Gaussian 09 GINC-KIMIK2071 CBGUSER 000264946 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.099 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:22NN2CC3CCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s1;s1;s4;s4;s2s7;s2s8;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5773.inp" -scrdir="/scratch/" chk=000264946.chk nprocshared=4 mem=3GB #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 000264946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 3 5 6 9 10 4 11 12 7 8 13 14 15 16 17 18 9 19 10 20 21 22 1.5017 1.4931 1.4937 1.3604 1.358 1.5097 1.1172 1.1126 1.4028 1.4027 1.1032 1.0992 1.1018 1.1026 1.0995 1.1019 1.4016 1.0908 1.4039 1.0858 1.096 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 9 1 1 1 4 4 11 3 3 7 1 1 1 13 13 14 1 1 1 16 16 17 4 4 9 4 4 10 2 2 7 2 2 8 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 6 6 10 4 11 12 11 12 12 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 9 19 19 10 20 20 7 21 21 8 22 22 110.758 109.9987 110.3442 117.7163 110.6133 108.0929 112.984 107.8753 110.8183 106.1954 121.1743 120.0531 118.7466 109.046 115.0832 108.7985 108.2446 106.9732 108.3989 108.738 115.1559 109.1227 108.1434 106.8143 108.5497 118.9119 119.9876 121.0958 118.7702 121.1382 120.0916 122.8804 115.8934 121.2262 122.9742 115.9624 121.0634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 10 10 9 9 1 1 11 11 12 12 3 3 8 8 3 3 7 7 4 4 19 19 4 4 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 9 9 10 10 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 11 12 4 11 12 13 14 15 13 14 15 16 17 18 16 17 18 7 21 8 22 7 8 7 8 7 8 9 19 9 19 10 20 10 20 2 21 2 21 2 22 2 22 -69.859 172.2435 55.0306 167.8923 49.9948 -67.2181 59.3395 -62.4827 175.6828 -178.6137 59.5641 -62.2704 -177.9987 60.4953 -61.8363 59.5078 -61.9981 175.6703 -0.1516 179.9145 -0.0355 -179.9763 -41.4585 140.4204 76.572 -101.5491 -167.5688 14.31 -178.2415 2.5341 -0.0963 -179.3207 178.09 -1.9512 -0.0765 179.8823 0.2189 -179.8507 179.4344 -0.6352 0.1487 -179.9135 -179.8106 0.1272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3437 LenP2D= 12290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.50D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00452 0.00463 0.00726 0.01426 0.01636 0.02043 0.02057 0.02069 0.02084 0.02109 0.02162 0.02359 0.04831 0.06462 0.06859 0.06918 0.07208 0.07293 0.09859 0.13368 0.15003 0.15942 0.15997 0.16000 0.16000 0.16010 0.16046 0.16087 0.16187 0.16398 0.18215 0.18892 0.22043 0.22816 0.23255 0.23575 0.24471 0.26805 0.31750 0.32236 0.32768 0.32981 0.33346 0.33396 0.33492 0.33533 0.33755 0.34119 0.34124 0.34258 0.34787 0.35401 0.36558 0.41317 0.43573 0.44765 0.49630 0.51120 0.53141 RFO step: Lambda=-1.05561342D-07. 1 2 0.00139150 0.00000092 0.00000058 0.00000016 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 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 2.79381 2.79255 2.78943 2.58684 2.58227 2.88177 2.09588 2.11910 2.67752 2.67573 2.08517 2.11549 2.08687 2.08737 2.11555 2.08784 2.66862 2.06857 2.67197 2.07187 2.07162 2.07175 1.96761 1.96462 1.96000 2.03350 1.97734 1.87299 1.96142 1.88966 1.90270 1.85410 2.11636 2.11594 2.05019 1.91889 1.97125 1.91270 1.88607 1.88541 1.88731 1.91066 1.98106 1.91705 1.88060 1.88498 1.88683 2.08154 2.08267 2.11893 2.08404 2.10722 2.09193 2.15984 2.01647 2.10687 2.15723 2.01928 2.10667 -1.21351 2.98480 0.95281 2.83057 0.74571 -1.28629 0.97939 -1.12869 3.04919 -3.06229 1.11281 -0.99249 -3.05418 1.12718 -0.98723 0.98593 -1.11590 3.05288 -0.00443 3.13870 0.00014 -3.13648 -0.58999 2.59261 1.48530 -1.61529 -2.78797 0.39463 -3.09716 0.05471 0.00492 -3.12640 3.09323 -0.05013 -0.00886 3.13097 0.00186 -3.14134 3.13296 -0.01025 0.00661 -3.14019 -3.13323 0.00315 0.00001 0.00000 0.00002 0.00001 0.00008 -0.00008 -0.00003 0.00004 0.00003 0.00001 -0.00003 0.00007 -0.00002 -0.00002 0.00007 -0.00003 -0.00001 0.00001 -0.00006 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00003 -0.00003 -0.00001 0.00002 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 0.00013 0.00022 -0.00003 0.00012 -0.00008 -0.00020 0.00008 0.00005 0.00010 -0.00009 0.00021 -0.00005 -0.00006 0.00020 -0.00007 0.00011 0.00002 -0.00003 0.00011 0.00000 -0.00002 -0.00021 -0.00027 -0.00036 -0.00016 0.00015 -0.00007 -0.00036 0.00017 -0.00022 0.00038 0.00007 0.00002 -0.00010 -0.00012 -0.00040 -0.00006 0.00020 0.00025 0.00017 0.00005 -0.00031 -0.00007 0.00011 0.00016 0.00009 0.00001 -0.00008 0.00007 0.00004 -0.00009 0.00006 0.00011 0.00006 -0.00017 0.00010 0.00003 -0.00013 -0.00035 -0.00060 -0.00082 0.00057 0.00032 0.00010 0.00053 0.00062 0.00072 -0.00034 -0.00025 -0.00015 -0.00094 -0.00090 -0.00075 -0.00010 -0.00007 0.00008 0.00016 0.00003 -0.00017 -0.00008 0.00125 0.00153 0.00137 0.00165 0.00179 0.00207 0.00004 0.00006 -0.00022 -0.00021 -0.00005 -0.00018 0.00022 0.00009 0.00003 0.00018 0.00002 0.00016 -0.00002 -0.00011 0.00011 0.00002 0.00004 0.00006 -0.00001 0.00002 0.00009 -0.00012 0.00005 0.00004 0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00004 0.00002 -0.00002 -0.00008 0.00000 -0.00013 -0.00004 0.00001 0.00000 -0.00002 -0.00017 -0.00001 -0.00003 -0.00015 0.00009 0.00008 -0.00007 0.00011 -0.00006 0.00004 0.00002 -0.00005 -0.00001 0.00009 -0.00003 -0.00013 0.00017 -0.00008 -0.00008 0.00003 -0.00001 -0.00003 0.00015 -0.00005 0.00003 0.00005 -0.00008 0.00006 0.00000 -0.00006 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00004 -0.00023 -0.00011 -0.00014 -0.00004 0.00007 0.00005 0.00027 0.00039 0.00045 0.00000 0.00012 0.00018 -0.00016 -0.00007 -0.00002 0.00004 0.00012 0.00017 0.00050 -0.00027 -0.00030 -0.00017 0.00084 0.00067 0.00081 0.00064 0.00076 0.00059 0.00013 -0.00006 0.00029 0.00010 0.00006 0.00014 -0.00010 -0.00002 -0.00051 0.00029 -0.00032 0.00048 0.00011 -0.00002 0.00003 -0.00010 0.00016 0.00019 0.00022 -0.00001 0.00021 -0.00021 -0.00014 0.00013 0.00005 0.00008 -0.00010 0.00022 -0.00009 -0.00009 0.00022 -0.00009 0.00003 0.00002 -0.00016 0.00007 0.00002 -0.00001 -0.00024 -0.00044 -0.00037 -0.00019 0.00000 0.00002 -0.00028 0.00010 -0.00012 0.00032 0.00010 0.00004 -0.00015 -0.00013 -0.00031 -0.00009 0.00007 0.00041 0.00009 -0.00004 -0.00029 -0.00008 0.00008 0.00032 0.00004 0.00004 -0.00003 -0.00001 0.00010 -0.00009 0.00000 0.00011 0.00009 -0.00020 0.00008 0.00000 -0.00008 -0.00058 -0.00071 -0.00096 0.00053 0.00039 0.00015 0.00080 0.00101 0.00117 -0.00034 -0.00013 0.00003 -0.00109 -0.00097 -0.00078 -0.00007 0.00005 0.00025 0.00066 -0.00024 -0.00046 -0.00025 0.00209 0.00220 0.00218 0.00229 0.00255 0.00266 0.00017 0.00000 0.00007 -0.00011 0.00001 -0.00004 0.00012 0.00006 -0.00048 0.00047 -0.00030 0.00065 0.00009 -0.00014 0.00014 -0.00008 2.79397 2.79274 2.78964 2.58682 2.58248 2.88157 2.09574 2.11923 2.67757 2.67581 2.08507 2.11572 2.08678 2.08728 2.11576 2.08775 2.66865 2.06859 2.67181 2.07194 2.07164 2.07174 1.96738 1.96417 1.95963 2.03332 1.97734 1.87301 1.96114 1.88976 1.90259 1.85442 2.11647 2.11598 2.05004 1.91875 1.97094 1.91261 1.88614 1.88582 1.88740 1.91062 1.98077 1.91697 1.88068 1.88530 1.88687 2.08158 2.08264 2.11891 2.08414 2.10713 2.09192 2.15996 2.01656 2.10667 2.15731 2.01928 2.10659 -1.21409 2.98409 0.95185 2.83110 0.74610 -1.28614 0.98018 -1.12769 3.05036 -3.06263 1.11268 -0.99246 -3.05527 1.12620 -0.98801 0.98586 -1.11585 3.05313 -0.00377 3.13846 -0.00033 -3.13673 -0.58790 2.59481 1.48748 -1.61300 -2.78542 0.39729 -3.09699 0.05471 0.00498 -3.12651 3.09324 -0.05017 -0.00874 3.13103 0.00138 -3.14087 3.13265 -0.00960 0.00670 -3.14033 -3.13309 0.00307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000022 0.004680 0.001391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.970917e-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 R20 R21 R22 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 3 5 6 9 10 4 11 12 7 8 13 14 15 16 17 18 9 19 10 20 21 22 1.4784 1.4778 1.4761 1.3689 1.3665 1.525 1.1091 1.1214 1.4169 1.4159 1.1034 1.1195 1.1043 1.1046 1.1195 1.1048 1.4122 1.0946 1.4139 1.0964 1.0963 1.0963 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 5 9 1 1 1 4 4 11 3 3 7 1 1 1 13 13 14 1 1 1 16 16 17 4 4 9 4 4 10 2 2 7 2 2 8 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 6 6 10 4 11 12 11 12 12 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 9 19 19 10 20 20 7 21 21 8 22 22 112.736 112.5643 112.2997 116.5112 113.2933 107.3145 112.3809 108.2697 109.0168 106.2322 121.2588 121.2344 117.4671 109.9441 112.9443 109.5894 108.0637 108.0259 108.1351 109.4728 113.5063 109.8389 107.7506 108.0017 108.1074 119.2633 119.3284 121.4056 119.4065 120.7348 119.8586 123.75 115.5352 120.7147 123.5999 115.6961 120.7034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 10 10 9 9 1 1 11 11 12 12 3 3 8 8 3 3 7 7 4 4 19 19 4 4 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 9 9 10 10 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 11 12 4 11 12 13 14 15 13 14 15 16 17 18 16 17 18 7 21 8 22 7 8 7 8 7 8 9 19 9 19 10 20 10 20 2 21 2 21 2 22 2 -69.5292 171.0167 54.592 162.1799 42.7259 -73.6988 56.1149 -64.6693 174.7056 -175.4563 63.7595 -56.8656 -174.9915 64.5826 -56.5641 56.4895 -63.9363 174.9169 -0.2538 179.8342 0.0079 -179.7071 -33.804 148.5456 85.1011 -92.5493 -159.739 22.6105 -177.4541 3.1347 0.2817 -179.1294 177.2288 -2.8723 -0.5076 179.3913 0.1067 -179.9856 179.5052 -0.5871 0.3788 -179.9199 -179.521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:22NN2CC3CCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s1;s1;s4;s4;s2s7;s2s8;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.076440 0.000000 1.501693 4.328856 0.000000 2.475968 2.819621 1.509659 0.000000 1.493070 5.245194 2.464479 3.025380 0.000000 1.493676 6.495047 2.453647 3.783795 2.451734 0.000000 2.920588 2.426004 2.537558 1.402755 3.472333 4.287694 0.000000 3.686773 2.427059 2.523415 1.402698 3.931937 4.927720 2.414106 0.000000 4.276524 1.360428 3.812048 2.415203 4.598269 5.678690 1.401581 2.754982 0.000000 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 22 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 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 H 1S|2S|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|22 H 1S|2S 1.15955 0.83076 0.84472 0.75657 0.91007 1.13573 0.91839 0.11099 0.36203 0.07553 1.15976 0.83036 0.89209 0.72825 1.15504 0.94175 0.82810 0.27530 -0.08024 0.27048 1.17433 0.81412 0.72937 0.68570 0.85083 0.86886 0.92017 0.06202 0.17592 0.20449 1.17442 0.81397 0.76383 0.35649 0.91084 0.92604 0.74898 -0.15538 -0.20766 0.19451 1.17428 0.81432 0.73373 0.69242 0.95637 0.94104 0.78518 0.23000 0.22106 0.08321 1.17429 0.81431 0.73549 0.68176 0.81035 0.93931 0.92994 0.10762 0.21739 0.21220 1.17435 0.81399 0.75288 0.54528 0.93358 0.93288 0.76709 0.05058 0.11440 0.23040 1.17435 0.81402 0.75218 0.54252 0.92080 0.93800 0.77719 0.02110 0.20859 0.23562 1.17442 0.81417 0.76761 0.49425 0.90174 0.92958 0.75589 0.14474 0.13931 0.21908 1.17442 0.81417 0.76823 0.48747 0.93810 0.88692 0.76200 0.17274 0.11133 0.21957 0.50816 0.26291 0.51368 0.28558 0.51256 0.24006 0.51556 0.28558 0.51409 0.25729 0.51360 0.25817 0.51608 0.28561 0.51452 0.25567 0.51110 0.21976 0.51872 0.24111 0.51680 0.24419 0.51706 0.24522 -3.5725 -1.5108 -0.0308 3.8789 -66.7026 -56.0903 -60.7796 -1.3824 -0.3466 -0.7027 -5.5118 5.1006 0.4112 -1.3824 -0.3466 -0.7027 -35.7074 2.8493 -4.6232 16.9569 -10.5443 -0.6279 0.3038 2.1007 -0.4908 -5.1897 -1904.1439 -320.0305 -237.5560 -61.1198 20.2001 7.3536 -6.1835 27.5184 6.5465 -332.4486 -337.5077 -101.1815 -4.5910 3.9925 -2.7622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:22NN2CC3CCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s1;s1;s4;s4;s2s7;s2s8;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.173999 0.000000 1.478421 4.391190 0.000000 2.508850 2.866967 1.524969 0.000000 1.477754 5.394942 2.461347 3.085510 0.000000 1.476101 6.555857 2.457517 3.803478 2.453170 0.000000 2.944592 2.452767 2.564271 1.416884 3.445360 4.283494 0.000000 3.768544 2.450501 2.563149 1.415936 4.120226 4.999493 2.421389 0.000000 4.331682 1.368895 3.850602 2.440891 4.638277 5.693894 1.412173 2.760387 0.000000 4.909816 1.366481 3.852467 2.443388 5.144052 6.231857 2.763848 1.413945 2.326174 0.000000 2.095668 4.830354 1.109093 2.148500 3.390013 2.549292 3.026451 3.079651 4.276169 4.313747 0.000000 2.169271 4.881424 1.121380 2.167364 2.725494 2.872217 3.448766 2.666163 4.595638 4.067854 1.784067 0.000000 2.124546 4.568949 2.690953 2.723352 1.103422 3.404974 2.900513 3.616783 3.876991 4.422313 3.727927 3.008299 0.000000 2.174117 5.969863 2.810188 3.599471 1.119470 2.793735 4.267835 4.369187 5.412721 5.494318 3.750236 2.607775 1.799108 0.000000 2.120749 6.167268 3.408861 4.026559 1.104324 2.682033 4.111276 5.144557 5.266384 6.080400 4.205719 3.763189 1.786397 1.800649 0.000000 2.118034 7.197277 3.405447 4.595346 2.676939 1.104590 4.830614 5.866209 6.209900 7.017218 3.569589 3.867923 3.668725 3.115591 2.429445 0.000000 2.179530 7.130881 2.813246 4.289848 2.803010 1.119500 5.032928 5.282272 6.423188 6.615423 2.940430 2.781976 3.821764 2.681294 3.129042 1.796498 0.000000 2.122848 6.692988 2.688649 3.994696 3.405409 1.104835 4.423578 5.190358 5.815232 6.396780 2.303829 3.241476 4.229735 3.815229 3.671294 1.787481 1.800770 0.000000 2.626062 3.437971 2.767176 2.173749 3.224269 3.825877 1.094641 3.417414 2.191690 3.858241 3.131508 3.800100 2.872852 4.220608 3.639033 4.178639 4.741215 3.941628 0.000000 4.122485 3.426449 2.791093 2.189455 4.442635 5.176647 3.428365 1.096388 3.855844 2.178282 3.246092 2.453872 4.094187 4.426731 5.531890 6.131107 5.231202 5.384282 4.343046 0.000000 5.007145 2.090314 4.745802 3.441902 5.271704 6.321892 2.185735 3.856182 1.096255 3.301848 5.121039 5.575290 4.495305 6.150155 5.724716 6.698180 7.153125 6.415634 2.542541 4.951113 0.000000 5.884493 2.090058 4.746381 3.443676 6.052476 7.172037 3.859771 2.187270 3.303532 1.096324 5.175546 4.780962 5.319692 6.275498 7.021540 7.998684 7.457952 7.339450 4.953922 2.519586 4.172482 0.000000 3.2875526 0.7152661 0.6671983 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3433 LenP2D= 12243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.53D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -420.798028659530 -420.851713948239 -0.053685288710 -420.938970598943 -0.087256650703 -420.939590738122 -0.000620139179 -420.945086936085 -0.005496197963 -420.945268197596 -0.000181261511 -420.945289559974 -0.000021362377 -420.945291456460 -0.000001896487 -420.945255059773 0.000036396687 -420.945255134610 -0.000000074836 -420.945255135323 -0.000000000713 -420.945255189233 -0.000000053910 -420.945255190728 -0.000000001494 -420.945255190898 -0.000000000170 -420.945255190906 -0.000000000009 -420.945255190906 0.000000000001 -420.945255191 16 4.189959735129e+02 -1.992442666715e+03 6.453120109407e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31101707. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40551590e+00 -5.94405537e-01 -1.21134161e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008126704 -0.017375939 0.001059794 0.011900455 0.002808470 0.001896035 -0.006195127 0.011605180 -0.006489416 -0.007851980 -0.009287971 -0.000702411 0.006694408 0.014815256 -0.006158596 0.006269299 0.015998505 -0.003255747 -0.002287690 0.008537553 -0.002284138 0.004563164 -0.001087599 0.001037610 0.003376042 0.003210181 -0.000074942 0.005597220 -0.002309047 0.000933877 -0.002190587 0.001471428 0.004934043 -0.000344877 -0.002302692 0.002832966 0.000485971 -0.000624625 0.000272049 -0.003721299 -0.010478281 0.001389141 -0.001945556 0.000788749 0.000406878 -0.001147516 0.000530895 0.001545070 -0.001560013 -0.009954742 0.003896906 0.000472362 -0.001083336 -0.002299319 -0.002215491 0.001077712 -0.000068549 -0.002228162 -0.006315513 0.000957584 0.000042566 0.000034773 -0.000034631 0.000413515 -0.000058957 0.000205797 0.017375939 0.005524853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -420.948169310016 -420.948208021750 -0.000038711734 -420.948207981465 0.000000040285 -420.948208258155 -0.000000276690 -420.948208278629 -0.000000020474 -420.948208282532 -0.000000003903 -420.948208282768 -0.000000000236 -420.948208282784 -0.000000000016 -420.948208282801 -0.000000000017 -420.948208283 9 4.188029283947e+02 -1.985699736147e+03 6.420366090945e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31100822. IVT= 66210 IEndB= 66210 NGot= 402653184 MDV= 372551850 LenX= 372551850 LenY= 372536033 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= 7750 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 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 -13.999471 -13.993481 -9.934905 -9.933199 -9.931575 -9.929790 -9.917622 -9.913738 -9.913460 -9.908082 -0.859137 -0.845393 -0.740673 -0.687749 -0.648767 -0.642073 -0.570323 -0.560404 -0.524959 -0.457427 -0.443834 -0.428650 -0.417626 -0.406860 -0.396557 -0.378161 -0.362596 -0.351083 -0.346330 -0.332201 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4.188029283947D+02 PT662.700S Mon Mar 5 19:30:16 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N C C C C C C C C H H H H H H H H H H H H -0.104349 -0.000883 -0.485819 0.473972 -0.631612 -0.622664 -0.315429 -0.384374 -0.340781 -0.334960 0.228927 0.200746 0.247373 0.198859 0.228614 0.228224 0.198304 0.229810 0.269144 0.240166 0.239015 0.237717 0.00000 -9.92979 -9.91762 -9.91374 -9.91346 -9.90808 -0.85914 -0.84539 -0.74067 -0.68775 -0.64877 -0.64207 -0.57032 -0.56040 -0.52496 -0.45743 -0.44383 -0.42865 -0.41763 -0.40686 -0.39656 -0.37816 -0.36260 -0.35108 -0.34633 -0.33220 -0.32827 -0.32363 -0.31202 -0.24646 -0.23679 -0.19745 -0.17079 -0.05770 -0.04722 0.06600 0.08269 0.09225 0.10187 0.10937 0.11388 0.13141 0.14695 0.14919 0.15561 0.15833 0.15946 0.16606 0.17534 0.18401 0.19493 0.20648 0.21405 0.22950 0.25080 0.26560 0.27292 0.27624 0.28283 0.29659 0.30128 0.31500 0.32357 0.33409 0.34784 0.35654 0.36610 0.36959 0.38238 0.39101 0.40271 0.42909 0.43078 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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 -13.99947 -13.99348 -9.93490 -9.93320 -9.93158 -9.92979 -9.91762 -9.91374 -9.91346 -9.90808 -0.85914 -0.84539 -0.74067 -0.68775 -0.64877 -0.64207 -0.57032 -0.56040 -0.52496 -0.45743 -0.44383 -0.42865 -0.41763 -0.40686 -0.39656 -0.37816 -0.36260 -0.35108 -0.34633 -0.33220 -0.32827 -0.32363 -0.31202 -0.24646 -0.23679 -0.19745 -0.17079 -0.05770 -0.04722 0.06600 0.08269 0.09225 0.10187 0.10937 0.11388 0.13141 0.14695 0.14919 0.15561 0.15833 0.15946 0.16606 0.17534 0.18401 0.19493 0.20648 0.21405 0.22950 0.25080 0.26560 0.27292 0.27624 0.28283 0.29659 0.30128 0.31500 0.32357 0.33409 0.34784 0.35654 0.36610 0.36959 0.38238 0.39101 0.40271 0.42909 0.43078 0.45160 0.47197 0.47469 0.49100 0.53458 0.58554 0.59564 0.62591 0.63890 0.65875 0.66642 0.67467 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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 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 H 1S|2S|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|22 H 1S|2S 1.15939 0.83097 0.83258 0.72119 0.92630 1.14844 0.93714 0.10982 0.35460 0.07917 1.15982 0.83031 0.89498 0.74324 1.14787 0.94015 0.82004 0.26850 -0.07726 0.28224 1.17432 0.81414 0.72950 0.67703 0.84712 0.86637 0.92890 0.06109 0.16394 0.20488 1.17446 0.81400 0.76349 0.37519 0.90603 0.92296 0.73675 -0.15633 -0.21160 0.20699 1.17429 0.81435 0.73304 0.69547 0.95555 0.93471 0.78681 0.22656 0.22050 0.08257 1.17430 0.81434 0.73463 0.68460 0.81444 0.93596 0.92328 0.10785 0.21720 0.20513 1.17437 0.81401 0.75199 0.55955 0.93238 0.93050 0.75668 0.05584 0.11621 0.23578 1.17437 0.81405 0.75061 0.55831 0.91595 0.93515 0.76987 0.00744 0.20268 0.24552 1.17444 0.81417 0.76794 0.49833 0.89700 0.93171 0.74843 0.13944 0.13413 0.22680 1.17444 0.81418 0.76870 0.49123 0.93840 0.88640 0.75263 0.17120 0.10561 0.22528 0.51096 0.25804 0.51020 0.29510 0.51266 0.24056 0.50854 0.30114 0.51327 0.26154 0.51286 0.26149 0.50918 0.30120 0.51341 0.25965 0.50909 0.22252 0.51405 0.25321 0.51663 0.24575 0.51661 0.24633 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N C C C C C C C C H H H H H H H H H H H H -0.099588 -0.009888 -0.467293 0.468070 -0.623842 -0.611729 -0.327327 -0.373954 -0.332401 -0.328069 0.231001 0.194705 0.246782 0.190317 0.225192 0.225650 0.189619 0.226943 0.268391 0.232734 0.237618 0.237068 0.00000 -1.43194866e+00 -5.39304411e-01 1.42525230e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6397 -1.3708 0.0362 3.8894 -66.9098 -55.8756 -61.3743 -2.2234 -0.0353 0.0725 -5.5232 5.5109 0.0123 -2.2234 -0.0353 0.0725 -37.7902 4.5428 -4.4090 16.3535 -9.9242 -0.3588 -0.4992 2.2624 -0.2785 -4.1856 -1971.6506 -328.9917 -228.2123 -66.9605 34.3143 9.5892 -12.7840 38.9835 -2.8983 -341.3041 -347.9495 -102.8364 -3.4877 6.6392 0.8361 0 -420.9482083 6.218E-9 4.558E-5 -4.1063668,4.0972418,0.009125,-1.653067,-0.0262776,0.0539278 C01 [X(C8H12N2)] -1.4319487 -0.5393044 0.0142525 @ 0.000057416 0.000042402 0.000011216 0.000065576 0.000080684 0.000039725 0.000048513 0.000008318 -0.000108096 -0.000119901 -0.000074754 0.000021035 0.000027802 0.000117380 0.000042509 -0.000039976 0.000093543 -0.000059038 0.000027618 0.000027160 0.000020273 0.000092107 0.000047470 0.000000631 -0.000006690 -0.000035491 -0.000060504 -0.000093431 -0.000087745 -0.000023676 0.000004186 0.000020096 0.000030583 0.000000841 -0.000017158 0.000046496 -0.000014273 -0.000027329 -0.000033593 -0.000022981 -0.000067417 0.000012763 -0.000008908 -0.000027872 -0.000022596 0.000017793 -0.000019376 0.000014618 -0.000017021 -0.000059448 0.000021010 0.000018060 -0.000010904 0.000028726 -0.000000699 0.000008146 0.000005196 -0.000011814 -0.000018588 -0.000002130 -0.000014257 0.000006582 0.000016628 -0.000009961 -0.000005698 -0.000001776 124.099 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:22NN2CC3CCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s1;s1;s4;s4;s2s7;s2s8;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000264946 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:22NN2CC3CCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s1;s1;s4;s4;s2s7;s2s8;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6296.inp" -scrdir="/scratch/" chk=000264946-Freq.chk nprocshared=4 mem=3GB #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 000264946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000053 0.016906 0.005417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.420795e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 503.9119888329 124 288 124 37 37 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:22NN2CC3CCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s1;s1;s4;s4;s2s7;s2s8;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.173999 0.000000 1.478421 4.391190 0.000000 2.508851 2.866967 1.524969 0.000000 1.477754 5.394942 2.461347 3.085511 0.000000 1.476101 6.555857 2.457517 3.803478 2.453170 0.000000 2.944592 2.452767 2.564272 1.416884 3.445360 4.283494 0.000000 3.768543 2.450502 2.563149 1.415935 4.120226 4.999492 2.421390 0.000000 4.331681 1.368895 3.850602 2.440891 4.638276 5.693893 1.412173 2.760387 0.000000 4.909816 1.366481 3.852466 2.443387 5.144052 6.231856 2.763848 1.413946 2.326174 0.000000 2.095668 4.830354 1.109093 2.148500 3.390013 2.549291 3.026451 3.079651 4.276169 4.313747 0.000000 2.169270 4.881424 1.121381 2.167365 2.725494 2.872217 3.448767 2.666163 4.595638 4.067855 1.784067 0.000000 2.124545 4.568949 2.690953 2.723352 1.103421 3.404973 2.900513 3.616783 3.876991 4.422314 3.727927 3.008299 0.000000 2.174117 5.969863 2.810189 3.599471 1.119470 2.793735 4.267835 4.369187 5.412721 5.494318 3.750237 2.607775 1.799108 0.000000 2.120750 6.167267 3.408862 4.026559 1.104324 2.682033 4.111276 5.144557 5.266383 6.080400 4.205719 3.763189 1.786397 1.800649 0.000000 2.118034 7.197277 3.405447 4.595347 2.676940 1.104590 4.830613 5.866208 6.209899 7.017218 3.569589 3.867923 3.668725 3.115592 2.429445 0.000000 2.179529 7.130880 2.813246 4.289848 2.803010 1.119500 5.032927 5.282271 6.423188 6.615423 2.940430 2.781976 3.821764 2.681294 3.129043 1.796499 0.000000 2.122848 6.692988 2.688649 3.994696 3.405409 1.104835 4.423578 5.190358 5.815231 6.396780 2.303829 3.241476 4.229734 3.815229 3.671295 1.787481 1.800770 0.000000 2.626062 3.437971 2.767176 2.173749 3.224269 3.825877 1.094640 3.417414 2.191689 3.858241 3.131508 3.800100 2.872852 4.220608 3.639032 4.178639 4.741214 3.941628 0.000000 4.122485 3.426449 2.791093 2.189455 4.442634 5.176647 3.428366 1.096388 3.855844 2.178282 3.246092 2.453872 4.094187 4.426731 5.531890 6.131107 5.231201 5.384281 4.343046 0.000000 5.007144 2.090314 4.745801 3.441901 5.271704 6.321891 2.185734 3.856181 1.096254 3.301848 5.121038 5.575290 4.495304 6.150155 5.724715 6.698179 7.153124 6.415633 2.542541 4.951112 0.000000 5.884493 2.090059 4.746381 3.443676 6.052476 7.172037 3.859772 2.187271 3.303533 1.096324 5.175546 4.780962 5.319693 6.275499 7.021540 7.998684 7.457951 7.339450 4.953922 2.519585 4.172482 0.000000 C8H12N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.2/rA:22NN2CC3CCC3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s1;s1;s4;s4;s2s7;s2s8;s3;s3;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.2875518 0.7152662 0.6671984 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= 3570 NPrTT= 18012 LenC2= 3433 LenP2D= 12243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.53D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -420.806443404121 -420.859077023008 -0.052633618887 -420.942200992223 -0.083123969216 -420.943309920882 -0.001108928659 -420.948083269005 -0.004773348123 -420.948260589694 -0.000177320689 -420.948280768643 -0.000020178948 -420.948282902671 -0.000002134029 -420.948210766703 0.000072135968 -420.948210847026 -0.000000080324 -420.948210846129 0.000000000897 -420.948210907601 -0.000000061473 -420.948210909918 -0.000000002317 -420.948210910099 -0.000000000181 -420.948210910113 -0.000000000014 -420.948210910120 -0.000000000007 -420.948210910 16 4.188029484842e+02 -1.985699812171e+03 6.420366639436e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31101030. IVT= 66418 IEndB= 66418 NGot= 402653184 MDV= 372551642 LenX= 372551642 LenY= 372535825 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31099419. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.67D-15 1.45D-09 XBig12= 1.83D+02 8.11D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 7.54D+01 1.94D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 5.90D-01 9.87D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 4.67D-04 3.02D-03. 36 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 4.21D-08 2.17D-05. 3 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 1.15D-12 9.15D-08. 1 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 3.33D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 304 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.570 0.451 97.379 -6.071 5.316 64.478 205.755 3.322 193.376 -16.773 17.410 101.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT584.100S Mon Mar 5 19:33:00 2018 -13.99947 -13.99348 -9.93490 -9.93320 -9.93157 -9.92979 -9.91762 -9.91374 -9.91346 -9.90808 -0.85914 -0.84539 -0.74067 -0.68775 -0.64877 -0.64207 -0.57032 -0.56040 -0.52496 -0.45743 -0.44383 -0.42865 -0.41763 -0.40686 -0.39656 -0.37816 -0.36260 -0.35108 -0.34633 -0.33220 -0.32827 -0.32363 -0.31202 -0.24646 -0.23678 -0.19745 -0.17079 -0.05769 -0.04722 0.06601 0.08270 0.09225 0.10187 0.10937 0.11388 0.13141 0.14695 0.14919 0.15561 0.15834 0.15946 0.16607 0.17534 0.18401 0.19493 0.20648 0.21406 0.22950 0.25080 0.26561 0.27293 0.27623 0.28286 0.29659 0.30128 0.31502 0.32357 0.33410 0.34785 0.35654 0.36609 0.36960 0.38239 0.39099 0.40273 0.42908 0.43078 0.45159 0.47198 0.47468 0.49101 0.53458 0.58554 0.59564 0.62592 0.63890 0.65876 0.66644 0.67465 0.72695 0.77299 0.83490 0.84602 0.90348 0.90710 0.91934 0.93611 0.95777 0.96307 1.01110 1.01856 1.05807 1.08301 1.11603 1.12458 1.13630 1.16076 1.17526 1.23379 1.28365 1.34302 1.37646 1.45284 1.50818 22.33594 22.51210 22.52715 22.55490 22.58851 22.63869 22.67654 22.72204 31.50918 31.51479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N C C C C C C C C H H H H H H H H H H H H -0.099581 -0.009885 -0.467217 0.468009 -0.623872 -0.611798 -0.327288 -0.373906 -0.332415 -0.328065 0.230991 0.194679 0.246783 0.190325 0.225199 0.225658 0.189633 0.226963 0.268388 0.232724 0.237617 0.237058 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.099581 -0.009885 -0.041547 0.468009 0.038435 0.030457 -0.058899 -0.141182 -0.094798 -0.091008 0.00000 1.42591842e+00 5.55058154e-01 1.17701641e-02 1.22570157e+02 4.51125142e-01 9.73792821e+01 -6.07053192e+00 5.31556622e+00 6.44780438e+01 -5.5982 0.0003 0.0004 0.0006 6.8435 11.1029 46.9318 79.0839 117.3624 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.8261 79.0585 117.3369 219.0746 236.4120 238.4121 312.1115 323.1734 351.9117 371.4707 442.6691 493.4145 596.9980 661.9801 738.0061 791.8914 825.2454 832.0470 897.3857 955.7944 959.4034 979.2621 996.0653 1035.9142 1037.9779 1057.9384 1079.8927 1091.4534 1134.1128 1168.4121 1204.8004 1222.9359 1260.8863 1271.5570 1305.9092 1324.6535 1362.2400 1402.9616 1420.3699 1441.3438 1456.6786 1462.1153 1465.2514 1475.5226 1477.1505 1487.0110 1559.8711 1588.8775 2836.0834 2857.0070 2871.3479 2990.3361 3020.8624 3029.7576 3079.4432 3087.7781 3120.2868 3128.4770 3144.3605 3161.0296 3.1359 2.9781 3.4391 2.5462 1.2408 1.1709 2.8838 2.9616 1.9786 2.5066 2.5525 3.3002 5.1307 6.9312 3.5456 2.2598 1.8438 3.7830 1.2541 1.5533 4.5967 1.6070 1.5540 1.7244 1.9158 1.9928 1.5604 1.2517 1.3881 1.8175 1.7117 1.7406 2.0696 2.3170 3.4924 1.6650 1.4109 2.0007 1.1408 1.1590 1.1528 1.0737 1.6987 1.0793 1.0579 1.0535 6.8337 5.7309 1.0702 1.0566 1.0569 1.0855 1.0730 1.0732 1.1011 1.1011 1.0872 1.0889 1.0973 1.0963 0.0041 0.0110 0.0279 0.0720 0.0409 0.0392 0.1655 0.1822 0.1444 0.2038 0.2947 0.4734 1.0774 1.7896 1.1378 0.8349 0.7398 1.5431 0.5951 0.8361 2.4929 0.9080 0.9084 1.0902 1.2161 1.3141 1.0721 0.8786 1.0520 1.4619 1.4639 1.5338 1.9386 2.2072 3.5091 1.7214 1.5426 2.3202 1.3560 1.4186 1.4413 1.3523 2.1488 1.3845 1.3600 1.3725 9.7967 8.5243 5.0717 5.0815 5.1340 5.7190 5.7691 5.8042 6.1522 6.1853 6.2364 6.2795 6.3922 6.4542 0.7052 0.5360 0.1817 0.2639 0.6949 0.6565 9.9779 0.1112 4.0118 0.3404 3.6319 18.5784 5.6583 0.8731 1.3270 15.6959 38.5662 24.1247 0.6841 6.0002 2.3649 3.8050 5.3865 17.2410 43.3999 7.3057 1.3016 6.5148 7.3325 2.5854 0.4263 2.2055 17.0153 2.0282 5.5975 4.1913 12.1435 22.1472 3.6784 4.8859 16.4803 10.7932 5.8549 11.4701 17.9372 10.0777 8.8118 47.6530 59.1320 69.6200 221.1592 19.0774 40.4188 34.2458 27.5594 39.6064 7.6801 22.3880 32.2899 7.3304 7 7 6 6 6 6 6 6 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