Gaussian 09 GINC-KIMIK2019 CBGUSER 000241716 EM64L-G09RevD.01 19-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 136.1097 0 1 AuxInfo=1/0/N:8,9,5,10,11,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.2,5.2,10.1,11.1/rA:21N1N1CCCCCCCC2C2HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12799.inp" -scrdir="/scratch/" chk=000241716.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 000241716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 5 6 8 12 5 7 9 13 14 15 7 10 16 11 17 9 18 19 20 21 1.1553 1.155 1.5546 1.5686 1.5526 1.0964 1.5538 1.5688 1.5526 1.0967 1.098 1.0973 1.574 1.4543 1.1218 1.4562 1.1194 1.5526 1.1015 1.1003 1.0998 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 14 3 3 3 7 7 10 4 4 4 6 6 11 3 3 3 9 9 18 4 4 4 8 8 20 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 8 12 8 12 12 7 9 13 9 13 13 4 14 15 14 15 15 7 10 16 10 16 16 6 11 17 11 17 17 9 18 19 18 19 19 8 20 21 20 21 21 100.5369 101.7166 116.3741 109.472 113.124 114.2416 101.9532 101.8602 116.1498 107.1665 113.7321 114.5193 94.1487 113.4849 114.4638 113.5248 114.1115 107.0009 102.8793 113.6048 109.1238 112.2317 110.4453 108.454 102.9034 111.7053 110.6054 111.6174 111.041 108.8968 103.5643 110.7544 112.7037 111.4763 112.2064 106.2613 103.3811 112.5893 110.8775 112.1675 111.4961 106.4478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 1 2 1 2 10 11 10 11 6 7 6 7 19 15 19 15 -1 -1 -2 -2 180.2643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0706 179.7395 179.6493 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 6 6 6 12 12 12 7 7 7 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 5 7 7 7 13 13 13 3 3 3 10 10 10 16 16 16 3 3 3 18 18 18 19 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 14 15 4 14 15 4 14 15 7 10 16 7 10 16 7 10 16 9 18 19 9 18 19 9 18 19 3 14 15 3 14 15 3 14 15 6 11 17 6 11 17 6 11 17 8 20 21 8 20 21 8 20 21 4 11 17 4 11 17 4 11 17 4 20 21 4 20 21 4 20 21 57.6749 175.57 -61.2057 -54.9599 62.9353 -173.8405 -179.7709 -61.8758 61.3484 -38.6687 -160.2343 78.6244 67.8812 -53.6844 -174.8257 -163.4715 74.9629 -46.1784 35.0314 -84.5846 156.5239 -70.7172 169.6667 50.7753 161.2554 41.6393 -77.2521 -55.6525 -173.5148 63.5146 55.0019 -62.8604 174.169 -179.8626 62.2751 -60.6955 32.7645 -87.1023 151.4268 -73.8106 166.3226 44.8517 158.5797 38.7129 -82.758 -34.9629 -156.2309 84.6319 71.6779 -49.5901 -168.7272 -161.1738 77.5582 -41.579 3.6079 123.5354 -114.7494 126.1016 -113.9709 7.7442 -112.745 7.1825 128.8976 -0.0652 121.4872 -119.2343 119.0555 -119.3921 -0.1136 -121.891 -0.3386 118.9399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3631 LenP2D= 13418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.25D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00683 0.01341 0.01372 0.01522 0.02173 0.02642 0.02835 0.03334 0.04172 0.04275 0.04518 0.04732 0.04992 0.05138 0.05304 0.05500 0.05692 0.05778 0.05910 0.06708 0.06768 0.06914 0.07204 0.07232 0.07428 0.07996 0.08461 0.08920 0.09208 0.10352 0.10947 0.11839 0.14251 0.17472 0.20979 0.23734 0.23952 0.25265 0.25527 0.25746 0.26882 0.28460 0.30711 0.31590 0.33143 0.33521 0.33564 0.33682 0.33819 0.33933 0.34065 0.34194 0.37036 0.37533 0.95269 1.31029 RFO step: Lambda=-4.12778271D-06. 1 2 3 0.00082236 0.00000142 0.00000000 0.00000167 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.25691 2.25698 2.93722 2.97122 2.94003 2.08069 2.93670 2.97335 2.94367 2.07996 2.08482 2.08667 3.02934 2.77465 2.09022 2.77918 2.08844 2.97535 2.08626 2.08526 2.08673 2.08650 1.75318 1.78420 2.03896 1.91098 1.95634 1.99793 1.77697 1.78227 2.03718 1.87551 1.96661 2.00151 1.65259 1.96336 1.98879 1.96507 1.98155 1.90402 1.79312 2.00224 1.90017 1.97622 1.90523 1.88374 1.78529 1.97027 1.93370 1.94969 1.93333 1.89088 1.79917 1.91935 1.95759 1.94302 1.96935 1.87582 1.80351 1.95723 1.92144 1.96509 1.94144 1.87578 3.13592 3.12793 3.13583 3.13254 1.01247 3.05126 -1.05306 -0.95585 1.08295 -3.02138 3.13220 -1.11219 1.06667 -0.66438 -2.81661 1.35414 1.20454 -0.94769 -3.06013 -2.84176 1.28919 -0.82325 0.60747 -1.46596 2.73085 -1.24043 2.96933 0.88295 2.82920 0.75577 -1.33060 -0.98682 -3.02421 1.08457 0.95052 -1.08686 3.02192 -3.13555 1.11025 -1.06415 0.58300 -1.51473 2.64419 -1.28262 2.90283 0.77857 2.77902 0.68128 -1.44298 -0.59931 -2.72008 1.47562 1.26259 -0.85818 -2.94566 -2.81958 1.34283 -0.74465 0.05009 2.16210 -2.01136 2.21960 -1.95158 0.15815 -1.96478 0.14723 2.25695 -0.00472 2.11075 -2.06575 2.05216 -2.11556 -0.00887 -2.12013 -0.00466 2.10203 -0.00118 -0.00119 0.00003 0.00014 0.00014 -0.00006 0.00013 -0.00006 0.00005 -0.00006 0.00003 0.00008 -0.00010 -0.00008 -0.00002 -0.00014 0.00004 -0.00011 0.00002 0.00003 0.00007 0.00000 0.00002 -0.00001 -0.00007 0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00004 0.00004 0.00001 -0.00004 -0.00009 0.00005 0.00004 0.00007 0.00007 -0.00012 -0.00005 0.00005 0.00002 -0.00002 0.00004 -0.00004 0.00006 -0.00006 -0.00002 0.00002 -0.00002 0.00003 0.00001 0.00004 0.00004 0.00003 -0.00004 -0.00007 -0.00001 0.00004 0.00001 0.00001 0.00002 -0.00006 -0.00027 0.00003 0.00012 0.00001 0.00001 0.00005 -0.00003 -0.00003 0.00002 -0.00007 0.00004 0.00008 0.00000 -0.00005 -0.00003 -0.00002 -0.00005 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00008 0.00002 0.00005 0.00005 0.00000 0.00003 -0.00002 -0.00008 -0.00004 -0.00001 -0.00004 0.00001 0.00004 0.00001 0.00006 -0.00002 -0.00005 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00005 -0.00001 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00005 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00005 -0.00002 -0.00002 0.00002 -0.00003 0.00005 0.00009 0.00003 -0.00005 -0.00001 -0.00007 -0.00066 -0.00067 0.00012 0.00054 0.00030 -0.00020 0.00036 0.00032 -0.00012 -0.00016 0.00019 0.00038 -0.00216 0.00027 -0.00009 -0.00008 0.00007 -0.00106 0.00018 0.00030 0.00032 0.00012 -0.00030 -0.00045 -0.00064 0.00042 0.00117 -0.00029 -0.00024 -0.00005 -0.00057 0.00027 0.00052 0.00004 -0.00027 0.00063 0.00035 0.00094 0.00044 -0.00175 0.00022 -0.00088 -0.00014 0.00046 0.00081 -0.00037 0.00038 -0.00138 -0.00041 0.00120 0.00022 0.00001 0.00034 0.00032 0.00039 0.00079 -0.00008 -0.00162 -0.00005 0.00030 0.00010 0.00014 0.00078 -0.00118 -0.00203 0.00194 0.00085 -0.00052 0.00006 0.00117 -0.00042 -0.00017 0.00094 -0.00064 0.00096 0.00207 0.00048 -0.00045 -0.00066 0.00051 -0.00094 -0.00116 0.00002 -0.00009 -0.00030 0.00087 0.00038 -0.00087 0.00070 0.00077 -0.00048 0.00109 -0.00094 -0.00219 -0.00062 0.00013 -0.00073 0.00052 0.00033 -0.00053 0.00073 -0.00002 -0.00087 0.00038 -0.00017 -0.00115 0.00010 -0.00011 -0.00109 0.00017 -0.00074 -0.00172 -0.00047 -0.00011 -0.00041 0.00082 -0.00031 -0.00061 0.00062 0.00063 0.00033 0.00155 0.00033 -0.00047 0.00051 -0.00034 -0.00115 -0.00017 0.00005 -0.00076 0.00022 -0.00016 0.00025 -0.00062 0.00078 0.00119 0.00032 -0.00080 -0.00039 -0.00126 -0.00052 -0.00052 -0.00002 -0.00005 0.00009 0.00000 0.00015 -0.00044 0.00008 -0.00002 -0.00013 -0.00020 0.00119 -0.00047 0.00017 -0.00031 0.00015 0.00039 -0.00013 -0.00020 -0.00016 -0.00011 0.00004 -0.00021 -0.00021 0.00029 0.00012 -0.00002 0.00021 0.00000 -0.00014 0.00004 0.00020 -0.00027 0.00009 -0.00008 -0.00007 -0.00009 0.00010 0.00004 -0.00012 0.00056 0.00022 -0.00047 -0.00037 0.00015 -0.00016 0.00060 0.00013 -0.00062 -0.00015 0.00018 0.00004 0.00030 0.00005 -0.00031 -0.00021 0.00013 -0.00009 0.00010 0.00016 0.00001 -0.00031 0.00012 -0.00203 -0.00162 -0.00012 0.00143 -0.00001 -0.00008 -0.00015 -0.00027 -0.00034 -0.00041 0.00006 -0.00002 -0.00009 -0.00002 0.00033 -0.00041 -0.00015 0.00020 -0.00054 0.00015 0.00050 -0.00024 0.00043 0.00063 0.00023 0.00038 0.00058 0.00018 -0.00001 0.00019 -0.00021 -0.00005 0.00002 -0.00005 0.00005 0.00012 0.00006 -0.00038 -0.00031 -0.00037 -0.00011 0.00042 -0.00032 -0.00021 0.00033 -0.00041 -0.00003 0.00050 -0.00024 0.00035 0.00034 0.00001 0.00059 0.00058 0.00025 0.00069 0.00068 0.00035 0.00007 0.00037 0.00008 0.00041 0.00071 0.00042 0.00003 0.00034 0.00004 -0.00045 -0.00038 -0.00044 -0.00022 -0.00015 -0.00020 -0.00043 -0.00036 -0.00041 -0.00118 -0.00119 0.00009 0.00049 0.00039 -0.00020 0.00051 -0.00012 -0.00004 -0.00018 0.00005 0.00017 -0.00096 -0.00020 0.00008 -0.00039 0.00022 -0.00067 0.00005 0.00010 0.00016 0.00001 -0.00026 -0.00066 -0.00085 0.00072 0.00129 -0.00031 -0.00003 -0.00005 -0.00071 0.00031 0.00072 -0.00023 -0.00018 0.00055 0.00028 0.00085 0.00055 -0.00171 0.00009 -0.00032 0.00008 -0.00002 0.00043 -0.00022 0.00023 -0.00078 -0.00029 0.00058 0.00006 0.00019 0.00037 0.00063 0.00044 0.00048 -0.00029 -0.00149 -0.00014 0.00041 0.00026 0.00015 0.00046 -0.00106 -0.00405 0.00032 0.00074 0.00092 0.00005 0.00108 -0.00056 -0.00043 0.00060 -0.00105 0.00102 0.00205 0.00040 -0.00047 -0.00033 0.00010 -0.00109 -0.00096 -0.00052 0.00006 0.00020 0.00063 0.00081 -0.00024 0.00093 0.00115 0.00010 0.00127 -0.00095 -0.00200 -0.00083 0.00007 -0.00071 0.00047 0.00038 -0.00040 0.00078 -0.00039 -0.00118 0.00000 -0.00028 -0.00073 -0.00022 -0.00031 -0.00076 -0.00025 -0.00077 -0.00122 -0.00071 0.00024 -0.00008 0.00082 0.00028 -0.00003 0.00087 0.00132 0.00100 0.00190 0.00040 -0.00010 0.00058 0.00007 -0.00043 0.00025 0.00008 -0.00042 0.00026 -0.00061 -0.00013 -0.00106 0.00056 0.00105 0.00011 -0.00123 -0.00075 -0.00168 2.25573 2.25578 2.93731 2.97171 2.94042 2.08049 2.93721 2.97323 2.94363 2.07978 2.08487 2.08685 3.02838 2.77446 2.09030 2.77879 2.08866 2.97469 2.08631 2.08536 2.08689 2.08651 1.75292 1.78353 2.03811 1.91170 1.95763 1.99761 1.77694 1.78222 2.03646 1.87583 1.96733 2.00128 1.65241 1.96391 1.98907 1.96592 1.98210 1.90231 1.79321 2.00192 1.90026 1.97620 1.90566 1.88353 1.78552 1.96949 1.93341 1.95027 1.93339 1.89107 1.79954 1.91998 1.95804 1.94350 1.96907 1.87433 1.80337 1.95764 1.92169 1.96524 1.94190 1.87471 3.13187 3.12824 3.13657 3.13345 1.01252 3.05235 -1.05363 -0.95628 1.08354 -3.02243 3.13322 -1.11014 1.06707 -0.66484 -2.81694 1.35424 1.20345 -0.94864 -3.06065 -2.84170 1.28939 -0.82262 0.60828 -1.46620 2.73178 -1.23928 2.96943 0.88422 2.82826 0.75378 -1.33143 -0.98675 -3.02492 1.08504 0.95091 -1.08726 3.02270 -3.13594 1.10907 -1.06415 0.58272 -1.51546 2.64398 -1.28294 2.90207 0.77832 2.77825 0.68006 -1.44368 -0.59908 -2.72016 1.47644 1.26287 -0.85821 -2.94480 -2.81827 1.34383 -0.74275 0.05049 2.16200 -2.01078 2.21966 -1.95201 0.15839 -1.96470 0.14681 2.25721 -0.00533 2.11062 -2.06680 2.05272 -2.11451 -0.00875 -2.12136 -0.00541 2.10035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001191 0.000152 0.005054 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.624987e-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 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 5 6 8 12 5 7 9 13 14 15 7 10 16 11 17 9 18 19 20 21 1.1943 1.1943 1.5543 1.5723 1.5558 1.1011 1.554 1.5734 1.5577 1.1007 1.1032 1.1042 1.6031 1.4683 1.1061 1.4707 1.1052 1.5745 1.104 1.1035 1.1042 1.1041 -DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 14 3 3 3 7 7 10 4 4 4 6 6 11 3 3 3 9 9 18 4 4 4 8 8 20 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 8 12 8 12 12 7 9 13 9 13 13 4 14 15 14 15 15 7 10 16 10 16 16 6 11 17 11 17 17 9 18 19 18 19 19 8 20 21 20 21 21 100.45 102.2269 116.824 109.4913 112.0902 114.4727 101.8129 102.1166 116.7216 107.459 112.6786 114.6779 94.6867 112.492 113.9495 112.5901 113.5346 109.0921 102.7383 114.7197 108.872 113.2291 109.1618 107.9305 102.2898 112.8884 110.7928 111.7089 110.7717 108.3393 103.0847 109.9708 112.1619 111.3269 112.8357 107.4768 103.3336 112.1411 110.0901 112.5913 111.2361 107.474 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A43 A44 A45 1 2 1 10 11 10 6 7 6 19 15 19 -1 -1 -2 179.6751 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001 179.217 179.6698 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 6 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 6 6 6 12 12 12 7 7 7 9 9 9 13 13 13 5 5 5 9 9 9 13 13 13 5 5 5 7 7 7 13 13 13 3 3 3 10 10 10 16 16 16 3 3 3 18 18 18 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 4 14 15 4 14 15 4 14 15 7 10 16 7 10 16 7 10 16 9 18 19 9 18 19 9 18 19 3 14 15 3 14 15 3 14 15 6 11 17 6 11 17 6 11 17 8 20 21 8 20 21 8 20 21 4 11 17 4 11 17 4 11 17 4 20 21 4 20 21 4 20 58.0102 174.8245 -60.336 -54.7661 62.0483 -173.1123 179.462 -63.7237 61.1158 -38.066 -161.3798 77.5865 69.0152 -54.2986 -175.3323 -162.8211 73.8651 -47.1686 34.8054 -83.9933 156.4662 -71.0713 170.13 50.5894 162.1014 43.3026 -76.2379 -56.5409 -173.2745 62.1413 54.461 -62.2726 173.1432 -179.6537 63.6126 -60.9715 33.4037 -86.7877 151.5011 -73.4888 166.3197 44.6086 159.2261 39.0347 -82.6765 -34.3381 -155.8493 84.5467 72.3411 -49.1701 -168.7742 -161.5502 76.9386 -42.6655 2.8697 123.8791 -115.2426 127.1734 -111.8172 9.0611 -112.5738 8.4356 129.3138 -0.2702 120.937 -118.3585 117.5804 -121.2124 -0.5079 -121.4743 -0.2671 -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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 136.1097 AuxInfo=1/0/N:8,9,5,10,11,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.2,5.2,10.1,11.1/rA:21N1N1CCCCCCCC2C2HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379380 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0.85396 0.13750 0.22170 0.10423 1.17429 0.81421 0.72363 0.62907 0.83814 0.92520 0.89950 0.06723 0.25528 0.15107 1.17457 0.81362 0.78351 0.31647 0.85409 0.88396 0.81595 0.19098 0.18441 0.21588 1.17458 0.81363 0.78334 0.29882 0.94816 0.80454 0.80135 0.14088 0.22716 0.22776 0.51875 0.21488 0.51797 0.20898 0.51527 0.23970 0.51665 0.22623 0.50162 0.20022 0.50258 0.21980 0.51624 0.24227 0.51532 0.23685 0.51717 0.25985 0.51625 0.24038 1.8397 -4.4912 0.6214 4.8930 -83.1417 -71.0067 -60.8772 -4.2217 3.0779 2.2283 -11.4665 0.6685 10.7980 -4.2217 3.0779 2.2283 43.6115 -19.5590 1.7834 -19.7211 -25.1608 -0.1884 -3.5905 5.7715 6.9556 4.4668 -1239.1348 -872.2129 -274.9744 26.7476 32.0298 -54.6791 21.5903 11.6408 2.7672 -349.5558 -212.1113 -182.7635 5.8269 17.6059 0.5592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:8,9,5,10,11,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.2,5.2,10.1,11.1/rA:21N1N1CCCCCCCC2C2HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.478767 0.000000 3.610599 4.614340 0.000000 4.671863 3.575749 2.285960 0.000000 4.897178 4.051491 1.554309 1.554033 0.000000 2.662567 3.583296 1.572302 2.473713 2.403024 0.000000 3.611853 2.664934 2.480616 1.573431 2.427309 1.603057 0.000000 3.754540 5.535013 1.555796 2.456982 2.420876 2.554416 2.988452 0.000000 4.483883 4.974918 2.451254 1.557723 2.420280 3.002071 2.524456 1.574489 0.000000 1.194304 4.530627 2.561015 3.609211 3.751169 1.468284 2.565603 2.994356 3.658505 0.000000 4.538875 1.194340 3.574052 2.537438 3.160334 2.544952 1.470679 4.378688 3.844843 3.534075 0.000000 3.884207 5.336446 1.101052 3.339489 2.274360 2.233054 3.465357 2.247683 3.448244 2.970757 4.400794 0.000000 5.640881 3.510071 3.338700 1.100670 2.272607 3.454038 2.241119 3.452635 2.251593 4.597582 2.708022 4.347260 0.000000 5.760730 5.006058 2.223736 2.224708 1.103238 3.418143 3.437303 2.686065 2.688053 4.669671 4.175419 2.689693 2.688572 0.000000 5.309707 3.538278 2.242450 2.237123 1.104221 2.664280 2.703407 3.437356 3.434743 4.120916 2.911364 2.696831 2.687931 1.798156 0.000000 3.182973 3.289930 2.195596 3.159609 2.763502 1.106099 2.226492 3.507834 3.979486 2.092677 2.536717 2.485848 4.001123 3.794642 2.575994 0.000000 3.370629 3.194860 3.202311 2.220727 3.370416 2.246724 1.105157 3.272444 2.647556 2.600116 2.099301 4.201984 2.746641 4.288068 3.784949 3.014611 0.000000 4.645612 6.452385 2.193760 3.201846 2.858510 3.513278 4.002794 1.104001 2.227597 3.964154 5.332565 2.504932 4.074629 2.696445 3.890572 4.347669 4.344296 0.000000 3.041433 5.974352 2.221120 3.243500 3.390296 2.747971 3.353572 1.103472 2.246153 2.598803 4.793803 2.730827 4.251736 3.772461 4.320601 3.758826 3.352788 1.779941 0.000000 4.297730 5.154893 3.232828 2.223162 3.388412 3.369875 2.697088 2.243700 1.104250 3.678085 4.021793 4.241068 2.739663 3.775090 4.315759 4.420043 2.346519 2.990765 2.426944 0.000000 5.535012 5.728044 3.201625 2.197086 2.864682 4.014988 3.490687 2.226541 1.104131 4.731358 4.674904 4.077147 2.508732 2.706951 3.894598 4.926690 3.646353 2.375948 2.987750 1.780640 0.000000 1.3969222 1.1431100 0.7720638 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= 130 130 130 130 130 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3630 LenP2D= 13370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.25D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 130 130 130 130 130 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -457.614931973115 -457.605764743008 0.009167230107 -457.728202973014 -0.122438230007 -457.749199676723 -0.020996703709 -457.783634660526 -0.034434983803 -457.784130437809 -0.000495777283 -457.784140955290 -0.000010517480 -457.784148631719 -0.000007676430 -457.784177391070 -0.000028759351 -457.784177657351 -0.000000266281 -457.784177615191 0.000000042160 -457.784177677200 -0.000000062009 -457.784177686065 -0.000000008866 -457.784177686277 -0.000000000212 -457.784177686299 -0.000000000021 -457.784177686302 -0.000000000004 -457.784177686 16 4.557907356995e+02 -2.220026847917e+03 7.278990311747e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.23781939e-01 -1.76697771e+00 2.44488184e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.051637260 0.061490413 -0.032564615 -0.082684040 0.018796685 0.020514717 -0.000371672 -0.004572803 0.002322527 0.001822713 -0.004128751 0.000026566 0.000391025 0.002201189 -0.001112544 0.000984638 0.001243764 0.013145317 -0.001941165 -0.003256063 -0.012391914 0.007534937 0.002250635 0.002718005 -0.003023339 -0.003967349 -0.005235366 -0.046352648 -0.052029952 0.031415073 0.073125063 -0.014865005 -0.020374149 0.001224559 0.001702709 0.002257842 -0.002525824 0.000103252 -0.001547005 0.003315901 -0.003104726 -0.001782539 -0.003943138 0.003726242 0.001996218 0.004359813 -0.003736360 -0.007734882 -0.002444244 -0.003027646 0.007733874 0.000089343 -0.001377905 0.002289035 0.000990222 0.002812320 0.000257896 -0.001324867 0.001935291 -0.002755574 -0.000864538 -0.002195939 0.000821519 0.082684040 0.020984198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -457.791586923600 -457.791916250464 -0.000329326863 -457.791920814395 -0.000004563931 -457.791920879344 -0.000000064950 -457.791922201062 -0.000001321718 -457.791991954727 -0.000069753665 -457.791992187800 -0.000000233073 -457.791992035243 0.000000152558 -457.791992208596 -0.000000173353 -457.791992210526 -0.000000001930 -457.791992210682 -0.000000000156 -457.791992210783 -0.000000000102 -457.791992210773 0.000000000011 -457.791992211 13 4.553237638691e+02 -2.208203264880e+03 7.222687006136e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -14.026920 -14.026563 -9.974163 -9.974097 -9.960102 -9.959304 -9.940572 -9.940519 -9.921546 -9.918284 -9.915478 -0.856723 -0.847497 -0.828708 -0.730225 -0.707231 -0.664888 -0.616923 -0.543862 -0.527372 -0.504674 -0.494622 -0.457261 -0.432488 -0.399474 -0.391046 -0.378077 -0.352333 -0.340071 -0.332066 -0.324491 -0.320078 -0.315975 -0.312762 -0.307185 -0.302552 -0.298667 -0.287603 -0.285134 -0.041961 -0.036474 -0.017249 -0.016720 0.052686 0.064714 0.077171 0.079789 0.090139 0.093365 0.109013 0.110795 0.124568 0.133514 0.141516 0.147414 0.152805 0.175914 0.176143 0.196267 0.206053 0.224224 0.225338 0.239917 0.248729 0.258761 0.266627 0.280176 0.290950 0.293260 0.302199 0.348677 0.355810 0.364106 0.371331 0.381633 0.386690 0.393057 0.406884 0.415729 0.423722 0.428124 0.446391 0.460223 0.477137 0.478632 0.499124 0.501758 0.510064 0.547740 0.573717 0.592841 0.637593 0.658982 0.666673 0.669112 0.699503 0.740603 0.793097 0.834496 0.890394 0.909027 0.932162 0.965321 0.997073 1.025494 1.044001 1.053538 1.072018 1.098730 1.170027 1.185065 1.202390 1.217477 1.258977 1.305722 1.330744 1.379060 1.423667 1.469433 22.387471 22.494625 22.522538 22.597131 22.607082 22.627031 22.637844 22.650077 22.657751 31.474819 31.478274 22.047855 22.047920 15.958017 15.957272 15.948292 15.948318 15.958583 15.958475 15.956610 15.957928 15.957700 1.881341 2.232508 1.624901 1.475115 1.501404 1.399208 1.564053 1.323105 1.399451 1.108021 1.109544 1.021921 1.301180 1.105846 1.244007 1.192859 1.237305 1.259976 1.282750 1.397786 1.511329 1.791348 1.394717 1.700719 1.499747 1.408064 1.505438 1.491267 1.826349 1.656742 1.830958 1.801160 1.355417 1.403795 1.194258 1.147839 1.136229 1.176560 1.222931 1.269389 1.319816 1.670736 1.457199 1.391345 1.348140 1.582205 1.196384 1.583950 1.309874 1.641137 1.544721 1.475659 1.452372 1.644601 1.352509 1.394515 1.482792 1.458537 1.405978 1.432702 1.376631 1.842119 1.761841 1.992332 1.961251 1.965204 2.155111 2.189042 2.432738 1.741842 1.827822 1.724189 1.581576 1.866293 1.765165 1.846310 1.732803 2.078123 1.554341 1.634218 1.750797 1.843188 1.838049 1.796127 2.039013 2.719238 3.483274 3.838815 3.593027 3.196732 3.247426 3.230390 3.098520 3.129058 3.128281 2.923666 3.048802 2.717041 2.791932 2.703491 2.807005 2.827109 2.945634 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0.33677 -0.49582 -0.66685 -0.64678 -1.72197 0.13017 0.92498 0.67080 0.11239 -1.06103 -0.11882 2.24210 -0.45165 0.83791 -0.31857 3.17100 -0.23333 -0.06685 0.36362 -0.05825 1.23357 -0.93018 -0.03669 0.11646 -0.00950 -0.05504 -0.04446 -0.04812 -0.00923 0.09737 0.03361 0.03773 -0.02950 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 C 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 H 1S 2S 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 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 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0.86945 0.81695 0.90564 0.05486 0.01750 0.19449 1.17440 0.81408 0.72813 0.59583 0.90224 0.82630 0.86282 0.16599 0.07561 0.03792 1.17431 0.81417 0.72341 0.64561 0.88224 0.90483 0.86898 0.17904 0.21886 0.10551 1.17434 0.81403 0.72781 0.61938 0.86900 0.86789 0.89081 0.07376 0.03067 0.09216 1.17434 0.81403 0.72837 0.61633 0.82034 0.89014 0.91484 0.03566 0.04332 0.11732 1.17430 0.81423 0.72132 0.64833 0.88902 0.91705 0.84903 0.13716 0.21958 0.10408 1.17431 0.81422 0.72313 0.63747 0.83216 0.92242 0.89526 0.07007 0.24787 0.15295 1.17464 0.81368 0.78775 0.34372 0.83806 0.87183 0.79929 0.19087 0.17780 0.21958 1.17465 0.81369 0.78781 0.32812 0.93271 0.78986 0.78596 0.12835 0.23128 0.23231 0.51662 0.22048 0.51603 0.21389 0.51337 0.24354 0.51383 0.23123 0.50755 0.19264 0.50786 0.21288 0.51517 0.24733 0.51365 0.24050 0.51506 0.26329 0.51484 0.24571 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C H H H H H H H H H H -0.002691 -0.004237 -0.166896 -0.183322 -0.516966 -0.159858 -0.154686 -0.474094 -0.469853 -0.217227 -0.204725 0.262904 0.270079 0.243096 0.254937 0.299812 0.279263 0.237504 0.245854 0.221656 0.239449 0.00000 7.33412857e-01 -1.82016743e+00 2.25061309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8641 -4.6264 0.5720 5.0205 -83.6047 -71.6539 -61.1503 -4.2533 3.1738 2.1678 -11.4684 0.4824 10.9860 -4.2533 3.1738 2.1678 44.8689 -23.3494 1.4130 -19.8676 -26.3264 -0.3809 -3.3110 5.3269 6.4593 4.0811 -1276.8884 -901.9185 -276.2697 26.5438 32.5359 -59.5974 20.2605 11.4426 1.6371 -361.3875 -217.9744 -187.6542 4.4267 17.7057 0.3899 0 -457.7919922 4.517E-9 3.049E-4 -8.5264596,0.3586621,8.1677975,-3.1622498,2.3596183,1.6117045 C01 [X(C9H10N2)] 0.7334129 -1.8201674 0.2250613 @ -0.000639839 -0.000940563 0.000346866 0.001127898 -0.000246868 -0.000285320 0.000013578 0.000280087 0.000033362 -0.000065340 0.000290695 -0.000170631 0.000123899 -0.000019704 -0.000062329 -0.000097296 -0.000017202 -0.000141687 -0.000045868 0.000077704 0.000119035 -0.000261547 -0.000222824 0.000029467 0.000042811 0.000052492 0.000144146 0.000535694 0.000979645 -0.000222086 -0.001011761 0.000148176 0.000278478 -0.000022266 -0.000182468 -0.000032425 0.000081705 -0.000053170 0.000076722 -0.000095840 -0.000039111 0.000154427 -0.000027739 -0.000120831 0.000132032 0.000025037 0.000048306 -0.000028044 0.000038981 0.000014474 -0.000031747 0.000127718 0.000046588 -0.000086854 0.000106547 -0.000066696 -0.000047374 0.000043210 -0.000046485 -0.000102334 0.000000416 0.000017754 -0.000103703 136.1097 AuxInfo=1/0/N:8,9,5,10,11,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.2,5.2,10.1,11.1/rA:21N1N1CCCCCCCC2C2HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000241716 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:8,9,5,10,11,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.2,5.2,10.1,11.1/rA:21N1N1CCCCCCCC2C2HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32551.inp" -scrdir="/scratch/" chk=000241716-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 000241716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001131 0.000324 0.011450 0.002867 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.704311e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 572.8187902972 130 304 130 39 39 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 21 21 21 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 0 136.1097 AuxInfo=1/0/N:8,9,5,10,11,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.2,5.2,10.1,11.1/rA:21N1N1CCCCCCCC2C2HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.478767 0.000000 3.610599 4.614340 0.000000 4.671863 3.575749 2.285960 0.000000 4.897178 4.051491 1.554310 1.554032 0.000000 2.662567 3.583296 1.572302 2.473713 2.403024 0.000000 3.611853 2.664935 2.480616 1.573431 2.427309 1.603058 0.000000 3.754540 5.535013 1.555796 2.456981 2.420876 2.554416 2.988451 0.000000 4.483884 4.974918 2.451254 1.557722 2.420280 3.002072 2.524456 1.574489 0.000000 1.194305 4.530627 2.561015 3.609212 3.751169 1.468283 2.565603 2.994356 3.658505 0.000000 4.538876 1.194340 3.574052 2.537439 3.160334 2.544953 1.470679 4.378688 3.844843 3.534075 0.000000 3.884207 5.336445 1.101052 3.339489 2.274360 2.233054 3.465356 2.247683 3.448244 2.970756 4.400794 0.000000 5.640882 3.510072 3.338701 1.100670 2.272607 3.454039 2.241119 3.452634 2.251592 4.597583 2.708023 4.347260 0.000000 5.760730 5.006059 2.223735 2.224708 1.103238 3.418143 3.437302 2.686065 2.688053 4.669671 4.175420 2.689692 2.688572 0.000000 5.309707 3.538278 2.242450 2.237124 1.104220 2.664280 2.703407 3.437356 3.434742 4.120917 2.911365 2.696830 2.687932 1.798156 0.000000 3.182974 3.289930 2.195597 3.159609 2.763502 1.106099 2.226492 3.507834 3.979486 2.092677 2.536717 2.485848 4.001124 3.794641 2.575994 0.000000 3.370630 3.194860 3.202311 2.220727 3.370416 2.246724 1.105157 3.272444 2.647556 2.600116 2.099302 4.201984 2.746640 4.288068 3.784949 3.014611 0.000000 4.645612 6.452385 2.193760 3.201846 2.858511 3.513278 4.002794 1.104001 2.227597 3.964154 5.332566 2.504931 4.074629 2.696445 3.890572 4.347669 4.344296 0.000000 3.041433 5.974351 2.221120 3.243500 3.390296 2.747971 3.353572 1.103473 2.246153 2.598802 4.793803 2.730827 4.251736 3.772461 4.320601 3.758827 3.352787 1.779941 0.000000 4.297730 5.154893 3.232828 2.223162 3.388413 3.369876 2.697088 2.243700 1.104250 3.678085 4.021793 4.241067 2.739663 3.775090 4.315759 4.420043 2.346519 2.990765 2.426944 0.000000 5.535011 5.728044 3.201625 2.197085 2.864682 4.014988 3.490686 2.226540 1.104130 4.731358 4.674904 4.077146 2.508731 2.706951 3.894597 4.926689 3.646353 2.375948 2.987750 1.780640 0.000000 C9H10N2 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 0 136.1097 AuxInfo=1/0/N:8,9,5,10,11,3,4,6,7,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.2,5.2,10.1,11.1/rA:21N1N1CCCCCCCC2C2HHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s4s8;s1s6;s2s7;s3;s4;s5;s5;s6;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3969220 1.1431099 0.7720637 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= 3741 NPrTT= 19176 LenC2= 3630 LenP2D= 13370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.25D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 130 130 130 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -457.631011690257 -457.603680068985 0.027331621272 -457.723298601417 -0.119618532432 -457.749406181930 -0.026107580513 -457.790741855801 -0.041335673871 -457.791707500990 -0.000965645189 -457.791725813304 -0.000018312314 -457.791741882636 -0.000016069332 -457.791743830964 -0.000001948328 -457.792038470287 -0.000294639323 -457.792038753187 -0.000000282900 -457.792038709339 0.000000043848 -457.792038758766 -0.000000049427 -457.792038759781 -0.000000001016 -457.792038759896 -0.000000000114 -457.792038759895 0.000000000001 -457.792038760 16 4.553236869329e+02 -2.208203194990e+03 7.222686790003e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387111. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.38D-15 1.52D-09 XBig12= 1.39D+02 4.59D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.38D-15 1.52D-09 XBig12= 1.33D+02 2.15D+00. 63 vectors produced by pass 2 Test12= 5.38D-15 1.52D-09 XBig12= 6.88D-01 9.74D-02. 63 vectors produced by pass 3 Test12= 5.38D-15 1.52D-09 XBig12= 4.13D-04 1.93D-03. 35 vectors produced by pass 4 Test12= 5.38D-15 1.52D-09 XBig12= 9.02D-08 5.13D-05. 3 vectors produced by pass 5 Test12= 5.38D-15 1.52D-09 XBig12= 1.60D-11 3.67D-07. 2 vectors produced by pass 6 Test12= 5.38D-15 1.52D-09 XBig12= 1.97D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 292 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.365 3.527 97.383 -4.861 -2.930 77.128 197.062 15.373 165.797 -19.607 -12.863 132.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT733.300S 2018-01-19T07:18:32.000+01:00 -14.02692 -14.02656 -9.97415 -9.97409 -9.96009 -9.95930 -9.94058 -9.94051 -9.92155 -9.91829 -9.91549 -0.85672 -0.84750 -0.82871 -0.73023 -0.70723 -0.66489 -0.61692 -0.54386 -0.52737 -0.50467 -0.49462 -0.45728 -0.43248 -0.39948 -0.39105 -0.37808 -0.35233 -0.34007 -0.33206 -0.32449 -0.32008 -0.31597 -0.31276 -0.30719 -0.30255 -0.29867 -0.28760 -0.28513 -0.04196 -0.03647 -0.01725 -0.01672 0.05270 0.06472 0.07718 0.07980 0.09015 0.09337 0.10901 0.11080 0.12457 0.13351 0.14151 0.14741 0.15281 0.17591 0.17614 0.19627 0.20606 0.22422 0.22535 0.23992 0.24874 0.25877 0.26663 0.28018 0.29097 0.29327 0.30220 0.34868 0.35581 0.36411 0.37134 0.38164 0.38668 0.39307 0.40689 0.41573 0.42372 0.42813 0.44640 0.46023 0.47716 0.47863 0.49916 0.50176 0.51008 0.54777 0.57372 0.59285 0.63759 0.65898 0.66668 0.66911 0.69954 0.74061 0.79311 0.83448 0.89039 0.90902 0.93217 0.96527 0.99707 1.02550 1.04400 1.05353 1.07201 1.09873 1.17003 1.18507 1.20237 1.21747 1.25898 1.30574 1.33074 1.37905 1.42366 1.46943 22.38747 22.49463 22.52253 22.59713 22.60708 22.62703 22.63784 22.65008 22.65775 31.47481 31.47827 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 N N C C C C C C C C C H H H H H H H H H H -0.002718 -0.004211 -0.167220 -0.183285 -0.517022 -0.159589 -0.154496 -0.474076 -0.469937 -0.217246 -0.204806 0.262937 0.270043 0.243133 0.254965 0.299791 0.279192 0.237530 0.245859 0.221674 0.239482 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.002718 -0.004211 0.095716 0.086759 -0.018924 0.140201 0.124696 0.009313 -0.008781 -0.217246 -0.204806 0.00000 9.08851886e-01 -1.73740796e+00 2.38124196e-01 1.09365442e+02 3.52738182e+00 9.73829430e+01 -4.86096163e+00 -2.92989786e+00 7.71283925e+01 -15.8123 -4.4433 -0.0010 -0.0006 -0.0005 20.2891 68.8319 119.3049 137.5696 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 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