Gaussian 09 GINC-KIMIK2101 CBGUSER 000153781 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.12339999999995 0 1 AuxInfo=1/0/N:10,7,8,9,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:7.1,8.1/rA:23SOO1O1NCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s9;s6;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15158.inp" -scrdir="/scratch/" chk=000153781.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 (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 1 2 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 9 6 12 7 8 11 13 14 15 16 17 18 10 19 20 21 22 23 1.6366 1.4521 1.452 1.7219 1.4198 1.4763 1.0282 1.5261 1.5254 1.0949 1.0951 1.0956 1.0943 1.0955 1.0949 1.0957 1.5137 1.0949 1.0949 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 5 5 5 7 7 8 6 6 6 13 13 14 6 6 6 16 16 17 2 2 2 10 10 19 9 9 9 21 21 22 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 9 6 12 12 7 8 11 8 11 11 13 14 15 14 15 15 16 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 108.4 107.3595 104.3834 119.605 107.7434 108.3349 119.7657 117.4057 117.0383 114.862 110.2829 109.4449 110.3322 111.053 108.828 106.842 110.8307 111.2759 111.1854 108.1224 107.6723 107.5971 110.684 110.9961 111.2622 108.0733 107.5071 108.1788 109.005 109.4498 109.4522 110.0452 110.0055 108.8691 110.9476 110.6019 110.6065 108.849 108.8403 106.8824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 3 3 4 4 1 1 1 1 1 1 12 12 12 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 2 2 2 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 2 2 2 5 5 5 5 5 5 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 6 12 6 12 6 12 10 19 20 7 8 11 7 8 11 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 21 22 23 21 22 23 21 22 23 65.3596 -65.1421 179.9972 77.6807 -65.0986 -167.2195 50.0011 -36.4914 -179.2707 179.9999 -59.5964 59.6431 -89.1362 148.4101 31.1202 54.4363 -68.0175 174.6926 -177.8512 -57.5 62.4256 -56.3477 64.0035 -176.0709 60.9915 -178.6572 -58.7317 -58.7035 -178.7093 60.7654 179.3037 59.2979 -61.2275 60.7597 -59.2461 -179.7715 -179.9523 -59.0565 59.1598 60.011 -179.0932 -60.8769 -59.9366 60.9592 179.1754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19949 LenC2= 3898 LenP2D= 12889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.24D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00362 0.00432 0.00584 0.00604 0.01100 0.01404 0.01787 0.03944 0.05175 0.05565 0.05596 0.05653 0.05684 0.05736 0.05744 0.05793 0.05870 0.06481 0.09648 0.11091 0.11881 0.12146 0.12826 0.13437 0.15782 0.15970 0.15999 0.16000 0.16007 0.16015 0.16067 0.16120 0.16192 0.16339 0.17688 0.18038 0.19887 0.20573 0.22301 0.23651 0.25549 0.30198 0.30835 0.31091 0.32061 0.34137 0.34170 0.34193 0.34216 0.34236 0.34242 0.34247 0.34255 0.34287 0.34376 0.34539 0.35790 0.36436 0.38991 0.43142 0.53923 0.94878 RFO step: Lambda=-2.66219885D-08. 1 2 3 0.00220341 0.00000213 0.00000000 0.00000127 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 3.57323 3.04686 3.04723 3.37222 2.81285 2.82126 1.95066 2.92085 2.91980 2.08960 2.08808 2.09137 2.08512 2.08281 2.08798 2.09051 2.89464 2.09082 2.09178 2.08989 2.08461 2.08457 1.87668 1.90029 1.75223 2.11784 1.90089 1.88112 1.97261 2.07138 1.91041 2.04116 1.97916 1.85519 1.84151 1.96601 1.91338 1.90296 1.92041 1.93452 1.93508 1.88350 1.89727 1.89178 1.93238 1.91277 1.93982 1.90183 1.89427 1.88165 1.83753 1.90972 1.91182 1.94659 1.94336 1.91321 1.90893 1.93507 1.93504 1.89338 1.89355 1.89691 1.00596 -1.31874 2.99210 1.33857 -1.06703 -2.97701 0.90058 -0.64843 -3.05403 -3.11612 -1.02202 1.07569 -1.42158 2.69214 0.67275 0.93038 -1.23908 3.02471 3.08113 -1.12015 0.98170 -1.09404 0.98787 3.08972 1.02818 3.11009 -1.07125 -0.98474 -3.08316 1.12199 3.12086 1.02244 -1.05560 0.99273 -1.10568 3.09946 3.14149 -1.05453 1.05414 1.07195 -3.12407 -1.01540 -1.07134 1.01583 3.12449 -0.00004 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 -0.00003 0.00003 0.00003 0.00004 0.00030 0.00002 -0.00003 -0.00007 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00014 0.00002 0.00019 0.00011 0.00005 -0.00020 0.00006 0.00003 0.00012 -0.00015 0.00014 -0.00026 -0.00010 0.00006 0.00002 0.00013 -0.00008 0.00001 0.00005 0.00005 -0.00005 0.00002 0.00004 0.00002 0.00000 0.00001 0.00005 -0.00012 0.00002 0.00000 -0.00004 0.00004 0.00005 -0.00006 -0.00008 0.00003 0.00002 -0.00002 -0.00001 0.00006 -0.00079 -0.00084 -0.00070 0.00061 0.00067 0.00055 0.00061 0.00058 0.00063 0.00058 0.00064 0.00054 0.00129 0.00131 0.00133 0.00135 0.00137 0.00139 -0.00046 -0.00044 -0.00038 -0.00066 -0.00064 -0.00058 -0.00044 -0.00042 -0.00036 -0.00029 -0.00034 -0.00020 -0.00031 -0.00036 -0.00023 -0.00047 -0.00052 -0.00038 0.00010 0.00004 0.00014 0.00007 0.00001 0.00012 0.00008 0.00003 0.00013 -0.00003 0.00000 0.00004 -0.00007 0.00006 -0.00011 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00007 0.00000 -0.00006 -0.00003 0.00003 0.00002 -0.00005 0.00000 0.00001 0.00002 -0.00009 0.00002 -0.00003 0.00005 0.00005 -0.00006 0.00007 0.00003 0.00005 0.00000 -0.00009 0.00001 -0.00003 0.00007 -0.00002 0.00000 -0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00005 0.00008 -0.00005 -0.00004 0.00001 0.00002 -0.00002 -0.00039 -0.00036 -0.00042 -0.00021 -0.00018 -0.00022 -0.00019 -0.00030 -0.00027 0.00051 0.00047 0.00055 0.00071 0.00081 0.00079 0.00067 0.00077 0.00075 0.00019 0.00026 0.00021 0.00005 0.00013 0.00008 0.00012 0.00019 0.00015 0.00007 0.00011 0.00013 0.00013 0.00017 0.00019 0.00006 0.00010 0.00012 0.00017 0.00020 0.00012 0.00019 0.00022 0.00014 0.00014 0.00018 0.00009 -0.00053 -0.00003 0.00007 -0.00004 0.00010 0.00019 0.00001 -0.00006 -0.00009 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00015 0.00008 0.00020 0.00005 0.00003 -0.00018 0.00009 -0.00002 0.00012 -0.00014 0.00015 -0.00035 -0.00008 0.00002 0.00007 0.00017 -0.00014 0.00009 0.00008 0.00010 -0.00005 -0.00007 0.00006 -0.00002 0.00007 -0.00001 0.00005 -0.00015 -0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00004 -0.00118 -0.00120 -0.00112 0.00039 0.00048 0.00033 0.00042 0.00028 0.00037 0.00109 0.00111 0.00109 0.00200 0.00213 0.00212 0.00202 0.00214 0.00213 -0.00027 -0.00019 -0.00017 -0.00060 -0.00051 -0.00050 -0.00032 -0.00023 -0.00021 -0.00022 -0.00023 -0.00007 -0.00018 -0.00019 -0.00003 -0.00041 -0.00041 -0.00026 0.00027 0.00024 0.00026 0.00026 0.00023 0.00026 0.00023 0.00020 0.00022 3.57269 3.04683 3.04729 3.37218 2.81296 2.82145 1.95068 2.92079 2.91971 2.08959 2.08809 2.09136 2.08511 2.08280 2.08799 2.09057 2.89462 2.09082 2.09178 2.08991 2.08460 2.08456 1.87653 1.90037 1.75242 2.11790 1.90091 1.88094 1.97270 2.07136 1.91053 2.04102 1.97932 1.85484 1.84143 1.96604 1.91345 1.90313 1.92027 1.93461 1.93516 1.88360 1.89722 1.89170 1.93244 1.91275 1.93989 1.90181 1.89432 1.88150 1.83751 1.90972 1.91179 1.94662 1.94338 1.91320 1.90894 1.93505 1.93502 1.89337 1.89356 1.89695 1.00478 -1.31993 2.99099 1.33896 -1.06655 -2.97668 0.90100 -0.64815 -3.05366 -3.11503 -1.02091 1.07678 -1.41958 2.69427 0.67487 0.93240 -1.23694 3.02684 3.08085 -1.12034 0.98153 -1.09464 0.98736 3.08922 1.02787 3.10987 -1.07145 -0.98496 -3.08338 1.12192 3.12068 1.02226 -1.05563 0.99232 -1.10610 3.09920 -3.14143 -1.05429 1.05440 1.07221 -3.12383 -1.01515 -1.07111 1.01603 3.12472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.008124 0.002203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.321607e-08 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 1 2 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 9 6 12 7 8 11 13 14 15 16 17 18 10 19 20 21 22 23 1.8909 1.6123 1.6125 1.7845 1.4885 1.4929 1.0322 1.5456 1.5451 1.1058 1.105 1.1067 1.1034 1.1022 1.1049 1.1063 1.5318 1.1064 1.1069 1.1059 1.1031 1.1031 -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 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 2 2 2 3 3 4 1 1 1 6 5 5 5 7 7 8 6 6 6 13 13 14 6 6 6 16 16 17 2 2 2 10 10 19 9 9 9 21 21 22 1 1 1 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 9 6 12 12 7 8 11 8 11 11 13 14 15 14 15 15 16 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 107.5256 108.8784 100.3951 121.3436 108.9128 107.7804 113.0223 118.6813 109.4584 116.9498 113.3977 106.2946 105.511 112.6442 109.6287 109.0314 110.0316 110.84 110.872 107.9165 108.7057 108.3908 110.7175 109.5935 111.1436 108.9668 108.5339 107.8107 105.2828 109.4188 109.5394 111.5314 111.3463 109.6188 109.3737 110.8716 110.8694 108.4828 108.4925 108.685 -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 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 3 4 5 2 2 3 3 4 4 1 1 1 1 1 1 12 12 12 5 5 5 8 8 8 11 11 11 5 5 5 7 7 7 11 11 11 2 2 2 19 19 19 20 20 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 2 2 2 5 5 5 5 5 5 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 9 9 9 6 12 6 12 6 12 10 19 20 7 8 11 7 8 11 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 21 22 23 21 22 23 21 22 57.6372 -75.558 171.4349 76.6942 -61.1365 -170.57 51.5992 -37.1524 -174.9831 -178.5405 -58.5577 61.6327 -81.4507 154.2482 38.5455 53.3069 -70.9942 173.3031 176.5355 -64.1799 56.247 -62.6838 56.6008 177.0277 58.9106 178.1952 -61.3779 -56.4216 -176.6518 64.2852 178.812 58.5818 -60.4813 56.8792 -63.351 177.5859 -180.0059 -60.4201 60.3975 61.4182 -178.9959 -58.1783 -61.3831 58.2028 -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 0 154.12339999999995 AuxInfo=1/0/N:10,7,8,9,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:7.1,8.1/rA:23SOO1O1NCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s9;s6;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636565 0.000000 1.452144 2.507463 0.000000 1.452012 2.490924 2.510053 0.000000 1.721942 2.653959 2.568636 2.578072 0.000000 2.735790 3.350953 3.905662 2.980305 1.476256 0.000000 3.485414 3.364066 4.720796 3.877409 2.463792 1.526096 0.000000 3.982641 4.805270 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-0.00676 0.32875 0.09054 0.02408 -0.72346 0.38085 0.70359 0.15725 -0.33697 -0.76612 0.42177 0.63544 0.88619 0.07700 -1.38993 -1.64719 -0.10590 -0.06815 0.17398 -0.18105 -0.25145 0.10428 -0.11008 0.14122 -0.01942 -0.14861 -0.10704 -0.08504 0.04702 0.05325 0.08761 -0.04780 -0.10359 0.00693 -0.14145 -0.01810 -0.01319 -0.00508 -0.00575 0.00651 -0.00053 -0.00983 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|23 H 1S|2S 0.74095 1.22754 0.97489 1.00703 1.18657 0.26557 1.79775 1.79838 1.80078 0.20892 0.20844 0.20738 0.71921 0.72698 0.75895 0.46727 0.38465 0.26046 1.13232 0.85936 0.93278 0.94648 1.02374 1.12699 1.30990 0.22545 0.40825 0.48586 1.13257 0.85899 0.96387 1.00719 1.19870 1.05652 1.14434 0.43550 0.32940 0.39619 1.13256 0.85901 0.96221 1.01002 1.21824 1.23631 0.94798 0.45406 0.44733 0.26427 1.15936 0.83095 0.82683 0.82241 0.91805 1.18039 0.95828 0.23549 0.43448 0.21988 1.17433 0.81420 0.73577 0.52115 0.85066 0.83872 0.91111 0.01587 0.00675 0.18231 1.17422 0.81432 0.72789 0.66921 0.93779 0.87236 0.91870 0.22783 0.11697 0.20273 1.17422 0.81429 0.72779 0.67451 0.86198 0.93893 0.92388 0.11269 0.23317 0.20497 1.17433 0.81428 0.74990 0.57773 0.69862 0.95669 0.96723 0.00646 0.10533 0.16156 1.17419 0.81435 0.72813 0.66829 0.91886 0.87757 0.93822 0.19152 0.13169 0.22119 0.51550 0.21241 0.48549 0.18466 0.51357 0.26924 0.51400 0.28573 0.51272 0.23556 0.51196 0.23932 0.51259 0.26959 0.51414 0.28437 0.51824 0.24821 0.51822 0.24868 0.51046 0.26826 0.51215 0.25793 0.51198 0.25532 0.3095 -4.1953 0.9888 4.3213 -56.3435 -77.7321 -71.0628 1.2704 2.2898 0.0784 12.0360 -9.3527 -2.6833 1.2704 2.2898 0.0784 -20.0509 -21.8273 11.2578 4.2995 -10.5438 -6.1723 6.5731 -9.9501 -6.7423 2.3439 -1683.7340 -701.8420 -217.0016 6.9117 -6.1254 14.1745 -7.8254 5.0103 6.7440 -408.5759 -326.8793 -159.5902 1.7358 -0.4785 0.8403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 AuxInfo=1/0/N:10,7,8,9,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:7.1,8.1/rA:23SOO1O1NCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s9;s6;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.890871 0.000000 1.612329 2.830392 0.000000 1.612523 2.854600 2.811517 0.000000 1.784501 2.824448 2.765721 2.746289 0.000000 2.823225 3.483005 4.138335 3.134966 1.492947 0.000000 3.547313 3.345663 4.947663 3.947750 2.539813 1.545649 0.000000 4.071514 4.922920 5.105684 4.385977 2.431178 1.545090 2.572014 0.000000 2.827103 1.488499 3.276985 3.482917 4.186281 4.905202 4.750566 6.367091 0.000000 4.156823 2.400821 4.662642 4.823779 5.201315 5.725468 5.165077 7.179719 1.531780 0.000000 2.823744 3.683901 4.262087 2.530881 2.081961 1.105766 2.181748 2.173537 4.945265 5.883800 0.000000 2.340349 2.959277 2.908116 3.626439 1.032247 2.165939 2.815575 2.808887 4.317080 5.173346 3.003513 0.000000 4.470445 4.282376 5.944089 4.571635 3.482822 2.186324 1.104965 2.845678 5.603352 5.924886 2.513080 3.847128 0.000000 4.055694 3.685252 5.237356 4.779266 2.850423 2.197941 1.106708 2.811017 5.106159 5.356851 3.106097 2.719049 1.788333 0.000000 3.217362 2.555286 4.669723 3.592745 2.789220 2.195852 1.103396 3.528752 3.838378 4.155401 2.540877 3.086872 1.794562 1.792433 0.000000 4.156635 5.373119 4.983284 4.361817 2.650069 2.192481 3.526971 1.102176 6.743356 7.730820 2.499493 3.125164 3.840789 3.830450 4.366743 0.000000 4.920996 5.633668 6.091751 4.994188 3.400742 2.180167 2.806061 1.104913 7.066549 7.785137 2.526105 3.826505 2.630960 3.128156 3.828653 1.796454 0.000000 4.498897 5.164482 5.346595 5.131487 2.723742 2.200950 2.845467 1.106253 6.640058 7.336371 3.102270 2.679254 3.234092 2.634762 3.840680 1.792687 1.786721 0.000000 2.993540 2.129523 2.853190 3.864972 4.439873 5.426604 5.467560 6.788325 1.106413 2.194198 5.527086 4.451833 6.409114 5.725078 4.670212 7.045970 7.602222 6.989206 0.000000 3.023639 2.131441 3.618069 3.136284 4.561781 5.133154 5.077441 6.638368 1.106924 2.192262 4.929681 4.913829 5.804829 5.632450 4.138325 6.947100 7.258310 7.075814 1.808827 0.000000 4.981576 3.375629 5.304787 5.530711 6.191218 6.763615 6.244517 8.234981 2.166410 1.105924 6.848536 6.181220 6.973004 6.460968 5.214915 8.742070 8.844927 8.416045 2.536143 2.533435 0.000000 4.454193 2.651809 5.278059 4.899731 5.322731 5.554601 4.779908 7.028440 2.183408 1.103128 5.657085 5.388682 5.377473 5.046868 3.705813 7.678578 7.492371 7.241329 3.110622 2.534515 1.792616 0.000000 4.436139 2.651577 4.793032 5.393075 5.221852 5.826574 5.190391 7.171233 2.183365 1.103107 6.182201 4.977087 6.020646 5.150485 4.287935 7.769813 7.825201 7.159647 2.536862 3.109415 1.792708 1.792602 0.000000 1.5461965 0.6824301 0.5509931 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19949 LenC2= 3857 LenP2D= 12593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.66D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -875.316428132318 -875.305490542523 0.010937589795 -875.677604033657 -0.372113491134 -874.522682214670 1.154921818988 -875.794710436239 -1.272028221569 -875.891861537711 -0.097151101472 -875.894916268430 -0.003054730719 -875.895924018264 -0.001007749834 -875.896022595918 -0.000098577654 -875.896031062289 -0.000008466371 -875.895947741112 0.000083321177 -875.895947814114 -0.000000073002 -875.895947899612 -0.000000085498 -875.895948005469 -0.000000105858 -875.895948016306 -0.000000010836 -875.895948017800 -0.000000001494 -875.895948017851 -0.000000000051 -875.895948017856 -0.000000000005 -875.895948017865 -0.000000000009 -875.895948018 19 8.742466086055e+02 -3.525295788893e+03 1.044070333503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 2818572288 MDV= 2777587414 LenX= 2777587414 LenY= 2777569017 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21749493e-01 -1.65054633e+00 3.89006741e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.066587031 -0.056159113 0.052592702 -0.011134027 -0.079237326 0.028956123 -0.056272008 0.124874002 0.096399888 0.019406475 0.020306328 -0.166109442 0.017885622 -0.008117208 -0.001380965 0.006972438 -0.009429078 0.002535451 -0.002605549 -0.008543143 -0.003934095 0.003672927 0.008066345 0.002798337 -0.034384626 0.005521536 -0.011916916 0.006832495 -0.006528087 0.004783368 -0.007086832 0.006231178 -0.003772114 -0.005344114 0.004252917 -0.000572840 0.004307397 -0.004402865 -0.002895825 0.002373276 -0.001446435 0.007041777 -0.006419919 -0.000774749 -0.001066619 0.000957143 0.005296625 -0.001086365 0.002371875 -0.004669666 -0.003280102 0.002303001 -0.002187827 0.006706602 -0.004036132 0.007283951 0.003044898 -0.000735259 0.002935413 -0.008371425 -0.005949256 0.001598170 -0.002353343 0.001642710 -0.004544988 -0.004276607 -0.001344667 -0.000325978 0.006157513 0.166109442 0.033386685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -875.964659770929 -875.964717223146 -0.000057452216 -875.964707732269 0.000009490877 -875.964717735642 -0.000010003373 -875.964893010314 -0.000175274672 -875.964892458606 0.000000551709 -875.964893217834 -0.000000759228 -875.964893220360 -0.000000002526 -875.964893291632 -0.000000071272 -875.964893294296 -0.000000002664 -875.964893294368 -0.000000000072 -875.964893294379 -0.000000000011 -875.964893294396 -0.000000000016 -875.964893294 13 8.726458477118e+02 -3.452425020802e+03 1.009160204544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 2818572288 MDV= 2777587414 LenX= 2777587414 LenY= 2777569017 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.326373 -18.800833 -18.786281 -18.785639 -14.052842 -9.962253 -9.956891 -9.903710 -9.901771 -9.896616 -7.915814 -5.935388 -5.934374 -5.933400 -1.008226 -0.916142 -0.903803 -0.858829 -0.721576 -0.690449 -0.634864 -0.619242 -0.558839 -0.556328 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13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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|23 H 1S|2S 0.74110 1.22729 0.97833 1.00491 1.18456 0.46779 1.79547 1.79647 1.79663 0.21003 0.20929 0.20809 0.67168 0.68822 0.70566 0.46882 0.41828 0.28321 1.13272 0.85904 0.96698 0.95955 0.98244 1.01660 1.30017 0.26676 0.41921 0.50892 1.13289 0.85884 0.98493 1.01417 1.16788 0.98321 1.10490 0.46868 0.35940 0.43386 1.13288 0.85885 0.98414 1.01451 1.20907 1.22804 0.82095 0.48893 0.48784 0.28461 1.15958 0.83075 0.84438 0.84592 0.88615 1.14950 0.94598 0.25641 0.42571 0.21229 1.17442 0.81419 0.73823 0.54172 0.82351 0.83340 0.91101 0.01472 0.01804 0.17904 1.17425 0.81436 0.72614 0.68603 0.93653 0.85665 0.91814 0.22530 0.11704 0.20146 1.17426 0.81432 0.72714 0.68673 0.85134 0.93777 0.91575 0.11734 0.22980 0.19787 1.17444 0.81428 0.75045 0.60204 0.67967 0.93388 0.96225 0.00875 0.11011 0.18476 1.17424 0.81437 0.72786 0.67944 0.90717 0.87262 0.93304 0.19228 0.13412 0.22206 0.51112 0.22724 0.48690 0.18522 0.50888 0.27406 0.50908 0.29078 0.50687 0.23396 0.50852 0.24206 0.50791 0.27313 0.50954 0.28629 0.51251 0.25528 0.51353 0.26113 0.50593 0.27662 0.50862 0.25948 0.50849 0.25911 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 S O O O N C C C C C H H H H H H H H H H H H H 1.144176 -0.412391 -0.508739 -0.509822 -0.556665 -0.048287 -0.655894 -0.652306 -0.220629 -0.657188 0.261642 0.327884 0.217068 0.200136 0.259166 0.249416 0.218959 0.204169 0.232211 0.225341 0.217447 0.231900 0.232407 0.00000 3.25443953e-01 -1.57287953e+00 5.78259971e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8272 -3.9979 1.4698 4.3391 -55.4060 -77.8554 -72.0447 1.1512 1.8285 0.6730 13.0293 -9.4201 -3.6093 1.1512 1.8285 0.6730 -19.2718 -27.2268 26.6566 4.8964 -13.7667 -1.3096 4.3652 -10.8851 -0.9385 2.3633 -1772.2190 -763.0322 -258.1768 -3.2334 -5.9192 5.4466 10.4211 7.2561 26.0295 -436.8466 -353.2131 -172.2411 6.2314 0.5778 -3.9079 0 -875.9648933 4.913E-9 1.65E-5 9.6869956,-7.003587,-2.6834086,0.8559,1.3594394,0.5003921 C01 [X(C5H13N1O3S1)] 0.325444 -1.5728795 0.57826 @ -0.000021911 -0.000031135 0.000056959 0.000041288 0.000032964 -0.000023509 0.000010911 -0.000022371 -0.000023873 0.000012501 -0.000006364 -0.000026043 -0.000024557 0.000024813 -0.000014293 0.000011271 -0.000053199 -0.000023167 0.000006704 0.000010947 0.000007859 -0.000028077 0.000019172 0.000006491 -0.000022491 0.000006199 0.000003376 0.000001180 0.000000554 0.000010188 0.000000627 0.000002709 -0.000000944 0.000016600 0.000018647 -0.000001748 -0.000000541 0.000005219 0.000002530 -0.000010289 0.000001407 0.000005673 -0.000000232 -0.000005449 0.000010963 0.000001789 -0.000006467 -0.000006697 0.000001922 -0.000007868 0.000007886 0.000007703 -0.000005491 0.000008197 0.000001479 0.000005226 -0.000006797 -0.000000352 -0.000006854 -0.000001753 -0.000004180 0.000000793 0.000000654 0.000000068 0.000004403 0.000006109 -0.000001411 0.000012143 0.000001940 154.12339999999995 AuxInfo=1/0/N:10,7,8,9,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:7.1,8.1/rA:23SOO1O1NCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s9;s6;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000153781 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C5H13NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.12339999999995 0 1 AuxInfo=1/0/N:10,7,8,9,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:7.1,8.1/rA:23SOO1O1NCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s9;s6;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13192.inp" -scrdir="/scratch/" chk=000153781-Freq.chk nprocshared=8 mem=21GB #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 000153781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 (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| 0.000173 0.000045 0.121890 0.035305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.780333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 694.6540601537 134 304 134 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.12339999999995 AuxInfo=1/0/N:10,7,8,9,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:7.1,8.1/rA:23SOO1O1NCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s9;s6;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.890871 0.000000 1.612328 2.830392 0.000000 1.612524 2.854600 2.811517 0.000000 1.784502 2.824449 2.765722 2.746290 0.000000 2.823225 3.483005 4.138335 3.134966 1.492947 0.000000 3.547314 3.345663 4.947663 3.947750 2.539813 1.545649 0.000000 4.071514 4.922920 5.105684 4.385977 2.431177 1.545090 2.572014 0.000000 2.827103 1.488498 3.276985 3.482917 4.186282 4.905201 4.750566 6.367091 0.000000 4.156823 2.400821 4.662642 4.823778 5.201315 5.725467 5.165077 7.179718 1.531779 0.000000 2.823744 3.683901 4.262087 2.530881 2.081961 1.105765 2.181748 2.173537 4.945264 5.883799 0.000000 2.340348 2.959277 2.908117 3.626439 1.032247 2.165940 2.815575 2.808886 4.317080 5.173345 3.003512 0.000000 4.470445 4.282376 5.944089 4.571635 3.482822 2.186324 1.104964 2.845678 5.603352 5.924886 2.513080 3.847128 0.000000 4.055694 3.685252 5.237356 4.779265 2.850423 2.197941 1.106708 2.811017 5.106158 5.356850 3.106097 2.719048 1.788333 0.000000 3.217362 2.555287 4.669723 3.592745 2.789220 2.195851 1.103396 3.528752 3.838378 4.155401 2.540876 3.086872 1.794563 1.792433 0.000000 4.156636 5.373120 4.983285 4.361818 2.650069 2.192482 3.526971 1.102176 6.743356 7.730820 2.499493 3.125165 3.840788 3.830450 4.366743 0.000000 4.920996 5.633668 6.091751 4.994188 3.400741 2.180167 2.806060 1.104913 7.066548 7.785137 2.526105 3.826505 2.630959 3.128156 3.828652 1.796454 0.000000 4.498898 5.164482 5.346596 5.131487 2.723742 2.200951 2.845467 1.106252 6.640058 7.336370 3.102270 2.679254 3.234091 2.634762 3.840679 1.792687 1.786721 0.000000 2.993539 2.129522 2.853190 3.864972 4.439873 5.426603 5.467560 6.788324 1.106413 2.194198 5.527085 4.451832 6.409113 5.725077 4.670212 7.045970 7.602221 6.989205 0.000000 3.023639 2.131441 3.618069 3.136285 4.561782 5.133154 5.077442 6.638368 1.106924 2.192261 4.929681 4.913829 5.804829 5.632450 4.138325 6.947101 7.258310 7.075814 1.808826 0.000000 4.981577 3.375629 5.304787 5.530711 6.191219 6.763615 6.244518 8.234981 2.166410 1.105924 6.848537 6.181219 6.973005 6.460969 5.214916 8.742070 8.844927 8.416046 2.536144 2.533434 0.000000 4.454193 2.651809 5.278059 4.899731 5.322731 5.554600 4.779908 7.028440 2.183408 1.103128 5.657085 5.388682 5.377474 5.046868 3.705814 7.678579 7.492371 7.241329 3.110622 2.534514 1.792616 0.000000 4.436139 2.651576 4.793032 5.393074 5.221852 5.826574 5.190391 7.171233 2.183364 1.103107 6.182200 4.977086 6.020646 5.150484 4.287935 7.769813 7.825201 7.159647 2.536862 3.109414 1.792708 1.792602 0.000000 C5H13NO3S 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 0 154.12339999999995 AuxInfo=1/0/N:10,7,8,9,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:7.1,8.1/rA:23SOO1O1NCCCCCHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s2;s9;s6;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5461963 0.6824301 0.5509931 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 19949 LenC2= 3857 LenP2D= 12593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.66D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -875.349916698650 -875.531925381214 -0.182008682565 -874.865720648169 0.666204733045 -875.392836233506 -0.527115585337 -875.888902043375 -0.496065809869 -875.862768186583 0.026133856792 -875.854555929197 0.008212257386 -875.958671985089 -0.104116055891 -875.963546726505 -0.004874741417 -875.964693503518 -0.001146777012 -875.964714153168 -0.000020649650 -875.964717537622 -0.000003384454 -875.964870191314 -0.000152653693 -875.964870304643 -0.000000113329 -875.964870092405 0.000000212239 -875.964870366768 -0.000000274363 -875.964870383633 -0.000000016866 -875.964870384913 -0.000000001279 -875.964870384988 -0.000000000075 -875.964870385026 -0.000000000038 -875.964870385037 -0.000000000010 -875.964870385 21 8.726458963856e+02 -3.452425080588e+03 1.009160253664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215219. IVT= 74564 IEndB= 74564 NGot= 2818572288 MDV= 2777587190 LenX= 2777587190 LenY= 2777568793 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147492. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.56D-15 1.39D-09 XBig12= 2.32D+02 6.81D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.56D-15 1.39D-09 XBig12= 2.03D+02 3.72D+00. 69 vectors produced by pass 2 Test12= 5.56D-15 1.39D-09 XBig12= 1.00D+00 1.65D-01. 69 vectors produced by pass 3 Test12= 5.56D-15 1.39D-09 XBig12= 2.70D-04 1.54D-03. 37 vectors produced by pass 4 Test12= 5.56D-15 1.39D-09 XBig12= 2.38D-08 1.90D-05. 5 vectors produced by pass 5 Test12= 5.56D-15 1.39D-09 XBig12= 2.47D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 5.56D-15 1.39D-09 XBig12= 1.81D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 320 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.915 -0.951 96.749 0.902 1.395 84.161 219.314 -3.210 197.943 12.089 7.046 198.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT494.800S Fri Sep 1 08:20:40 2017 -88.32637 -18.80083 -18.78628 -18.78564 -14.05284 -9.96226 -9.95689 -9.90371 -9.90177 -9.89663 -7.91581 -5.93538 -5.93437 -5.93340 -1.00822 -0.91614 -0.90380 -0.85883 -0.72158 -0.69045 -0.63487 -0.61924 -0.55884 -0.55633 -0.50127 -0.46167 -0.44834 -0.42846 -0.40936 -0.40731 -0.38734 -0.37451 -0.36569 -0.35567 -0.35125 -0.33326 -0.33113 -0.31970 -0.31502 -0.27706 -0.26539 -0.26367 -0.25865 -0.24205 -0.23678 -0.12656 -0.05565 -0.02246 0.01437 0.05672 0.07534 0.09160 0.09967 0.10492 0.10747 0.11140 0.13021 0.14752 0.15695 0.16251 0.16389 0.17408 0.18185 0.18368 0.18784 0.18927 0.20833 0.25272 0.26397 0.26713 0.26952 0.27177 0.28803 0.29439 0.31724 0.32690 0.33007 0.33498 0.35981 0.38882 0.41928 0.43881 0.45902 0.48257 0.51102 0.55558 0.60268 0.61619 0.62933 0.65072 0.68757 0.73218 0.74563 0.76761 0.78242 0.80904 0.84716 0.85916 0.87357 0.89034 0.91166 0.94457 0.95858 0.98649 0.99587 1.03637 1.05538 1.06514 1.07792 1.08950 1.09739 1.10650 1.16342 1.22807 1.23840 1.26109 1.33377 1.40699 1.45081 1.68648 5.02326 5.04130 5.11059 7.21014 22.47729 22.48048 22.60564 22.61350 22.62225 31.41091 41.40092 41.40945 41.48065 191.42460 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 S O O O N C C C C C H H H H H H H H H H H H H 1.144333 -0.412427 -0.508744 -0.509855 -0.556724 -0.048327 -0.655963 -0.652234 -0.220641 -0.657200 0.261632 0.327882 0.217095 0.200162 0.259183 0.249401 0.218945 0.204163 0.232207 0.225340 0.217451 0.231905 0.232415 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O N C C C C C 1.144333 -0.412427 -0.508744 -0.509855 -0.228841 0.213306 0.020477 0.020275 0.236906 0.024570 0.00000 2.98358360e-01 1.61538764e+00 -4.64685204e-01 1.34915499e+02 -9.51290030e-01 9.67490976e+01 9.01515209e-01 1.39470625e+00 8.41605541e+01 -17.7682 -4.8978 -0.0030 -0.0021 -0.0020 5.8858 17.2505 47.3780 54.7582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7141 47.2904 54.6837 62.3435 109.6999 138.4194 204.2280 212.7246 225.9369 234.2266 245.9011 258.7565 279.5112 319.1013 365.0205 397.9638 414.2651 442.2037 485.6377 554.0849 744.9924 820.1193 828.7347 832.0115 861.4611 925.8257 934.6754 944.5960 975.1067 1010.8503 1097.0527 1131.3871 1137.4260 1144.8723 1164.7786 1245.5545 1287.7076 1307.3344 1349.2325 1380.9364 1388.6561 1389.1709 1401.5629 1455.6438 1461.7338 1464.7876 1476.3662 1478.7598 1483.4884 1492.0350 2979.8740 2986.0938 2986.5571 2993.9457 3028.8695 3051.9847 3074.4115 3084.4268 3090.6786 3097.0304 3108.9609 3109.4021 3441.8604 2.8898 3.3483 2.0017 4.1759 3.9096 4.8569 1.0394 4.7495 1.9451 1.4945 1.5402 3.3106 3.5376 3.0061 3.3886 4.5096 1.8351 4.0238 6.6609 7.5711 2.5397 1.0828 3.1987 2.7072 8.1040 1.2327 1.7899 1.7269 11.7101 2.8632 2.1804 2.1345 1.4092 2.2053 1.8392 1.1540 1.2241 1.3982 1.2570 1.1942 1.1964 1.2159 1.1888 1.0406 1.0469 1.0495 1.0486 1.0464 1.0516 1.0826 1.0362 1.0393 1.0508 1.0377 1.0849 1.1088 1.0993 1.0981 1.0980 1.1005 1.1003 1.1022 1.0761 0.0003 0.0044 0.0035 0.0096 0.0277 0.0548 0.0255 0.1266 0.0585 0.0483 0.0549 0.1306 0.1628 0.1803 0.2660 0.4208 0.1856 0.4636 0.9256 1.3695 0.8305 0.4291 1.2944 1.1041 3.5434 0.6225 0.9213 0.9079 6.5601 1.7237 1.5461 1.6098 1.0742 1.7031 1.4702 1.0548 1.1959 1.4080 1.3482 1.3418 1.3593 1.3825 1.3759 1.2991 1.3179 1.3268 1.3466 1.3481 1.3635 1.4200 5.4213 5.4599 5.5224 5.4802 5.8641 6.0851 6.1221 6.1552 6.1794 6.2192 6.2658 6.2789 7.5108 0.6828 0.0333 2.6478 1.4871 11.5025 0.2382 0.0411 0.9970 5.8019 2.4180 4.1930 1.4820 5.2835 37.2637 14.8588 8.3930 15.7748 58.7353 74.8236 123.3458 23.9587 5.4172 44.4460 7.0052 137.7051 6.1551 4.7490 9.9324 65.1577 56.8249 68.4832 18.3455 7.6007 67.9826 14.9115 0.0306 4.3734 4.7583 4.9612 17.4151 25.6706 11.9682 3.8000 13.9383 4.2697 4.4855 15.8406 10.7599 13.1280 16.1113 16.5946 54.4475 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