Gaussian 09 GINC-KIMIK2125 CBGUSER 000035499 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.09249999999992 0 1 AuxInfo=1/0/N:12,13,11,9,10,8,5,4,3,6,7,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:19OON2N2N2N2N2N1C3C3C3CCHHHHHH/rB:;;;;;s6;s7;s1s3s5;s2s3s4;s4s5s6;s1;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9743.inp" -scrdir="/scratch/" chk=000035499.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 12 12 12 13 13 13 9 12 10 13 9 10 10 11 9 11 7 11 8 14 15 16 17 18 19 1.3753 1.4203 1.3754 1.4203 1.3428 1.3426 1.3428 1.3427 1.3427 1.3429 1.2513 1.3962 1.1414 1.0952 1.0942 1.0953 1.0953 1.0953 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 9 10 9 7 1 1 3 2 2 3 4 4 5 1 1 1 14 14 15 2 2 2 17 17 18 1 2 3 4 5 6 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 10 11 11 11 3 5 5 3 4 4 5 6 6 14 15 16 15 16 16 17 18 19 18 19 19 116.5617 116.5593 113.3708 113.364 113.3663 112.9336 116.6846 116.6838 126.6316 116.6832 116.6804 126.6364 126.6309 116.6981 116.671 111.0873 107.946 111.0858 107.8642 110.8392 107.8627 111.0875 111.0809 107.9468 110.8362 107.8686 107.8657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 6 6 7 7 8 8 16 16 -1 -2 179.7599 estimate D2E/DX2|estimate D2E/DX2 179.9157 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 12 12 9 9 9 13 13 10 10 10 10 10 9 9 11 11 10 10 11 11 9 9 7 7 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 9 9 12 12 12 10 10 13 13 13 9 9 10 10 10 10 11 11 9 9 11 11 11 11 3 5 14 15 16 3 4 17 18 19 1 5 2 4 2 3 5 6 1 3 4 6 4 5 0.0261 -179.9978 -61.9434 179.9909 61.9277 -0.013 -179.9989 61.9334 -61.9304 -179.9948 179.9925 0.0191 179.9981 -0.0176 179.9933 0.009 0.0 -179.9999 -179.9851 -0.0117 0.0012 -179.9989 -90.0098 89.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 114 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3776 LenP2D= 13192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.91D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01297 0.01403 0.01423 0.01901 0.02024 0.02175 0.02399 0.02443 0.02508 0.04951 0.05912 0.08239 0.10056 0.10281 0.10713 0.10868 0.10882 0.12185 0.15967 0.16000 0.16001 0.16018 0.16135 0.16904 0.23125 0.24672 0.24815 0.24969 0.25092 0.25262 0.26287 0.29059 0.32802 0.34192 0.34210 0.34212 0.34238 0.34343 0.34728 0.40159 0.42421 0.49316 0.50251 0.50683 0.51815 0.52574 0.56177 0.56749 0.58248 0.72669 1.18582 RFO step: Lambda=-2.68005377D-07. 1 2 0.00060042 0.00000048 0.00000035 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.58138 2.80063 2.58122 2.79953 2.58312 2.58635 2.57589 2.57353 2.57357 2.59068 2.41053 2.67661 2.22491 2.08344 2.07612 2.08344 2.08359 2.08359 2.07609 2.04975 2.05072 1.99528 1.97561 1.98180 2.06360 2.08344 2.00568 2.19407 2.07907 2.00181 2.20230 2.21731 1.99902 2.06686 1.92745 1.81454 1.92768 1.94115 1.91062 1.94099 1.92799 1.92773 1.81454 1.91017 1.94102 1.94102 3.33387 3.10626 -0.00154 3.14086 -1.05511 -3.13877 1.06083 0.00055 3.14028 1.05748 -1.05829 3.14125 3.14071 -0.00179 3.14077 0.00127 -3.13960 -0.00002 -0.00096 -3.14146 -3.14149 0.00097 0.00053 3.14100 3.14102 0.00042 -0.00002 -0.00002 -0.00005 -0.00002 -0.00011 0.00002 -0.00006 0.00003 0.00006 -0.00008 0.00000 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00009 0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00005 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00006 0.00005 -0.00007 -0.00009 0.00003 0.00002 -0.00006 0.00005 -0.00002 -0.00003 0.00005 0.00005 -0.00002 0.00002 0.00020 -0.00001 0.00021 0.00005 -0.00016 0.00009 -0.00003 -0.00013 0.00013 0.00003 -0.00018 -0.00008 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00004 -0.00012 -0.00015 -0.00003 -0.00007 0.00004 -0.00007 -0.00014 0.00014 0.00000 0.00002 -0.00012 0.00010 -0.00004 0.00007 -0.00003 -0.00006 -0.00008 -0.00010 0.00009 0.00005 0.00010 -0.00003 -0.00015 -0.00008 0.00005 0.00011 0.00009 -0.00056 0.00051 0.00000 -0.00075 0.00017 0.00014 0.00012 -0.00076 0.00050 -0.00028 -0.00022 -0.00022 0.00006 0.00090 0.00048 -0.00093 -0.00100 0.00036 0.00035 -0.00073 0.00049 -0.00032 -0.00037 0.00075 0.00192 0.00094 -0.00007 -0.00025 -0.00008 -0.00027 -0.00021 0.00019 -0.00019 0.00010 0.00022 -0.00025 -0.00002 0.00019 0.00005 0.00002 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00002 0.00005 -0.00002 0.00000 -0.00010 0.00016 0.00005 -0.00011 0.00006 -0.00016 0.00019 -0.00003 0.00009 0.00007 -0.00015 -0.00003 0.00015 0.00000 -0.00003 -0.00005 -0.00003 -0.00006 0.00007 0.00013 -0.00006 -0.00005 -0.00001 0.00023 0.00050 0.00059 0.00026 -0.00025 -0.00029 -0.00034 -0.00012 0.00053 0.00043 0.00051 0.00042 -0.00011 0.00026 0.00028 -0.00046 -0.00029 0.00042 -0.00018 -0.00004 0.00030 -0.00006 0.00002 -0.00013 -0.00072 -0.00059 -0.00005 -0.00005 -0.00009 -0.00006 -0.00016 0.00003 -0.00010 0.00007 0.00009 -0.00012 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00014 -0.00011 -0.00005 -0.00006 -0.00005 0.00009 -0.00008 0.00003 0.00005 -0.00013 0.00007 0.00007 0.00004 0.00014 -0.00018 -0.00009 0.00008 -0.00011 0.00006 -0.00001 0.00007 -0.00009 -0.00008 0.00005 -0.00002 0.00005 0.00008 -0.00033 0.00101 0.00060 -0.00049 -0.00008 -0.00015 -0.00022 -0.00088 0.00103 0.00015 0.00028 0.00020 -0.00006 0.00116 0.00076 -0.00139 -0.00129 0.00078 0.00017 -0.00077 0.00079 -0.00038 -0.00035 0.00062 0.00120 0.00035 2.58132 2.80058 2.58114 2.79947 2.58296 2.58637 2.57579 2.57360 2.57365 2.59056 2.41053 2.67661 2.22488 2.08345 2.07610 2.08345 2.08360 2.08360 2.07607 2.04961 2.05062 1.99523 1.97555 1.98175 2.06369 2.08335 2.00571 2.19412 2.07894 2.00188 2.20237 2.21735 1.99915 2.06668 1.92736 1.81462 1.92757 1.94121 1.91061 1.94106 1.92790 1.92765 1.81459 1.91015 1.94108 1.94110 3.33354 3.10727 -0.00095 3.14036 -1.05519 -3.13892 1.06061 -0.00033 3.14131 1.05763 -1.05800 3.14145 3.14065 -0.00063 3.14154 -0.00011 -3.14089 0.00075 -0.00080 3.14095 -3.14070 0.00059 0.00018 -3.14157 -3.14096 0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000037 0.002070 0.000601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.437233e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 4 5 5 6 6 7 12 12 12 13 13 13 9 12 10 13 9 10 10 11 9 11 7 11 8 14 15 16 17 18 19 1.366 1.482 1.3659 1.4814 1.3669 1.3686 1.3631 1.3619 1.3619 1.3709 1.2756 1.4164 1.1774 1.1025 1.0986 1.1025 1.1026 1.1026 1.0986 -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 = 0.0001|-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 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 9 10 9 10 9 7 1 1 3 2 2 3 4 4 5 1 1 1 14 14 15 2 2 2 17 17 18 1 2 3 4 5 6 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 10 11 11 11 3 5 5 3 4 4 5 6 6 14 15 16 15 16 16 17 18 19 18 19 19 117.4419 117.4977 114.3212 113.1943 113.5489 118.2357 119.3723 114.9169 125.7107 119.1222 114.6953 126.1824 127.0424 114.5353 118.4223 110.4349 103.9655 110.4477 111.2197 109.4702 111.2106 110.4657 110.4507 103.9653 109.4446 111.2124 111.2123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 6 7 8 16 -1 191.0168 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 12 12 9 9 9 13 13 10 10 10 10 10 9 9 11 11 10 10 11 11 9 9 7 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 9 9 12 12 12 10 10 13 13 13 9 9 10 10 10 10 11 11 9 9 11 11 11 3 5 14 15 16 3 4 17 18 19 1 5 2 4 2 3 5 6 1 3 4 6 4 -0.0885 179.9578 -60.4531 -179.8381 60.7812 0.0315 179.925 60.589 -60.6355 179.9805 179.9492 -0.1025 179.9531 0.073 -179.8861 -0.0014 -0.0552 180.0073 -179.9941 0.0555 0.0306 -180.0341 -180.0326 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.09249999999992 AuxInfo=1/0/N:12,13,11,9,10,8,5,4,3,6,7,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:19OON2N2N2N2N2N1C3C3C3CCHHHHHH/rB:;;;;;s6;s7;s1s3s5;s2s3s4;s4s5s6;s1;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.626200 0.000000 2.313644 2.313626 0.000000 4.056355 2.313775 2.399517 0.000000 2.313598 4.056394 2.399470 2.399600 0.000000 4.644260 4.644576 4.077193 2.331667 2.331519 0.000000 5.202078 5.202611 4.708046 2.992113 2.991765 1.251312 0.000000 5.896263 5.896868 5.469415 3.856475 3.856091 2.392727 1.141420 0.000000 1.375262 3.503380 1.342765 2.681093 1.342722 3.523110 4.151406 4.932842 0.000000 3.503240 1.375392 1.342634 1.342849 2.681002 3.523257 4.151709 4.933196 2.244100 0.000000 3.503441 3.503400 2.681023 1.342708 1.342933 1.396170 2.208302 3.203901 2.244257 2.244145 0.000000 1.420333 4.757130 2.614343 4.860424 3.595999 5.883206 6.441044 7.102060 2.378150 3.956556 4.621482 0.000000 4.757137 1.420342 2.614337 3.596173 4.860426 5.883456 6.441485 7.102584 3.956683 2.378236 4.621462 4.455700 0.000000 2.082377 4.504349 2.605283 4.887044 3.950681 6.126825 6.844476 7.617041 2.697540 3.874889 4.823456 1.095245 4.069929 0.000000 2.042612 5.849086 3.696393 5.878369 4.355805 6.685331 7.208142 7.826914 3.284222 5.035630 5.506921 1.094176 5.489050 1.769752 0.000000 2.082395 4.504553 2.605436 4.887084 3.950580 6.126778 6.533712 7.075521 2.697428 3.874966 4.823423 1.095291 4.070193 1.803535 1.769773 0.000000 4.504301 2.082437 2.605254 3.950806 4.886987 6.126977 6.844777 7.617408 3.874974 2.697555 4.823408 4.069904 1.095310 3.448300 5.052035 3.891703 0.000000 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-0.34229 -0.08091 -0.22044 0.01111 -0.35026 0.04564 -0.06864 -0.05609 -0.02567 0.20950 0.07725 -0.15828 -0.02067 0.08554 0.05522 0.09467 -0.33544 -0.06431 0.35479 -0.27837 -0.26272 0.13699 -0.01729 -0.07475 -0.04486 0.04550 -0.01781 0.14834 0.05378 0.17883 -0.16105 0.30346 -0.08256 -0.07399 0.04983 0.47880 0.09162 -0.31468 0.05813 0.13843 -0.34662 -0.36999 0.31761 -1.15565 -0.00574 -1.18215 -0.43022 1.34926 -0.73539 -0.49730 -1.41614 -0.26820 -0.54210 0.19602 0.09222 0.11119 -0.02251 0.26980 -0.07041 0.23443 -0.00771 -0.47535 0.35193 0.01282 0.03276 -0.04300 -0.12527 -0.13153 -0.00661 0.00341 0.02993 -0.01264 0.01400 0.00793 0.03945 0.05016 -0.00001 -0.00010 0.00000 0.00000 -0.00001 0.00007 -0.00007 0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00033 0.00023 0.00743 0.01107 -0.00725 0.00616 -0.00466 0.00832 0.04031 0.06709 0.06687 0.05077 -0.04636 0.06164 -0.00180 0.00103 0.03740 -0.00421 0.00401 -0.00019 0.09859 0.12447 0.17128 -0.02679 0.00013 -0.01525 0.02815 0.11895 -0.10804 0.01254 -0.00271 -0.00101 -0.01447 -0.02875 0.00617 -0.00031 0.00200 -0.00042 0.00402 -0.01038 0.00358 -0.00181 -0.00816 -0.00070 -0.00828 -0.08578 -0.10237 -0.07780 -0.00183 0.00007 -0.03033 0.01288 0.01493 -0.03921 -0.02793 -0.00063 0.02038 -0.04484 0.04309 -0.00442 0.00285 0.04911 0.03648 0.02450 0.08097 0.01372 -0.13280 0.05309 0.00742 -0.00500 -0.01501 -0.02251 -0.03525 -0.01218 -0.00911 0.00908 0.02121 -0.00886 -0.00320 0.00165 -0.00270 0.00388 -0.02749 0.02126 -0.00212 0.12626 -0.14761 0.01700 -0.01940 -0.03138 0.01428 -0.00804 -0.01474 0.03210 -0.01301 -0.14112 -0.06162 0.24561 -0.01558 0.25646 -0.05560 0.04408 -0.60000 -0.43205 -0.03867 0.07591 -0.63197 0.73417 0.66550 -0.00877 -0.36339 0.11203 0.24582 0.01690 0.00969 -0.09134 0.17341 0.00015 0.00005 0.00362 0.01343 0.01270 0.00039 0.00163 -0.00061 0.00391 -0.00023 -0.00004 0.00696 0.00455 0.00010 -0.00033 0.00004 0.00003 0.00004 -0.00120 0.00031 -0.00013 0.00079 -0.00035 0.00006 -0.00014 0.00191 -0.00040 0.00205 -0.00320 -0.00123 0.00148 -0.00576 0.00715 -0.00841 -0.00959 0.00099 0.02094 -0.00476 0.02534 0.01336 0.00030 0.01341 0.00020 0.00130 -0.00004 0.05852 0.07468 0.11799 -0.01934 0.00025 -0.02054 0.03842 0.08672 -0.09966 0.02523 -0.00587 -0.00068 -0.00893 -0.07057 0.00242 -0.00227 0.00995 -0.00054 0.01014 -0.01372 0.00599 -0.12995 -0.33231 0.11006 0.07733 -1.00582 -1.02073 -0.79558 -0.01658 0.00132 -0.32416 0.15868 0.47149 -0.83260 -0.24501 -0.01250 0.51614 -0.61827 0.41794 -0.48583 -0.12074 0.09874 0.26588 0.59076 0.80431 -0.01674 -1.29523 0.60149 0.08466 0.14273 -0.33244 -0.49022 0.31608 -0.62778 -0.45821 0.41130 0.03122 -0.33323 -0.00035 -0.02946 -0.13768 0.09488 -0.11693 -0.02728 -0.29455 0.51951 -0.53424 0.40642 -0.10705 -0.14648 -0.68106 0.24887 1.05300 0.26687 0.07730 -0.21109 -0.23418 -0.94647 -0.22719 -0.98996 0.00595 -0.11101 1.25439 0.61134 0.09438 -0.38343 1.59724 -1.49450 -1.20316 0.07631 0.55935 0.16028 -0.31287 0.24574 -0.02550 -0.12702 -0.14356 0.00535 -0.02819 -0.01598 -0.06851 -0.07185 -0.00248 0.00788 0.03153 -0.01626 0.00981 0.00593 0.01023 0.02663 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13230 0.85937 0.95152 0.86183 1.04439 1.14427 1.26361 0.16218 0.32537 0.43760 1.13230 0.85937 0.95152 0.86187 1.04429 1.14428 1.26361 0.16215 0.32548 0.43763 1.15961 0.83040 0.88307 0.69779 1.13599 0.92307 0.93242 0.27658 -0.06281 0.33460 1.15969 0.83032 0.89122 0.71184 0.96893 1.09369 0.90016 -0.02848 0.16670 0.26252 1.15969 0.83032 0.89122 0.71189 0.96904 1.09353 0.90016 -0.02829 0.16664 0.26255 1.15959 0.83047 0.87926 0.73202 0.88441 1.13212 0.93763 0.00520 0.29918 0.16576 1.15942 0.83064 0.89401 0.44665 1.02683 1.02168 0.99788 0.18693 0.29360 0.12655 1.16045 0.82951 0.95852 0.79791 0.84777 0.96037 0.87939 0.17528 0.23415 0.16958 1.17435 0.81427 0.79201 0.21976 0.89488 0.84263 0.80509 0.09662 0.10482 0.17249 1.17435 0.81427 0.79200 0.21984 0.89481 0.84265 0.80507 0.09660 0.10488 0.17249 1.17430 0.81420 0.78212 0.30788 0.87825 0.90037 0.79789 0.01193 0.25112 0.22636 1.17427 0.81432 0.75258 0.65516 0.70427 0.99460 0.97215 0.05864 0.20640 0.18837 1.17427 0.81432 0.75259 0.65513 0.70427 0.99465 0.97214 0.05865 0.20636 0.18838 0.51397 0.25077 0.51515 0.23880 0.51401 0.25150 0.51395 0.25083 0.51402 0.25149 0.51521 0.23869 -5.7915 -0.0010 -1.2299 5.9207 -63.9120 -80.4670 -75.1562 0.0039 2.5620 0.0002 9.2664 -7.2886 -1.9778 0.0039 2.5620 0.0002 -38.1541 -0.0174 3.8949 -21.3900 0.0050 7.3618 -6.1519 0.0007 -7.9075 -0.0006 -2057.9951 -1052.0579 -182.2295 -0.0345 68.4714 0.0431 -0.0004 -3.7998 -0.0037 -417.1398 -420.3828 -203.0158 -0.0144 9.6621 -0.0005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.09249999999992 AuxInfo=1/0/N:12,13,11,9,10,8,5,4,3,6,7,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:19OON2N2N2N2N2N1C3C3C3CCHHHHHH/rB:;;;;;s6;s7;s1s3s5;s2s3s4;s4s5s6;s1;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.712488 0.000000 2.359269 2.357656 0.000000 4.105631 2.297733 2.435970 0.000000 2.299607 4.094641 2.428244 2.446114 0.000000 4.693077 4.634922 4.127403 2.337266 2.394594 0.000000 4.846829 5.774214 4.881736 3.502372 2.673654 1.275597 0.000000 5.460596 6.928118 5.872280 4.670765 3.518437 2.441367 1.177372 0.000000 1.366006 3.562187 1.366927 2.740186 1.361872 3.595082 4.029491 4.868900 0.000000 3.564396 1.365925 1.368635 1.363104 2.729182 3.555763 4.584793 5.705105 2.298403 0.000000 3.521908 3.509352 2.711447 1.361851 1.370929 1.416399 2.311468 3.434056 2.286048 2.274849 0.000000 1.482027 4.930187 2.722279 4.991197 3.658316 6.008398 6.284217 6.938385 2.434813 4.090088 4.720694 0.000000 4.927801 1.481448 2.718590 3.657426 4.978984 5.961844 7.019617 8.137215 4.084782 2.434961 4.709709 4.689549 0.000000 2.133751 4.673546 2.697836 5.012211 4.011993 6.249001 6.637593 7.362478 2.744847 3.997972 4.920033 1.102510 4.291420 0.000000 2.046779 6.027483 3.790135 5.968762 4.346097 6.739853 6.842422 7.349218 3.292423 5.151168 5.543962 1.098637 5.760320 1.816411 0.000000 2.133910 4.677637 2.701262 5.016424 4.014092 6.252004 6.639813 7.363880 2.747318 4.002408 4.923113 1.102507 4.294337 1.800378 1.816310 0.000000 4.672432 2.133691 2.695700 4.013976 5.002907 6.215529 7.192380 8.268294 3.994265 2.746635 4.913183 4.291249 1.102590 3.667717 5.320242 4.087838 0.000000 4.672543 2.133505 2.695720 4.013210 5.001802 6.213916 7.190648 8.266260 3.993995 2.746728 4.911800 4.292900 1.102591 4.087384 5.322616 3.671899 1.800226 0.000000 6.025154 2.046269 3.786664 4.343624 5.956769 6.680888 7.814314 8.961585 5.146314 3.292340 5.531568 5.759899 1.098619 5.320180 6.817688 5.323127 1.816383 1.816382 0.000000 1.1803149 0.5435337 0.3739553 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3754 LenP2D= 13052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.93D-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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -671.893779804906 -671.891772193453 0.002007611453 -672.125148589430 -0.233376395976 -672.074920580316 0.050228009113 -672.134444727837 -0.059524147521 -672.140707527459 -0.006262799622 -672.140957621845 -0.000250094385 -672.140982409435 -0.000024787591 -672.140985274537 -0.000002865102 -672.140904145554 0.000081128983 -672.140904001289 0.000000144265 -672.140904039850 -0.000000038561 -672.140904284454 -0.000000244603 -672.140904546069 -0.000000261616 -672.140904549297 -0.000000003228 -672.140904549353 -0.000000000056 -672.140904549375 -0.000000000021 -672.140904549381 -0.000000000006 -672.140904549 18 6.702547739178e+02 -3.115861190730e+03 1.000927606152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 4160749568 MDV= 4109121720 LenX= 4109121720 LenY= 4109101115 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. -2.27856980e+00 -3.81622397e-04 -4.83887242e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.035435308 -0.003290232 0.007578279 0.035487588 0.003245434 0.007606468 -0.007939990 -0.000051587 -0.001669289 0.003988384 0.017550951 0.002011721 0.004105972 -0.017437253 0.002029373 0.020722837 0.000033044 0.019109310 -0.034579176 0.000012674 0.045871374 0.056348323 -0.000014329 -0.065547828 -0.018768139 -0.026464452 -0.002993976 -0.018744654 0.026584724 -0.003012052 -0.012691460 -0.000149380 0.003054137 -0.029680680 -0.004480875 -0.006607617 -0.029647079 0.004345863 -0.006562440 -0.003585640 0.006118576 0.001510724 0.004289879 -0.006768107 0.000937405 -0.002709691 0.006098942 -0.002857073 -0.003563181 -0.006096288 0.001482777 -0.002717559 -0.006107593 -0.002872635 0.004248958 0.006869890 0.000931344 0.065547828 0.018478502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -672.172663270311 -672.172691449316 -0.000028179004 -672.172690647175 0.000000802141 -672.172691416385 -0.000000769211 -672.172691677112 -0.000000260727 -672.172691920801 -0.000000243688 -672.172691921639 -0.000000000839 -672.172691921665 -0.000000000026 -672.172691921669 -0.000000000003 -672.172691922 9 6.693862974471e+02 -3.084216812873e+03 9.859426514638e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 4160749568 MDV= 4109121720 LenX= 4109121720 LenY= 4109101115 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. (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 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 -18.829837 -18.828520 -14.187954 -14.112663 -14.087140 -14.034490 -14.030748 -14.028557 -10.056395 -10.054971 -10.045197 -9.967997 -9.966876 -1.077728 -1.032799 -1.017825 -0.965509 -0.928083 -0.853164 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2.072093 2.064309 2.211853 2.590204 2.053497 2.077669 2.214216 2.451082 2.076637 3.199822 2.576080 2.623408 2.691078 2.424713 2.729031 2.590230 2.819988 2.807179 2.991185 2.643507 2.608009 2.903802 2.520947 2.497198 2.724087 2.571197 2.743932 2.939188 3.068809 3.367597 3.837010 3.768129 4.113951 3.983605 4.165107 5.294871 5.359020 57.393250 57.400319 57.400125 57.391159 57.391168 80.095722 80.076001 80.066609 80.048234 80.070664 80.068376 105.844316 105.845061 6.693862974471D+02 PT1605.900S Fri May 5 14:11:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N N N C C C C C H H H H H H -0.182439 -0.182507 -0.110722 0.043424 0.043247 -0.025647 0.015822 -0.012945 0.083082 0.083031 -0.144424 -0.520759 -0.520763 0.235255 0.246048 0.234488 0.235223 0.234488 0.246097 0.00000 -14.03449 -14.03075 -14.02856 -10.05639 -10.05497 -10.04520 -9.96800 -9.96688 -1.07773 -1.03280 -1.01782 -0.96551 -0.92808 -0.85316 -0.84858 -0.70635 -0.68630 -0.66391 -0.60548 -0.55573 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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0.81432 0.78669 0.28458 0.85032 0.88909 0.80275 0.00410 0.25074 0.21299 1.17438 0.81430 0.75390 0.67491 0.66337 0.98391 0.97975 0.05517 0.20356 0.19630 1.17438 0.81429 0.75389 0.67454 0.65848 0.98967 0.97930 0.05733 0.20183 0.19578 0.51009 0.25007 0.51234 0.24440 0.51010 0.25005 0.51011 0.25071 0.51010 0.25070 0.51235 0.24413 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N N N C C C C C H H H H H H -0.204700 -0.201068 -0.137477 0.009503 -0.049459 -0.017383 0.060239 -0.012727 0.092411 0.084851 -0.069985 -0.499548 -0.499500 0.239839 0.243257 0.239845 0.239188 0.239198 0.243514 0.00000 -2.25717108e+00 -3.30454520e-01 -1.45776562e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7372 -0.8399 -0.3705 5.8101 -61.4572 -81.7418 -72.0107 0.8795 1.1159 -0.3782 10.2794 -10.0052 -0.2741 0.8795 1.1159 -0.3782 -49.7599 -16.6464 18.3275 -40.0543 13.8660 1.9522 6.7687 -1.8830 3.6221 -1.4826 -2214.7365 -1183.6931 -89.8245 174.5239 -49.3057 151.3374 -16.8985 -55.2781 -19.1354 -498.7850 -378.5382 -213.9533 -2.4184 -10.1803 46.2960 0 -672.1726919 7.956E-9 6.662E-5 7.6424518,-7.4386468,-0.203805,0.6538605,0.8296472,-0.2811975 C01 [X(C5H6N6O2)] -2.2571711 -0.3304545 -0.1457766 @ -0.000014414 0.000013005 0.000034943 -0.000009845 -0.000051505 0.000070154 -0.000008168 -0.000111754 0.000144461 -0.000070581 0.000036259 0.000025141 0.000113932 0.000061067 0.000023916 -0.000075672 -0.000051962 -0.000006787 0.000063705 0.000040650 -0.000085546 -0.000027978 -0.000014906 0.000044760 -0.000096939 0.000093950 -0.000161599 0.000103236 0.000054715 -0.000262594 -0.000015995 -0.000062845 0.000167883 0.000005896 -0.000026539 0.000006631 0.000002312 0.000023262 0.000002012 0.000003865 0.000004403 0.000001727 0.000000001 0.000012199 -0.000000483 0.000011783 0.000009078 -0.000002898 0.000000333 -0.000005245 -0.000001454 0.000012234 -0.000010792 0.000000773 0.000002293 -0.000013042 -0.000001039 176.09249999999992 AuxInfo=1/0/N:12,13,11,9,10,8,5,4,3,6,7,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:19OON2N2N2N2N2N1C3C3C3CCHHHHHH/rB:;;;;;s6;s7;s1s3s5;s2s3s4;s4s5s6;s1;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000035499 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H6N6O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.09249999999992 0 1 AuxInfo=1/0/N:12,13,11,9,10,8,5,4,3,6,7,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:19OON2N2N2N2N2N1C3C3C3CCHHHHHH/rB:;;;;;s6;s7;s1s3s5;s2s3s4;s4s5s6;s1;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26283.inp" -scrdir="/scratch/" chk=000035499-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 000035499 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 0 0 0 0 0 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 (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| 0.000244 0.000071 0.005095 0.001802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.444128e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 756.7151856274 142 336 142 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.09249999999992 AuxInfo=1/0/N:12,13,11,9,10,8,5,4,3,6,7,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:19OON2N2N2N2N2N1C3C3C3CCHHHHHH/rB:;;;;;s6;s7;s1s3s5;s2s3s4;s4s5s6;s1;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.712488 0.000000 2.359268 2.357656 0.000000 4.105631 2.297733 2.435970 0.000000 2.299607 4.094641 2.428244 2.446113 0.000000 4.693077 4.634922 4.127403 2.337266 2.394594 0.000000 4.846830 5.774213 4.881735 3.502372 2.673653 1.275597 0.000000 5.460597 6.928119 5.872280 4.670765 3.518437 2.441367 1.177373 0.000000 1.366006 3.562187 1.366927 2.740186 1.361873 3.595082 4.029491 4.868901 0.000000 3.564397 1.365925 1.368636 1.363104 2.729183 3.555764 4.584793 5.705106 2.298403 0.000000 3.521908 3.509352 2.711447 1.361851 1.370929 1.416400 2.311468 3.434056 2.286048 2.274849 0.000000 1.482026 4.930187 2.722279 4.991196 3.658316 6.008398 6.284216 6.938385 2.434813 4.090088 4.720693 0.000000 4.927800 1.481447 2.718590 3.657425 4.978984 5.961843 7.019616 8.137215 4.084782 2.434960 4.709708 4.689549 0.000000 2.133751 4.673546 2.697836 5.012210 4.011993 6.249002 6.637593 7.362479 2.744847 3.997972 4.920033 1.102510 4.291420 0.000000 2.046780 6.027483 3.790135 5.968762 4.346098 6.739854 6.842423 7.349219 3.292424 5.151168 5.543962 1.098637 5.760320 1.816411 0.000000 2.133909 4.677637 2.701262 5.016424 4.014093 6.252005 6.639813 7.363881 2.747318 4.002409 4.923113 1.102507 4.294337 1.800378 1.816310 0.000000 4.672432 2.133692 2.695700 4.013976 5.002908 6.215529 7.192380 8.268295 3.994265 2.746635 4.913184 4.291249 1.102591 3.667717 5.320242 4.087838 0.000000 4.672543 2.133504 2.695720 4.013210 5.001802 6.213916 7.190647 8.266260 3.993995 2.746728 4.911800 4.292899 1.102591 4.087384 5.322616 3.671899 1.800227 0.000000 6.025154 2.046268 3.786664 4.343624 5.956769 6.680889 7.814314 8.961585 5.146314 3.292339 5.531568 5.759900 1.098620 5.320181 6.817688 5.323128 1.816384 1.816383 0.000000 C5H6N6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.09249999999992 AuxInfo=1/0/N:12,13,11,9,10,8,5,4,3,6,7,1,2/E:(1,2)(4,5)(7,8)(12,13)/CRV:3.3,4.3,5.3,6.1,7.2,8.2,9.2,10.2,11.2/rA:19OON2N2N2N2N2N1C3C3C3CCHHHHHH/rB:;;;;;s6;s7;s1s3s5;s2s3s4;s4s5s6;s1;s2;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 1.1803149 0.5435337 0.3739553 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= 4095 NPrTT= 21612 LenC2= 3754 LenP2D= 13052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.93D-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= 137 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -671.931344673801 -671.892773335179 0.038571338623 -671.541115492984 0.351657842195 -671.875713791736 -0.334598298752 -671.962316164804 -0.086602373068 -672.105976195254 -0.143660030450 -672.102388442350 0.003587752904 -672.160870289724 -0.058481847374 -672.171529579324 -0.010659289600 -672.172648483787 -0.001118904464 -672.172684683295 -0.000036199508 -672.172689703295 -0.000005020000 -672.172674644590 0.000015058705 -672.172670429073 0.000004215517 -672.172674853261 -0.000004424189 -672.172675148049 -0.000000294788 -672.172675167838 -0.000000019789 -672.172675180780 -0.000000012942 -672.172675181353 -0.000000000573 -672.172675181390 -0.000000000038 -672.172675181397 -0.000000000006 -672.172675181 21 6.693863133811e+02 -3.084216789254e+03 9.859426150645e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014684. 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.44D-15 1.67D-09 XBig12= 4.80D+02 1.67D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 4.62D+02 7.20D+00. 57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 3.41D+00 2.65D-01. 57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 3.50D-03 9.22D-03. 48 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 1.45D-06 1.88D-04. 15 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 1.57D-10 1.40D-06. 2 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 1.42D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 293 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.388 11.269 113.184 0.017 0.020 50.630 373.929 74.381 257.972 0.115 0.127 76.717 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615S Fri May 5 14:14:10 2017 -18.82984 -18.82852 -14.18795 -14.11266 -14.08714 -14.03449 -14.03074 -14.02856 -10.05639 -10.05498 -10.04520 -9.96800 -9.96688 -1.07773 -1.03280 -1.01783 -0.96551 -0.92808 -0.85317 -0.84858 -0.70635 -0.68630 -0.66391 -0.60548 -0.55574 -0.54502 -0.49200 -0.48301 -0.48232 -0.45987 -0.45980 -0.43482 -0.41144 -0.40725 -0.40624 -0.40161 -0.35380 -0.34829 -0.34380 -0.32996 -0.31154 -0.29235 -0.27160 -0.25203 -0.24914 -0.24850 -0.23973 -0.10779 -0.10490 -0.07858 -0.03786 0.02295 0.02464 0.05279 0.06748 0.07184 0.09239 0.13012 0.13802 0.15224 0.15456 0.16484 0.16508 0.18238 0.19221 0.19366 0.21072 0.21881 0.22331 0.23161 0.24111 0.26060 0.27120 0.27744 0.28984 0.29832 0.30443 0.32724 0.33005 0.33659 0.35170 0.37139 0.37562 0.40588 0.40962 0.41409 0.43105 0.44436 0.46939 0.51304 0.51689 0.52851 0.52976 0.55366 0.55863 0.58829 0.62935 0.65315 0.66699 0.67665 0.68949 0.71320 0.72601 0.74139 0.75126 0.78371 0.78762 0.80670 0.82252 0.83098 0.86483 0.91159 0.93991 1.02318 1.03409 1.04388 1.05597 1.06169 1.10269 1.11167 1.22495 1.24328 1.31114 1.33861 1.38930 1.39699 1.46039 1.69876 1.70792 22.34443 22.40404 22.40535 22.48933 22.50208 31.15055 31.45826 31.47673 31.49241 31.49788 31.51803 41.49351 41.49991 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N N N C C C C C H H H H H H -0.204699 -0.201039 -0.137294 0.009640 -0.049394 -0.017370 0.060230 -0.012729 0.092254 0.084555 -0.070002 -0.499485 -0.499427 0.239823 0.243243 0.239833 0.239171 0.239189 0.243500 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N N N C C C C C -0.204699 -0.201039 -0.137294 0.009640 -0.049394 -0.017370 0.060230 -0.012729 0.092254 0.084555 -0.070002 0.223413 0.222434 0.00000 -2.11873317e+00 8.58438765e-01 2.20466064e-04 1.78388439e+02 1.12690334e+01 1.13183861e+02 1.67173393e-02 2.04093155e-02 5.06304366e+01 -7.4197 -0.0008 -0.0007 -0.0006 1.8871 7.0622 63.7183 92.8987 101.7676 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 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 63.7148 92.8986 101.7665 118.2312 131.7384 137.1197 160.6316 200.7402 222.6593 244.8662 252.5620 325.5075 407.4411 481.0780 485.9615 516.7648 570.7677 614.0761 685.3542 699.1794 703.9925 788.1775 873.8750 886.8981 902.3416 1020.0892 1041.9934 1112.8272 1113.5741 1143.1450 1157.5905 1186.4130 1247.6252 1313.9526 1323.0331 1405.2589 1416.4782 1451.0518 1452.5481 1455.0448 1455.8994 1465.2311 1473.6868 1488.0274 2073.1394 3006.6342 3007.6080 3111.0008 3112.1391 3152.4569 3153.0306 6.0112 2.6049 9.8624 1.3635 1.1636 3.0771 3.2010 7.1082 6.8608 7.9932 4.2278 6.1704 7.4340 8.2950 14.0007 10.5070 6.9064 8.1672 12.2562 9.7104 12.0485 12.6356 10.3713 13.3454 8.7678 11.5364 5.3621 1.2525 1.2524 1.4199 1.7318 7.9485 10.3046 5.4986 5.7409 2.5545 2.1031 1.6415 1.0515 1.0510 1.1222 1.4945 2.1353 4.3093 13.9950 1.0294 1.0295 1.1048 1.1049 1.1048 1.1048 0.0144 0.0132 0.0602 0.0112 0.0119 0.0341 0.0487 0.1688 0.2004 0.2824 0.1589 0.3852 0.7271 1.1311 1.9481 1.6532 1.3256 1.8145 3.3919 2.7968 3.5182 4.6248 4.6664 6.1848 4.2061 7.0729 3.4301 0.9139 0.9150 1.0932 1.3673 6.5918 9.4504 5.5932 5.9207 2.9721 2.4861 2.0364 1.3071 1.3110 1.4015 1.8905 2.7323 5.6219 35.4389 5.4826 5.4866 6.2999 6.3051 6.4690 6.4712 3.5863 0.8113 1.2261 2.0804 0.0076 3.1083 0.3687 0.7252 1.4817 8.0699 13.9259 4.6140 6.6203 4.9160 1.9898 1.0460 0.4252 7.4290 0.0424 10.5457 0.0097 23.4692 4.6744 0.2322 6.7664 146.2167 65.5322 0.0027 0.2122 24.4857 36.5214 1.0156 13.4594 366.4559 599.9652 164.1383 188.0017 262.4883 0.5398 32.4836 182.4777 154.9080 199.5729 652.1317 440.7851 9.4416 60.9922 25.6138 25.0232 34.6899 1.6416 8 8 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.21 0.00 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 0.10 0.00 0.00 0.38 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 0.00 -0.18 0.00 0.00 0.02 0.00 0.00 0.33 -0.05 0.00 0.05 0.00 0.00 0.02 0.05 0.00 0.05 -0.18 0.10 0.44 0.18 -0.10 0.44 0.00 0.00 0.34 0.00 0.00 0.12 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.07 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