Gaussian 09 GINC-KIMIK2032 CBGUSER 000226198 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:7,8,9,4,5,3,6,2,1/E:(1,2)(4,5)/CRV:7.3,9.1/rA:24O1NCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19782.inp" -scrdir="/scratch/" chk=000226198.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000226198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 6 6 9 21 4 5 6 10 7 11 12 8 13 14 15 16 17 18 19 20 22 23 24 1.2209 1.3975 1.4766 1.0098 1.5398 1.5431 1.5319 1.1184 1.5257 1.1121 1.1069 1.5249 1.1089 1.1084 1.0948 1.0967 1.0975 1.0953 1.1029 1.0945 1.11 1.1017 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 9 4 4 4 5 5 6 3 3 3 7 7 11 3 3 3 8 8 13 1 1 2 4 4 4 15 15 16 5 5 5 18 18 19 2 2 2 22 22 23 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 21 21 5 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 2 3 3 15 16 17 16 17 17 18 19 20 19 20 20 22 23 24 23 24 24 120.9108 122.6742 116.4128 112.5971 108.9925 108.0842 109.1127 107.5767 110.4685 112.1011 109.2324 109.4348 109.7494 110.0846 106.0536 113.9885 108.9314 108.703 109.4457 109.6094 105.8408 120.3642 124.719 114.9158 112.1621 110.8995 111.4688 107.3797 107.7548 106.9269 111.9379 111.331 111.4306 106.5938 107.7123 107.583 110.1665 110.8726 110.9364 107.7961 107.778 109.1858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 9 9 21 21 6 6 6 21 21 21 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 5 5 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 1 3 1 3 22 23 24 22 23 24 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 1 2 1 2 1 2 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 0.3652 -179.2773 179.7989 0.1564 -0.7114 -119.9536 118.5488 179.8209 60.5787 -60.919 -165.3693 72.7649 -42.936 73.411 -48.4548 -164.1558 -46.6839 -168.5498 75.7493 -56.3552 -178.8926 66.2236 64.796 -57.7414 -172.6252 -175.3371 62.1255 -52.7583 48.0772 -132.2982 -75.2451 104.3795 166.6893 -13.686 60.7562 -179.192 -60.1752 -177.674 -57.6222 61.3946 -61.307 58.7448 177.7616 71.7603 -47.4361 -167.5466 -165.9843 74.8193 -45.2912 -50.321 -169.5174 70.3721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 17625 LenC2= 3480 LenP2D= 12315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.07D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00281 0.00390 0.00420 0.00463 0.00670 0.01090 0.01722 0.03445 0.03511 0.03743 0.04112 0.04708 0.04780 0.04992 0.05507 0.05534 0.05592 0.05616 0.05767 0.07135 0.07648 0.08343 0.08827 0.12209 0.12529 0.14989 0.15726 0.16000 0.16000 0.16003 0.16007 0.16012 0.16059 0.16078 0.16291 0.17370 0.18932 0.21789 0.22060 0.22577 0.23774 0.26855 0.28485 0.28935 0.29805 0.30188 0.31171 0.31882 0.32606 0.32762 0.32798 0.32903 0.33028 0.33491 0.33555 0.33591 0.34004 0.34127 0.34279 0.34330 0.34857 0.34961 0.45253 0.46260 0.78817 RFO step: Lambda=-1.28721497D-07. 1 2 3 0.00141000 0.00000169 0.00000000 0.00000170 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.40150 2.62603 2.77273 1.92912 2.92580 2.95681 2.91201 2.10257 2.91669 2.08833 2.09484 2.91889 2.09587 2.09554 2.09241 2.08870 2.08867 2.08721 2.08556 2.08938 2.08265 2.08984 2.09044 2.13943 2.06798 2.07575 1.96761 1.92994 1.88731 1.91981 1.86517 1.89108 1.97314 1.89190 1.89538 1.90711 1.91801 1.87565 2.00946 1.89858 1.87693 1.90570 1.90870 1.85853 2.12796 2.14744 2.00733 1.94470 1.93793 1.93352 1.88019 1.88791 1.87704 1.94604 1.94297 1.92474 1.87596 1.87878 1.89303 1.86973 1.94446 1.94631 1.90076 1.90071 1.90080 0.01907 -3.09114 -3.11526 0.05772 -0.01696 -2.09412 2.06120 3.11734 1.04018 -1.08769 -2.92466 1.24144 -0.79127 1.20132 -0.91576 -2.94848 -0.86652 -2.98361 1.26686 -1.01795 3.12044 1.11418 1.14486 -0.99994 -3.00620 -3.08905 1.04933 -0.95693 0.70580 -2.46757 -1.47873 1.63108 2.77135 -0.40202 1.02861 3.12454 -1.07411 3.13708 -1.05018 1.03435 -1.09206 1.00386 3.08840 1.11712 -0.97775 -3.07986 -3.02506 1.16325 -0.93886 -0.99782 -3.09270 1.08838 0.00006 0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00011 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00009 0.00007 -0.00003 -0.00002 0.00003 0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 0.00004 -0.00007 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00008 0.00000 0.00002 -0.00003 0.00001 0.00013 -0.00004 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00005 0.00003 0.00003 0.00004 0.00002 0.00005 0.00003 0.00000 0.00001 0.00000 -0.00014 0.00014 -0.00006 0.00003 0.00008 0.00002 0.00001 -0.00008 -0.00001 0.00003 -0.00004 -0.00001 -0.00002 0.00005 -0.00001 0.00002 -0.00004 0.00002 -0.00005 0.00006 -0.00014 0.00015 -0.00003 -0.00003 0.00000 -0.00005 0.00003 0.00002 0.00003 -0.00004 0.00005 -0.00004 0.00000 0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00014 0.00003 0.00017 -0.00017 -0.00020 -0.00016 -0.00020 -0.00023 -0.00019 0.00022 0.00021 0.00016 0.00022 0.00021 0.00016 0.00025 0.00024 0.00019 0.00056 0.00053 0.00047 0.00057 0.00054 0.00047 0.00049 0.00046 0.00039 -0.00096 -0.00111 -0.00092 -0.00107 -0.00090 -0.00105 -0.00008 -0.00006 -0.00006 -0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00071 -0.00071 -0.00071 -0.00067 -0.00068 -0.00068 -0.00061 -0.00062 -0.00062 0.00002 0.00016 -0.00013 0.00003 0.00000 0.00000 0.00029 -0.00009 0.00003 -0.00003 0.00003 0.00003 -0.00002 -0.00002 0.00004 -0.00003 0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00012 -0.00041 0.00029 0.00004 -0.00022 0.00016 0.00008 0.00035 -0.00041 0.00000 -0.00011 0.00008 -0.00007 0.00003 0.00008 -0.00018 0.00017 -0.00006 -0.00005 0.00004 0.00010 0.00027 0.00006 -0.00033 -0.00010 0.00004 0.00002 0.00005 -0.00006 0.00006 -0.00003 -0.00008 0.00001 0.00014 -0.00001 -0.00004 -0.00014 -0.00002 0.00002 0.00012 0.00006 -0.00003 -0.00025 -0.00026 -0.00034 -0.00034 -0.00094 -0.00099 -0.00094 -0.00085 -0.00090 -0.00086 -0.00080 -0.00063 -0.00070 -0.00077 -0.00060 -0.00067 -0.00024 -0.00007 -0.00014 -0.00060 -0.00054 -0.00071 -0.00079 -0.00073 -0.00090 -0.00104 -0.00098 -0.00115 -0.00093 -0.00092 -0.00088 -0.00087 -0.00110 -0.00109 0.00095 0.00097 0.00108 0.00075 0.00077 0.00089 0.00082 0.00084 0.00096 -0.00061 -0.00072 -0.00063 -0.00055 -0.00066 -0.00057 -0.00044 -0.00055 -0.00046 0.00001 0.00009 -0.00013 0.00005 -0.00003 0.00001 0.00042 -0.00013 0.00004 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00009 0.00001 0.00006 0.00002 0.00003 0.00008 0.00003 -0.00003 0.00002 0.00012 -0.00055 0.00043 -0.00002 -0.00019 0.00024 0.00010 0.00036 -0.00049 -0.00001 -0.00008 0.00004 -0.00008 0.00001 0.00012 -0.00020 0.00019 -0.00009 -0.00003 0.00000 0.00016 0.00014 0.00021 -0.00035 -0.00013 0.00004 -0.00004 0.00007 -0.00004 0.00010 -0.00007 -0.00003 -0.00003 0.00014 0.00003 -0.00004 -0.00011 -0.00004 0.00000 0.00014 0.00006 -0.00005 -0.00025 -0.00012 -0.00031 -0.00017 -0.00111 -0.00119 -0.00110 -0.00105 -0.00114 -0.00105 -0.00058 -0.00042 -0.00054 -0.00055 -0.00039 -0.00051 0.00001 0.00017 0.00005 -0.00003 0.00000 -0.00024 -0.00022 -0.00019 -0.00043 -0.00055 -0.00052 -0.00076 -0.00189 -0.00203 -0.00180 -0.00194 -0.00200 -0.00214 0.00087 0.00090 0.00103 0.00070 0.00074 0.00087 0.00081 0.00085 0.00097 -0.00132 -0.00143 -0.00134 -0.00123 -0.00134 -0.00125 -0.00106 -0.00117 -0.00108 2.40151 2.62611 2.77261 1.92918 2.92578 2.95682 2.91243 2.10244 2.91673 2.08831 2.09487 2.91889 2.09584 2.09554 2.09251 2.08871 2.08874 2.08724 2.08559 2.08946 2.08267 2.08981 2.09046 2.13955 2.06743 2.07618 1.96759 1.92975 1.88756 1.91991 1.86553 1.89059 1.97313 1.89182 1.89542 1.90703 1.91802 1.87578 2.00926 1.89878 1.87684 1.90566 1.90869 1.85869 2.12810 2.14765 2.00697 1.94458 1.93797 1.93349 1.88027 1.88787 1.87714 1.94597 1.94294 1.92471 1.87609 1.87881 1.89299 1.86962 1.94443 1.94630 1.90090 1.90077 1.90075 0.01882 -3.09125 -3.11557 0.05754 -0.01806 -2.09531 2.06010 3.11629 1.03905 -1.08873 -2.92524 1.24103 -0.79182 1.20077 -0.91615 -2.94899 -0.86651 -2.98343 1.26691 -1.01798 3.12043 1.11394 1.14464 -1.00013 -3.00663 -3.08960 1.04881 -0.95769 0.70391 -2.46960 -1.48054 1.62914 2.76935 -0.40416 1.02948 3.12544 -1.07309 3.13778 -1.04944 1.03522 -1.09125 1.00472 3.08937 1.11581 -0.97918 -3.08120 -3.02629 1.16191 -0.94011 -0.99888 -3.09386 1.08730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000022 0.005542 0.001410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.164162e-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 R23 1 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 6 6 9 21 4 5 6 10 7 11 12 8 13 14 15 16 17 18 19 20 22 23 24 1.2708 1.3896 1.4673 1.0208 1.5483 1.5647 1.541 1.1126 1.5434 1.1051 1.1085 1.5446 1.1091 1.1089 1.1073 1.1053 1.1053 1.1045 1.1036 1.1057 1.1021 1.1059 1.1062 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 9 4 4 4 5 5 6 3 3 3 7 7 11 3 3 3 8 8 13 1 1 2 4 4 4 15 15 16 5 5 5 18 18 19 2 2 2 22 22 23 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 21 21 5 6 10 6 10 10 7 11 12 11 12 12 8 13 14 13 14 14 2 3 3 15 16 17 16 17 17 18 19 20 19 20 20 22 23 24 23 24 24 122.5801 118.4867 118.9319 112.7356 110.5777 108.135 109.9971 106.8664 108.3509 113.0527 108.398 108.5971 109.2694 109.8938 107.4669 115.1335 108.7807 107.5401 109.1883 109.3602 106.4857 121.9233 123.0394 115.0115 111.4233 111.0354 110.7827 107.727 108.1694 107.5464 111.4999 111.324 110.2793 107.4844 107.6463 108.4625 107.1277 111.4094 111.5151 108.9054 108.9026 108.9081 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 9 9 21 21 6 6 6 21 21 21 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 5 5 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 1 3 1 3 22 23 24 22 23 24 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 1 2 1 2 1 2 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 1.0925 -177.109 -178.4915 3.307 -0.9716 -119.9842 118.0979 178.6106 59.5981 -62.3199 -167.5705 71.1295 -45.3366 68.8308 -52.4692 -168.9353 -49.648 -170.948 72.5858 -58.3242 178.7879 63.8377 65.5956 -57.2924 -172.2425 -176.9897 60.1224 -54.8278 40.4394 -141.3815 -84.7252 93.4539 158.7867 -23.0342 58.935 179.0228 -61.5422 179.7414 -60.1708 59.2642 -62.5706 57.5172 176.9522 64.0065 -56.0209 -176.4627 -173.3232 66.6493 -53.7925 -57.1709 -177.1984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 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0.10234 0.53118 -0.78950 0.24422 1.63472 0.40049 0.15494 0.09147 -0.75909 -0.60873 -0.11397 -0.27029 -0.07950 0.23198 -0.26850 -0.18700 -0.15994 -0.06854 -0.01122 -0.17273 -0.02416 0.00909 -0.00062 -0.00051 0.01271 0.02919 -0.00146 1 O 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 H 1S 2S 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 23 H 1S 2S 24 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 1 O 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 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S 1.13241 0.85927 0.96792 0.83331 1.30787 1.04501 1.06799 0.45207 0.37920 0.20250 1.15919 0.83117 0.82516 0.70761 0.94859 1.17779 0.97638 0.10608 0.50827 0.15914 1.17431 0.81406 0.72505 0.58778 0.86161 0.88189 0.88792 0.07424 0.02493 0.10450 1.17427 0.81427 0.72348 0.62890 0.88465 0.85993 0.92150 0.15696 0.04948 0.19859 1.17430 0.81422 0.72477 0.62691 0.91060 0.85712 0.88959 0.19259 0.08690 0.13331 1.17454 0.81399 0.79025 0.25407 0.89559 0.73157 0.86499 0.04809 0.15531 0.03480 1.17421 0.81432 0.72462 0.68612 0.92506 0.87830 0.91922 0.23983 0.13819 0.22173 1.17419 0.81437 0.72342 0.68676 0.93281 0.91250 0.88401 0.24326 0.20097 0.14658 1.17424 0.81445 0.73016 0.69493 0.79437 0.94461 0.95000 0.09817 0.20009 0.21928 0.51410 0.29548 0.50903 0.24317 0.51510 0.28357 0.51512 0.28224 0.51454 0.27533 0.51587 0.27938 0.51454 0.26477 0.51412 0.25237 0.51653 0.26198 0.50680 0.22320 0.51566 0.27684 0.50203 0.20181 0.49988 0.22487 0.51336 0.26252 0.51343 0.26277 0.7416 0.4133 -3.3286 3.4352 -50.6651 -57.5664 -58.3873 0.5804 -3.3443 0.4354 4.8745 -2.0268 -2.8477 0.5804 -3.3443 0.4354 25.9563 7.8152 -5.9616 2.8690 6.0779 -1.1274 3.4755 5.5883 2.6563 -0.8621 -990.8500 -687.3866 -239.6112 -26.7005 -0.3988 -28.1287 24.4405 -7.0121 17.2591 -288.7121 -208.8988 -156.1617 9.3541 -0.6463 -9.4721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:7,8,9,4,5,3,6,2,1/E:(1,2)(4,5)/CRV:7.3,9.1/rA:24O1NCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326735 0.000000 2.474864 2.473139 0.000000 2.933054 3.698988 1.548268 0.000000 3.267372 3.326494 1.564678 2.591887 0.000000 1.270819 1.389633 1.540970 2.539460 2.543989 0.000000 3.504408 4.022795 2.578921 1.543443 3.963005 3.142844 0.000000 3.290895 4.180088 2.624315 3.137625 1.544612 3.151003 4.638227 0.000000 2.856158 1.467268 3.865670 4.964174 4.615069 2.505959 5.143735 5.215441 0.000000 3.320470 2.529396 1.112632 2.169668 2.167116 2.166133 2.726752 3.540134 3.989666 0.000000 2.595579 4.043683 2.167580 1.105096 2.908971 2.699037 2.174678 2.885962 5.124481 3.072494 0.000000 3.945461 4.571607 2.172719 1.108542 2.708765 3.482886 2.185291 3.260419 5.919779 2.571176 1.784800 0.000000 3.599645 3.085800 2.189904 3.534235 1.109086 2.748170 4.752894 2.177615 4.261288 2.482032 3.886211 3.737937 0.000000 4.262838 4.201567 2.173415 2.839347 1.108914 3.483365 4.178560 2.179713 5.570265 2.427062 3.338914 2.515735 1.777015 0.000000 4.221202 4.146875 2.846088 2.203786 4.223961 3.569188 1.107258 5.191285 5.336552 2.537249 3.106313 2.562258 4.888006 4.276717 0.000000 4.278809 5.087612 3.537968 2.197401 4.773588 4.126508 1.105292 5.254120 6.145237 3.753851 2.528702 2.523117 5.667567 4.880584 1.786887 0.000000 3.008918 3.597612 2.855805 2.194191 4.355790 2.834873 1.105279 4.951292 4.479867 3.072218 2.519059 3.107235 5.011631 4.804686 1.791901 1.783233 0.000000 3.600437 4.845262 2.935905 2.865915 2.203697 3.630633 4.372179 1.104506 5.918810 3.898160 2.413512 2.814400 3.105777 2.520612 5.039972 4.774118 4.804012 0.000000 2.629736 3.837478 2.872351 3.456981 2.200820 2.819292 4.813337 1.103630 4.623622 3.880347 3.002217 3.880216 2.576571 3.106861 5.476184 5.463300 4.882491 1.780561 0.000000 4.278594 4.972113 3.568657 4.159790 2.189095 4.108348 5.681259 1.105653 5.944679 4.347522 3.947111 4.117044 2.478762 2.536231 6.165507 6.279835 6.039194 1.784038 1.792574 0.000000 3.224645 1.020848 2.577680 3.913398 3.352965 2.080008 4.193398 4.503017 2.155050 2.205635 4.488715 4.625563 2.977137 4.031970 4.056299 5.297037 3.944461 5.200626 4.379170 5.207912 0.000000 2.360701 2.078444 4.067998 4.952392 4.811155 2.542920 5.162966 5.106527 1.102089 4.450975 4.877460 5.976498 4.615387 5.846370 5.568909 6.061179 4.401827 5.714894 4.341683 5.881220 3.002214 0.000000 3.616151 2.135535 4.506665 5.481122 5.455840 3.239851 5.359999 6.178476 1.105896 4.444563 5.734247 6.456097 5.140685 6.331983 5.426829 6.335996 4.595572 6.815693 5.637329 6.955685 2.553345 1.796497 0.000000 3.608272 2.137081 4.473751 5.739179 4.910405 3.230535 6.087500 5.472247 1.106211 4.568760 5.896363 6.616262 4.327508 5.864924 6.239259 7.115978 5.507984 6.316954 4.866504 6.028182 2.570009 1.796722 1.799879 0.000000 1.7752785 1.1769614 0.8814750 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= 119 119 119 119 119 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 17625 LenC2= 3477 LenP2D= 12282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.35D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.902588945075 -404.880246246697 0.022342698378 -405.090285090210 -0.210038843513 -405.025661043926 0.064624046283 -405.157545077122 -0.131884033196 -405.189007652381 -0.031462575259 -405.189255992390 -0.000248340009 -405.189311352458 -0.000055360068 -405.189317481581 -0.000006129123 -405.189417960652 -0.000100479071 -405.189418090185 -0.000000129533 -405.189418088088 0.000000002097 -405.189418126394 -0.000000038306 -405.189418137061 -0.000000010666 -405.189418137097 -0.000000000036 -405.189418137114 -0.000000000017 -405.189418137113 0.000000000001 -405.189418137 17 4.034093501426e+02 -1.914746076188e+03 6.206944563462e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27421881. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.91779988e-01 1.62622630e-01 -1.30957431e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000274336 -0.006990390 0.068481821 0.010918239 -0.001341019 0.013769684 -0.002054024 0.002811315 -0.003486099 -0.005538711 -0.003598291 0.005303016 -0.000188542 -0.006153115 -0.008561080 0.006645312 0.011765610 -0.069184542 -0.001058778 0.005041216 0.004233928 0.002611979 -0.002525695 0.009818662 -0.001265243 -0.000868487 0.002914253 0.002113005 -0.001089068 0.005025457 0.001365704 0.000300725 -0.004074991 -0.000775950 -0.000173193 -0.001832666 0.000530954 -0.000051937 -0.000082212 -0.000327623 0.000878491 -0.000491931 -0.000254503 0.000882600 -0.007852506 -0.003933178 0.003769715 0.002651771 0.005243011 0.000672064 0.001827470 -0.005857516 0.002222244 0.001689453 0.000711647 -0.000372286 -0.000500858 -0.002020503 -0.006933149 -0.001816302 -0.006452170 0.000900627 -0.008596277 -0.004831146 0.000236443 -0.006279360 0.001772138 0.002274397 -0.001344917 0.002371560 -0.001658819 -0.001611773 0.069184542 0.012289679 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -405.195767592715 -405.195860247382 -0.000092654668 -405.195859205665 0.000001041717 -405.195860617438 -0.000001411773 -405.195941476809 -0.000080859371 -405.195941659571 -0.000000182762 -405.195941653746 0.000000005824 -405.195941671061 -0.000000017315 -405.195941674914 -0.000000003852 -405.195941674938 -0.000000000024 -405.195941674945 -0.000000000007 -405.195941675 11 4.030668333822e+02 -1.904359528282e+03 6.157143439511e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27420950. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.722455 -14.024321 -9.989568 -9.923954 -9.908492 -9.896901 -9.885465 -9.875535 -9.872057 -0.934898 -0.835268 -0.732074 -0.669676 -0.649772 -0.604304 -0.543678 -0.535728 -0.509314 -0.442912 -0.424456 -0.404749 -0.389266 -0.383908 -0.372202 -0.358247 -0.343277 -0.328300 -0.320104 -0.318868 -0.309161 -0.294443 -0.285301 -0.276809 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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 23 H 1S 2S 24 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 1 O 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 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S 1.13251 0.85920 0.97072 0.85816 1.30918 1.03976 1.03149 0.46781 0.39484 0.21983 1.15918 0.83118 0.82487 0.70439 0.95317 1.17820 0.97285 0.08911 0.50661 0.16338 1.17434 0.81406 0.72456 0.59956 0.85695 0.87371 0.88759 0.08014 0.03072 0.09510 1.17429 0.81427 0.72364 0.63340 0.87649 0.85464 0.92643 0.15145 0.05625 0.19393 1.17433 0.81422 0.72490 0.63429 0.91064 0.84617 0.88381 0.18140 0.08305 0.13998 1.17460 0.81403 0.78937 0.27042 0.88714 0.71901 0.85504 0.05652 0.16959 0.02740 1.17425 0.81435 0.72338 0.69569 0.92193 0.86789 0.91325 0.24133 0.13834 0.21876 1.17423 0.81439 0.72350 0.69150 0.92708 0.90342 0.87840 0.24636 0.19455 0.14435 1.17423 0.81445 0.73121 0.69547 0.79149 0.94399 0.95656 0.09139 0.20021 0.21291 0.51642 0.29883 0.51064 0.24429 0.51427 0.29144 0.51477 0.28586 0.51392 0.28090 0.51119 0.29182 0.51104 0.27251 0.51031 0.25283 0.51237 0.26425 0.50835 0.23839 0.51119 0.28544 0.49765 0.20259 0.50251 0.22078 0.51138 0.26501 0.51133 0.26497 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C H H H H H H H H H H H H H H H -0.283496 -0.382956 -0.136735 -0.404781 -0.392807 0.236884 -0.709164 -0.697775 -0.611911 0.184747 0.245067 0.194293 0.199367 0.205172 0.196995 0.216452 0.236863 0.223378 0.253262 0.203372 0.299755 0.276706 0.223612 0.223699 0.00000 3.23171499e-01 -8.41226940e-02 -1.44877619e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8214 -0.2138 -3.6824 3.7790 -50.1941 -57.5534 -59.0325 0.0799 -3.6635 -0.0825 5.3993 -1.9601 -3.4392 0.0799 -3.6635 -0.0825 26.7989 2.3883 -9.1001 2.1999 3.0740 -2.2410 2.9002 1.9770 2.1833 -1.2188 -998.8768 -708.0386 -247.7430 -12.5578 -0.9328 -11.8591 16.8705 -6.0204 8.3656 -291.7440 -212.9038 -160.3422 6.8921 0.0565 -5.7707 0 -405.1959417 8.381E-9 3.834E-5 4.0142135,-1.4572851,-2.5569284,0.0593876,-2.7236997,-0.0613543 C01 [X(C7H15N1O1)] 0.3231715 -0.0841227 -1.4487762 @ 0.000006473 -0.000008687 0.000065853 0.000163563 0.000006956 0.000012812 -0.000129367 -0.000063461 -0.000139555 -0.000006179 -0.000015627 0.000036086 0.000020458 -0.000009422 -0.000042369 0.000041456 0.000052282 0.000014548 -0.000031068 0.000012483 0.000052230 0.000002160 0.000024897 0.000034737 -0.000029592 0.000019877 0.000009840 0.000044265 0.000013028 0.000049913 0.000003074 -0.000012304 -0.000003607 -0.000002404 0.000001421 -0.000017916 0.000000340 0.000002413 0.000004731 0.000000444 0.000020855 -0.000005334 0.000001114 0.000001259 -0.000020010 -0.000003601 -0.000008313 0.000018521 0.000025822 0.000000233 0.000008189 -0.000014240 -0.000000001 -0.000019007 0.000016605 -0.000009792 -0.000024952 -0.000005447 -0.000028608 -0.000027164 -0.000086297 0.000007921 -0.000009907 -0.000019460 -0.000000522 0.000011455 -0.000002185 -0.000008763 -0.000005358 0.000004064 0.000001876 -0.000003736 114.081 AuxInfo=1/0/N:7,8,9,4,5,3,6,2,1/E:(1,2)(4,5)/CRV:7.3,9.1/rA:24O1NCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000226198 EM64L-G09RevD.01 8-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:7,8,9,4,5,3,6,2,1/E:(1,2)(4,5)/CRV:7.3,9.1/rA:24O1NCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29866.inp" -scrdir="/scratch/" chk=000226198-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 000226198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000245 0.000075 0.043297 0.013317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.534692e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 480.3824352264 120 276 120 36 36 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:7,8,9,4,5,3,6,2,1/E:(1,2)(4,5)/CRV:7.3,9.1/rA:24O1NCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326735 0.000000 2.474863 2.473139 0.000000 2.933054 3.698989 1.548269 0.000000 3.267371 3.326495 1.564678 2.591886 0.000000 1.270819 1.389633 1.540969 2.539460 2.543989 0.000000 3.504408 4.022795 2.578921 1.543444 3.963005 3.142844 0.000000 3.290894 4.180089 2.624315 3.137624 1.544612 3.151003 4.638227 0.000000 2.856158 1.467267 3.865670 4.964174 4.615069 2.505959 5.143734 5.215441 0.000000 3.320470 2.529396 1.112633 2.169669 2.167115 2.166133 2.726753 3.540134 3.989666 0.000000 2.595578 4.043683 2.167579 1.105096 2.908971 2.699037 2.174678 2.885962 5.124481 3.072493 0.000000 3.945461 4.571607 2.172719 1.108541 2.708765 3.482886 2.185290 3.260418 5.919778 2.571176 1.784799 0.000000 3.599645 3.085801 2.189905 3.534235 1.109086 2.748170 4.752895 2.177614 4.261289 2.482032 3.886210 3.737936 0.000000 4.262838 4.201567 2.173415 2.839346 1.108914 3.483365 4.178559 2.179713 5.570265 2.427061 3.338913 2.515734 1.777015 0.000000 4.221202 4.146875 2.846088 2.203787 4.223960 3.569188 1.107258 5.191284 5.336552 2.537249 3.106313 2.562258 4.888006 4.276716 0.000000 4.278809 5.087612 3.537968 2.197402 4.773588 4.126508 1.105292 5.254119 6.145237 3.753851 2.528701 2.523116 5.667567 4.880584 1.786888 0.000000 3.008918 3.597612 2.855805 2.194192 4.355789 2.834873 1.105279 4.951291 4.479867 3.072217 2.519059 3.107234 5.011631 4.804685 1.791901 1.783233 0.000000 3.600436 4.845263 2.935905 2.865915 2.203697 3.630633 4.372179 1.104506 5.918810 3.898160 2.413511 2.814400 3.105776 2.520612 5.039972 4.774117 4.804011 0.000000 2.629736 3.837479 2.872351 3.456981 2.200821 2.819293 4.813337 1.103630 4.623623 3.880348 3.002217 3.880216 2.576571 3.106862 5.476185 5.463301 4.882491 1.780562 0.000000 4.278594 4.972113 3.568657 4.159789 2.189095 4.108348 5.681258 1.105653 5.944679 4.347522 3.947110 4.117044 2.478762 2.536231 6.165507 6.279834 6.039193 1.784037 1.792574 0.000000 3.224645 1.020848 2.577680 3.913398 3.352965 2.080008 4.193398 4.503016 2.155050 2.205635 4.488715 4.625562 2.977138 4.031970 4.056299 5.297037 3.944461 5.200626 4.379170 5.207912 0.000000 2.360701 2.078444 4.067997 4.952393 4.811154 2.542920 5.162966 5.106527 1.102088 4.450975 4.877460 5.976498 4.615386 5.846370 5.568909 6.061179 4.401827 5.714894 4.341683 5.881220 3.002214 0.000000 3.616151 2.135534 4.506664 5.481122 5.455840 3.239851 5.359999 6.178476 1.105895 4.444563 5.734247 6.456096 5.140686 6.331982 5.426829 6.335996 4.595572 6.815693 5.637329 6.955684 2.553345 1.796497 0.000000 3.608272 2.137081 4.473751 5.739179 4.910404 3.230535 6.087500 5.472246 1.106211 4.568759 5.896363 6.616262 4.327508 5.864923 6.239258 7.115978 5.507983 6.316954 4.866504 6.028182 2.570009 1.796722 1.799879 0.000000 C7H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:7,8,9,4,5,3,6,2,1/E:(1,2)(4,5)/CRV:7.3,9.1/rA:24O1NCCCC3CCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s2;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s2;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7752789 1.1769614 0.8814751 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= 17625 LenC2= 3477 LenP2D= 12282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.35D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -404.911485478020 -404.832497476191 0.078988001829 -405.079003655065 -0.246506178874 -405.046813063812 0.032190591253 -405.160147342141 -0.113334278329 -405.194913361343 -0.034766019202 -405.195833321909 -0.000919960566 -405.195888131118 -0.000054809209 -405.195889170914 -0.000001039796 -405.195941735410 -0.000052564496 -405.195941761133 -0.000000025723 -405.195941742220 0.000000018912 -405.195942135355 -0.000000393134 -405.195942144440 -0.000000009085 -405.195942144633 -0.000000000193 -405.195942144662 -0.000000000029 -405.195942144667 -0.000000000006 -405.195942145 17 4.030668860361e+02 -1.904359803395e+03 6.157145399880e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27421154. IVT= 63442 IEndB= 63442 NGot= 402653184 MDV= 376232313 LenX= 376232313 LenY= 376217472 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= 7260 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27423021. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.03D-15 1.33D-09 XBig12= 9.91D+01 4.89D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.03D-15 1.33D-09 XBig12= 3.39D+01 1.10D+00. 72 vectors produced by pass 2 Test12= 4.03D-15 1.33D-09 XBig12= 7.31D-02 2.85D-02. 72 vectors produced by pass 3 Test12= 4.03D-15 1.33D-09 XBig12= 2.82D-05 6.10D-04. 28 vectors produced by pass 4 Test12= 4.03D-15 1.33D-09 XBig12= 8.94D-10 3.05D-06. 3 vectors produced by pass 5 Test12= 4.03D-15 1.33D-09 XBig12= 1.54D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 319 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.214 0.464 81.275 -4.129 0.207 78.742 141.823 0.187 112.595 -12.958 0.195 155.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT617.100S Fri Dec 8 21:13:27 2017 -18.72244 -14.02431 -9.98956 -9.92395 -9.90850 -9.89691 -9.88546 -9.87553 -9.87206 -0.93489 -0.83526 -0.73208 -0.66968 -0.64977 -0.60430 -0.54368 -0.53572 -0.50931 -0.44291 -0.42446 -0.40474 -0.38927 -0.38391 -0.37220 -0.35825 -0.34327 -0.32829 -0.32010 -0.31886 -0.30916 -0.29444 -0.28530 -0.27681 -0.26922 -0.21023 -0.19253 -0.01504 0.05149 0.09499 0.09994 0.10387 0.10935 0.12208 0.13914 0.14400 0.15364 0.15740 0.16082 0.16885 0.17573 0.17868 0.18135 0.18624 0.19471 0.20624 0.21162 0.22435 0.23733 0.24017 0.24757 0.26359 0.27855 0.28735 0.29085 0.30583 0.31440 0.33752 0.35256 0.36652 0.39093 0.41445 0.41919 0.42751 0.44476 0.45606 0.50029 0.50517 0.51946 0.53928 0.54700 0.57876 0.60096 0.63193 0.69835 0.76618 0.80461 0.84038 0.85239 0.87960 0.90157 0.91897 0.97632 0.99910 1.01373 1.04090 1.04964 1.07517 1.07717 1.08591 1.10724 1.11139 1.12099 1.14227 1.16248 1.17157 1.22905 1.29920 1.31733 1.37390 1.46793 1.75298 22.42983 22.54683 22.55995 22.59473 22.65157 22.66958 22.67792 31.47919 41.58791 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C H H H H H H H H H H H H H H H -0.283574 -0.383027 -0.137223 -0.404581 -0.392642 0.237174 -0.709207 -0.697747 -0.611855 0.184813 0.245045 0.194288 0.199352 0.205161 0.196999 0.216453 0.236863 0.223371 0.253257 0.203364 0.299748 0.276694 0.223606 0.223667 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.283574 -0.083278 0.047590 0.034752 0.011871 0.237174 -0.058891 -0.017756 0.112112 0.00000 3.41042714e-01 -3.68976358e-02 -1.44664915e+00 9.72138962e+01 4.63677951e-01 8.12751379e+01 -4.12930934e+00 2.06626949e-01 7.87418642e+01 -11.8643 -0.0010 -0.0007 -0.0006 8.9584 23.1008 30.3566 86.2254 96.7380 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0015 86.1656 96.6884 110.0628 132.4747 180.6002 192.9287 214.7016 250.2016 282.0294 303.2190 337.5577 428.3226 500.2867 573.2768 637.2207 719.1742 778.4812 789.9347 834.7471 880.7791 917.6394 1018.1189 1026.9455 1044.1828 1060.6212 1093.0518 1116.5807 1122.3506 1135.1632 1166.4051 1209.3816 1246.4994 1260.1813 1271.8436 1327.8340 1349.1195 1362.9429 1388.7890 1401.5029 1414.8845 1452.7833 1458.3476 1466.6383 1477.4129 1478.6375 1483.7599 1487.2017 1491.1147 1510.5084 1615.5629 2940.0033 2970.2384 2972.3456 2975.5531 2985.5587 2988.8043 3018.0442 3047.4263 3054.1942 3071.2853 3077.2992 3079.1233 3093.8059 3105.7673 3556.7169 4.1467 2.2227 2.1201 1.1285 2.2936 2.6022 1.4577 1.7001 1.6259 2.0185 2.4600 3.7647 3.1745 3.1410 1.1360 2.7597 3.4196 1.3420 1.6103 2.2683 2.0461 2.0273 1.3277 3.4612 1.4640 2.7118 1.9175 1.7172 1.4709 1.7048 2.3136 1.9653 1.3909 1.2504 1.1757 1.4055 1.4238 1.4802 1.2160 1.2100 1.1807 1.3275 1.0756 1.0836 1.0468 1.0476 1.0481 1.0464 1.0539 1.4061 5.9059 1.0797 1.0595 1.0386 1.0348 1.0627 1.0377 1.1016 1.0974 1.1024 1.0990 1.0992 1.1005 1.1001 1.0980 1.0774 0.0021 0.0097 0.0117 0.0081 0.0237 0.0500 0.0320 0.0462 0.0600 0.0946 0.1333 0.2527 0.3431 0.4632 0.2200 0.6602 1.0421 0.4792 0.5920 0.9312 0.9352 1.0058 0.8108 2.1506 0.9405 1.7973 1.3498 1.2614 1.0917 1.2943 1.8545 1.6936 1.2733 1.1699 1.1205 1.4601 1.5269 1.6200 1.3819 1.4003 1.3927 1.6508 1.3478 1.3733 1.3463 1.3495 1.3595 1.3636 1.3806 1.8903 9.0820 5.4985 5.5075 5.4064 5.3982 5.5811 5.4614 5.9121 6.0044 6.0586 6.1079 6.1331 6.1475 6.2041 6.2400 8.0305 6.9334 0.9481 0.6527 0.4313 0.4285 1.9965 1.4027 4.8116 1.4350 1.8924 4.7897 12.5418 5.7034 0.5400 107.0300 2.0505 4.1500 2.7147 12.0642 1.9370 9.2921 6.6084 4.2366 5.9736 6.7092 8.6702 1.6647 0.6366 0.6894 56.4568 2.7740 68.5846 12.1294 11.3825 0.8592 0.8698 1.0696 3.7801 10.9101 33.6868 28.1281 71.9544 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