Gaussian 09 GINC-KIMIK2021 CBGUSER 000242456 EM64L-G09RevD.01 17-Jan-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 150.1164 0 1 AuxInfo=1/0/N:9,6,7,4,5,11,12,8,10,2,3,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:6.2,7.2,8.3,9.3,10.1,11.1/rA:23NN1N1CCCCC3CC3C2C2HHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s8;s2s10;s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8006.inp" -scrdir="/scratch/" chk=000242456.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 000242456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 4 5 9 11 12 6 13 14 7 15 16 8 17 18 8 19 20 10 21 22 23 11 12 1.4989 1.4989 1.4922 1.1564 1.1564 1.5401 1.1126 1.1118 1.5401 1.1118 1.1126 1.4989 1.1169 1.1094 1.4989 1.1094 1.1169 1.3612 1.1028 1.1 1.1028 1.4305 1.4305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 1 1 1 6 6 13 1 1 1 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 7 1 1 1 21 21 22 8 8 11 1 1 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 9 9 9 9 9 9 10 10 10 5 9 9 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 10 10 21 22 23 22 23 23 11 12 12 110.2376 110.6161 110.616 109.3288 108.1632 113.3676 109.1338 109.8017 106.9387 109.3291 113.3672 108.1626 109.8023 109.1346 106.9381 111.5923 109.1174 109.2019 108.2609 113.0053 105.4182 111.5946 109.2024 109.1174 113.0056 108.2575 105.4182 114.8836 122.5443 122.5439 108.9909 115.1615 108.991 108.3758 106.6115 108.3759 122.7479 122.7474 114.5048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 2 3 2 3 11 12 11 12 10 10 10 10 16 13 16 13 -1 -1 -2 -2 179.9041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8929 180.0549 179.9419 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 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 4 4 17 17 18 18 5 5 19 19 20 20 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 10 10 10 10 6 13 14 6 13 14 7 15 16 7 15 16 21 22 23 21 22 23 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 10 7 10 7 10 6 10 6 10 6 10 11 12 11 12 -62.4492 178.8233 60.4136 174.8918 56.1642 -62.2455 62.4465 -60.4169 -178.8253 -174.8944 62.2421 -56.1662 -176.7746 61.2194 -60.7868 60.7872 -61.2188 176.775 54.2199 -65.3738 179.8753 172.3422 52.7486 -62.0024 -70.7418 169.6645 54.9136 -54.2154 -179.8733 65.3754 70.7463 -54.9116 -169.6628 -172.3376 62.0045 -52.7467 -48.4203 133.4651 71.6782 -106.4363 -171.9466 9.9388 48.4187 -133.4667 171.9478 -9.9377 -71.6791 106.4355 179.0051 -1.0252 1.0341 -178.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4210 LenP2D= 14898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.04D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.00472 0.00513 0.00783 0.01104 0.01602 0.01685 0.01685 0.02601 0.02623 0.02683 0.03978 0.04506 0.04544 0.05427 0.05462 0.06044 0.06158 0.06825 0.07258 0.07636 0.07838 0.08155 0.08627 0.08831 0.08846 0.09012 0.09013 0.09994 0.12430 0.15105 0.15976 0.16000 0.16162 0.17055 0.18218 0.21731 0.24965 0.24975 0.25000 0.27333 0.27571 0.29354 0.30787 0.31774 0.31881 0.32071 0.32113 0.32323 0.32385 0.32409 0.32485 0.32641 0.32660 0.33271 0.33371 0.33414 0.33587 0.40912 0.41451 0.54319 1.16265 1.30163 RFO step: Lambda=-3.50470049D-06. 1 2 3 0.00196950 0.00000421 0.00000000 0.00000603 0.00000529 0.00000529 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.78812 2.78810 2.78817 2.25968 2.25968 2.93945 2.08804 2.11684 2.93959 2.11685 2.08803 2.85468 2.09359 2.08499 2.85469 2.08501 2.09360 2.61850 2.08694 2.11298 2.08694 2.72522 2.72523 1.95342 1.97805 1.97798 1.92681 1.89975 1.95912 1.90136 1.90090 1.87445 1.92690 1.95909 1.89979 1.90082 1.90128 1.87450 1.92598 1.87486 1.92363 1.89545 1.95365 1.88793 1.92617 1.92361 1.87489 1.95366 1.89534 1.88783 2.00722 2.13764 2.13771 1.91296 1.98223 1.91293 1.88439 1.88424 1.88442 2.12787 2.12782 2.02749 3.14153 3.14132 3.14312 3.13977 -1.06178 3.13525 1.06264 2.95801 0.87186 -1.20075 1.06138 -1.06299 -3.13567 -2.95838 1.20044 -0.87224 -3.04837 1.12571 -0.98341 0.98392 -1.12519 3.04888 0.93304 -1.13041 3.09966 3.01822 0.95477 -1.09835 -1.22544 2.99429 0.94117 -0.93234 -3.09906 1.13111 1.22612 -0.94060 -2.99362 -3.01757 1.09889 -0.95412 -0.86581 2.23921 1.18497 -1.99319 -3.01503 0.08999 0.86548 -2.23954 3.01481 -0.09021 -1.18539 1.99278 -3.12439 0.02247 -0.02209 3.12477 0.00026 0.00027 0.00035 0.00097 0.00097 -0.00011 -0.00008 0.00001 -0.00010 0.00001 -0.00008 -0.00001 -0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00025 0.00004 0.00000 0.00004 0.00025 0.00025 -0.00006 0.00001 0.00001 -0.00003 -0.00001 -0.00007 0.00001 0.00004 0.00005 -0.00003 -0.00006 -0.00001 0.00004 0.00002 0.00005 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00005 -0.00003 -0.00003 0.00001 -0.00019 0.00001 0.00010 -0.00002 0.00010 0.00009 0.00009 -0.00018 -0.00006 -0.00004 -0.00019 0.00022 0.00001 0.00002 0.00000 0.00004 0.00004 0.00003 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 0.00004 0.00003 0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00005 -0.00001 0.00008 0.00005 0.00008 -0.00001 -0.00001 0.00002 -0.00008 -0.00008 -0.00005 0.00001 0.00002 0.00005 -0.00002 -0.00005 0.00000 -0.00003 0.00000 -0.00003 0.00002 0.00005 0.00001 0.00003 0.00000 0.00003 -0.00003 0.00006 -0.00006 0.00003 0.00058 0.00059 0.00048 0.00051 0.00051 -0.00069 -0.00014 0.00015 -0.00069 0.00015 -0.00014 0.00023 0.00005 -0.00001 0.00023 -0.00001 0.00005 -0.00008 -0.00005 0.00019 -0.00005 0.00016 0.00016 -0.00083 -0.00095 -0.00095 0.00007 0.00013 -0.00097 0.00002 0.00035 0.00043 0.00007 -0.00097 0.00013 0.00035 0.00002 0.00043 0.00076 -0.00005 0.00024 -0.00061 -0.00036 -0.00001 0.00075 0.00024 -0.00006 -0.00036 -0.00061 0.00000 0.00047 -0.00022 -0.00022 -0.00002 -0.00080 -0.00002 0.00027 0.00036 0.00027 -0.00001 -0.00001 0.00002 -0.00069 -0.00065 -0.00215 0.00232 -0.00092 -0.00107 -0.00109 0.00190 0.00175 0.00173 0.00093 0.00110 0.00108 -0.00189 -0.00172 -0.00174 -0.00158 -0.00138 -0.00118 0.00122 0.00142 0.00162 -0.00067 -0.00032 -0.00042 -0.00046 -0.00011 -0.00021 0.00027 0.00061 0.00052 0.00066 0.00042 0.00032 -0.00027 -0.00052 -0.00062 0.00045 0.00020 0.00011 0.00296 0.00391 0.00296 0.00391 0.00235 0.00330 -0.00296 -0.00391 -0.00235 -0.00330 -0.00296 -0.00391 -0.00056 -0.00049 0.00047 0.00054 0.00068 0.00067 0.00076 0.00018 0.00018 0.00015 -0.00009 -0.00015 0.00015 -0.00015 -0.00009 -0.00043 -0.00002 0.00015 -0.00044 0.00015 -0.00002 -0.00038 0.00015 -0.00024 0.00015 0.00043 0.00043 -0.00019 -0.00036 -0.00034 0.00006 -0.00050 -0.00014 0.00001 0.00014 0.00043 0.00005 -0.00013 -0.00050 0.00013 0.00003 0.00043 -0.00064 0.00024 -0.00031 0.00072 0.00055 -0.00055 -0.00066 -0.00029 0.00024 0.00054 0.00072 -0.00054 -0.00095 0.00044 0.00045 0.00000 -0.00031 0.00000 0.00044 -0.00059 0.00044 0.00034 0.00034 -0.00070 -0.00032 0.00031 0.00024 0.00051 0.00113 0.00138 0.00125 0.00209 0.00234 0.00222 -0.00109 -0.00121 -0.00134 -0.00207 -0.00218 -0.00232 -0.00012 -0.00048 -0.00084 0.00078 0.00042 0.00007 0.00145 0.00080 0.00149 0.00089 0.00023 0.00093 0.00149 0.00084 0.00153 -0.00151 -0.00153 -0.00087 -0.00154 -0.00157 -0.00090 -0.00094 -0.00096 -0.00030 -0.00373 -0.00531 -0.00338 -0.00496 -0.00326 -0.00484 0.00375 0.00534 0.00329 0.00487 0.00341 0.00499 -0.00094 0.00256 -0.00266 0.00083 0.00125 0.00125 0.00125 0.00069 0.00069 -0.00054 -0.00023 0.00001 -0.00054 0.00001 -0.00023 -0.00020 0.00003 0.00014 -0.00020 0.00014 0.00003 -0.00046 0.00010 -0.00005 0.00010 0.00059 0.00059 -0.00100 -0.00128 -0.00126 0.00014 -0.00037 -0.00112 0.00003 0.00049 0.00086 0.00013 -0.00110 -0.00038 0.00048 0.00005 0.00087 0.00014 0.00018 -0.00007 0.00011 0.00019 -0.00055 0.00011 -0.00005 0.00018 0.00018 0.00011 -0.00054 -0.00046 0.00021 0.00022 -0.00003 -0.00110 -0.00002 0.00071 -0.00023 0.00072 0.00033 0.00033 -0.00069 -0.00100 -0.00034 -0.00191 0.00284 0.00020 0.00031 0.00016 0.00399 0.00409 0.00395 -0.00017 -0.00011 -0.00026 -0.00396 -0.00391 -0.00406 -0.00171 -0.00186 -0.00202 0.00200 0.00185 0.00169 0.00078 0.00047 0.00107 0.00043 0.00012 0.00072 0.00176 0.00145 0.00205 -0.00084 -0.00112 -0.00054 -0.00182 -0.00209 -0.00152 -0.00049 -0.00076 -0.00019 -0.00077 -0.00140 -0.00041 -0.00104 -0.00091 -0.00154 0.00080 0.00143 0.00095 0.00158 0.00045 0.00108 -0.00150 0.00207 -0.00219 0.00138 2.78938 2.78936 2.78942 2.26037 2.26037 2.93891 2.08781 2.11685 2.93905 2.11685 2.08780 2.85448 2.09362 2.08513 2.85449 2.08515 2.09363 2.61804 2.08703 2.11293 2.08704 2.72581 2.72582 1.95242 1.97677 1.97672 1.92695 1.89938 1.95801 1.90140 1.90139 1.87532 1.92703 1.95800 1.89941 1.90130 1.90133 1.87537 1.92611 1.87504 1.92356 1.89556 1.95384 1.88737 1.92628 1.92356 1.87508 1.95384 1.89545 1.88729 2.00677 2.13785 2.13793 1.91294 1.98112 1.91290 1.88510 1.88401 1.88514 2.12820 2.12815 2.02680 3.14053 3.14098 3.14120 3.14261 -1.06158 3.13556 1.06280 2.96200 0.87595 -1.19681 1.06121 -1.06310 -3.13593 -2.96234 1.19653 -0.87630 -3.05008 1.12385 -0.98543 0.98592 -1.12333 3.05057 0.93383 -1.12993 3.10073 3.01865 0.95489 -1.09763 -1.22368 2.99574 0.94322 -0.93318 -3.10018 1.13056 1.22431 -0.94269 -2.99514 -3.01805 1.09813 -0.95431 -0.86658 2.23781 1.18456 -1.99423 -3.01595 0.08844 0.86628 -2.23811 3.01575 -0.08864 -1.18493 1.99386 -3.12589 0.02454 -0.02428 3.12615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000968 0.000150 0.009274 0.001970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.623797e-06 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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 4 5 9 11 12 6 13 14 7 15 16 8 17 18 8 19 20 10 21 22 23 11 12 1.4754 1.4754 1.4754 1.1958 1.1958 1.5555 1.1049 1.1202 1.5556 1.1202 1.1049 1.5106 1.1079 1.1033 1.5106 1.1033 1.1079 1.3856 1.1044 1.1181 1.1044 1.4421 1.4421 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.001|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002 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 4 4 5 1 1 1 6 6 13 1 1 1 7 7 15 4 4 4 8 8 17 5 5 5 8 8 19 6 6 7 1 1 1 21 21 22 8 8 11 1 1 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 9 9 9 9 9 9 10 10 10 5 9 9 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 20 19 20 20 7 10 10 21 22 23 22 23 23 11 12 12 111.9229 113.3342 113.3301 110.398 108.8474 112.2495 108.94 108.9135 107.3983 110.4031 112.2479 108.8497 108.9092 108.9356 107.4011 110.3504 107.4215 110.216 108.6015 111.936 108.1701 110.3611 110.2145 107.4235 111.9362 108.5951 108.1648 115.0055 122.4778 122.482 109.6047 113.5731 109.6026 107.9674 107.9589 107.9695 121.9178 121.9152 116.1664 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 A40 A41 A42 2 3 2 11 12 11 10 10 10 16 13 16 -1 -1 -2 179.9966 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002 179.9847 180.0873 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 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 1 1 1 13 13 13 14 14 14 1 1 1 15 15 15 16 16 16 4 4 17 17 18 18 5 5 19 19 20 20 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 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 8 8 8 10 10 10 6 13 14 6 13 14 7 15 16 7 15 16 21 22 23 21 22 23 8 17 18 8 17 18 8 17 18 8 19 20 8 19 20 8 19 20 7 10 7 10 7 10 6 10 6 10 6 10 11 12 11 -60.8356 179.6366 60.8847 169.4816 49.9539 -68.7981 60.8124 -60.9049 -179.6607 -169.5026 68.7801 -49.9757 -174.6587 64.4985 -56.3454 56.3744 -64.4684 174.6878 53.4595 -64.7675 177.5973 172.9313 54.7042 -62.931 -70.2127 171.5603 53.9251 -53.4189 -177.5632 64.8076 70.2518 -53.8926 -171.5218 -172.8938 62.9619 -54.6673 -49.6073 128.2975 67.894 -114.2013 -172.7487 5.156 49.5884 -128.3163 172.7357 -5.1689 -67.9177 114.1777 -179.0146 1.2874 -1.2657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:9,6,7,4,5,11,12,8,10,2,3,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:6.2,7.2,8.3,9.3,10.1,11.1/rA:23NN1N1CCCCC3CC3C2C2HHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s8;s2s10;s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.998377 0.000000 5.998280 4.353534 0.000000 1.498881 5.893386 4.901556 0.000000 1.498888 4.901674 5.893384 2.459188 0.000000 2.479235 4.954548 3.680589 1.540082 2.930100 0.000000 2.479235 3.680740 4.954490 2.930072 1.540070 2.526675 0.000000 2.886954 3.514436 3.514360 2.513472 2.513496 1.498897 1.498896 0.000000 1.492239 7.262095 7.262017 2.459373 2.459377 3.811501 3.811498 4.310342 0.000000 4.211268 2.586958 2.586958 3.668319 3.668345 2.508963 2.508958 1.361240 5.585194 0.000000 5.116423 1.156424 3.437100 4.855171 4.201820 3.838757 2.942108 2.450748 6.439280 1.430536 0.000000 5.116449 3.437022 1.156423 4.201844 4.855242 2.942105 3.838749 2.450743 6.439328 1.430537 2.406338 0.000000 2.127050 6.919223 5.424763 1.112637 3.414370 2.175577 3.929251 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2.445224 0.000000 2.489210 5.024217 3.719001 1.555488 2.941232 0.000000 2.489341 3.719294 5.024192 2.941132 1.555563 2.548188 0.000000 2.884520 3.569917 3.569831 2.517113 2.517345 1.510629 1.510637 0.000000 1.475435 7.272598 7.272363 2.465409 2.465341 3.822984 3.823098 4.322875 0.000000 4.204260 2.637892 2.637900 3.663589 3.663959 2.539686 2.539745 1.385649 5.594001 0.000000 5.095753 1.195769 3.520360 4.843286 4.180271 3.872863 2.959922 2.472393 6.432555 1.442124 0.000000 5.095701 3.520298 1.195770 4.179906 4.843726 2.959775 3.872893 2.472368 6.432535 1.442131 2.448203 0.000000 2.109748 6.943068 5.418773 1.104944 3.392497 2.180864 3.934213 3.462266 2.635652 4.572372 5.840195 4.879229 0.000000 2.164077 5.835223 4.741749 1.120182 2.751703 2.191788 3.374263 2.843510 2.839793 3.701817 4.806829 4.096785 1.793296 0.000000 2.164051 4.742276 5.836232 2.751836 1.120187 3.374782 2.191801 2.844049 2.839547 3.702562 4.097250 4.807883 3.753153 2.583576 0.000000 2.109764 5.419561 6.943337 3.392515 1.104939 3.934102 2.180869 3.462367 2.635757 4.572709 4.879723 5.840562 4.207468 3.753185 1.793327 0.000000 2.747782 5.566815 4.336838 2.163065 3.365780 1.107881 2.856181 2.139417 4.047775 3.205826 4.458002 3.635103 2.444738 3.085482 4.067846 4.173347 0.000000 3.442790 5.306032 2.957097 2.196130 3.927159 1.103328 3.501733 2.178213 4.644718 2.672633 4.111608 2.508756 2.539342 2.488399 4.170508 4.968469 1.790835 0.000000 3.442875 2.957498 5.306138 3.926911 2.196184 3.501730 1.103338 2.178229 4.644774 2.672740 2.508969 4.111726 4.968419 4.169696 2.488180 2.539528 3.872442 4.334366 0.000000 2.748304 4.336913 5.566502 3.366135 2.163162 2.856282 1.107888 2.139345 4.048316 3.205659 3.635064 4.457724 4.174075 4.067786 3.085490 2.444533 2.719835 3.872432 1.790789 0.000000 2.118949 7.585455 8.095185 3.410411 2.694993 4.594118 4.068911 4.888353 1.104359 6.181875 6.859768 7.171331 3.636248 3.845536 3.189318 2.389051 4.686471 5.522008 4.769959 4.136482 0.000000 2.178686 7.406531 7.406677 2.824033 2.823720 4.293649 4.293462 4.704089 1.118140 5.830601 6.609081 6.609324 3.061708 2.746046 2.745483 3.061538 4.751434 4.981610 4.981189 4.751645 1.797686 0.000000 2.118923 8.095257 7.584666 2.694823 3.410364 4.068564 4.594304 4.888200 1.104360 6.181607 7.171163 6.859307 2.388681 3.189265 3.845223 3.636442 4.135904 4.769496 5.522144 4.687295 1.786426 1.797710 0.000000 1.6407388 0.5719373 0.4463847 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4210 LenP2D= 14890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.14D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -512.868297677683 -512.921336161693 -0.053038484010 -512.957885815373 -0.036549653680 -512.681736930420 0.276148884952 -513.018187242888 -0.336450312468 -513.039635152019 -0.021447909131 -513.040025592707 -0.000390440689 -513.040040266440 -0.000014673733 -513.040042354308 -0.000002087867 -513.039852547641 0.000189806667 -513.039852736011 -0.000000188370 -513.039852753247 -0.000000017236 -513.039852880255 -0.000000127008 -513.039852924259 -0.000000044004 -513.039852927041 -0.000000002782 -513.039852927197 -0.000000000156 -513.039852927212 -0.000000000015 -513.039852927212 0.000000000000 -513.039852927 18 5.107721164746e+02 -2.472723012438e+03 8.084874964300e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.51203443e+00 -3.88213853e-03 2.90754743e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000333236 0.000144298 -0.018444160 0.047061683 -0.074118979 -0.009913311 0.046843991 0.074400369 -0.008795548 -0.009787723 -0.001470399 0.010953279 -0.009833245 0.001280840 0.010961341 0.002159353 0.014480673 0.005844776 0.002199640 -0.014566694 0.005636216 -0.011572571 -0.000049620 0.004915340 -0.001515899 -0.000121642 0.016439645 0.013571419 0.000049053 -0.004069743 -0.043163303 0.063515600 0.009038802 -0.042982324 -0.063772720 0.008075719 0.002251431 -0.003838158 -0.000716004 0.000493348 -0.002646736 -0.003994148 0.000497389 0.002708875 -0.003944071 0.002244035 0.003858892 -0.000654695 -0.002055253 -0.002500788 -0.004884900 0.001091520 -0.004027873 -0.000698822 0.001081024 0.004034696 -0.000635715 -0.002058976 0.002563460 -0.004857704 -0.000023057 -0.001908176 -0.000416199 0.003190224 0.000069969 -0.009452901 -0.000025942 0.001915059 -0.000387197 0.074400369 0.020773673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -513.048408888414 -513.049520971025 -0.001112082611 -513.049537877207 -0.000016906181 -513.049541851371 -0.000003974164 -513.049544544689 -0.000002693318 -513.049362279090 0.000182265599 -513.049362275691 0.000000003399 -513.049362085371 0.000000190320 -513.049362603494 -0.000000518123 -513.049362622970 -0.000000019476 -513.049362623627 -0.000000000657 -513.049362623667 -0.000000000039 -513.049362623668 -0.000000000001 -513.049362624 13 5.103554441454e+02 -2.465317774952e+03 8.050236142437e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O 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 -14.033172 -14.033170 -14.013435 -9.991514 -9.977504 -9.968542 -9.968515 -9.948049 -9.948036 -9.931854 -9.931832 -9.930316 -0.870655 -0.859576 -0.849810 -0.796233 -0.722324 -0.716435 -0.644225 -0.608307 -0.578649 -0.540588 -0.529290 -0.481044 -0.441979 -0.433930 -0.418705 -0.407985 -0.407704 -0.379535 -0.373082 -0.351123 -0.346535 -0.337658 -0.329881 -0.326286 -0.322044 -0.318551 -0.315912 -0.313975 -0.303984 -0.250795 -0.187117 -0.113131 -0.052617 -0.018957 -0.007241 0.055654 0.062316 0.073037 0.083141 0.091270 0.095113 0.097419 0.110004 0.110038 0.127132 0.128344 0.136431 0.149073 0.152754 0.165858 0.176976 0.184103 0.194181 0.202055 0.205315 0.221303 0.225286 0.249215 0.250368 0.265866 0.268730 0.277035 0.302192 0.317645 0.317931 0.323399 0.324502 0.339896 0.342541 0.353469 0.371600 0.375082 0.399984 0.405970 0.408523 0.420624 0.450724 0.469741 0.472145 0.494364 0.507757 0.528459 0.531550 0.556164 0.575623 0.589849 0.622091 0.628732 0.642593 0.683216 0.732439 0.754266 0.813490 0.820025 0.824084 0.853561 0.861071 0.921635 0.940376 0.955468 0.969753 1.009710 1.019933 1.025912 1.057713 1.063411 1.115776 1.119819 1.127186 1.151969 1.154645 1.211009 1.252601 1.265621 1.325083 1.397607 1.461613 1.461898 22.326971 22.500347 22.563243 22.568817 22.592298 22.614009 22.615438 22.667271 22.705959 31.462440 31.485053 31.502104 22.047756 22.048125 22.049433 15.955362 15.955708 15.946198 15.948933 15.957883 15.959051 15.954888 15.955973 15.957673 1.700334 2.118411 2.260004 1.678870 1.584734 1.435539 1.541810 1.407709 1.539887 1.627128 1.332502 1.109922 1.134658 1.086562 1.300343 1.117192 1.248148 1.152499 1.109411 1.145563 1.270544 1.176861 1.739731 1.477447 1.615951 1.442914 1.591589 1.731734 1.635989 1.472695 1.654059 1.593235 1.855370 1.840110 2.009447 1.219340 1.424229 1.309070 1.790169 1.126492 1.710206 1.369512 1.367616 1.172689 1.140960 1.206567 1.373687 1.187935 1.349239 1.149911 1.226646 1.588109 1.324354 1.340284 1.379049 1.383984 1.344112 1.426487 1.362382 1.697832 1.724712 1.664813 1.531164 1.582438 1.839292 1.790781 1.393842 1.505177 1.776599 1.951327 1.922304 1.926533 1.422145 1.325947 2.262586 2.189239 1.655636 1.936140 2.202390 2.005677 3.119381 1.791296 1.968805 1.811316 1.945025 2.183262 1.974685 1.934891 1.868772 1.900320 2.427954 1.919911 3.489469 3.597677 2.765830 2.837953 3.717539 2.993797 3.014598 2.737686 2.926980 3.111589 3.020229 2.568485 3.322657 2.725053 2.613344 2.617675 3.013603 2.750952 2.815769 2.831243 2.837829 2.819984 3.679971 3.805241 2.894066 4.045589 57.414341 57.396840 57.403021 57.411707 57.392709 57.414348 57.386169 57.393249 57.392365 80.060795 80.057419 80.073436 5.103554441454D+02 PT906.700S 2018-01-17T09:30:14.000+01:00 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 N N N C C C C C C C C C H H H H H H H H H H H -0.077052 0.023718 0.023706 -0.381155 -0.381151 -0.550269 -0.550301 0.403688 -0.628613 0.101277 -0.259941 -0.259916 0.231048 0.207898 0.207904 0.231049 0.245794 0.249424 0.249437 0.245794 0.231716 0.204227 0.231716 0.00000 -9.96854 -9.96851 -9.94805 -9.94804 -9.93185 -9.93183 -9.93032 -0.87066 -0.85958 -0.84981 -0.79623 -0.72232 -0.71643 -0.64422 -0.60831 -0.57865 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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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|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 1.15937 0.83096 0.83042 0.72811 0.90496 0.89722 1.21935 0.05183 0.03417 0.40974 1.16047 0.82959 0.95524 0.77292 0.87039 0.99179 0.83400 0.19303 0.17106 0.22600 1.16047 0.82959 0.95524 0.77292 0.86971 0.99332 0.83315 0.19318 0.17072 0.22619 1.17434 0.81422 0.73164 0.63598 0.86359 0.85001 0.91180 0.09418 0.10336 0.20267 1.17434 0.81422 0.73164 0.63598 0.86320 0.85122 0.91096 0.09372 0.10474 0.20177 1.17422 0.81412 0.72231 0.68326 0.88926 0.88936 0.91434 0.11344 0.14958 0.18675 1.17422 0.81412 0.72230 0.68328 0.88945 0.88874 0.91473 0.11367 0.14887 0.18728 1.17456 0.81379 0.76743 0.42563 0.90154 0.92514 0.68102 -0.09665 -0.11611 0.14086 1.17429 0.81434 0.73449 0.68663 0.80795 0.95405 0.91592 0.09901 0.23404 0.19687 1.17423 0.81408 0.74364 0.42669 0.91367 0.84402 0.89838 -0.10222 -0.05381 0.21580 1.17458 0.81360 0.78281 0.34391 0.83402 0.89953 0.79691 0.22373 0.16981 0.20715 1.17458 0.81360 0.78281 0.34391 0.83360 0.90046 0.79639 0.22408 0.16900 0.20760 0.51557 0.25301 0.50994 0.28586 0.50994 0.28587 0.51557 0.25301 0.50491 0.25165 0.51022 0.24062 0.51022 0.24062 0.50491 0.25164 0.51271 0.25766 0.50894 0.29340 0.51271 0.25768 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 N N N C C C C C C C C C H H H H H H H H H H H -0.066135 -0.004480 -0.004492 -0.381785 -0.381791 -0.536643 -0.536690 0.382791 -0.617592 0.125533 -0.246039 -0.246024 0.231420 0.204196 0.204194 0.231424 0.243433 0.249156 0.249160 0.243450 0.229635 0.197660 0.229615 0.00000 -2.61554729e+00 -5.23070424e-03 1.59858243e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6481 -0.0133 0.4063 6.6605 -83.0744 -80.4235 -70.7537 -0.0357 4.1399 -0.0698 -4.9905 -2.3396 7.3301 -0.0357 4.1399 -0.0698 -51.9763 -0.4325 3.4604 -46.7560 0.0596 -1.6380 10.3390 0.0950 7.9538 -0.4455 -2419.7590 -903.2838 -161.8775 -0.7338 8.9104 -1.5628 -3.0840 -31.5412 -2.5923 -652.6957 -432.6728 -166.0005 -1.6784 -1.1163 -0.1600 0 -513.0493626 6.772E-9 2.671E-4 -3.7103325,-1.7394469,5.4497794,-0.0265465,3.0778883,-0.0518803 C01 [X(C9H11N3)] -2.6155473 -0.0052307 0.1598582 @ -0.000036953 -0.000004710 0.000319437 0.000480072 -0.000846320 -0.000036346 0.000483995 0.000843196 -0.000010948 0.000276203 0.000515858 -0.000076958 0.000274732 -0.000512797 -0.000084406 -0.000100991 -0.000178278 -0.000043687 -0.000103451 0.000174916 -0.000043070 0.000287328 -0.000001260 0.000087466 -0.000402495 0.000004844 -0.000311114 -0.000741636 -0.000001565 0.000101108 -0.000247846 0.000703851 -0.000047691 -0.000257142 -0.000702480 -0.000088465 0.000028357 -0.000092296 0.000056484 -0.000026227 -0.000140361 -0.000023747 -0.000025053 0.000139189 -0.000019667 0.000026560 0.000094381 0.000058036 -0.000009002 0.000020455 -0.000016449 0.000004594 0.000059026 0.000030241 0.000005903 -0.000058500 0.000031499 -0.000009994 -0.000017600 -0.000016346 -0.000024944 -0.000011019 0.000066067 0.000142505 0.000000286 0.000003032 -0.000024516 0.000011183 0.000065524 150.1164 AuxInfo=1/0/N:9,6,7,4,5,11,12,8,10,2,3,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:6.2,7.2,8.3,9.3,10.1,11.1/rA:23NN1N1CCCCC3CC3C2C2HHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s8;s2s10;s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000242456 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.1164 0 1 AuxInfo=1/0/N:9,6,7,4,5,11,12,8,10,2,3,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:6.2,7.2,8.3,9.3,10.1,11.1/rA:23NN1N1CCCCC3CC3C2C2HHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s8;s2s10;s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18257.inp" -scrdir="/scratch/" chk=000242456-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 000242456 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000847 0.000263 0.030035 0.010331 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.053823e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 636.8893396276 142 332 142 43 43 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 23 23 23 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 0 150.1164 AuxInfo=1/0/N:9,6,7,4,5,11,12,8,10,2,3,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:6.2,7.2,8.3,9.3,10.1,11.1/rA:23NN1N1CCCCC3CC3C2C2HHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s8;s2s10;s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.999532 0.000000 5.999288 4.477916 0.000000 1.475410 5.910198 4.896962 0.000000 1.475401 4.897507 5.910532 2.445223 0.000000 2.489210 5.024217 3.719000 1.555488 2.941232 0.000000 2.489342 3.719294 5.024192 2.941132 1.555564 2.548189 0.000000 2.884520 3.569917 3.569831 2.517112 2.517345 1.510629 1.510638 0.000000 1.475435 7.272599 7.272363 2.465408 2.465341 3.822984 3.823098 4.322875 0.000000 4.204260 2.637892 2.637899 3.663589 3.663959 2.539686 2.539745 1.385649 5.594001 0.000000 5.095753 1.195769 3.520360 4.843286 4.180272 3.872864 2.959922 2.472393 6.432556 1.442124 0.000000 5.095701 3.520298 1.195769 4.179906 4.843726 2.959775 3.872894 2.472368 6.432535 1.442131 2.448204 0.000000 2.109748 6.943069 5.418774 1.104945 3.392497 2.180864 3.934214 3.462267 2.635652 4.572372 5.840195 4.879230 0.000000 2.164076 5.835224 4.741749 1.120183 2.751703 2.191788 3.374263 2.843510 2.839793 3.701817 4.806830 4.096785 1.793296 0.000000 2.164051 4.742276 5.836232 2.751836 1.120187 3.374782 2.191801 2.844049 2.839548 3.702562 4.097250 4.807883 3.753153 2.583576 0.000000 2.109764 5.419562 6.943337 3.392514 1.104939 3.934103 2.180869 3.462368 2.635756 4.572709 4.879724 5.840563 4.207468 3.753185 1.793327 0.000000 2.747782 5.566815 4.336837 2.163064 3.365779 1.107881 2.856182 2.139417 4.047775 3.205826 4.458002 3.635104 2.444738 3.085481 4.067846 4.173347 0.000000 3.442790 5.306032 2.957097 2.196130 3.927159 1.103328 3.501734 2.178213 4.644719 2.672633 4.111608 2.508756 2.539343 2.488399 4.170508 4.968469 1.790835 0.000000 3.442876 2.957498 5.306138 3.926911 2.196184 3.501731 1.103338 2.178230 4.644775 2.672740 2.508969 4.111726 4.968420 4.169696 2.488181 2.539529 3.872443 4.334367 0.000000 2.748304 4.336914 5.566502 3.366134 2.163163 2.856283 1.107888 2.139346 4.048316 3.205660 3.635065 4.457725 4.174075 4.067786 3.085491 2.444534 2.719836 3.872433 1.790789 0.000000 2.118949 7.585455 8.095186 3.410411 2.694994 4.594119 4.068912 4.888353 1.104359 6.181875 6.859769 7.171332 3.636249 3.845537 3.189319 2.389050 4.686472 5.522009 4.769960 4.136481 0.000000 2.178686 7.406531 7.406678 2.824033 2.823719 4.293650 4.293462 4.704090 1.118140 5.830601 6.609082 6.609325 3.061709 2.746047 2.745483 3.061537 4.751435 4.981611 4.981189 4.751646 1.797687 0.000000 2.118923 8.095257 7.584667 2.694823 3.410364 4.068565 4.594304 4.888200 1.104360 6.181608 7.171164 6.859307 2.388681 3.189265 3.845224 3.636441 4.135904 4.769497 5.522145 4.687295 1.786426 1.797711 0.000000 C9H11N3 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 0 150.1164 AuxInfo=1/0/N:9,6,7,4,5,11,12,8,10,2,3,1/E:(2,3)(4,5)(6,7)(10,11)/CRV:6.2,7.2,8.3,9.3,10.1,11.1/rA:23NN1N1CCCCC3CC3C2C2HHHHHHHHHHH/rB:;;s1;s1;s4;s5;s6s7;s1;s8;s2s10;s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6407389 0.5719372 0.4463847 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= 4465 NPrTT= 22863 LenC2= 4210 LenP2D= 14890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.14D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -512.883430388329 -512.928428154467 -0.044997766137 -512.954397601804 -0.025969447338 -512.704508559677 0.249889042128 -513.033380383107 -0.328871823431 -513.049181605322 -0.015801222214 -513.049552965342 -0.000371360021 -513.049587942593 -0.000034977251 -513.049595816786 -0.000007874193 -513.049360386041 0.000235430745 -513.049360053808 0.000000332233 -513.049360485568 -0.000000431760 -513.049360729614 -0.000000244046 -513.049360863314 -0.000000133700 -513.049360863965 -0.000000000651 -513.049360864228 -0.000000000264 -513.049360864239 -0.000000000010 -513.049360864224 0.000000000015 -513.049360864 18 5.103554388033e+02 -2.465317664836e+03 8.050235255414e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.91D-15 1.39D-09 XBig12= 3.62D+02 1.43D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.91D-15 1.39D-09 XBig12= 2.21D+02 3.85D+00. 69 vectors produced by pass 2 Test12= 5.91D-15 1.39D-09 XBig12= 2.21D+00 2.29D-01. 69 vectors produced by pass 3 Test12= 5.91D-15 1.39D-09 XBig12= 1.46D-03 5.24D-03. 40 vectors produced by pass 4 Test12= 5.91D-15 1.39D-09 XBig12= 4.16D-07 8.67D-05. 5 vectors produced by pass 5 Test12= 5.91D-15 1.39D-09 XBig12= 4.74D-11 6.87D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.39D-09 XBig12= 3.22D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 323 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.401 0.000 120.316 -8.250 0.000 72.821 279.867 -0.002 235.675 -36.922 -0.002 125.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT868.900S 2018-01-17T09:34:14.000+01:00 -14.03317 -14.03317 -14.01344 -9.99152 -9.97750 -9.96854 -9.96852 -9.94805 -9.94804 -9.93186 -9.93184 -9.93031 -0.87066 -0.85958 -0.84981 -0.79623 -0.72232 -0.71644 -0.64422 -0.60831 -0.57865 -0.54059 -0.52929 -0.48104 -0.44198 -0.43393 -0.41871 -0.40798 -0.40771 -0.37954 -0.37308 -0.35112 -0.34653 -0.33766 -0.32988 -0.32629 -0.32205 -0.31855 -0.31591 -0.31398 -0.30398 -0.25080 -0.18712 -0.11313 -0.05262 -0.01896 -0.00724 0.05565 0.06232 0.07303 0.08314 0.09127 0.09512 0.09742 0.11000 0.11004 0.12713 0.12834 0.13643 0.14907 0.15275 0.16586 0.17697 0.18410 0.19418 0.20205 0.20531 0.22130 0.22529 0.24921 0.25036 0.26587 0.26873 0.27703 0.30219 0.31765 0.31793 0.32340 0.32451 0.33989 0.34255 0.35347 0.37161 0.37507 0.39999 0.40597 0.40852 0.42062 0.45072 0.46974 0.47214 0.49437 0.50775 0.52846 0.53154 0.55617 0.57561 0.58985 0.62209 0.62875 0.64260 0.68321 0.73244 0.75429 0.81347 0.82002 0.82408 0.85356 0.86107 0.92164 0.94036 0.95547 0.96975 1.00970 1.01993 1.02591 1.05770 1.06341 1.11578 1.11982 1.12719 1.15197 1.15464 1.21101 1.25260 1.26562 1.32509 1.39759 1.46161 1.46190 22.32697 22.50035 22.56325 22.56881 22.59230 22.61401 22.61544 22.66727 22.70596 31.46244 31.48505 31.50210 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 N N N C C C C C C C C C H H H H H H H H H H H -0.066147 -0.004488 -0.004500 -0.381772 -0.381760 -0.536769 -0.536788 0.382909 -0.617568 0.125496 -0.246014 -0.245995 0.231427 0.204204 0.204192 0.231427 0.243451 0.249173 0.249170 0.243459 0.229629 0.197655 0.229610 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N C C C C C C C C C -0.066147 -0.004488 -0.004500 0.053860 0.053859 -0.044145 -0.044159 0.382909 0.039326 0.125496 -0.246014 -0.245995 0.00000 -2.60973799e+00 -1.72655607e-04 2.35703937e-01 1.57400822e+02 4.15894025e-04 1.20316345e+02 -8.24989748e+00 -2.40453140e-04 7.28209093e+01 -17.7540 -6.2351 -0.0007 -0.0006 -0.0004 0.6262 47.6210 78.0011 114.1211 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.6196 77.9714 114.0981 125.9577 152.9003 201.8795 214.0377 225.0419 317.1770 329.0804 350.1630 374.6063 439.5856 465.3980 479.4787 516.7974 569.0438 590.7822 639.2241 731.5538 753.0495 809.6631 904.9567 928.6816 993.8231 999.3425 1024.1881 1060.6126 1067.6211 1119.1576 1144.1617 1152.7216 1162.4042 1177.4643 1231.6195 1267.0021 1292.9859 1293.9098 1309.7538 1313.2736 1357.1004 1370.1854 1436.1552 1441.7784 1455.0932 1465.6268 1469.2377 1487.2029 1487.5613 1589.2435 2175.8578 2182.2541 2853.0267 2856.2012 2879.1321 2989.4273 2993.4691 3025.4610 3040.2607 3044.5302 3074.6409 3075.9272 3083.2629 4.2648 4.5283 4.7615 9.5853 3.2893 1.8942 6.7751 1.3167 3.0735 2.3116 2.4152 3.7247 5.2073 2.4442 3.8807 7.2226 4.4045 11.0682 5.4305 4.2348 2.6763 1.5472 3.8822 2.2481 2.3180 1.4875 2.8784 1.8450 1.9591 1.4470 2.3040 3.6899 1.1207 2.3883 1.3102 1.6283 2.3328 1.5357 1.6495 1.3395 1.5622 1.3911 1.1636 1.0989 1.0986 1.0502 1.0726 1.0550 1.1048 7.5230 12.6312 12.6430 1.0718 1.0687 1.0570 1.0628 1.0628 1.0746 1.0882 1.0903 1.0977 1.0989 1.1010 0.0057 0.0162 0.0365 0.0896 0.0453 0.0455 0.1829 0.0393 0.1822 0.1475 0.1745 0.3080 0.5929 0.3119 0.5257 1.1365 0.8403 2.2761 1.3074 1.3353 0.8942 0.5976 1.8732 1.1424 1.3489 0.8752 1.7789 1.2228 1.3156 1.0678 1.7771 2.8888 0.8922 1.9509 1.1710 1.5400 2.2978 1.5148 1.6672 1.3611 1.6952 1.5387 1.4141 1.3459 1.3705 1.3291 1.3642 1.3748 1.4404 11.1949 35.2334 35.4741 5.1403 5.1369 5.1623 5.5959 5.6113 5.7955 5.9261 5.9542 6.1140 6.1260 6.1670 2.2635 0.0081 1.6823 2.5928 11.4888 0.1148 4.8635 0.2828 7.8769 0.6018 4.8982 0.7578 0.1992 1.5158 0.4106 0.0666 2.1398 0.0477 0.0545 4.9385 9.4558 1.1424 0.5335 0.0005 8.6749 1.3958 35.7588 17.8546 11.0192 14.3304 46.4213 2.1091 4.4144 1.3051 2.7992 10.9950 0.5611 13.2423 8.1369 31.1482 0.9484 28.5684 6.6631 14.8909 15.0485 22.6394 0.3260 10.4130 13.7370 90.2775 12.3480 30.8244 46.6287 63.7364 196.7600 1.0860 12.7369 43.3240 36.4040 29.0860 15.9952 8.5902 30.0022 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.00 0.06 0.09 0.00 0.14 0.09 0.00 0.14 -0.08 -0.01 -0.06 -0.08 0.01 -0.06 0.00 0.01 -0.20 0.00 -0.01 -0.20 0.00 0.00 -0.18 -0.12 0.00 0.25 0.03 0.00 -0.04 0.06 0.00 0.05 0.06 0.00 0.05 -0.05 0.00 -0.01 -0.20 -0.04 -0.09 -0.20 0.04 -0.09 -0.05 0.00 -0.01 0.11 0.07 -0.17 -0.01 -0.01 -0.29 -0.01 0.01 -0.29 0.11 -0.07 -0.17 -0.07 0.00 0.32 -0.27 0.00 0.25 -0.07 0.00 0.32 0.00 0.02 0.00 0.15 0.01 0.22 -0.15 0.01 -0.22 0.00 0.06 0.16 0.00 0.06 -0.16 0.02 -0.08 0.13 -0.02 -0.08 -0.13 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 -0.04 0.00 0.06 -0.02 0.08 -0.06 -0.02 -0.08 0.02 0.02 0.31 -0.03 0.22 0.17 0.03 0.22 -0.17 -0.02 0.02 -0.31 0.05 -0.19 0.15 0.04 -0.06 0.22 -0.04 -0.06 -0.22 -0.05 -0.19 -0.15 -0.01 0.05 -0.14 0.00 0.28 0.00 0.01 0.05 0.14 0.00 -0.09 0.00 -0.25 -0.06 0.09 0.25 -0.06 -0.09 -0.11 0.02 0.14 0.11 0.02 -0.14 -0.06 0.05 0.06 0.06 0.05 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