Gaussian 09 GINC-KIMIK2068 CBGUSER 000285183 EM64L-G09RevD.01 27-Mar-2018 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 182.11189999999993 0 1 AuxInfo=1/0/N:13,9,11,10,12,7,5,8,6,14,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25OOO1NC3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s1s5;s6;s4s7;s5;s8s9;s5;s11;s1;s2s3s12;s7;s9;s10;s11;s4;s4;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28632.inp" -scrdir="/scratch/" chk=000285183.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285183 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 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 R24 R25 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 11 11 12 12 13 13 13 6 13 14 25 14 8 19 20 6 9 11 7 8 15 10 10 16 17 12 18 14 21 22 23 24 1.3692 1.4502 1.3858 0.9917 1.2135 1.3924 1.0054 1.0048 1.4253 1.4097 1.4509 1.3956 1.4125 1.0819 1.4196 1.3858 1.0948 1.085 1.3487 1.1047 1.4576 1.0906 1.0935 1.0937 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 8 8 19 6 6 9 1 1 5 6 6 8 4 4 7 5 5 10 8 8 9 5 5 12 11 11 14 1 1 1 22 22 23 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 25 19 20 20 9 11 11 5 7 7 8 15 15 7 10 10 10 16 16 9 17 17 12 18 18 14 21 21 22 23 24 23 24 24 3 12 12 118.8272 112.0596 119.9051 120.0783 115.5477 116.9223 120.1975 122.8801 113.0543 124.2794 122.6656 118.3268 121.3423 120.326 119.8054 119.7347 120.4235 122.1231 118.606 119.2709 119.5353 120.3164 120.1448 125.149 115.2975 119.5535 120.9362 123.6618 115.4019 110.2267 110.2544 101.4806 112.2451 111.0777 111.0565 118.3761 110.3137 131.3102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 6 25 25 19 19 20 20 9 9 11 11 6 6 11 11 6 6 9 9 1 1 5 5 6 6 15 15 4 4 7 7 5 5 16 16 5 5 18 18 11 11 21 21 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 6 6 13 13 13 14 14 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 5 7 22 23 24 3 12 7 10 7 10 1 7 1 7 10 16 10 16 12 18 12 18 8 15 8 15 4 10 4 10 9 17 9 17 8 17 8 17 14 21 14 21 2 3 2 3 179.4021 -0.8874 62.7743 -61.6978 -179.4555 -0.0474 179.9747 -168.7194 13.4657 -13.485 168.7001 -179.9242 0.3599 0.0005 -179.7154 -0.2214 179.8906 179.8561 -0.0319 179.6836 -0.29 -0.3964 179.6301 179.7412 0.5492 -0.5751 -179.7672 -177.1519 0.6477 2.0486 179.8482 177.2762 -2.0437 -0.525 -179.8449 0.3111 179.6321 -179.8017 -0.4806 -179.9679 0.0548 0.0047 -179.9726 -179.9462 0.0797 0.0329 -179.9412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5133 LenP2D= 17384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.15D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00554 0.01032 0.01326 0.01416 0.01726 0.01784 0.01847 0.01865 0.01879 0.01956 0.01982 0.02031 0.02058 0.02093 0.02095 0.02100 0.02100 0.02145 0.02761 0.05973 0.09972 0.10613 0.13912 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16029 0.16096 0.16721 0.21737 0.22309 0.22465 0.23313 0.23912 0.24852 0.25000 0.25033 0.25254 0.25409 0.27683 0.33233 0.33807 0.34284 0.34313 0.34400 0.34838 0.35365 0.35658 0.36420 0.38440 0.39016 0.40848 0.41071 0.43125 0.44818 0.45599 0.46104 0.46796 0.47138 0.47406 0.48965 0.49982 0.51948 0.56131 0.87389 RFO step: Lambda=-3.43648441D-07. 1 2 3 0.00084941 0.00000121 0.00000000 0.00004320 0.00004319 0.00004319 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.64439 2.76564 2.67915 1.88001 2.38248 2.62865 1.91998 1.91986 2.71852 2.69252 2.75063 2.66305 2.69054 2.06827 2.69864 2.64430 2.06944 2.07094 2.59905 2.07323 2.76760 2.06747 2.09253 2.09255 2.07788 2.07005 1.88269 2.10507 2.11555 2.06254 2.03415 2.09424 2.15479 2.01417 2.14455 2.12446 2.09562 2.10807 2.07949 2.10161 2.10187 2.07970 2.14145 2.06997 2.07176 2.09098 2.09082 2.10139 2.21630 2.02914 2.03775 2.10348 2.15422 2.02548 1.94187 1.94193 1.83230 1.91670 1.91466 1.91467 2.10720 1.93577 2.24021 3.14040 -0.00092 1.07384 -1.06954 -3.13946 -0.00047 -3.13983 3.13643 -0.00494 0.00178 -3.13959 -3.14128 0.00004 0.00050 -3.14136 -0.00022 3.14135 3.14117 -0.00044 3.14079 -0.00087 -0.00060 3.14092 -3.14157 0.00032 0.00032 -3.14098 3.14132 -0.00050 -0.00056 3.14081 -3.14149 -0.00006 0.00032 -3.14143 0.00004 -3.14139 -3.14153 0.00022 -3.14144 0.00002 0.00023 -3.14150 3.13906 -0.00008 -0.00240 -3.14155 -0.00003 0.00000 0.00009 0.00007 -0.00010 -0.00001 0.00000 -0.00001 -0.00008 -0.00001 0.00013 0.00009 -0.00005 0.00003 -0.00002 0.00004 -0.00002 0.00002 0.00002 -0.00002 0.00012 -0.00002 0.00003 0.00003 -0.00002 -0.00006 0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00010 0.00009 -0.00004 0.00008 -0.00004 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00006 -0.00002 -0.00005 -0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00006 -0.00006 0.00003 0.00003 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00007 -0.00007 0.00007 -0.00007 -0.00008 0.00001 0.00008 0.00001 -0.00002 0.00016 0.00005 0.00005 -0.00004 0.00005 0.00016 0.00006 0.00005 -0.00001 -0.00002 0.00009 -0.00003 0.00000 0.00009 0.00000 0.00010 -0.00005 0.00001 0.00000 -0.00003 -0.00007 0.00024 -0.00019 -0.00024 -0.00033 -0.00007 -0.00007 0.00013 -0.00010 0.00006 0.00004 0.00002 0.00000 -0.00002 0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00016 -0.00011 -0.00005 0.00008 0.00003 -0.00011 0.00003 0.00005 -0.00017 0.00007 -0.00001 0.00000 0.00001 0.00003 -0.00005 -0.00035 -0.00043 0.00032 0.00016 0.00023 0.00093 -0.00104 0.00314 0.00348 -0.00384 -0.00351 -0.00006 0.00002 -0.00001 0.00008 0.00001 0.00004 -0.00005 -0.00002 -0.00026 -0.00016 -0.00020 -0.00010 -0.00002 0.00017 -0.00010 0.00009 0.00048 0.00015 0.00030 -0.00003 -0.00045 -0.00034 -0.00012 -0.00001 0.00004 -0.00008 0.00001 -0.00011 0.00009 0.00006 -0.00002 -0.00005 0.00110 -0.00107 0.00113 -0.00104 0.00001 0.00006 0.00007 0.00008 -0.00013 -0.00010 -0.00002 -0.00005 -0.00008 -0.00009 0.00019 0.00012 -0.00017 0.00008 -0.00004 -0.00001 -0.00003 0.00003 -0.00008 -0.00005 0.00024 0.00001 0.00006 0.00006 -0.00003 -0.00008 0.00003 -0.00009 -0.00007 0.00015 0.00013 -0.00027 0.00014 0.00003 0.00018 -0.00021 0.00012 -0.00007 -0.00005 -0.00007 0.00005 0.00002 0.00001 0.00002 -0.00003 -0.00007 0.00010 -0.00003 0.00009 0.00003 -0.00011 -0.00015 0.00018 -0.00003 -0.00002 0.00003 -0.00001 -0.00014 0.00010 0.00006 0.00000 -0.00001 0.00001 0.00052 0.00056 -0.00074 -0.00056 -0.00064 0.00002 -0.00002 0.00029 -0.00006 0.00096 0.00061 0.00005 0.00001 0.00007 0.00003 0.00001 0.00004 -0.00001 0.00001 0.00015 0.00025 0.00017 0.00027 -0.00009 -0.00020 -0.00004 -0.00015 -0.00029 0.00006 -0.00018 0.00016 0.00031 0.00034 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 0.00006 0.00006 -0.00003 -0.00003 0.00004 -0.00001 0.00004 -0.00001 -0.00007 0.00007 0.00016 0.00010 -0.00015 0.00007 0.00003 0.00001 -0.00012 -0.00004 0.00035 0.00018 -0.00012 0.00008 -0.00006 0.00008 -0.00006 0.00003 0.00001 -0.00005 0.00033 -0.00004 0.00007 0.00006 -0.00005 -0.00015 0.00027 -0.00002 -0.00004 0.00009 0.00006 -0.00034 0.00027 -0.00008 0.00025 -0.00017 0.00014 -0.00006 -0.00007 -0.00003 0.00005 -0.00002 0.00006 0.00001 -0.00006 -0.00007 0.00008 0.00000 0.00024 -0.00008 -0.00016 -0.00006 0.00021 -0.00015 0.00001 0.00008 -0.00018 -0.00007 0.00010 0.00006 0.00002 0.00002 -0.00003 0.00017 0.00013 -0.00042 -0.00040 -0.00041 0.00096 -0.00107 0.00343 0.00341 -0.00288 -0.00290 -0.00001 0.00003 0.00007 0.00010 0.00003 0.00008 -0.00005 0.00000 -0.00011 0.00009 -0.00003 0.00017 -0.00010 -0.00002 -0.00014 -0.00006 0.00019 0.00021 0.00011 0.00013 -0.00014 0.00000 -0.00016 -0.00001 0.00004 -0.00010 -0.00001 -0.00016 0.00015 0.00012 -0.00005 -0.00008 0.00114 -0.00108 0.00117 -0.00105 2.64432 2.76570 2.67930 1.88011 2.38234 2.62872 1.92000 1.91986 2.71839 2.69248 2.75098 2.66324 2.69042 2.06835 2.69858 2.64438 2.06938 2.07097 2.59906 2.07318 2.76793 2.06743 2.09260 2.09261 2.07782 2.06990 1.88297 2.10505 2.11550 2.06263 2.03422 2.09390 2.15506 2.01410 2.14480 2.12429 2.09576 2.10801 2.07942 2.10158 2.10192 2.07969 2.14151 2.06998 2.07170 2.09091 2.09089 2.10138 2.21654 2.02905 2.03759 2.10342 2.15443 2.02533 1.94188 1.94202 1.83212 1.91663 1.91476 1.91473 2.10722 1.93579 2.24018 3.14057 -0.00079 1.07342 -1.06994 -3.13987 0.00049 -3.14090 3.13986 -0.00153 -0.00111 3.14069 -3.14129 0.00007 0.00057 -3.14126 -0.00020 3.14143 3.14112 -0.00044 3.14068 -0.00078 -0.00062 3.14110 3.14151 0.00029 0.00017 -3.14105 3.14151 -0.00029 -0.00045 3.14094 3.14155 -0.00006 0.00016 -3.14144 0.00008 -3.14149 -3.14154 0.00007 -3.14128 0.00013 0.00018 -3.14159 3.14020 -0.00116 -0.00123 3.14059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000038 0.003195 0.000849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.572988e-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 R24 R25 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 9 10 11 11 12 12 13 13 13 6 13 14 25 14 8 19 20 6 9 11 7 8 15 10 10 16 17 12 18 14 21 22 23 24 1.3994 1.4635 1.4177 0.9949 1.2608 1.391 1.016 1.0159 1.4386 1.4248 1.4556 1.4092 1.4238 1.0945 1.4281 1.3993 1.0951 1.0959 1.3754 1.0971 1.4646 1.0941 1.1073 1.1073 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 14 8 8 19 6 6 9 1 1 5 6 6 8 4 4 7 5 5 10 8 8 9 5 5 12 11 11 14 1 1 1 22 22 23 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 25 19 20 20 9 11 11 5 7 7 8 15 15 7 10 10 10 16 16 9 17 17 12 18 18 14 21 21 22 23 24 23 24 24 3 12 12 118.605 107.8704 120.6118 121.212 118.1751 116.5484 119.9912 123.4604 115.4035 122.8737 121.7228 120.07 120.7837 119.1463 120.4133 120.4285 119.1582 122.6962 118.6005 118.7033 119.8044 119.7949 120.4007 126.9845 116.2609 116.7546 120.5207 123.4279 116.0514 111.2612 111.2646 104.983 109.8186 109.7021 109.7027 120.7337 110.9114 128.3548 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 6 6 6 25 25 19 19 20 20 9 9 11 11 6 6 11 11 6 6 9 9 1 1 5 5 6 6 15 15 4 4 7 7 5 5 16 16 5 5 18 18 11 11 21 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 6 6 13 13 13 14 14 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 5 7 22 23 24 3 12 7 10 7 10 1 7 1 7 10 16 10 16 12 18 12 18 8 15 8 15 4 10 4 10 9 17 9 17 8 17 8 17 14 21 14 21 2 3 2 179.9316 -0.0527 61.5267 -61.2804 -179.8781 -0.0271 -179.8993 179.7042 -0.2829 0.1017 180.1146 -179.9821 0.0024 0.0288 -179.9867 -0.0128 179.986 179.9759 -0.0254 179.9541 -0.0501 -0.0342 179.9616 180.0014 0.0182 0.0181 -179.9651 179.9842 -0.0285 -0.0323 179.955 180.0058 -0.0034 0.0185 -179.9907 0.0024 -179.9884 -179.9964 0.0129 -179.991 0.0009 0.0132 -179.9949 179.8551 -0.0048 -0.1374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 182.11189999999993 AuxInfo=1/0/N:13,9,11,10,12,7,5,8,6,14,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25OOO1NC3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s1s5;s6;s4s7;s5;s8s9;s5;s11;s1;s2s3s12;s7;s9;s10;s11;s4;s4;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.187276 0.000000 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1S|2S|25 H 1S|2S 1.13226 0.85940 0.94173 0.89067 1.18289 0.97246 1.30213 0.37882 0.13930 0.47003 1.13231 0.85945 0.94868 0.87954 1.01654 1.18137 1.26823 0.23039 0.40110 0.52894 1.13243 0.85927 0.97134 0.82731 1.24410 1.12914 1.04368 0.38843 0.26584 0.37714 1.15906 0.83134 0.81760 0.75795 0.95413 0.99098 1.21043 0.18690 0.20276 0.55746 1.17423 0.81391 0.74823 0.41903 0.90810 0.90593 0.83984 -0.11541 -0.26981 0.23149 1.17443 0.81379 0.77778 0.31353 0.94481 0.80279 0.79934 0.01077 -0.07036 0.19399 1.17416 0.81412 0.73451 0.53820 0.91262 0.91351 0.86687 0.20836 0.11768 0.31067 1.17444 0.81401 0.77129 0.31742 0.83557 0.95226 0.77016 -0.07840 -0.24438 0.16935 1.17437 0.81396 0.75417 0.54601 0.93944 0.93656 0.74521 0.10096 0.10084 0.22965 1.17425 0.81412 0.74081 0.53882 0.91849 0.91358 0.83013 0.14835 0.12603 0.27044 1.17442 0.81391 0.76075 0.53108 0.92251 0.97673 0.70493 0.01628 0.14701 0.20568 1.17427 0.81408 0.74698 0.51846 0.89016 0.94913 0.81752 0.05501 0.10385 0.26272 1.17433 0.81427 0.75184 0.68303 0.90936 0.76995 0.97087 0.17409 0.11030 0.17661 1.17457 0.81390 0.80632 0.20482 0.91838 0.81556 0.74629 0.13845 0.08289 0.16624 0.51939 0.23779 0.51807 0.25144 0.51912 0.25209 0.50455 0.19944 0.50175 0.19262 0.50310 0.19609 0.51504 0.24322 0.51690 0.25948 0.51659 0.25827 0.51286 0.23590 0.47552 0.15467 -7.2679 -0.2838 -0.2577 7.2780 -65.1098 -69.6529 -86.3082 6.4915 0.4243 -2.4887 8.5805 4.0374 -12.6179 6.4915 0.4243 -2.4887 -108.6874 -35.4938 -39.2971 -47.4667 41.4330 -24.6060 3.4858 -9.9218 -8.0409 6.6883 -2672.5874 -1018.4443 -124.5572 29.3531 80.5834 -169.4119 33.2237 88.2862 52.0036 -750.6665 -662.3193 -221.5114 -1.8886 26.7518 -34.3301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:13,9,11,10,12,7,5,8,6,14,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25OOO1NC3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s1s5;s6;s4s7;s5;s8s9;s5;s11;s1;s2s3s12;s7;s9;s10;s11;s4;s4;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.299791 0.000000 4.883614 2.329469 0.000000 4.908757 8.960254 8.672917 0.000000 2.398931 4.907268 4.406408 4.270070 0.000000 1.399352 6.158630 5.242092 3.726168 1.438577 0.000000 2.466753 7.389252 6.632749 2.442801 2.487440 1.409228 0.000000 3.755346 7.614713 7.282500 1.391023 2.879051 2.454327 1.423775 0.000000 3.688373 5.272205 5.356438 3.718015 1.424821 2.435544 2.817415 2.446192 0.000000 4.223536 6.653957 6.717374 2.446721 2.478336 2.825796 2.459220 1.428060 1.399301 0.000000 2.766479 3.663292 2.951884 5.725264 1.455569 2.506307 3.807888 4.334260 2.536879 3.823740 0.000000 4.134860 2.374260 2.454783 6.662529 2.533576 3.809144 5.015231 5.293504 3.069893 4.468319 1.375359 0.000000 1.463511 7.714624 6.132697 5.145715 3.749922 2.461921 2.866739 4.290426 4.896999 5.130314 4.228560 5.593436 0.000000 4.951116 1.417743 1.260756 8.074849 3.853080 4.961741 6.272755 6.693193 4.530990 5.927700 2.466257 1.464551 6.339721 0.000000 2.739035 8.329991 7.371477 2.672153 3.480315 2.182335 1.094483 2.177828 3.911853 3.448121 4.687481 5.967145 2.536642 7.143747 0.000000 4.567169 4.662769 5.208590 4.595018 2.173295 3.431286 3.912484 3.432518 1.095101 2.151560 2.763182 2.765648 5.868583 4.192864 5.006894 0.000000 5.319241 7.142524 7.499897 2.688607 3.466346 3.921688 3.453180 2.189891 2.170495 1.095893 4.705887 5.135007 6.203077 6.595444 4.354054 2.479867 0.000000 2.340648 4.011118 2.604905 6.270470 2.176111 2.672971 4.080066 4.903285 3.486293 4.654153 1.097104 2.110399 3.711555 2.628184 4.769981 3.841775 5.619728 0.000000 5.809005 9.309690 9.253810 1.016008 4.865067 4.548894 3.366301 2.099183 4.045332 2.655755 6.307249 7.098579 6.137425 8.547213 3.685312 4.747696 2.463450 6.967042 0.000000 5.048671 9.702126 9.218060 1.015944 4.876161 4.062606 2.662563 2.105171 4.546275 3.374111 6.308168 7.360463 4.990195 8.727556 2.457377 5.493914 3.702258 6.714858 1.743320 0.000000 4.886977 2.474736 3.365360 6.578481 2.864627 4.282253 5.294823 5.278155 2.860872 4.211687 2.178634 1.094059 6.346756 2.179282 6.330239 2.188864 4.668145 3.113350 6.863365 7.383080 0.000000 2.131510 8.277955 6.782706 4.910402 4.126489 2.791363 2.861493 4.216392 5.128155 5.186007 4.759572 6.114493 1.107321 6.932062 2.341502 6.136863 6.213375 4.345334 5.905729 4.654988 6.797689 0.000000 2.131558 8.278691 6.783415 4.907444 4.124783 2.789703 2.858866 4.213486 5.125700 5.183087 4.758860 6.113931 1.107329 6.932191 2.338656 6.134421 6.210305 4.345241 5.901311 4.651624 6.796753 1.812122 0.000000 2.045234 7.823390 5.988665 6.244418 4.442944 3.330609 3.936740 5.356375 5.717368 6.106986 4.601227 5.901658 1.099565 6.411461 3.631019 6.612397 7.194251 3.850804 7.233785 6.078967 6.777607 1.804484 1.804497 0.000000 6.901855 0.994858 2.371289 9.874736 5.741579 6.914835 8.199845 8.514120 6.213920 7.604696 4.409961 3.225279 8.266127 1.966056 9.096912 5.645269 8.123604 4.565222 10.258375 10.585719 3.456598 8.860471 8.861814 8.256448 0.000000 1.1967528 0.3315130 0.2600430 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= 157 157 158 158 158 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5110 LenP2D= 17262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.09D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 157 157 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.965046180546 -667.058008767172 -0.092962586626 -667.140590172618 -0.082581405446 -666.566325407148 0.574264765470 -667.181930119252 -0.615604712104 -667.233661664500 -0.051731545248 -667.236850755802 -0.003189091302 -667.237203363757 -0.000352607956 -667.237236991750 -0.000033627992 -667.237247874855 -0.000010883105 -667.237293700936 -0.000045826081 -667.237293503164 0.000000197772 -667.237293898147 -0.000000394983 -667.237293926612 -0.000000028465 -667.237293946411 -0.000000019799 -667.237293946874 -0.000000000463 -667.237293946943 -0.000000000069 -667.237293946933 0.000000000010 -667.237293947 18 6.647924202847e+02 -3.215302596114e+03 1.055572091570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.85941977e+00 -1.11664751e-01 -1.01392279e-01 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006745966 -0.011439069 0.000818767 0.007121184 0.034246681 -0.003569997 0.020653290 -0.070776302 0.006003995 0.004188678 -0.000921721 -0.003301402 0.001856233 0.003196445 -0.000103477 0.006781322 0.006897329 -0.001593521 0.001745459 0.003634316 -0.000262634 -0.010748785 0.004459778 0.002714178 0.007748902 0.006455920 -0.001443192 -0.004339072 0.000012792 0.000244869 -0.015191511 -0.020160754 0.002582562 0.013786507 0.011169586 -0.001567544 0.014562106 -0.002388702 -0.000246629 -0.016394185 0.043095527 -0.003489800 -0.005719226 -0.005905047 0.000979254 -0.001050490 0.000671011 -0.000035829 -0.003901990 0.006217412 -0.000264819 0.001742283 0.006406586 -0.000737635 -0.002484692 0.011527443 -0.000417264 -0.006733715 -0.010318719 0.001541282 -0.000267123 0.001584488 -0.000188942 -0.006852806 -0.003854201 -0.004665877 -0.006365454 -0.002683102 0.005686595 -0.005567086 -0.006204980 0.000798420 -0.001315796 -0.004922718 0.000518640 0.070776302 0.012300675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.247840177138 -667.247871641386 -0.000031464248 -667.247870627213 0.000001014173 -667.247871940231 -0.000001313019 -667.247871942051 -0.000000001820 -667.247871966226 -0.000000024175 -667.247871966878 -0.000000000652 -667.247871966944 -0.000000000066 -667.247871966941 0.000000000003 -667.247871967 9 6.640783540214e+02 -3.194636767240e+03 1.045680203141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800791 -18.782610 -18.734553 -14.027495 -10.008581 -9.975150 -9.969420 -9.958297 -9.913649 -9.911856 -9.910826 -9.909066 -9.907234 -9.896651 -0.983187 -0.978206 -0.902360 -0.859255 -0.776452 -0.719484 -0.691913 -0.674183 -0.641204 -0.598231 -0.560893 -0.548310 -0.500210 -0.496136 -0.486455 -0.445035 -0.437118 -0.426644 -0.420920 -0.414498 -0.389694 -0.382776 -0.376080 -0.367129 -0.358757 -0.353777 -0.334850 -0.316673 -0.314951 -0.307358 -0.285279 -0.277292 -0.248604 -0.233609 -0.210646 -0.207317 -0.174866 -0.083309 -0.033893 -0.005456 0.034093 0.043750 0.050928 0.063705 0.082594 0.088535 0.094474 0.119621 0.120512 0.139128 0.153278 0.159890 0.161794 0.164808 0.176168 0.183608 0.193222 0.224954 0.226712 0.239801 0.243790 0.259877 0.266688 0.269611 0.286191 0.291377 0.292923 0.299548 0.308249 0.324284 0.338616 0.343046 0.343843 0.354718 0.359835 0.369966 0.382095 0.395563 0.401094 0.403073 0.412818 0.423814 0.427538 0.440012 0.454922 0.459115 0.476352 0.486094 0.505226 0.511100 0.524544 0.556987 0.570100 0.599056 0.617214 0.636933 0.641126 0.668845 0.676154 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H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S 1.13231 0.85938 0.94365 0.90116 1.17213 0.95975 1.30278 0.37475 0.15182 0.47305 1.13239 0.85936 0.95408 0.89559 1.00757 1.15927 1.27019 0.23103 0.40481 0.52955 1.13253 0.85919 0.97491 0.85198 1.25584 1.07750 1.04264 0.42037 0.26417 0.39101 1.15903 0.83140 0.81208 0.75809 0.95255 0.98631 1.21552 0.19082 0.22844 0.55708 1.17426 0.81394 0.74719 0.43767 0.90399 0.89637 0.83669 -0.11732 -0.28960 0.23325 1.17448 0.81382 0.77531 0.35049 0.93439 0.79011 0.79479 0.02263 -0.07262 0.19616 1.17420 0.81413 0.73376 0.55331 0.90548 0.90618 0.86158 0.21181 0.11041 0.31390 1.17445 0.81403 0.77049 0.32202 0.83244 0.94907 0.76748 -0.07968 -0.26769 0.16981 1.17439 0.81398 0.75399 0.55763 0.93201 0.93088 0.74342 0.10133 0.10581 0.23268 1.17428 0.81414 0.74055 0.54982 0.91220 0.90678 0.82597 0.15121 0.11887 0.27214 1.17444 0.81393 0.76125 0.54452 0.91659 0.97497 0.69848 0.01069 0.15352 0.20855 1.17431 0.81412 0.74726 0.52428 0.88199 0.94180 0.81203 0.04527 0.11420 0.26881 1.17435 0.81431 0.74866 0.68820 0.89342 0.77910 0.96245 0.17422 0.11809 0.18078 1.17467 0.81394 0.80514 0.24435 0.89787 0.80443 0.73183 0.13374 0.06992 0.17982 0.51476 0.25227 0.51699 0.25101 0.51454 0.26370 0.50750 0.19545 0.49426 0.19140 0.49504 0.19508 0.51338 0.24753 0.51160 0.26713 0.51160 0.26723 0.51225 0.23508 0.47630 0.15432 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 25 O O O N C C C C C C C C C C H H H H H H H H H H H -0.270773 -0.443828 -0.270141 -0.691318 0.363558 0.220432 -0.584758 0.547584 -0.346133 -0.465947 -0.256916 -0.324063 -0.533565 0.144299 0.232977 0.232001 0.221761 0.297051 0.314333 0.309879 0.239094 0.221269 0.221164 0.252666 0.369373 0.00000 -3.09960649e+00 -4.04308176e-02 1.15352750e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.8784 -0.1028 0.2932 7.8845 -64.1642 -69.7527 -86.6624 5.7300 -2.6249 -1.8766 9.3622 3.7737 -13.1359 5.7300 -2.6249 -1.8766 -123.9525 -38.8911 -37.2413 -54.8042 38.8730 -9.0771 0.5877 -9.8646 -6.6253 4.6267 -2705.5502 -1026.9191 -124.1781 -19.3079 4.6096 -181.1332 34.6255 79.4914 56.3425 -782.6582 -676.0465 -226.8808 14.5284 20.5772 -39.7099 0 -667.247872 8.877E-9 6.07E-5 6.9606023,2.805642,-9.7662443,4.2600864,-1.9515489,-1.395186 C01 [X(C10H11N1O3)] -3.0996065 -0.0404308 0.1153528 @ 0.000087020 0.000031288 0.000014643 0.000014703 0.000058909 0.000068523 -0.000029818 0.000106261 0.000090369 -0.000030637 -0.000007122 0.000068897 -0.000176398 0.000046240 -0.000006602 0.000111888 -0.000090098 -0.000012845 -0.000058317 0.000150660 -0.000020315 0.000003309 -0.000037474 0.000012764 0.000025451 -0.000033321 0.000002797 -0.000045772 -0.000008308 -0.000005607 0.000085258 -0.000070106 0.000025870 -0.000118941 0.000036405 0.000077201 0.000013875 -0.000012959 -0.000008191 0.000064010 -0.000184523 -0.000245416 -0.000020002 -0.000025897 -0.000002188 -0.000019860 -0.000015951 0.000001474 -0.000002875 0.000015140 0.000004072 0.000008449 0.000019316 -0.000006855 0.000013298 -0.000000602 -0.000036411 0.000020046 -0.000006811 -0.000020272 0.000026526 -0.000008915 0.000004415 -0.000029142 0.000003382 -0.000018323 -0.000022333 -0.000007039 0.000016328 0.000010757 0.000035092 -0.000005789 0.000069505 0.000006433 0.000001462 182.11189999999993 AuxInfo=1/0/N:13,9,11,10,12,7,5,8,6,14,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25OOO1NC3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s1s5;s6;s4s7;s5;s8s9;s5;s11;s1;s2s3s12;s7;s9;s10;s11;s4;s4;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000285183 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:13,9,11,10,12,7,5,8,6,14,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25OOO1NC3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s1s5;s6;s4s7;s5;s8s9;s5;s11;s1;s2s3s12;s7;s9;s10;s11;s4;s4;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29124.inp" -scrdir="/scratch/" chk=000285183-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 000285183 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000271 0.000077 0.006500 0.002004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.113058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 817.6303590574 162 380 162 51 51 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 25 25 25 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 0 182.11189999999993 AuxInfo=1/0/N:13,9,11,10,12,7,5,8,6,14,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25OOO1NC3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s1s5;s6;s4s7;s5;s8s9;s5;s11;s1;s2s3s12;s7;s9;s10;s11;s4;s4;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.299791 0.000000 4.883613 2.329469 0.000000 4.908757 8.960253 8.672916 0.000000 2.398931 4.907268 4.406408 4.270069 0.000000 1.399351 6.158630 5.242092 3.726168 1.438578 0.000000 2.466753 7.389251 6.632749 2.442801 2.487440 1.409227 0.000000 3.755346 7.614712 7.282499 1.391023 2.879050 2.454327 1.423775 0.000000 3.688372 5.272205 5.356438 3.718014 1.424820 2.435544 2.817414 2.446191 0.000000 4.223536 6.653956 6.717374 2.446720 2.478335 2.825796 2.459221 1.428059 1.399301 0.000000 2.766478 3.663292 2.951885 5.725263 1.455569 2.506307 3.807888 4.334260 2.536879 3.823739 0.000000 4.134860 2.374259 2.454783 6.662529 2.533576 3.809145 5.015232 5.293504 3.069893 4.468319 1.375359 0.000000 1.463512 7.714624 6.132696 5.145716 3.749922 2.461921 2.866739 4.290426 4.896998 5.130314 4.228560 5.593437 0.000000 4.951116 1.417743 1.260756 8.074849 3.853081 4.961742 6.272755 6.693193 4.530991 5.927700 2.466258 1.464552 6.339721 0.000000 2.739035 8.329991 7.371477 2.672153 3.480315 2.182335 1.094482 2.177828 3.911853 3.448121 4.687481 5.967145 2.536643 7.143747 0.000000 4.567169 4.662768 5.208589 4.595018 2.173294 3.431287 3.912485 3.432518 1.095101 2.151560 2.763181 2.765648 5.868583 4.192865 5.006894 0.000000 5.319241 7.142523 7.499897 2.688606 3.466345 3.921688 3.453180 2.189891 2.170495 1.095893 4.705887 5.135007 6.203078 6.595445 4.354053 2.479868 0.000000 2.340648 4.011118 2.604905 6.270470 2.176111 2.672971 4.080066 4.903285 3.486293 4.654153 1.097105 2.110400 3.711555 2.628184 4.769981 3.841775 5.619728 0.000000 5.809005 9.309690 9.253809 1.016008 4.865066 4.548894 3.366302 2.099183 4.045332 2.655755 6.307249 7.098579 6.137426 8.547214 3.685312 4.747696 2.463450 6.967043 0.000000 5.048671 9.702126 9.218060 1.015945 4.876162 4.062607 2.662564 2.105172 4.546275 3.374111 6.308169 7.360464 4.990196 8.727557 2.457378 5.493915 3.702259 6.714859 1.743320 0.000000 4.886976 2.474735 3.365359 6.578480 2.864627 4.282253 5.294823 5.278155 2.860873 4.211687 2.178633 1.094059 6.346756 2.179282 6.330239 2.188864 4.668145 3.113350 6.863365 7.383080 0.000000 2.131511 8.277954 6.782706 4.910402 4.126490 2.791363 2.861493 4.216393 5.128155 5.186007 4.759572 6.114493 1.107321 6.932062 2.341502 6.136864 6.213375 4.345334 5.905729 4.654989 6.797690 0.000000 2.131558 8.278691 6.783415 4.907444 4.124784 2.789703 2.858866 4.213486 5.125700 5.183087 4.758860 6.113932 1.107330 6.932191 2.338656 6.134421 6.210305 4.345241 5.901311 4.651625 6.796753 1.812122 0.000000 2.045234 7.823389 5.988665 6.244419 4.442945 3.330609 3.936740 5.356375 5.717368 6.106986 4.601227 5.901659 1.099565 6.411461 3.631019 6.612397 7.194252 3.850803 7.233785 6.078969 6.777607 1.804484 1.804497 0.000000 6.901855 0.994858 2.371290 9.874735 5.741580 6.914836 8.199845 8.514120 6.213920 7.604696 4.409962 3.225279 8.266127 1.966056 9.096912 5.645268 8.123604 4.565223 10.258375 10.585719 3.456598 8.860472 8.861815 8.256448 0.000000 C10H11NO3 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 0 182.11189999999993 AuxInfo=1/0/N:13,9,11,10,12,7,5,8,6,14,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:25OOO1NC3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s1s5;s6;s4s7;s5;s8s9;s5;s11;s1;s2s3s12;s7;s9;s10;s11;s4;s4;s12;s13;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1967527 0.3315130 0.2600430 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= 5671 NPrTT= 29247 LenC2= 5110 LenP2D= 17262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.09D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.983244807092 -667.067797986617 -0.084553179526 -667.110813022869 -0.043015036252 -666.686412033929 0.424400988940 -667.214538969614 -0.528126935685 -667.245204745899 -0.030665776285 -667.247740998523 -0.002536252625 -667.247841424628 -0.000100426105 -667.247864974429 -0.000023549801 -667.247872018917 -0.000007044487 -667.247920711688 -0.000048692771 -667.247920507385 0.000000204303 -667.247920866548 -0.000000359163 -667.247920884598 -0.000000018051 -667.247920903946 -0.000000019347 -667.247920904062 -0.000000000116 -667.247920904105 -0.000000000043 -667.247920904112 -0.000000000008 -667.247920904 18 6.640779205439e+02 -3.194635759285e+03 1.045679558780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338987. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 1.26D+03 3.32D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 2.15D+02 3.82D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 1.56D+00 1.73D-01. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 1.11D-03 5.05D-03. 54 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 1.34D-07 3.69D-05. 11 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 8.34D-12 3.73D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 2.08D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 367 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.913 9.408 142.715 -0.022 0.011 56.585 596.321 37.205 286.555 -0.133 0.011 82.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT925.200S 2018-03-27T12:54:59.000+02:00 -18.80080 -18.78260 -18.73455 -14.02751 -10.00858 -9.97517 -9.96944 -9.95830 -9.91367 -9.91188 -9.91085 -9.90907 -9.90725 -9.89665 -0.98318 -0.97821 -0.90236 -0.85927 -0.77647 -0.71949 -0.69192 -0.67419 -0.64121 -0.59824 -0.56090 -0.54832 -0.50022 -0.49615 -0.48646 -0.44504 -0.43713 -0.42665 -0.42093 -0.41450 -0.38970 -0.38278 -0.37609 -0.36713 -0.35878 -0.35378 -0.33485 -0.31668 -0.31495 -0.30736 -0.28529 -0.27730 -0.24860 -0.23362 -0.21066 -0.20731 -0.17487 -0.08332 -0.03390 -0.00546 0.03408 0.04373 0.05092 0.06370 0.08259 0.08852 0.09443 0.11961 0.12050 0.13909 0.15327 0.15988 0.16179 0.16477 0.17615 0.18359 0.19320 0.22492 0.22661 0.23978 0.24377 0.25985 0.26667 0.26945 0.28617 0.29130 0.29288 0.29951 0.30822 0.32422 0.33855 0.34303 0.34385 0.35467 0.35975 0.36992 0.38208 0.39546 0.40107 0.40303 0.41280 0.42372 0.42748 0.44000 0.45489 0.45912 0.47634 0.48608 0.50522 0.51112 0.52453 0.55698 0.57010 0.59906 0.61722 0.63694 0.64113 0.66885 0.67615 0.69972 0.71993 0.75984 0.77064 0.78078 0.79339 0.80113 0.80637 0.82890 0.84941 0.86104 0.89587 0.91092 0.94189 0.95152 0.99568 0.99937 1.02554 1.04103 1.05749 1.06182 1.08977 1.10954 1.12916 1.18322 1.19663 1.23468 1.31247 1.35292 1.40136 1.44277 1.46434 1.58291 1.73903 1.78471 22.25185 22.43820 22.50453 22.52555 22.57857 22.59877 22.68757 22.71426 22.74824 22.78944 31.47476 41.47980 41.55251 41.56446 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 25 O O O N C C C C C C C C C C H H H H H H H H H H H -0.270729 -0.443821 -0.270150 -0.691252 0.363421 0.220249 -0.584614 0.547555 -0.346036 -0.466026 -0.256926 -0.324052 -0.533478 0.144290 0.232952 0.232025 0.221795 0.297073 0.314339 0.309881 0.239097 0.221247 0.221140 0.252655 0.369364 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.270729 -0.074457 -0.270150 -0.067032 0.363421 0.220249 -0.351662 0.547555 -0.114011 -0.244231 0.040147 -0.084955 0.161564 0.144290 0.00000 -3.08509344e+00 -3.26570274e-01 -3.30271533e-03 2.72913445e+02 9.40774905e+00 1.42715478e+02 -2.15373780e-02 1.14765645e-02 5.65849289e+01 -0.0004 0.0004 0.0006 5.5600 8.5409 13.0427 41.8744 61.1375 78.2270 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 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|A|A|A 41.8684 61.1311 78.2113 97.9268 149.7181 191.8524 196.2733 211.2967 214.2991 267.1354 279.3577 362.6736 372.5024 395.3771 410.9949 439.2156 458.6680 496.4733 530.7533 564.4306 571.7793 611.0577 631.7524 683.8720 715.1418 740.6198 808.2770 813.6630 839.8355 873.3994 924.8262 940.5884 948.5589 998.6718 1023.8277 1040.8431 1050.9534 1112.9129 1114.4606 1158.3927 1188.4757 1217.4326 1232.2634 1290.0624 1302.8639 1333.4957 1347.9295 1395.9924 1433.6816 1465.6281 1470.1618 1471.7540 1517.3788 1569.7449 1611.0275 1636.7667 1639.6658 1647.6602 2962.1102 3051.5410 3128.8934 3129.4443 3135.4362 3150.2650 3155.3970 3160.8922 3526.1905 3562.4096 3702.4378 7.2670 5.4896 6.0245 3.1461 3.9497 2.0736 3.7481 7.7319 2.9054 1.4450 5.0479 3.0177 3.1051 1.0525 1.2766 5.4215 2.5021 5.1734 5.9408 4.6418 1.2449 4.7644 3.7833 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