.846233 3.556462 0.000000 2.918996 4.117770 1.018255 5.448487 3.161409 4.074785 5.420198 5.496256 4.210576 2.039221 3.259220 3.674361 4.564051 4.011361 4.362192 5.930138 6.179294 6.263526 6.036008 4.310386 2.855062 1.657272 0.000000 2.754044 2.942841 4.588470 3.171377 4.580204 5.951652 6.300139 5.266463 4.073329 3.888600 2.189485 1.120102 2.116693 6.239861 6.729662 6.727503 7.199882 5.807387 5.223609 2.518517 3.127381 5.570571 4.468930 0.000000 2.699271 3.502196 3.495266 3.165970 4.238806 5.539135 6.282423 5.642457 4.314831 3.263649 2.200051 1.115138 2.111831 5.602971 6.248480 6.669276 7.232163 6.376173 5.745940 3.122572 2.610492 4.473998 3.063042 1.774950 0.000000 2.0564474 0.3900986 0.3434269 -9.95872 -9.95120 -9.94619 -9.91408 -9.90650 -9.90152 -9.90088 -9.89358 -0.96083 -0.85510 -0.84588 -0.78974 -0.75048 -0.71283 -0.68141 -0.64098 -0.60767 -0.54029 -0.52527 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-0.38748 -0.56304 -0.42179 0.03804 0.46617 0.69577 -1.74102 0.42444 -0.11936 -1.21644 -1.87968 0.81631 1.02399 0.62322 0.88633 -0.04034 -0.31007 0.05745 -0.24270 -0.14329 -0.06885 -0.14706 0.03883 0.01039 0.02037 -0.07171 -0.07633 0.01876 -0.06125 0.01059 -0.03066 0.02231 -0.04034 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.15929 0.83096 0.83645 0.70037 0.97125 0.92629 1.14671 0.10651 0.05902 0.39984 1.15990 0.83014 0.89402 0.81206 0.93821 0.99230 0.93632 0.05184 0.16343 0.28296 1.15928 0.83107 0.83692 0.77392 1.07629 0.92108 1.09847 0.33621 0.18013 0.39492 1.16035 0.82967 0.94764 0.72336 1.08739 0.83281 0.82756 0.15403 0.20886 0.21333 1.17426 0.81399 0.74643 0.38214 0.90312 0.89537 0.84045 -0.05675 -0.00074 0.25192 1.17424 0.81423 0.72362 0.64289 0.86254 0.89504 0.92783 0.11281 0.15688 0.22629 1.17432 0.81425 0.72762 0.61378 0.89665 0.82225 0.93087 0.15488 0.04649 0.24579 1.17423 0.81425 0.72482 0.62633 0.85288 0.90376 0.93277 0.09200 0.12968 0.21980 1.17436 0.81401 0.76743 0.33170 0.87558 0.89218 0.81715 0.01861 0.09126 0.23409 1.17429 0.81419 0.75170 0.30289 0.89274 0.80017 0.87786 0.06859 -0.00920 0.19912 1.17432 0.81427 0.73474 0.64700 0.75543 0.98432 0.89215 0.04111 0.22197 0.10719 1.17423 0.81424 0.72893 0.63096 0.83467 0.95777 0.90726 0.05942 0.21352 0.10660 1.17459 0.81379 0.78391 0.30234 0.95800 0.79203 0.79779 0.11791 0.21228 0.20475 0.51463 0.25852 0.51429 0.25807 0.51747 0.25476 0.51732 0.25365 0.51195 0.25299 0.51244 0.25469 0.50438 0.23762 0.50229 0.24284 0.50091 0.19749 0.50370 0.19466 0.49563 0.22278 0.50130 0.25426 4.8864 -2.8322 1.5001 5.8437 -98.4518 -71.1318 -75.6202 -0.3915 -0.1867 -1.3099 -16.7172 10.6028 6.1144 -0.3915 -0.1867 -1.3099 208.3050 -22.7153 5.0061 4.4357 1.1796 -5.8870 -5.7152 4.0489 8.2742 4.6347 -4571.0507 -557.3645 -184.9032 53.1728 46.1822 -15.0876 -24.2399 14.1112 -23.9115 -656.5982 -579.9396 -134.5587 -7.3428 -11.4760 -0.8690 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.12309999999997 AuxInfo=1/0/N:7,12,6,8,13,11,5,9,10,4,3,2,1/CRV:5.2,7.3,8.3,9.3,10.1,12.2/rA:25NN2NN1C3CCCC3C3CCC2HHHHHHHHHHHH/rB:s1;;;;s5;s6;s7;s2s5s8;s1s3s5;s1;s11;s4s12;s6;s6;s7;s7;s8;s8;s11;s11;s3;s3;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.425553 0.000000 2.448637 3.673600 0.000000 4.908830 5.708154 5.712642 0.000000 2.238580 2.334998 2.559885 6.933774 0.000000 3.748885 3.661425 3.553699 8.380741 1.511346 0.000000 4.354300 3.733045 4.852203 8.949964 2.393028 1.578166 0.000000 3.668446 2.641185 4.943588 8.218670 2.429506 2.536338 1.572151 0.000000 2.164504 1.357897 3.632779 6.825969 1.425059 2.426719 2.387647 1.509453 0.000000 1.402506 2.352867 1.398695 5.781329 1.402137 2.763928 3.787562 3.623509 2.248553 0.000000 1.455384 2.474504 3.044625 3.548779 3.657306 5.163922 5.778945 5.011716 3.538645 2.570355 0.000000 2.489052 3.297722 3.607226 2.663715 4.341563 5.770882 6.294908 5.652233 4.254711 3.330285 1.562798 0.000000 3.790524 4.597601 4.705802 1.193703 5.767669 7.209036 7.760458 7.061503 5.666152 4.659562 2.517527 1.470223 0.000000 4.348187 4.452532 3.643578 8.635766 2.214541 1.106346 2.229081 3.446228 3.298043 3.192714 5.667212 6.058258 7.474554 0.000000 4.261248 4.234627 3.879963 9.009719 2.181352 1.109241 2.227367 3.083002 3.065718 3.243635 5.660781 6.475235 7.868023 1.782130 0.000000 4.738460 4.136669 5.180775 8.977003 2.904208 2.196767 1.105554 2.194348 2.899998 4.189674 6.079828 6.325266 7.786362 2.387185 3.069469 0.000000 5.328214 4.660492 5.731910 10.016547 3.328978 2.240640 1.104180 2.238075 3.325113 4.727969 6.770505 7.369466 8.830627 2.794533 2.442881 1.784205 0.000000 4.152378 3.091354 5.484237 8.798842 3.055478 3.078405 2.226530 1.107671 2.166152 4.177453 5.463732 6.323389 7.677600 4.105549 3.257537 3.073387 2.450865 0.000000 4.215716 3.007792 5.722226 8.354427 3.296507 3.453337 2.237820 1.104108 2.199853 4.381695 5.416422 5.852922 7.218956 4.210671 4.114199 2.404524 2.810342 1.781394 0.000000 2.070613 2.548017 4.042852 3.660530 4.277065 5.776321 6.194636 5.181119 3.827221 3.394526 1.101261 2.197703 2.804028 6.414902 6.223061 6.555038 7.135514 5.489366 5.485824 0.000000 2.114696 3.351061 2.833617 3.578526 4.104942 5.552439 6.396266 5.761851 4.266427 2.819671 1.105236 2.199949 2.748456 5.998924 5.902108 6.772718 7.344184 6.135777 6.298703 1.783587 0.000000 3.342412 4.422698 1.016580 6.595333 2.808574 3.374575 4.830421 5.231682 4.107694 2.072142 4.053522 4.513153 5.606803 3.217035 3.609565 5.127220 5.615094 5.782209 6.064147 5.048118 3.829487 0.000000 2.730767 4.100883 1.018079 5.280035 3.408673 4.480108 5.763041 5.706255 4.318669 2.106147 2.885922 3.559928 4.403105 4.631512 4.691679 6.144602 6.626098 6.153720 6.480368 3.849748 2.317462 1.728763 0.000000 2.731678 3.056237 4.253216 3.217982 4.380129 5.750999 6.000868 5.252236 4.014085 3.675759 2.181008 1.105290 2.117650 6.074156 6.561296 5.923416 7.080644 5.985422 5.255964 2.504226 3.097376 5.106808 4.404462 0.000000 2.722180 3.702198 3.069385 3.206438 4.127520 5.433272 6.112729 5.746147 4.360474 3.082893 2.195242 1.106201 2.111193 5.529769 6.177846 6.055458 7.198005 6.517100 6.017831 3.104278 2.570396 3.840118 3.133976 1.784505 0.000000 1.9960426 0.3908285 0.3488769 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4872 LenP2D= 16815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.20D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 148 148 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -568.124198645740 -568.112928460723 0.011270185017 -568.288941732564 -0.176013271841 -568.301011104073 -0.012069371509 -568.345400254933 -0.044389150860 -568.350150928253 -0.004750673320 -568.350733149425 -0.000582221172 -568.350742227517 -0.000009078092 -568.350749970253 -0.000007742736 -568.350645206467 0.000104763787 -568.350645310313 -0.000000103846 -568.350645345111 -0.000000034799 -568.350645383786 -0.000000038675 -568.350645391622 -0.000000007836 -568.350645392094 -0.000000000472 -568.350645392190 -0.000000000096 -568.350645392214 -0.000000000024 -568.350645392210 0.000000000004 -568.350645392 18 5.658795060429e+02 -2.814974296987e+03 9.344639619250e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92247277e+00 -1.11428349e+00 5.90187475e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006783006 -0.021075385 -0.001999607 -0.000587562 0.026935527 -0.000138407 0.006060800 0.006100327 0.006622776 -0.084961147 -0.004575978 -0.011899080 -0.004274772 0.023752263 -0.002210085 0.006870632 -0.013272002 0.001592178 0.008231542 0.001543774 0.001277764 0.001651453 0.014951190 -0.000395950 -0.008750073 -0.031826059 -0.000793775 -0.012096671 0.002802640 -0.007517350 0.007276183 -0.001457304 -0.012616901 0.011499650 0.007086667 0.011524741 0.071127544 0.004795380 0.014021314 0.001741156 -0.002058700 0.001110440 0.002124221 -0.001722591 -0.000009004 0.001235974 0.000050305 0.001238705 0.001554918 0.000046097 -0.000458371 0.000462847 0.000745651 0.000144254 0.000656344 0.000964144 0.000224831 0.003709581 -0.005246390 0.007222012 0.005230979 0.006058006 0.004937322 0.003241839 -0.004573458 -0.006702812 -0.010137725 -0.004546004 0.004394343 -0.002409524 -0.006666448 -0.004649562 -0.002675183 0.001188345 -0.004919775 0.084961147 0.015261611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -568.361927502359 -568.361959887503 -0.000032385144 -568.361959446733 0.000000440771 -568.361960057451 -0.000000610718 -568.361960073537 -0.000000016086 -568.361960083043 -0.000000009506 -568.361960083961 -0.000000000919 -568.361960084040 -0.000000000079 -568.361960084047 -0.000000000007 -568.361960084 9 5.655442624784e+02 -2.812239474293e+03 9.333130453482e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -14.061211 -14.026004 -14.017512 -14.004334 -9.978266 -9.963574 -9.953166 -9.950555 -9.911494 -9.907011 -9.900344 -9.900227 -9.889357 -0.949080 -0.847379 -0.840373 -0.789411 -0.743848 -0.712496 -0.679598 -0.632471 -0.607562 -0.538584 -0.529530 -0.522320 -0.486344 -0.469465 -0.462698 -0.436350 -0.422245 -0.419902 -0.397527 -0.370023 -0.360227 -0.358514 -0.344978 -0.334575 -0.308569 -0.306608 -0.304554 -0.300042 -0.295489 -0.291567 -0.274709 -0.227163 -0.201440 -0.173320 -0.025453 -0.012778 -0.004595 0.026417 0.045383 0.067077 0.074730 0.088010 0.092654 0.104736 0.111396 0.120703 0.129157 0.140696 0.146752 0.152266 0.159474 0.167149 0.171756 0.181691 0.193273 0.198117 0.214763 0.224884 0.228808 0.232455 0.245548 0.252673 0.269055 0.275412 0.275996 0.283241 0.293596 0.301471 0.317607 0.327081 0.335208 0.344014 0.351327 0.361985 0.378810 0.382469 0.397494 0.404672 0.410231 0.414819 0.424823 0.433737 0.457278 0.471566 0.481774 0.491473 0.519045 0.533114 0.538242 0.560727 0.589133 0.594366 0.614715 0.623751 0.644114 0.662152 0.670079 0.681047 0.724155 0.765709 0.789841 0.823285 0.857725 0.885134 0.899435 0.915398 0.924997 0.931917 0.945866 0.969647 1.006245 1.022395 1.049075 1.067353 1.074097 1.119868 1.122627 1.141270 1.183581 1.197271 1.208191 1.279610 1.288784 1.322856 1.416227 1.449944 1.502977 1.513014 22.348276 22.430343 22.545439 22.564196 22.591416 22.629643 22.636221 22.680827 22.765112 31.449604 31.480342 31.508457 31.559573 22.046001 22.047382 22.047973 22.048353 15.956789 15.958304 15.949914 15.956624 15.952999 15.958549 15.959427 15.957456 15.952881 1.858003 1.936887 2.202856 1.643963 1.469194 1.874359 1.612803 1.509241 1.629137 1.544583 1.478925 1.398656 1.300353 1.417032 1.491130 1.124913 0.936545 1.453876 1.326475 1.314258 1.233490 1.006481 1.389517 1.499942 1.466212 1.284169 1.790275 1.348458 1.401903 1.408881 1.506714 1.924524 1.554923 1.640805 1.829738 1.712957 1.917591 1.281080 1.669291 1.490397 1.195349 1.153839 1.485332 1.566416 1.365184 1.302173 1.346862 1.521820 1.276812 1.393704 1.395784 1.670477 1.398522 0.968672 1.816597 1.248164 1.163491 1.536390 1.493958 1.442367 1.865973 1.385909 1.575976 1.217843 1.464254 1.619554 1.679467 1.384441 1.496268 1.658563 1.469789 1.803745 1.727059 2.126437 2.105015 1.863709 1.730412 2.500527 1.597604 1.665581 1.677125 1.658617 1.769241 1.718600 2.744277 1.854709 2.464054 2.412429 2.114267 2.018274 2.339064 2.125398 1.921135 1.879388 2.592698 2.115481 2.096676 2.298820 2.251819 2.622536 2.717421 3.132461 3.234508 3.114908 2.934352 3.031673 3.047152 3.031093 3.065291 3.075433 2.869173 2.844927 2.740545 2.563127 2.562338 2.747867 2.771418 2.777433 2.915326 2.744028 2.878395 3.041489 3.374795 3.416510 3.286250 3.027714 3.834576 3.976833 57.414331 57.417345 57.404389 57.410783 57.410190 57.389480 57.388276 57.374527 57.392376 80.072821 80.061635 80.074395 80.061712 5.655442624784D+02 PT4990S 2018-03-26T09:56:11.000+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 N N N N C C C C C C C C C H H H H H H H H H H H H -0.136706 -0.061166 -0.608271 0.014983 0.049806 -0.536374 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.15926 0.83100 0.83189 0.69495 0.95813 0.91823 1.17444 0.09049 0.10125 0.41276 1.16005 0.82998 0.90396 0.83258 0.91879 0.93634 0.96504 0.06782 0.16744 0.30912 1.15904 0.83139 0.81365 0.74778 1.03619 0.94739 1.16873 0.27638 0.20447 0.46926 1.16044 0.82962 0.95397 0.74869 1.06423 0.82586 0.81748 0.16195 0.22421 0.22976 1.17421 0.81409 0.73942 0.38709 0.88172 0.89025 0.87684 -0.07443 -0.02550 0.26129 1.17429 0.81425 0.72276 0.65348 0.85281 0.88721 0.92174 0.12274 0.15431 0.21305 1.17436 0.81426 0.72719 0.62819 0.90324 0.81871 0.91054 0.18588 0.05828 0.20822 1.17427 0.81425 0.72463 0.63543 0.85010 0.90544 0.91711 0.10923 0.14905 0.19059 1.17438 0.81400 0.76745 0.34996 0.87525 0.89861 0.80545 0.00275 0.06533 0.23311 1.17431 0.81415 0.75820 0.27548 0.90420 0.80657 0.85925 0.01384 -0.00747 0.17968 1.17431 0.81426 0.73725 0.63530 0.77101 0.97998 0.88871 0.05182 0.23774 0.10507 1.17424 0.81422 0.73013 0.63544 0.82405 0.96717 0.90307 0.05716 0.20729 0.10578 1.17467 0.81383 0.78844 0.33270 0.94597 0.77402 0.78029 0.10373 0.22102 0.21261 0.51389 0.26740 0.51241 0.26585 0.51495 0.25972 0.51539 0.26924 0.51095 0.26006 0.51196 0.25812 0.50895 0.21563 0.51425 0.27504 0.49372 0.18714 0.49486 0.19846 0.50139 0.21820 0.50285 0.22915 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 N N N N C C C C C C C C C H H H H H H H H H H H H -0.172397 -0.091125 -0.654276 -0.016224 0.075015 -0.516629 -0.428872 -0.470108 0.013708 0.221798 -0.395450 -0.418559 -0.147290 0.218708 0.221734 0.225334 0.215372 0.228990 0.229922 0.275417 0.210707 0.319131 0.306678 0.280414 0.267999 0.00000 1.62197182e+00 -1.47467243e+00 1.99651032e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1226 -3.7482 0.0507 5.5721 -99.1989 -69.4738 -76.7098 2.2816 4.6290 2.8616 -17.4047 12.3204 5.0843 2.2816 4.6290 2.8616 201.7250 -30.3110 0.0424 -2.0099 -4.1605 -21.9587 -7.1320 1.6917 0.0133 -3.8207 -4513.4025 -519.1512 -225.4507 45.0019 160.6551 -19.6948 18.8068 63.3402 5.4193 -646.1750 -597.4912 -140.1890 -3.3362 32.5355 -4.9107 0 -568.3619601 6.052E-9 1.377E-5 -12.9399851,9.1599196,3.7800655,1.6962845,3.4415778,2.1274949 C01 [X(C9H12N4)] 1.6219718 -1.4746724 0.0199651 @ -0.000016194 -0.000046668 -0.000019082 -0.000008369 0.000017141 -0.000012603 -0.000007604 -0.000002610 0.000002021 0.000003482 0.000001397 -0.000003900 0.000010011 0.000011230 -0.000038860 -0.000001748 -0.000002333 0.000010572 0.000001426 0.000007354 -0.000000230 0.000000890 0.000010021 0.000021195 0.000006018 -0.000016926 -0.000002708 0.000019297 0.000032219 0.000034733 -0.000007172 0.000013317 0.000027135 0.000019919 -0.000007939 -0.000036862 -0.000020610 0.000002817 -0.000002279 -0.000005890 0.000004374 0.000005588 0.000003777 -0.000004169 0.000009790 0.000003044 0.000004715 -0.000002162 -0.000000490 0.000001626 -0.000003137 0.000002088 -0.000010547 -0.000011708 0.000000411 0.000000300 -0.000016833 0.000002792 -0.000003398 0.000007661 0.000004171 -0.000004958 0.000007555 0.000014802 -0.000012204 0.000014510 -0.000019179 -0.000009245 0.000002071 -0.000004107 0.000005606 0.000005093 -0.000000765 0.000008878 0.000002442 164.12309999999997 AuxInfo=1/0/N:7,12,6,8,13,11,5,9,10,4,3,2,1/CRV:5.2,7.3,8.3,9.3,10.1,12.2/rA:25NN2NN1C3CCCC3C3CCC2HHHHHHHHHHHH/rB:s1;;;;s5;s6;s7;s2s5s8;s1s3s5;s1;s11;s4s12;s6;s6;s7;s7;s8;s8;s11;s11;s3;s3;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000276384 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.12309999999997 0 1 AuxInfo=1/0/N:7,12,6,8,13,11,5,9,10,4,3,2,1/CRV:5.2,7.3,8.3,9.3,10.1,12.2/rA:25NN2NN1C3CCCC3C3CCC2HHHHHHHHHHHH/rB:s1;;;;s5;s6;s7;s2s5s8;s1s3s5;s1;s11;s4s12;s6;s6;s7;s7;s8;s8;s11;s11;s3;s3;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11929.inp" -scrdir="/scratch/" chk=000276384-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 000276384 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 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000065 0.000021 0.020072 0.007537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.490995e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 745.0201927947 154 360 154 47 47 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 25 25 25 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 0 164.12309999999997 AuxInfo=1/0/N:7,12,6,8,13,11,5,9,10,4,3,2,1/CRV:5.2,7.3,8.3,9.3,10.1,12.2/rA:25NN2NN1C3CCCC3C3CCC2HHHHHHHHHHHH/rB:s1;;;;s5;s6;s7;s2s5s8;s1s3s5;s1;s11;s4s12;s6;s6;s7;s7;s8;s8;s11;s11;s3;s3;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.425553 0.000000 2.448637 3.673599 0.000000 4.908829 5.708154 5.712641 0.000000 2.238580 2.334998 2.559885 6.933774 0.000000 3.748885 3.661426 3.553699 8.380741 1.511347 0.000000 4.354300 3.733046 4.852203 8.949964 2.393028 1.578167 0.000000 3.668446 2.641185 4.943588 8.218669 2.429506 2.536339 1.572151 0.000000 2.164505 1.357898 3.632780 6.825969 1.425060 2.426720 2.387647 1.509453 0.000000 1.402506 2.352867 1.398695 5.781328 1.402137 2.763929 3.787563 3.623509 2.248554 0.000000 1.455384 2.474504 3.044625 3.548778 3.657306 5.163923 5.778946 5.011716 3.538646 2.570354 0.000000 2.489052 3.297722 3.607225 2.663714 4.341562 5.770882 6.294908 5.652233 4.254711 3.330285 1.562798 0.000000 3.790525 4.597601 4.705802 1.193702 5.767670 7.209036 7.760458 7.061503 5.666153 4.659562 2.517527 1.470224 0.000000 4.348187 4.452532 3.643578 8.635765 2.214540 1.106345 2.229081 3.446227 3.298043 3.192713 5.667212 6.058257 7.474554 0.000000 4.261248 4.234627 3.879963 9.009719 2.181352 1.109241 2.227367 3.083002 3.065718 3.243636 5.660782 6.475235 7.868024 1.782130 0.000000 4.738460 4.136669 5.180775 8.977003 2.904209 2.196768 1.105555 2.194348 2.899998 4.189674 6.079828 6.325266 7.786363 2.387185 3.069469 0.000000 5.328214 4.660493 5.731909 10.016546 3.328978 2.240640 1.104179 2.238075 3.325112 4.727969 6.770505 7.369465 8.830628 2.794533 2.442881 1.784205 0.000000 4.152378 3.091354 5.484237 8.798842 3.055478 3.078405 2.226530 1.107672 2.166151 4.177453 5.463732 6.323389 7.677600 4.105548 3.257537 3.073387 2.450865 0.000000 4.215716 3.007792 5.722225 8.354426 3.296507 3.453337 2.237820 1.104108 2.199852 4.381695 5.416422 5.852922 7.218957 4.210670 4.114200 2.404524 2.810342 1.781394 0.000000 2.070613 2.548017 4.042851 3.660530 4.277065 5.776322 6.194636 5.181119 3.827222 3.394526 1.101261 2.197704 2.804028 6.414902 6.223061 6.555038 7.135514 5.489366 5.485824 0.000000 2.114697 3.351061 2.833616 3.578525 4.104942 5.552440 6.396266 5.761851 4.266428 2.819671 1.105235 2.199948 2.748456 5.998923 5.902108 6.772718 7.344184 6.135777 6.298703 1.783588 0.000000 3.342412 4.422698 1.016580 6.595333 2.808573 3.374575 4.830421 5.231682 4.107694 2.072142 4.053522 4.513152 5.606803 3.217035 3.609565 5.127221 5.615093 5.782209 6.064147 5.048119 3.829487 0.000000 2.730767 4.100883 1.018079 5.280034 3.408672 4.480109 5.763042 5.706255 4.318669 2.106146 2.885922 3.559928 4.403105 4.631512 4.691680 6.144603 6.626098 6.153720 6.480368 3.849748 2.317462 1.728764 0.000000 2.731678 3.056236 4.253215 3.217981 4.380128 5.751000 6.000869 5.252236 4.014085 3.675758 2.181008 1.105290 2.117650 6.074155 6.561296 5.923416 7.080644 5.985422 5.255963 2.504225 3.097375 5.106808 4.404462 0.000000 2.722180 3.702198 3.069385 3.206438 4.127519 5.433272 6.112729 5.746147 4.360474 3.082893 2.195242 1.106200 2.111193 5.529768 6.177847 6.055458 7.198005 6.517099 6.017830 3.104278 2.570396 3.840118 3.133976 1.784504 0.000000 C9H12N4 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 0 164.12309999999997 AuxInfo=1/0/N:7,12,6,8,13,11,5,9,10,4,3,2,1/CRV:5.2,7.3,8.3,9.3,10.1,12.2/rA:25NN2NN1C3CCCC3C3CCC2HHHHHHHHHHHH/rB:s1;;;;s5;s6;s7;s2s5s8;s1s3s5;s1;s11;s4s12;s6;s6;s7;s7;s8;s8;s11;s11;s3;s3;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9960427 0.3908285 0.3488769 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= 5253 NPrTT= 26874 LenC2= 4872 LenP2D= 16815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.20D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -568.144415885906 -568.129221664469 0.015194221437 -568.288036287573 -0.158814623105 -568.292727200434 -0.004690912861 -568.354612716474 -0.061885516040 -568.361521664134 -0.006908947660 -568.362033758387 -0.000512094253 -568.362044226345 -0.000010467958 -568.362057360258 -0.000013133913 -568.361961839595 0.000095520662 -568.361962066117 -0.000000226522 -568.361962015494 0.000000050623 -568.361962113771 -0.000000098277 -568.361962128175 -0.000000014403 -568.361962129292 -0.000000001117 -568.361962129471 -0.000000000179 -568.361962129475 -0.000000000004 -568.361962129484 -0.000000000010 -568.361962129 18 5.655442345218e+02 -2.812239351624e+03 9.333129621780e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097392. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 2.26D+02 7.27D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 1.63D+02 4.74D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 7.15D-01 9.83D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 5.57D-04 3.32D-03. 42 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 5.88D-08 6.21D-05. 6 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 7.48D-12 2.52D-07. 1 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 9.44D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 349 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.442 4.931 111.174 -8.324 2.779 77.005 272.589 7.894 213.563 -22.460 11.300 126.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1004.200S 2018-03-26T10:00:29.000+02:00 -14.06120 -14.02601 -14.01751 -14.00434 -9.97827 -9.96357 -9.95317 -9.95056 -9.91150 -9.90701 -9.90034 -9.90023 -9.88936 -0.94908 -0.84738 -0.84037 -0.78941 -0.74385 -0.71250 -0.67960 -0.63247 -0.60756 -0.53858 -0.52953 -0.52232 -0.48634 -0.46947 -0.46270 -0.43635 -0.42225 -0.41990 -0.39753 -0.37002 -0.36023 -0.35851 -0.34498 -0.33458 -0.30857 -0.30661 -0.30455 -0.30004 -0.29549 -0.29157 -0.27471 -0.22716 -0.20144 -0.17332 -0.02545 -0.01278 -0.00460 0.02641 0.04538 0.06708 0.07474 0.08801 0.09265 0.10473 0.11140 0.12071 0.12916 0.14070 0.14675 0.15227 0.15948 0.16715 0.17175 0.18169 0.19327 0.19812 0.21476 0.22488 0.22881 0.23246 0.24555 0.25267 0.26905 0.27541 0.27599 0.28323 0.29359 0.30146 0.31760 0.32708 0.33519 0.34401 0.35133 0.36198 0.37881 0.38247 0.39749 0.40466 0.41020 0.41480 0.42478 0.43372 0.45727 0.47157 0.48177 0.49147 0.51905 0.53311 0.53824 0.56074 0.58913 0.59436 0.61471 0.62375 0.64410 0.66215 0.67007 0.68103 0.72415 0.76569 0.78982 0.82328 0.85772 0.88513 0.89944 0.91540 0.92500 0.93191 0.94587 0.96964 1.00625 1.02238 1.04906 1.06735 1.07410 1.11987 1.12263 1.14125 1.18359 1.19727 1.20819 1.27961 1.28879 1.32285 1.41621 1.44994 1.50298 1.51301 22.34827 22.43034 22.54544 22.56420 22.59141 22.62964 22.63622 22.68083 22.76511 31.44961 31.48034 31.50846 31.55957 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 N N N N C C C C C C C C C H H H H H H H H H H H H -0.172352 -0.091101 -0.654282 -0.016220 0.075102 -0.516607 -0.428913 -0.470072 0.013546 0.221745 -0.395450 -0.418549 -0.147288 0.218713 0.221734 0.225345 0.215368 0.228999 0.229927 0.275414 0.210710 0.319137 0.306686 0.280407 0.268001 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N C C C C C C C C C -0.172352 -0.091101 -0.028459 -0.016220 0.075102 -0.076160 0.011800 -0.011147 0.013546 0.221745 0.090674 0.129858 -0.147288 0.00000 -1.59363089e+00 1.50441211e+00 5.34433877e-02 1.68442089e+02 4.93096102e+00 1.11174472e+02 -8.32446123e+00 2.77878272e+00 7.70047113e+01 -12.2132 -5.7382 -0.0007 -0.0007 -0.0005 11.8755 25.8239 47.2981 62.6943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9994 47.2732 62.6824 137.2054 157.0527 164.3817 187.4206 229.8571 257.6306 276.5046 297.4011 378.2894 381.9981 429.4319 467.8433 535.0753 566.7723 607.0164 611.7034 669.5309 674.6772 761.2532 768.0773 824.4156 850.9618 886.1277 900.1066 942.5416 963.5133 1002.6742 1008.0322 1041.6905 1051.8033 1099.2668 1127.2975 1157.6521 1183.6561 1196.2770 1226.6426 1254.7627 1275.6671 1279.1652 1300.2464 1305.4789 1329.3091 1352.9653 1389.2238 1448.5002 1453.4069 1465.3957 1466.3734 1473.7238 1480.2533 1516.8470 1619.2979 1647.6270 2196.9834 2965.8740 2988.6264 3005.7890 3005.9123 3017.4063 3025.6333 3055.7609 3066.5860 3079.2326 3104.3668 3546.1420 3681.2469 4.3296 5.5488 3.0346 2.5377 3.5564 2.8178 1.2186 2.3482 3.3746 2.7181 3.9385 3.5313 4.1465 1.3163 6.5175 3.7507 3.4170 4.7901 5.9434 4.4784 2.4862 2.7945 1.6998 2.2775 3.6640 1.5020 2.1579 4.5895 2.8435 2.4941 4.4318 1.7962 2.4539 1.8903 1.2130 2.2550 1.3937 1.2912 1.3927 1.8182 1.2260 1.3073 1.5048 1.2608 2.6795 1.3694 4.1790 1.1763 1.9145 1.1197 1.1174 1.6110 1.1343 6.4407 1.8069 2.2640 12.4235 1.0630 1.0641 1.0615 1.0674 1.0645 1.0922 1.0966 1.1003 1.1047 1.1011 1.0459 1.1016 0.0016 0.0073 0.0070 0.0281 0.0517 0.0449 0.0252 0.0731 0.1320 0.1224 0.2052 0.2977 0.3565 0.1430 0.8405 0.6327 0.6467 1.0399 1.3103 1.1828 0.6668 0.9542 0.5908 0.9120 1.5633 0.6949 1.0301 2.4022 1.5553 1.4773 2.6532 1.1484 1.5995 1.3458 0.9082 1.7805 1.1504 1.0887 1.2346 1.6866 1.1755 1.2603 1.4989 1.2660 2.7897 1.4769 4.7519 1.4541 2.3827 1.4166 1.4156 2.0615 1.4643 8.7310 2.7914 3.6212 35.3303 5.5094 5.5997 5.6508 5.6822 5.7103 5.8912 6.0333 6.0963 6.1714 6.2518 7.7493 8.7956 0.7256 0.2486 6.9660 7.5946 1.0241 8.4586 32.3671 9.9064 4.4507 2.3033 4.3114 9.0238 16.5039 274.6249 4.7909 1.4103 2.9736 0.5991 3.5689 4.4105 13.9237 11.3171 8.1762 2.9245 1.5323 0.7542 2.9869 0.8588 11.4355 2.9847 4.4156 3.4914 8.8331 2.4318 0.4579 1.6641 1.7078 1.6387 3.3361 13.7629 1.8573 7.5348 3.0167 5.1792 23.7763 51.3461 51.0903 11.1226 16.2201 12.1362 18.3996 21.2489 0.3962 78.1740 21.8596 227.1888 21.6115 63.2993 38.4536 13.6420 19.6254 32.7960 48.2029 26.5636 0.5115 57.8490 5.6183 33.7056 24.2153 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.13 -0.05 0.09 0.08 0.02 -0.14 0.13 -0.13 -0.03 -0.20 0.08 -0.01 0.02 -0.02 -0.03 -0.05 -0.01 0.06 -0.08 0.07 0.11 -0.06 0.09 0.07 0.02 0.03 -0.05 0.09 -0.07 0.02 0.18 -0.02 -0.04 -0.11 -0.02 -0.04 -0.16 0.04 -0.06 -0.02 -0.04 -0.09 -0.12 -0.02 0.10 -0.03 0.07 0.06 -0.16 0.09 0.11 -0.13 0.11 0.19 -0.04 0.12 0.07 0.31 -0.19 0.02 0.30 0.19 -0.19 0.11 -0.18 -0.11 0.15 -0.08 -0.11 -0.19 -0.21 -0.03 -0.22 0.14 -0.02 -0.02 -0.22 -0.04 -0.01 -0.20 0.09 -0.05 -0.05 -0.10 0.10 0.27 0.05 -0.01 0.00 0.09 0.00 0.19 0.12 -0.01 0.20 0.00 0.02 0.03 0.00 0.00 -0.08 0.04 -0.02 -0.08 -0.01 -0.06 -0.13 -0.13 0.00 -0.06 -0.11 0.05 0.11 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