Gaussian 09 GINC-KIMIK2026 CBGUSER 000066117 EM64L-G09RevD.01 31-May-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 160.08979999999997 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s1s3s9;s2s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30987.inp" -scrdir="/scratch/" chk=000066117.chk nprocshared=4 mem=7GB #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 000066117 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 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 12 5 11 21 6 12 22 23 24 25 26 8 9 13 14 10 15 16 11 17 18 12 19 20 1.2285 1.2285 1.3796 1.3849 1.0152 1.3797 1.3849 1.0151 1.0192 1.0192 1.0191 1.0192 1.5313 1.5279 1.0972 1.0972 1.5273 1.097 1.097 1.5201 1.0968 1.0968 1.5186 1.0965 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 11 6 6 12 3 3 23 4 4 25 8 8 8 9 9 13 7 7 7 10 10 15 7 7 7 11 11 17 8 8 8 12 12 19 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 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 11 11 11 12 12 12 11 21 21 12 22 22 23 24 24 25 26 26 9 13 14 13 14 14 10 15 16 15 16 16 11 17 18 17 18 18 12 19 20 19 20 20 3 9 9 4 10 10 119.0607 118.2704 122.6679 119.077 118.2645 122.6584 106.8698 106.8678 106.0173 106.866 106.8678 106.0171 112.3587 109.555 109.5134 109.2579 109.4636 106.5207 111.2561 109.7335 109.4877 109.799 109.6805 106.7791 113.752 109.6483 109.6207 107.9911 107.9618 107.6758 112.497 109.951 109.9705 108.3161 108.0551 107.9199 125.4137 123.1771 111.3973 125.5006 123.135 111.3644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 11 11 21 21 5 5 21 21 12 12 22 22 6 6 22 22 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 7 7 17 17 18 18 8 8 19 19 20 20 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 23 24 23 24 1 9 1 9 25 26 25 26 2 10 2 10 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 1 3 1 3 1 3 2 4 2 4 2 4 -123.2009 123.6424 56.4603 -56.6964 0.0082 178.7806 -179.6373 -0.8649 -123.4073 123.4381 56.5836 -56.571 0.002 179.9559 -179.9885 -0.0346 -178.3986 59.8886 -57.0009 -56.7596 -178.4724 64.6381 59.7298 -61.983 -178.8725 -179.7362 59.2377 -58.7678 58.4555 -62.5706 179.4239 -57.8362 -178.8623 63.1322 177.9279 -61.2616 57.4358 -60.3973 60.4131 179.1105 56.6428 177.4533 -63.8493 -1.1952 -179.9999 120.7531 -58.0516 -123.0873 58.108 -0.0445 -179.9997 -121.7887 58.2561 121.5444 -58.4108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4369 LenP2D= 14584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.78D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00106 0.00222 0.00344 0.00382 0.01335 0.01502 0.01653 0.01746 0.01876 0.02035 0.02947 0.03301 0.03536 0.03578 0.03752 0.04209 0.04409 0.04837 0.04890 0.05417 0.05622 0.05788 0.08206 0.08286 0.09198 0.09230 0.12103 0.12141 0.12847 0.12956 0.15312 0.16003 0.16041 0.16139 0.16188 0.16728 0.21392 0.21713 0.21771 0.21937 0.21991 0.22427 0.24423 0.25192 0.25404 0.26075 0.29367 0.29526 0.29800 0.30602 0.31718 0.33937 0.33988 0.34016 0.34027 0.34048 0.34069 0.34195 0.34353 0.39792 0.43780 0.44470 0.44478 0.44509 0.45117 0.45693 0.48281 0.49404 0.59280 0.87626 0.92666 RFO step: Lambda=-1.41643914D-08. 1 2 3 0.00302145 0.00000452 0.00000000 0.00000290 0.00000008 0.00000008 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 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.39563 2.39566 2.68624 2.63152 1.92944 2.68628 2.63150 1.92946 1.94714 1.94706 1.94714 1.94706 2.91523 2.92212 2.09081 2.09542 2.92229 2.09542 2.09085 2.89372 2.09530 2.09419 2.89364 2.09418 2.09520 2.14745 2.01533 2.12024 2.14734 2.01525 2.12029 1.92307 1.92332 1.91853 1.92267 1.92347 1.91852 1.95896 1.92477 1.92281 1.88529 1.90935 1.85964 1.95907 1.92281 1.92467 1.90930 1.88522 1.85975 1.95281 1.89821 1.93254 1.87523 1.93710 1.86444 1.95244 1.93257 1.89805 1.93728 1.87528 1.86474 2.11832 2.15627 2.00852 2.11835 2.15606 2.00871 -1.03579 1.08430 2.08676 -2.07633 -0.02453 3.10466 3.13722 -0.01677 -1.02397 1.09595 2.09154 -2.07173 -0.02708 3.10237 -3.14106 -0.01161 -3.12991 1.02097 -1.02705 -1.02696 3.12392 1.07591 1.02099 -1.11132 3.12385 3.00185 0.93311 -1.11045 0.87620 -1.19253 3.04709 -1.14142 3.07303 1.02947 3.00175 -1.11056 0.93329 -1.14147 1.02940 3.07325 0.87621 3.04709 -1.19225 -0.74078 2.41352 1.34154 -1.78734 -2.90913 0.24517 -0.74739 2.40664 -2.91563 0.23840 1.33455 -1.79460 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -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 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00008 -0.00006 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00008 0.00006 -0.00002 -0.00001 0.00007 0.00001 -0.00001 0.00012 -0.00006 -0.00001 -0.00010 0.00000 -0.00004 0.00001 -0.00011 0.00011 -0.00006 -0.00007 0.00015 -0.00001 -0.00003 0.00003 -0.00005 -0.00004 0.00002 -0.00001 -0.00006 -0.00005 0.00007 -0.00002 0.00008 -0.00011 -0.00001 -0.00002 0.00001 0.00012 0.00001 -0.00013 0.00007 -0.00013 0.00006 0.00000 0.00016 -0.00006 -0.00018 -0.00001 0.00017 0.00002 0.00007 0.00005 -0.00005 0.00001 -0.00003 -0.00008 0.00011 0.00019 0.00020 0.00057 0.00058 0.00023 0.00033 -0.00017 -0.00007 -0.00097 -0.00101 0.00006 0.00002 0.00053 0.00073 -0.00056 -0.00036 -0.00121 -0.00115 -0.00114 -0.00117 -0.00111 -0.00110 -0.00115 -0.00108 -0.00108 0.00057 0.00053 0.00037 0.00060 0.00056 0.00040 0.00048 0.00044 0.00028 0.00093 0.00096 0.00094 0.00085 0.00089 0.00086 0.00094 0.00097 0.00095 -0.00098 -0.00108 -0.00093 -0.00103 -0.00070 -0.00081 -0.00268 -0.00288 -0.00252 -0.00273 -0.00270 -0.00291 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00010 0.00001 0.00001 -0.00005 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00013 0.00005 -0.00006 0.00010 0.00005 -0.00009 -0.00006 0.00001 0.00001 0.00005 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00005 0.00001 0.00001 0.00000 -0.00007 0.00006 -0.00002 -0.00004 -0.00001 0.00002 -0.00002 0.00002 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00044 0.00032 0.00024 0.00012 -0.00012 -0.00009 0.00009 0.00012 -0.00105 -0.00106 -0.00035 -0.00037 0.00026 0.00036 -0.00048 -0.00038 -0.00009 -0.00009 -0.00013 -0.00006 -0.00006 -0.00010 -0.00008 -0.00009 -0.00012 0.00019 0.00027 0.00028 0.00018 0.00026 0.00027 0.00018 0.00026 0.00027 0.00018 0.00012 0.00017 0.00018 0.00012 0.00017 0.00022 0.00016 0.00022 -0.00003 -0.00006 -0.00005 -0.00008 -0.00009 -0.00012 -0.00011 -0.00021 -0.00005 -0.00015 -0.00010 -0.00020 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00005 0.00006 -0.00002 0.00000 0.00009 0.00001 -0.00001 0.00001 -0.00005 0.00000 -0.00014 0.00000 -0.00005 -0.00002 -0.00009 0.00012 -0.00005 -0.00003 0.00012 -0.00015 0.00002 -0.00003 0.00006 0.00001 -0.00008 -0.00006 -0.00004 -0.00005 0.00011 0.00001 0.00004 -0.00010 -0.00001 -0.00005 0.00001 0.00011 0.00006 -0.00012 0.00009 -0.00013 -0.00001 0.00005 0.00014 -0.00010 -0.00019 0.00001 0.00015 0.00004 0.00011 0.00006 -0.00005 -0.00001 -0.00002 -0.00008 0.00010 0.00063 0.00051 0.00081 0.00069 0.00011 0.00024 -0.00008 0.00005 -0.00202 -0.00207 -0.00029 -0.00035 0.00079 0.00109 -0.00104 -0.00074 -0.00130 -0.00124 -0.00127 -0.00123 -0.00117 -0.00120 -0.00123 -0.00117 -0.00120 0.00076 0.00080 0.00065 0.00078 0.00082 0.00067 0.00066 0.00070 0.00055 0.00110 0.00108 0.00110 0.00103 0.00100 0.00103 0.00116 0.00114 0.00116 -0.00101 -0.00114 -0.00098 -0.00111 -0.00079 -0.00092 -0.00278 -0.00309 -0.00257 -0.00288 -0.00280 -0.00311 2.39563 2.39566 2.68629 2.63148 1.92944 2.68632 2.63152 1.92945 1.94713 1.94708 1.94714 1.94709 2.91528 2.92218 2.09079 2.09542 2.92238 2.09543 2.09084 2.89374 2.09524 2.09419 2.89350 2.09418 2.09515 2.14743 2.01524 2.12036 2.14729 2.01522 2.12041 1.92293 1.92334 1.91850 1.92272 1.92347 1.91844 1.95890 1.92472 1.92276 1.88541 1.90935 1.85969 1.95897 1.92279 1.92462 1.90932 1.88532 1.85981 1.95269 1.89829 1.93242 1.87522 1.93715 1.86458 1.95234 1.93238 1.89806 1.93743 1.87533 1.86485 2.11838 2.15622 2.00851 2.11834 2.15598 2.00881 -1.03516 1.08482 2.08757 -2.07564 -0.02442 3.10489 3.13714 -0.01673 -1.02599 1.09387 2.09125 -2.07208 -0.02629 3.10346 3.14109 -0.01234 -3.13121 1.01973 -1.02832 -1.02819 3.12276 1.07471 1.01976 -1.11249 3.12265 3.00261 0.93391 -1.10980 0.87698 -1.19172 3.04776 -1.14075 3.07373 1.03002 3.00286 -1.10948 0.93439 -1.14044 1.03041 3.07428 0.87738 3.04823 -1.19109 -0.74179 2.41238 1.34056 -1.78846 -2.90992 0.24424 -0.75017 2.40355 -2.91820 0.23552 1.33175 -1.79771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.011979 0.003021 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.595674e-08 Optimization completed on the basis of negligible forces. -- 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 12 5 11 21 6 12 22 23 24 25 26 8 9 13 14 10 15 16 11 17 18 12 19 20 1.2677 1.2677 1.4215 1.3925 1.021 1.4215 1.3925 1.021 1.0304 1.0303 1.0304 1.0303 1.5427 1.5463 1.1064 1.1088 1.5464 1.1088 1.1064 1.5313 1.1088 1.1082 1.5313 1.1082 1.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 11 6 6 12 3 3 23 4 4 25 8 8 8 9 9 13 7 7 7 10 10 15 7 7 7 11 11 17 8 8 8 12 12 19 1 1 3 2 2 4 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 11 11 21 21 5 5 21 21 12 12 22 22 6 6 22 22 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 7 7 17 17 18 18 8 8 19 19 20 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 5 5 5 5 11 11 11 11 6 6 6 6 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 23 24 23 24 1 9 1 9 25 26 25 26 2 10 2 10 10 15 16 10 15 16 10 15 16 11 17 18 11 17 18 11 17 18 12 19 20 12 19 20 12 19 20 1 3 1 3 1 3 2 4 2 4 2 -59.3466 62.126 119.5623 -118.9651 -1.4054 177.8839 179.7496 -0.9611 -58.669 62.7931 119.8364 -118.7015 -1.5515 177.7527 180.0308 -0.6651 -179.3308 58.4971 -58.8455 -58.8403 178.9877 61.645 58.4981 -63.6739 178.9835 171.9932 53.4634 -63.6239 50.2027 -68.327 174.5856 -65.3985 176.0718 58.9844 171.9878 -63.6303 53.4735 -65.4014 58.9805 176.0843 50.2034 174.5853 -68.311 -42.4438 138.2843 76.8647 -102.4072 -166.681 14.0471 -42.8223 137.8904 -167.0535 13.6592 76.4641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 160.08979999999997 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s1s3s9;s2s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.148243 0.000000 2.323604 7.576011 0.000000 7.582984 2.324442 8.637258 0.000000 2.774541 8.910650 1.379648 9.849895 0.000000 8.917157 2.776409 9.848751 1.379672 11.100364 0.000000 2.832175 4.319123 3.768151 4.923510 4.930742 6.200507 0.000000 4.351496 2.800760 4.942583 3.754127 6.222107 4.911937 1.531337 0.000000 2.421482 5.217960 2.400982 6.253144 3.698705 7.449464 1.527948 2.541606 0.000000 5.225875 2.419712 6.256091 2.399277 7.453140 3.697256 2.524554 1.527281 3.892675 0.000000 1.228504 6.670617 1.384943 7.475644 2.382797 8.742659 2.552675 3.910921 1.520055 5.077100 0.000000 6.675081 1.228485 7.473716 1.384886 8.741461 2.382968 3.886129 2.532552 5.073004 1.518642 6.401106 0.000000 2.761823 4.728554 4.062908 5.022931 5.081323 6.333700 1.097235 2.161876 2.155099 2.737764 2.785892 4.148875 0.000000 2.769718 4.764770 4.063231 5.064495 5.088942 6.380231 1.097219 2.161333 2.157720 2.760713 2.784337 4.185503 1.758552 0.000000 4.786429 2.763289 5.080604 4.060764 6.396741 5.081852 2.163963 1.096977 2.786410 2.161233 4.204232 2.784468 3.068870 2.505469 0.000000 4.774475 2.710367 5.054606 4.039188 6.368030 5.050316 2.160827 1.096982 2.760003 2.159727 4.187463 2.753408 2.520060 3.066331 1.761109 0.000000 3.106268 5.183009 2.629893 6.430501 3.938226 7.545729 2.159771 2.779023 1.096806 4.183571 2.131536 5.193306 2.501120 3.064667 3.129429 2.544729 0.000000 3.117873 5.211546 2.629883 6.461799 3.949599 7.582919 2.159451 2.774912 1.096848 4.197533 2.131187 5.220080 3.062662 2.507508 2.568860 3.084980 1.771049 0.000000 5.228212 3.113691 6.468346 2.634490 7.591951 3.949024 2.778403 2.162835 4.205222 1.096534 5.229339 2.134314 3.092906 2.561873 2.498743 3.068113 4.736876 4.406193 0.000000 5.176722 3.109506 6.423283 2.631691 7.538105 3.945185 2.748200 2.163219 4.168301 1.096716 5.185577 2.131069 2.503669 3.082123 3.069810 2.519846 4.357841 4.716560 1.773475 0.000000 3.230967 7.424537 1.015216 8.736896 2.064189 9.869044 4.062308 4.984701 2.549946 6.416621 2.113428 7.488316 4.489323 4.486705 4.992242 4.962123 2.523017 2.514306 6.719615 6.680327 0.000000 7.433535 3.231390 8.739149 1.015134 9.872753 2.064082 4.971916 4.056020 6.415086 2.548137 7.492131 2.113215 4.939346 4.977851 4.485925 4.477592 6.687549 6.716148 2.522945 2.521978 8.953473 0.000000 3.480629 9.351729 1.938642 10.374281 1.019207 11.598302 5.508665 6.733909 4.225141 7.998599 3.037048 9.240467 5.558810 5.818316 6.967955 6.727428 4.212015 4.552090 8.247996 8.016748 2.331639 10.430138 0.000000 3.484849 9.387336 1.938605 10.409356 1.019190 11.639515 5.520547 6.749216 4.238186 8.020768 3.039513 9.272754 5.820339 5.577023 6.772868 6.950518 4.556488 4.239829 8.091483 8.214564 2.332888 10.461935 1.628122 0.000000 9.362167 3.484325 10.377361 1.938559 11.602292 1.019130 6.715108 5.497337 7.996610 4.229822 9.245877 3.038246 6.694977 6.951699 5.818167 5.537566 8.025176 8.240338 4.558863 4.226680 10.430410 2.332116 12.053455 12.204459 0.000000 9.391282 3.484685 10.405235 1.938622 11.637073 1.019185 6.728337 5.497911 8.016050 4.230404 9.270852 3.038480 6.919518 6.757282 5.561886 5.786126 8.221315 8.082479 4.231600 4.556602 10.455333 2.332099 12.198335 12.131284 1.628053 0.000000 4.3347556 0.2236499 0.2143242 -14.02250 -9.98738 -9.98731 -9.89504 -9.89484 -9.88155 -9.88137 -0.96310 -0.96286 -0.91405 -0.91375 -0.75287 -0.74931 -0.71970 -0.67136 -0.60008 -0.54587 -0.53674 -0.52277 -0.49191 -0.48381 -0.47154 -0.47125 -0.43231 -0.42191 -0.40867 -0.40322 -0.36000 -0.35164 -0.34465 -0.32616 -0.31782 -0.29840 -0.29746 -0.28819 -0.27743 -0.21902 -0.21899 -0.21866 -0.21857 -0.19103 -0.18952 -0.00374 -0.00270 0.04259 0.04425 0.06546 0.06615 0.09037 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0.00005 0.00000 0.00007 0.00002 0.00192 0.00002 0.00020 -0.00005 0.00060 0.00016 0.00017 0.00006 -0.00347 -0.00015 0.00714 -0.00023 0.01098 -0.01113 0.00747 -0.00991 0.01652 0.01541 0.00276 -0.02394 -0.04188 0.05308 -0.13003 0.07516 0.02969 -0.02274 -0.03066 -0.03958 -0.01566 0.04677 0.00100 -0.00128 0.05624 -0.04083 -0.01414 -0.00583 -0.00123 -0.00127 0.10928 -0.04827 0.01967 0.02069 -0.01890 -0.10446 0.08450 -0.54676 -0.50853 -0.59241 -0.37362 0.20040 0.08815 1.38717 -0.61195 -0.06104 0.42419 -0.24859 -0.03496 0.50905 -0.13037 0.14604 -0.01183 -0.04059 -0.18480 -0.01176 0.14297 -0.02252 0.25718 0.08015 -0.07488 0.02037 0.05345 0.07508 0.07863 -0.13099 -0.07641 -0.11691 -0.15082 0.02553 0.10074 0.14192 -0.02743 0.13539 0.06329 0.08194 -0.01423 -0.01765 -0.00352 -0.03356 0.16097 -0.22558 0.29353 -0.34316 -0.46672 -0.59001 0.70935 0.61278 0.48681 -0.43515 -0.21836 0.06002 -0.08046 -0.03830 -0.14693 0.00307 0.04643 -0.06265 -0.36786 -0.68790 -1.12841 -1.11481 -0.15502 -0.67840 -0.56805 0.71539 0.07722 0.17942 -0.02825 -0.11282 0.11607 0.19246 -0.03233 0.05340 -0.17755 -0.07388 -0.12457 0.05712 0.13150 -0.05133 -0.08460 -0.04213 0.06583 -0.09506 -0.01266 0.00570 -0.01487 0.01582 -0.01676 -0.00438 -0.05208 -0.05290 -0.03497 0.03477 -0.00439 -0.00421 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13247 0.85922 0.97545 0.83352 1.32745 1.05605 1.01626 0.44041 0.19988 0.36467 1.13247 0.85922 0.97538 0.83377 1.32752 1.05587 1.01663 0.43986 0.19966 0.36456 1.15912 0.83120 0.82653 0.68557 0.90580 0.97388 1.23844 0.07345 0.19835 0.52800 1.15912 0.83120 0.82663 0.68596 0.90597 0.97371 1.23817 0.07369 0.19835 0.52792 1.15950 0.83082 0.86539 0.79374 0.82867 1.22664 0.97143 0.10248 0.52127 0.14728 1.15950 0.83082 0.86540 0.79380 0.82899 1.22631 0.97147 0.10268 0.52123 0.14720 1.17424 0.81423 0.72446 0.60469 0.85445 0.88872 0.93522 0.03412 0.10646 0.22048 1.17424 0.81423 0.72465 0.60474 0.85439 0.88828 0.93588 0.03568 0.10405 0.22383 1.17421 0.81414 0.72491 0.64128 0.87606 0.90212 0.92546 0.10764 0.18851 0.22648 1.17421 0.81414 0.72497 0.64113 0.87647 0.90236 0.92583 0.10844 0.18539 0.22960 1.17452 0.81409 0.79143 0.20656 0.89781 0.86935 0.72754 0.05844 0.03751 0.15152 1.17452 0.81409 0.79133 0.20524 0.89805 0.86980 0.72745 0.05753 0.03795 0.15125 0.51634 0.27199 0.51644 0.27049 0.51646 0.26924 0.51605 0.26978 0.51463 0.25181 0.51473 0.25380 0.51472 0.25109 0.51463 0.25139 0.50240 0.20036 0.50246 0.20042 0.51146 0.21315 0.51152 0.21300 0.51152 0.21310 0.51151 0.21312 -0.0390 0.0082 -0.0174 0.0434 -47.6427 -75.9870 -68.5602 49.9323 0.0586 0.0077 16.4206 -11.9237 -4.4969 49.9323 0.0586 0.0077 -0.6053 0.0137 0.4200 -0.1462 0.3135 1.1697 -0.0255 -0.0060 0.0088 1.6863 -3817.2200 -337.9951 -98.4332 1096.8617 0.4201 48.2864 -0.0154 0.0738 0.0226 -972.5952 -836.9398 -69.1289 0.0920 -0.0669 -8.4392 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 0 160.08979999999997 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s1s3s9;s2s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.071571 0.000000 2.320402 7.834231 0.000000 7.832649 2.320424 8.530640 0.000000 2.829762 9.166001 1.421499 9.824372 0.000000 9.164696 2.829708 9.824349 1.421521 11.148187 0.000000 2.970546 4.420114 3.691965 4.965486 4.924198 6.294669 0.000000 4.419434 2.972167 4.966738 3.689597 6.295616 4.922497 1.542674 0.000000 2.469291 5.369068 2.468152 6.227678 3.818405 7.475126 1.546321 2.564507 0.000000 5.367800 2.469123 6.230337 2.468253 7.477303 3.818412 2.564675 1.546410 3.944188 0.000000 1.267714 6.737554 1.392542 7.504546 2.473533 8.812489 2.549787 3.920704 1.531291 5.109918 0.000000 6.736695 1.267726 7.505895 1.392531 8.813619 2.473468 3.920568 2.549502 5.109459 1.531250 6.418257 0.000000 2.616753 4.628992 4.028734 5.274262 5.080166 6.599255 1.106408 2.187975 2.161878 2.810125 2.694620 4.184276 0.000000 3.251486 5.010706 3.770955 5.060583 4.906871 6.450395 1.108850 2.188370 2.181647 2.806677 2.837777 4.264813 1.775560 0.000000 5.009701 3.255153 5.061909 3.766073 6.451261 4.903436 2.188370 1.108849 2.806494 2.181691 4.264798 2.837418 3.106395 2.555289 0.000000 4.629778 2.617841 5.273581 4.026788 6.598832 5.078545 2.187920 1.106431 2.809914 2.161916 4.184271 2.694187 2.542706 3.106365 1.775649 0.000000 2.881387 5.137573 3.050368 6.393200 4.327497 7.534757 2.173307 2.745955 1.108783 4.194579 2.142930 5.143460 2.536545 3.089559 3.062954 2.532211 0.000000 3.350345 5.620058 2.544032 6.341696 3.962795 7.540037 2.198214 2.856699 1.108198 4.287708 2.188273 5.333934 3.091039 2.524346 2.648671 3.215454 1.780115 0.000000 5.617718 3.350822 6.345968 2.543568 7.543463 3.962613 2.856967 2.198310 4.287825 1.108193 5.334562 2.188367 3.215726 2.649000 2.524385 3.091094 4.779824 4.499299 0.000000 5.136573 2.878572 6.395755 3.053557 7.537014 4.329393 2.746069 2.173227 4.194525 1.108730 5.144005 2.142893 2.532420 3.063168 3.089475 2.536297 4.384242 4.779674 1.780267 0.000000 3.240434 7.842592 1.021017 8.517546 2.076397 9.759805 3.947637 5.014871 2.626111 6.361482 2.113441 7.536570 4.515508 4.000718 4.887458 5.337405 3.186367 2.261110 6.449185 6.692996 0.000000 7.840574 3.240480 8.518626 1.021025 9.760759 2.076374 5.013748 3.945328 6.358895 2.626318 7.535434 2.113464 5.338448 4.886141 3.995648 4.513764 6.690619 6.444782 2.260548 3.190068 8.521106 0.000000 2.827778 9.411192 2.023136 10.256951 1.030381 11.562338 5.298814 6.656267 4.152403 7.856015 2.753080 9.161610 5.295691 5.449607 6.918050 6.813358 4.437961 4.467708 8.039503 7.815927 2.752396 10.263067 0.000000 2.845486 9.398125 2.023272 9.861035 1.030341 11.229024 5.019850 6.484998 4.182717 7.508341 2.770563 8.927494 5.089344 4.822829 6.702962 6.907097 4.844892 4.402042 7.462605 7.502172 2.749566 9.703104 1.687256 0.000000 9.407543 2.820148 10.253610 2.022879 11.559319 1.030382 6.652307 5.293634 7.850633 4.149137 9.157556 2.748490 6.810844 6.914696 5.442934 5.290007 7.810093 8.032987 4.465148 4.436836 10.258669 2.753485 11.896671 11.647020 0.000000 9.399370 2.852733 9.862273 2.023395 11.230235 1.030342 6.486491 5.021126 7.508513 4.185774 8.928433 2.774808 6.910101 6.704007 4.821941 5.091251 7.502602 7.461184 4.404030 4.849617 9.703199 2.748333 11.651209 11.393010 1.687251 0.000000 3.9199926 0.2165572 0.2165148 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= 142 142 142 142 142 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4360 LenP2D= 14580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.43D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 142 142 142 142 142 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -605.298314490474 -604.996354544150 0.301959946324 -605.558429942519 -0.562075398369 -605.638967858312 -0.080537915793 -605.658797636180 -0.019829777868 -605.661024876546 -0.002227240366 -605.661213088327 -0.000188211781 -605.661220157398 -0.000007069071 -605.661220383830 -0.000000226432 -605.661315241289 -0.000094857458 -605.661315195162 0.000000046126 -605.661315346471 -0.000000151309 -605.661315382288 -0.000000035817 -605.661315391657 -0.000000009368 -605.661315391760 -0.000000000103 -605.661315391770 -0.000000000010 -605.661315391764 0.000000000006 -605.661315392 17 6.037603433758e+02 -2.779842150792e+03 8.891067836509e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53288642e-02 3.21063605e-03 -6.82959409e-03 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 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008535575 -0.041737045 -0.000321458 -0.008798122 0.041605726 0.000534383 -0.019330556 -0.002011683 -0.001076393 0.019012892 0.002553770 -0.000457817 0.030971364 0.008281838 0.000442351 -0.031042702 -0.008210613 0.000615567 0.000353702 0.000217482 -0.000248573 0.003841050 -0.002603407 0.000777111 -0.004769051 0.000365977 -0.001522979 0.003674669 0.002915207 -0.000148682 -0.017619356 0.032276600 0.001825552 0.015459763 -0.033724302 -0.000937923 0.001447785 -0.004617353 0.004234569 0.001843504 -0.004699487 -0.004164254 -0.001902009 0.004472598 -0.004119733 -0.002214211 0.004625526 0.003966538 -0.001965464 0.006608526 0.005051458 -0.002089510 0.006991970 -0.005023564 0.002076893 -0.006641716 -0.004991699 0.002546604 -0.006569107 0.004860464 -0.011842249 0.007811633 -0.000398309 0.011861347 -0.007925198 -0.000319271 0.010851056 -0.007089640 0.015362444 0.011740657 -0.007291948 -0.014603486 -0.010991637 0.007094218 0.015344334 -0.011651996 0.007300428 -0.014680633 0.041737045 0.012258964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -605.704844843561 -605.704880498740 -0.000035655179 -605.704880272055 0.000000226685 -605.704880721914 -0.000000449859 -605.704880796639 -0.000000074725 -605.704880815776 -0.000000019137 -605.704880815848 -0.000000000073 -605.704880815894 -0.000000000045 -605.704880815899 -0.000000000005 -605.704880816 9 6.028766053551e+02 -2.762582695349e+03 8.807040113938e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -18.736061 -18.736029 -14.053624 -14.053614 -14.022970 -14.022968 -10.002961 -10.002934 -9.913861 -9.913829 -9.900275 -9.900184 -0.956521 -0.956487 -0.892320 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1.049518 1.068338 1.104605 1.141571 1.171561 1.203662 1.229553 1.267450 1.356361 1.384338 1.414092 1.484892 1.682274 1.682467 22.390575 22.471576 22.549517 22.608372 22.653159 22.669886 31.391378 31.392149 31.456133 31.463408 41.552157 41.554068 29.117856 29.117856 22.047122 22.047145 22.050584 22.050592 15.957304 15.957881 15.956302 15.956315 15.958870 15.957336 2.321535 2.321844 2.303752 2.304630 1.709127 1.896379 1.637369 1.588374 1.623332 1.683480 1.649545 1.325735 1.503770 1.556614 1.324957 1.310135 1.197237 1.577643 1.115237 1.179813 1.425649 1.578622 1.971660 2.025869 1.553638 1.337597 1.463677 1.427392 1.088952 2.007774 2.010628 1.838480 1.874854 2.285793 2.242047 2.152517 2.121842 1.619130 1.581432 1.224827 1.269573 1.095295 1.483766 1.770062 2.028039 1.055529 1.202188 1.423563 1.339920 1.389139 1.430476 1.303080 1.469944 1.705144 1.392881 1.507167 1.700632 1.658186 1.174487 1.319298 1.820572 1.385943 1.155798 1.738837 1.558972 2.004629 1.631600 2.384200 1.631008 2.498357 1.855027 1.731696 2.067277 1.759534 2.210905 2.878110 1.753238 2.405987 2.242794 1.969639 2.061383 2.448636 3.076049 2.242575 2.552085 1.934476 1.970202 1.949290 2.018215 2.122262 2.261305 2.099925 2.565633 2.692615 2.274634 2.927938 2.970510 2.759638 2.831196 2.606297 2.867164 3.105948 2.735938 2.721088 3.280905 2.936088 2.709116 2.994315 2.778592 3.111958 2.614089 2.942529 2.901340 2.867501 2.653560 2.818290 2.857090 3.222033 3.285290 3.449486 3.357938 2.889273 5.139907 5.136809 57.409964 57.406031 57.410171 57.400662 57.384858 57.371575 80.093185 80.094580 80.052719 80.053891 105.845339 105.845325 6.028766053551D+02 PT2675.300S 2017-05-31T01:30:33.000+02:00 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 26 O O N N N N C C C C C C H H H H H H H H H H H H H H -0.205388 -0.204944 -0.420324 -0.420722 -0.447206 -0.447396 -0.357081 -0.359986 -0.580814 -0.582541 0.271224 0.272786 0.211676 0.213069 0.214302 0.214161 0.233560 0.231473 0.234197 0.233977 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0.94103 0.96136 0.97768 0.98650 0.99118 0.99708 1.04952 1.06834 1.10460 1.14157 1.17156 1.20366 1.22955 1.26745 1.35636 1.38434 1.41409 1.48489 1.68227 1.68247 22.39057 22.47158 22.54952 22.60837 22.65316 22.66989 31.39138 31.39215 31.45613 31.46341 41.55216 41.55407 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 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 -18.73606 -18.73603 -14.05362 -14.05361 -14.02297 -14.02297 -10.00296 -10.00293 -9.91386 -9.91383 -9.90027 -9.90018 -0.95652 -0.95649 -0.89232 -0.89231 -0.75258 -0.74644 -0.72398 -0.67941 -0.60952 -0.55868 -0.54136 -0.52636 -0.47854 -0.47331 -0.46489 -0.46474 -0.44202 -0.43265 -0.42771 -0.39199 -0.37330 -0.36637 -0.34828 -0.34354 -0.32040 -0.31500 -0.30623 -0.29865 -0.28759 -0.22881 -0.22858 -0.21971 -0.21943 -0.20650 -0.20512 -0.02716 -0.02583 0.04552 0.04781 0.05755 0.06404 0.08462 0.10652 0.11261 0.11867 0.12719 0.13023 0.13821 0.13958 0.14992 0.16361 0.16649 0.17364 0.18147 0.19019 0.20877 0.21480 0.22672 0.22701 0.24573 0.26531 0.28690 0.28724 0.31514 0.32108 0.34371 0.35484 0.36816 0.37714 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-0.28077 -0.03331 -0.12849 0.06136 -0.05263 0.21326 -0.34690 0.12622 -0.07680 -0.13125 -0.04059 0.06543 0.00011 0.00868 -0.01187 -0.01651 -0.02170 -0.00642 -0.05270 0.04736 0.03861 0.03688 0.00573 0.00765 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13252 0.85920 0.97369 0.85018 1.29537 1.03110 1.05085 0.45048 0.29980 0.32165 1.13252 0.85920 0.97368 0.85016 1.29480 1.03121 1.05131 0.45025 0.29800 0.32376 1.15921 0.83118 0.82907 0.69962 0.89199 1.09179 1.09603 0.12737 0.33001 0.32786 1.15921 0.83118 0.82912 0.69954 0.89222 1.08889 1.09864 0.12780 0.32586 0.33163 1.15942 0.83105 0.85123 0.76957 0.87354 1.05463 1.10099 0.22254 0.29402 0.34794 1.15942 0.83105 0.85125 0.76960 0.87351 1.05866 1.09695 0.22258 0.29919 0.34269 1.17429 0.81427 0.72417 0.61901 0.84847 0.87549 0.93481 0.04049 0.11551 0.20991 1.17429 0.81427 0.72417 0.61906 0.84850 0.87574 0.93447 0.04057 0.11565 0.20977 1.17426 0.81419 0.72445 0.65339 0.85935 0.89440 0.92583 0.08849 0.16192 0.22433 1.17426 0.81419 0.72447 0.65336 0.85930 0.89409 0.92619 0.08835 0.16122 0.22485 1.17460 0.81405 0.79248 0.24605 0.89221 0.79112 0.77915 0.09672 0.09792 0.09540 1.17460 0.81405 0.79248 0.24614 0.89206 0.79252 0.77792 0.09697 0.09640 0.09671 0.50956 0.25310 0.51368 0.28827 0.51369 0.28832 0.50957 0.25314 0.50701 0.25352 0.51291 0.28029 0.51293 0.28041 0.50702 0.25370 0.49367 0.18746 0.49367 0.18743 0.49703 0.19812 0.49736 0.19726 0.49699 0.19804 0.49741 0.19733 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 26 O O N N N N C C C C C C H H H H H H H H H H H H H H -0.264838 -0.264903 -0.384142 -0.384090 -0.504932 -0.504897 -0.356422 -0.356484 -0.520606 -0.520280 0.220300 0.220150 0.237343 0.198049 0.197988 0.237292 0.239468 0.206806 0.206667 0.239279 0.318870 0.318905 0.304846 0.305387 0.304975 0.305269 0.00000 2.23425795e-03 -4.39333885e-03 -1.26132787e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0057 -0.0112 -3.2060 3.2060 -76.0793 -70.6581 -76.0948 6.7147 0.0246 -0.0341 -1.8019 3.6193 -1.8174 6.7147 0.0246 -0.0341 0.5350 -0.4105 -32.2826 0.4526 0.3143 5.8222 -0.2207 -0.0076 -15.9055 24.4266 -5451.9371 -269.6754 -241.1359 -465.4343 3.4571 -187.3489 0.2540 -1.2158 -0.1802 -965.7949 -1033.9598 -74.1294 -0.7463 0.1093 -39.0800 0 -605.7048808 3.382E-9 9.421E-6 -1.3396786,2.690845,-1.3511664,4.9922106,0.0182996,-0.0253386 C01 [X(C6H14N4O2)] 0.0022343 -0.0043933 -1.2613279 @ -0.000003613 -0.000002439 0.000000853 -0.000002471 0.000008654 -0.000001784 -0.000014997 -0.000001435 -0.000006426 0.000004459 -0.000033793 0.000018816 0.000004180 0.000001303 0.000001614 0.000007447 0.000013814 -0.000010207 0.000005438 -0.000017744 -0.000001137 -0.000004414 0.000018479 -0.000005573 0.000012398 0.000023151 0.000002364 -0.000024302 -0.000012642 0.000016453 0.000000290 0.000011599 0.000013603 0.000023098 0.000001989 -0.000012845 -0.000007199 0.000003340 -0.000001173 0.000001158 -0.000005540 0.000005037 -0.000000417 0.000000340 0.000000248 0.000005715 -0.000002464 -0.000001481 0.000008345 -0.000010414 -0.000003938 -0.000006626 -0.000004775 -0.000004394 0.000007359 0.000002365 -0.000001337 -0.000001534 0.000008420 -0.000002382 0.000005562 -0.000005904 -0.000006572 -0.000001961 0.000006160 -0.000002095 -0.000008791 -0.000007457 -0.000001982 0.000004083 -0.000000845 -0.000003374 -0.000008892 -0.000000389 -0.000003760 -0.000004317 0.000006227 0.000011474 160.08979999999997 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s1s3s9;s2s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000066117 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s1s3s9;s2s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29760.inp" -scrdir="/scratch/" chk=000066117-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066117 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 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000035 0.095996 0.033850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.627366e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 673.2971776331 148 344 148 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 160.08979999999997 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s1s3s9;s2s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.071571 0.000000 2.320402 7.834231 0.000000 7.832650 2.320424 8.530640 0.000000 2.829761 9.166001 1.421499 9.824372 0.000000 9.164697 2.829708 9.824349 1.421520 11.148187 0.000000 2.970547 4.420113 3.691966 4.965486 4.924199 6.294668 0.000000 4.419434 2.972167 4.966739 3.689597 6.295616 4.922497 1.542674 0.000000 2.469292 5.369068 2.468152 6.227679 3.818405 7.475126 1.546321 2.564507 0.000000 5.367800 2.469123 6.230336 2.468253 7.477302 3.818413 2.564674 1.546410 3.944188 0.000000 1.267715 6.737553 1.392542 7.504546 2.473532 8.812489 2.549788 3.920704 1.531291 5.109918 0.000000 6.736695 1.267726 7.505895 1.392532 8.813618 2.473469 3.920567 2.549501 5.109459 1.531251 6.418257 0.000000 2.616754 4.628991 4.028734 5.274263 5.080166 6.599255 1.106407 2.187975 2.161878 2.810125 2.694620 4.184275 0.000000 3.251486 5.010706 3.770955 5.060584 4.906871 6.450395 1.108849 2.188370 2.181647 2.806677 2.837777 4.264813 1.775560 0.000000 5.009701 3.255153 5.061909 3.766074 6.451261 4.903437 2.188370 1.108848 2.806494 2.181691 4.264797 2.837418 3.106394 2.555288 0.000000 4.629779 2.617840 5.273581 4.026789 6.598833 5.078545 2.187921 1.106431 2.809914 2.161917 4.184271 2.694187 2.542706 3.106365 1.775649 0.000000 2.881387 5.137573 3.050368 6.393201 4.327497 7.534758 2.173308 2.745955 1.108783 4.194579 2.142930 5.143460 2.536545 3.089560 3.062954 2.532212 0.000000 3.350346 5.620058 2.544033 6.341696 3.962796 7.540037 2.198214 2.856699 1.108198 4.287708 2.188273 5.333934 3.091039 2.524346 2.648671 3.215455 1.780115 0.000000 5.617718 3.350822 6.345968 2.543569 7.543463 3.962613 2.856966 2.198310 4.287825 1.108193 5.334562 2.188367 3.215726 2.649000 2.524384 3.091094 4.779824 4.499299 0.000000 5.136573 2.878572 6.395756 3.053558 7.537014 4.329393 2.746068 2.173228 4.194525 1.108731 5.144005 2.142893 2.532420 3.063169 3.089475 2.536298 4.384243 4.779674 1.780267 0.000000 3.240434 7.842592 1.021016 8.517546 2.076397 9.759805 3.947637 5.014870 2.626110 6.361481 2.113440 7.536569 4.515508 4.000717 4.887458 5.337406 3.186367 2.261110 6.449185 6.692996 0.000000 7.840575 3.240480 8.518626 1.021025 9.760760 2.076374 5.013748 3.945328 6.358895 2.626318 7.535434 2.113464 5.338448 4.886142 3.995648 4.513764 6.690619 6.444782 2.260548 3.190068 8.521106 0.000000 2.827778 9.411191 2.023135 10.256951 1.030380 11.562338 5.298814 6.656267 4.152403 7.856015 2.753080 9.161609 5.295690 5.449606 6.918049 6.813358 4.437961 4.467707 8.039502 7.815927 2.752395 10.263067 0.000000 2.845485 9.398124 2.023272 9.861035 1.030341 11.229024 5.019850 6.484998 4.182717 7.508341 2.770562 8.927493 5.089344 4.822829 6.702961 6.907097 4.844892 4.402042 7.462605 7.502171 2.749565 9.703104 1.687256 0.000000 9.407544 2.820148 10.253610 2.022879 11.559320 1.030382 6.652306 5.293634 7.850633 4.149137 9.157556 2.748491 6.810843 6.914697 5.442934 5.290007 7.810093 8.032987 4.465148 4.436836 10.258669 2.753484 11.896670 11.647020 0.000000 9.399371 2.852733 9.862273 2.023395 11.230235 1.030343 6.486491 5.021126 7.508514 4.185774 8.928433 2.774809 6.910101 6.704007 4.821941 5.091251 7.502602 7.461184 4.404030 4.849617 9.703198 2.748333 11.651209 11.393009 1.687251 0.000000 C6H14N4O2 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 0 160.08979999999997 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,11.1,12.1/rA:26O1O1NNNNCCCCC3C3HHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s8;s1s3s9;s2s4s10;s7;s7;s8;s8;s9;s9;s10;s10;s3;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 3.9199923 0.2165572 0.2165148 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= 5050 NPrTT= 25494 LenC2= 4360 LenP2D= 14580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.43D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 142 142 142 142 142 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -605.371705172524 -605.104172224350 0.267532948174 -605.610276221595 -0.506103997245 -605.689945672481 -0.079669450886 -605.702023385424 -0.012077712943 -605.704699689233 -0.002676303809 -605.704859502874 -0.000159813641 -605.704871225477 -0.000011722603 -605.704911608649 -0.000040383171 -605.704910736688 0.000000871960 -605.704911822989 -0.000001086301 -605.704911847913 -0.000000024924 -605.704911853800 -0.000000005887 -605.704911854338 -0.000000000538 -605.704911854341 -0.000000000004 -605.704911854355 -0.000000000014 -605.704911854 16 6.028765224943e+02 -2.762582531903e+03 8.807039199211e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453447. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.86D-15 1.23D-09 XBig12= 1.12D+02 4.34D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.86D-15 1.23D-09 XBig12= 5.38D+01 1.62D+00. 78 vectors produced by pass 2 Test12= 5.86D-15 1.23D-09 XBig12= 1.18D-01 4.94D-02. 78 vectors produced by pass 3 Test12= 5.86D-15 1.23D-09 XBig12= 5.53D-05 8.79D-04. 41 vectors produced by pass 4 Test12= 5.86D-15 1.23D-09 XBig12= 6.34D-09 7.54D-06. 3 vectors produced by pass 5 Test12= 5.86D-15 1.23D-09 XBig12= 3.84D-13 5.89D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 356 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.098 -2.810 84.469 0.007 -0.029 81.475 170.312 -2.478 158.287 -0.024 0.022 158.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT769.500S 2017-05-31T01:33:58.000+02:00 -18.73606 -18.73603 -14.05363 -14.05361 -14.02297 -14.02297 -10.00296 -10.00294 -9.91386 -9.91383 -9.90028 -9.90019 -0.95652 -0.95649 -0.89232 -0.89231 -0.75258 -0.74644 -0.72398 -0.67941 -0.60952 -0.55868 -0.54137 -0.52636 -0.47854 -0.47331 -0.46490 -0.46475 -0.44202 -0.43265 -0.42771 -0.39199 -0.37330 -0.36637 -0.34828 -0.34354 -0.32040 -0.31500 -0.30623 -0.29865 -0.28759 -0.22882 -0.22858 -0.21971 -0.21943 -0.20650 -0.20512 -0.02716 -0.02582 0.04552 0.04781 0.05755 0.06404 0.08462 0.10652 0.11261 0.11867 0.12719 0.13023 0.13821 0.13957 0.14992 0.16362 0.16649 0.17363 0.18147 0.19019 0.20877 0.21480 0.22671 0.22700 0.24573 0.26531 0.28690 0.28724 0.31514 0.32106 0.34369 0.35482 0.36815 0.37713 0.37732 0.38334 0.40405 0.40540 0.42399 0.43916 0.44351 0.45913 0.47099 0.48236 0.49031 0.49483 0.49681 0.51068 0.51321 0.52562 0.55501 0.59363 0.59665 0.63243 0.63289 0.64353 0.69852 0.76911 0.77042 0.78513 0.82453 0.83365 0.84549 0.85884 0.87559 0.91541 0.92086 0.92911 0.92930 0.94103 0.96135 0.97768 0.98650 0.99118 0.99707 1.04952 1.06834 1.10461 1.14157 1.17156 1.20365 1.22955 1.26744 1.35635 1.38433 1.41409 1.48490 1.68227 1.68246 22.39057 22.47158 22.54951 22.60837 22.65315 22.66988 31.39138 31.39215 31.45613 31.46341 41.55216 41.55407 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 26 O O N N N N C C C C C C H H H H H H H H H H H H H H -0.264831 -0.264892 -0.384135 -0.384056 -0.504934 -0.504902 -0.356482 -0.356527 -0.520595 -0.520257 0.220289 0.220108 0.237356 0.198061 0.197998 0.237299 0.239470 0.206815 0.206670 0.239281 0.318871 0.318903 0.304853 0.305385 0.304982 0.305269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N C C C C C C -0.264831 -0.264892 -0.065264 -0.065153 0.105304 0.105349 0.078935 0.078770 -0.074310 -0.074306 0.220289 0.220108 0.00000 -1.50761106e-03 -2.34684915e-02 -1.26115108e+00 1.38097514e+02 -2.81015115e+00 8.44685597e+01 7.49943487e-03 -2.86343842e-02 8.14751919e+01 -21.0972 -0.0008 -0.0008 0.0000 2.6001 3.8087 23.6094 30.8191 33.6862 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 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|A|A|A 23.5540 27.3304 33.5318 62.4090 91.8286 109.7333 132.8631 136.5349 143.7512 201.4316 202.2713 234.1114 255.2335 303.6973 342.2543 415.1029 435.9877 546.5395 554.9690 612.4184 633.5685 711.3336 728.8884 735.7272 778.3078 781.3686 792.1850 896.1059 934.5448 945.7269 1025.8992 1044.5699 1053.6546 1077.6501 1091.8707 1139.2914 1160.0164 1227.3877 1230.3666 1250.5823 1270.8562 1279.4566 1285.0962 1288.4212 1298.1633 1326.2098 1351.1754 1358.4694 1437.5746 1439.4563 1442.2231 1445.5388 1469.2340 1483.5894 1619.4878 1621.2024 1679.5743 1679.8429 2972.1850 2973.2318 2976.6777 2983.5184 3020.9981 3024.9993 3042.4147 3064.7607 3391.2704 3391.3042 3505.3976 3505.4484 3549.2262 3549.3160 5.5222 3.3557 5.0713 4.8306 2.8155 1.9909 1.3915 1.5566 2.1123 4.4108 2.2712 2.7736 3.4818 4.1005 4.7288 3.5506 3.2277 1.6022 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