Gaussian 09 GINC-KIMIK2031 CBGUSER 000086822 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.0838 0 1 AuxInfo=1/0/N:7,6,11,9,10,8,4,5,3,2,1/rA:25OOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s1;s4;s6;s1s5;s3s4;s3s5;s2s7;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3004.inp" -scrdir="/scratch/" chk=000086822.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 000086822 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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 R26 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 5 8 4 11 9 10 6 9 12 8 10 13 7 14 15 11 16 17 18 19 20 21 22 23 24 25 1.4203 1.4334 1.4376 1.4354 1.4189 1.4221 1.5189 1.5164 1.0973 1.4847 1.5138 1.0802 1.508 1.0969 1.0936 1.514 1.0965 1.0931 1.0824 1.0821 1.0973 1.0968 1.0967 1.0958 1.0937 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 4 9 2 2 2 6 6 9 1 1 8 8 10 4 4 4 7 7 14 6 6 6 11 11 16 1 1 5 5 18 3 3 3 4 4 20 3 3 3 5 5 22 2 2 2 7 7 24 2 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 10 6 9 12 9 12 12 10 13 10 13 13 7 14 15 14 15 15 11 16 17 16 17 17 18 19 18 19 19 4 20 21 20 21 21 5 22 23 22 23 23 7 24 25 24 25 25 108.431 111.6281 106.1704 109.843 107.7199 113.5145 109.3962 109.9815 113.4513 119.4737 120.1486 119.0525 114.3593 101.4923 111.0983 113.027 109.5568 113.2707 108.2896 101.9232 109.8262 113.7766 109.9632 112.9853 108.2416 117.3948 117.4332 118.2691 119.2807 114.7155 108.9114 110.2775 110.2572 110.3842 109.6691 107.3316 109.0102 109.5141 109.9681 110.5738 109.0829 108.6817 106.9579 109.703 107.6657 112.576 111.2012 108.6118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 D61 11 11 11 4 4 4 10 10 10 9 9 9 2 2 2 9 9 9 12 12 12 2 2 2 6 6 6 12 12 12 10 10 13 13 1 1 1 8 8 8 13 13 13 4 4 4 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 11 11 11 9 9 9 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 9 12 7 24 25 4 20 21 5 22 23 7 14 15 7 14 15 7 14 15 3 20 21 3 20 21 3 20 21 18 19 18 19 3 22 23 3 22 23 3 22 23 11 16 17 11 16 17 11 16 17 2 24 25 2 24 25 2 24 25 -15.4647 -138.5768 101.6422 -9.2143 -131.5933 110.3835 179.9994 -58.7292 59.6222 179.9948 -58.9118 60.4507 33.6474 -82.7489 155.2805 154.418 38.0216 -83.9489 -82.3328 161.2709 39.3003 178.2167 57.0105 -61.0442 59.5374 -61.6688 -179.7236 -63.3904 175.4034 57.3486 -152.7845 -5.0262 -2.5249 145.2333 126.2221 5.778 -113.6861 59.5297 -60.9143 179.6215 -92.0438 147.5122 28.048 -37.7442 78.811 -159.6923 79.775 -163.6697 -42.1731 -159.2076 -42.6524 78.8443 30.002 150.566 -87.2928 -86.4538 34.1101 156.2514 152.493 -86.9431 35.1981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 150 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= 4465 NPrTT= 22428 LenC2= 4144 LenP2D= 14248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.19D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00380 0.00677 0.00784 0.01132 0.01440 0.02269 0.02972 0.03202 0.03400 0.04156 0.04442 0.04863 0.05215 0.05479 0.05546 0.05564 0.05780 0.05954 0.06020 0.06418 0.06797 0.06923 0.07570 0.08112 0.09719 0.11050 0.11090 0.11326 0.11634 0.12492 0.13277 0.13736 0.14306 0.15810 0.16041 0.16087 0.19582 0.19859 0.21620 0.21795 0.23324 0.24576 0.27546 0.28259 0.30581 0.30723 0.31132 0.31254 0.33230 0.33968 0.34007 0.34034 0.34064 0.34075 0.34132 0.34217 0.34375 0.34412 0.34480 0.35303 0.35599 0.35788 0.35943 0.38034 0.38744 0.39432 0.42530 0.43503 RFO step: Lambda=-7.43224367D-08. 1 2 3 0.00238305 0.00000397 0.00000000 0.00000241 0.00000034 0.00000034 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 R26 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 A43 A44 A45 A46 A47 A48 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 D56 D57 D58 D59 D60 D61 2.85814 2.86026 2.82202 2.80946 2.77851 2.77312 2.91957 2.89136 2.09408 2.82597 2.85945 2.07384 2.92995 2.09099 2.08124 2.91504 2.08870 2.08547 2.07191 2.07367 2.10188 2.09899 2.10078 2.10241 2.08538 2.09657 1.89453 1.95617 1.85286 1.86872 1.88447 2.01161 1.93330 1.90716 1.99825 1.99246 2.11596 2.07014 2.01501 1.79357 1.91924 1.95730 1.92611 1.97904 1.88763 1.78145 1.92590 1.97004 1.92722 1.96534 1.89257 2.00430 2.00217 2.08717 2.07702 2.02438 1.86712 1.93258 1.92775 1.92288 1.92020 1.89353 1.86819 1.93648 1.92522 1.92340 1.92402 1.88693 1.84550 1.87525 1.90607 1.98656 1.94187 1.90534 -0.13091 -2.28849 1.94299 -0.29305 -2.42056 1.79806 3.10837 -1.07919 1.01874 3.10552 -1.07849 1.01206 0.49629 -1.55453 2.62765 2.56163 0.51081 -1.59019 -1.54518 2.68719 0.58618 -3.05979 1.12156 -0.96531 1.16692 -0.93491 -3.02178 -1.02301 -3.12484 1.07147 -2.69193 -0.02177 0.00629 2.67645 2.88788 0.78037 -1.30107 1.68332 -0.42418 -2.50563 -1.02803 -3.13554 1.06620 -0.65818 1.39044 -2.77213 1.38777 -2.84681 -0.72619 -2.77476 -0.72615 1.39447 0.59306 2.64735 -1.47437 -1.45461 0.59968 2.76115 2.71026 -1.51863 0.64283 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 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 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00047 0.00007 0.00023 0.00005 -0.00001 0.00009 0.00004 -0.00005 -0.00005 0.00000 0.00004 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00004 -0.00002 -0.00011 0.00003 0.00011 0.00001 -0.00017 -0.00031 0.00016 0.00020 0.00043 -0.00016 0.00024 -0.00009 -0.00030 0.00007 -0.00007 0.00000 -0.00003 -0.00002 0.00004 -0.00002 0.00003 -0.00009 -0.00002 -0.00001 0.00011 0.00000 -0.00020 0.00003 -0.00004 0.00014 0.00003 0.00008 -0.00013 -0.00020 0.00019 0.00004 -0.00023 0.00010 0.00003 0.00013 -0.00001 -0.00002 -0.00009 -0.00021 0.00001 0.00010 0.00001 0.00016 0.00107 0.00138 0.00123 -0.00102 -0.00097 -0.00105 0.00077 0.00058 0.00059 0.00217 0.00224 0.00231 -0.00069 -0.00066 -0.00067 -0.00079 -0.00076 -0.00077 -0.00064 -0.00061 -0.00061 -0.00111 -0.00111 -0.00115 -0.00106 -0.00106 -0.00110 -0.00120 -0.00120 -0.00124 0.00048 0.00080 0.00000 0.00033 0.00127 0.00121 0.00116 0.00075 0.00070 0.00065 0.00117 0.00112 0.00106 0.00008 0.00005 0.00015 0.00002 0.00000 0.00010 0.00004 0.00001 0.00011 0.00056 0.00030 0.00060 0.00055 0.00029 0.00059 0.00043 0.00017 0.00047 -0.00007 0.00001 0.00003 -0.00005 0.00001 0.00007 -0.00005 -0.00002 -0.00003 0.00000 -0.00010 -0.00002 0.00000 -0.00001 0.00001 -0.00026 0.00000 0.00002 -0.00005 -0.00001 -0.00002 -0.00002 -0.00005 -0.00005 0.00000 0.00000 0.00002 -0.00009 0.00006 0.00019 -0.00020 -0.00001 -0.00002 -0.00001 -0.00024 0.00005 0.00013 -0.00015 0.00010 0.00015 0.00012 -0.00004 0.00008 -0.00007 -0.00022 0.00002 0.00007 0.00007 -0.00006 0.00004 -0.00012 -0.00012 -0.00029 0.00007 0.00002 0.00014 -0.00002 -0.00001 -0.00005 0.00008 0.00001 -0.00001 0.00008 -0.00007 -0.00014 -0.00003 0.00010 0.00006 -0.00017 -0.00001 0.00017 0.00012 -0.00001 -0.00009 0.00180 0.00167 0.00170 -0.00160 -0.00165 -0.00162 0.00035 0.00043 0.00039 0.00077 0.00074 0.00069 -0.00129 -0.00152 -0.00130 -0.00102 -0.00125 -0.00103 -0.00107 -0.00130 -0.00108 0.00003 0.00000 -0.00004 -0.00017 -0.00019 -0.00024 -0.00011 -0.00014 -0.00019 -0.00054 0.00004 -0.00033 0.00024 0.00003 0.00009 -0.00003 0.00009 0.00015 0.00003 -0.00005 0.00001 -0.00011 0.00028 0.00025 0.00019 0.00054 0.00050 0.00044 0.00027 0.00024 0.00018 0.00076 0.00070 0.00066 0.00070 0.00064 0.00060 0.00087 0.00081 0.00077 -0.00011 0.00047 0.00010 0.00017 0.00006 0.00006 0.00003 0.00003 -0.00008 -0.00005 -0.00010 0.00002 0.00000 -0.00003 -0.00001 -0.00028 -0.00002 0.00001 -0.00007 -0.00003 -0.00001 -0.00004 -0.00002 -0.00005 -0.00004 -0.00002 -0.00009 -0.00006 0.00017 0.00020 -0.00037 -0.00032 0.00013 0.00018 0.00019 -0.00010 0.00037 -0.00025 -0.00020 0.00022 0.00006 -0.00004 0.00005 -0.00008 -0.00018 -0.00001 0.00010 -0.00003 -0.00008 0.00003 -0.00001 -0.00012 -0.00050 0.00010 -0.00002 0.00028 0.00001 0.00007 -0.00019 -0.00013 0.00020 0.00003 -0.00015 0.00002 -0.00011 0.00010 0.00009 0.00005 -0.00026 -0.00022 0.00018 0.00022 0.00000 0.00007 0.00287 0.00305 0.00292 -0.00262 -0.00262 -0.00267 0.00112 0.00101 0.00098 0.00295 0.00299 0.00299 -0.00199 -0.00218 -0.00197 -0.00181 -0.00201 -0.00180 -0.00171 -0.00191 -0.00170 -0.00108 -0.00110 -0.00119 -0.00123 -0.00125 -0.00134 -0.00131 -0.00134 -0.00142 -0.00007 0.00084 -0.00033 0.00058 0.00130 0.00130 0.00113 0.00085 0.00085 0.00068 0.00112 0.00113 0.00095 0.00036 0.00030 0.00034 0.00056 0.00050 0.00054 0.00031 0.00025 0.00029 0.00132 0.00100 0.00127 0.00125 0.00093 0.00119 0.00130 0.00098 0.00125 2.85803 2.86074 2.82212 2.80964 2.77857 2.77318 2.91960 2.89139 2.09401 2.82592 2.85935 2.07386 2.92995 2.09096 2.08123 2.91476 2.08868 2.08548 2.07184 2.07363 2.10186 2.09895 2.10076 2.10236 2.08534 2.09655 1.89445 1.95611 1.85302 1.86892 1.88410 2.01128 1.93344 1.90734 1.99844 1.99236 2.11633 2.06989 2.01481 1.79379 1.91929 1.95726 1.92616 1.97896 1.88745 1.78144 1.92600 1.97002 1.92713 1.96537 1.89256 2.00419 2.00167 2.08726 2.07699 2.02466 1.86713 1.93265 1.92756 1.92275 1.92039 1.89356 1.86804 1.93651 1.92512 1.92350 1.92410 1.88698 1.84524 1.87502 1.90625 1.98678 1.94187 1.90541 -0.12804 -2.28544 1.94592 -0.29567 -2.42319 1.79539 3.10949 -1.07817 1.01972 3.10847 -1.07550 1.01505 0.49430 -1.55671 2.62568 2.55982 0.50880 -1.59199 -1.54689 2.68528 0.58449 -3.06087 1.12046 -0.96650 1.16569 -0.93616 -3.02312 -1.02433 -3.12618 1.07005 -2.69199 -0.02093 0.00596 2.67702 2.88917 0.78168 -1.29994 1.68417 -0.42333 -2.50495 -1.02691 -3.13441 1.06716 -0.65782 1.39074 -2.77179 1.38832 -2.84631 -0.72565 -2.77445 -0.72590 1.39476 0.59438 2.64835 -1.47311 -1.45336 0.60061 2.76234 2.71157 -1.51765 0.64408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.007946 0.002384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.316086e-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 R26 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 5 8 4 11 9 10 6 9 12 8 10 13 7 14 15 11 16 17 18 19 20 21 22 23 24 25 1.5125 1.5136 1.4934 1.4867 1.4703 1.4675 1.545 1.53 1.1081 1.4954 1.5132 1.0974 1.5505 1.1065 1.1013 1.5426 1.1053 1.1036 1.0964 1.0973 1.1123 1.1107 1.1117 1.1125 1.1035 1.1095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A43 A44 A45 A46 A47 A48 4 9 2 2 2 6 6 9 1 1 8 8 10 4 4 4 7 7 14 6 6 6 11 11 16 1 1 5 5 18 3 3 3 4 4 20 3 3 3 5 5 22 2 2 2 7 7 24 2 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 10 6 9 12 9 12 12 10 13 10 13 13 7 14 15 14 15 15 11 16 17 16 17 17 18 19 18 19 19 4 20 21 20 21 21 5 22 23 22 23 23 7 24 25 24 25 25 108.5488 112.0805 106.161 107.0699 107.9721 115.2566 110.7702 109.2722 114.4914 114.1595 121.2355 118.6102 115.4517 102.7638 109.9642 112.1449 110.3581 113.3906 108.1531 102.0694 110.3458 112.8752 110.4215 112.6056 108.4363 114.8381 114.7156 119.5859 119.0042 115.9886 106.9779 110.7287 110.4519 110.1728 110.0192 108.4911 107.0392 110.9524 110.3072 110.2028 110.2381 108.1132 105.7392 107.4437 109.2097 113.8214 111.2612 109.1679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 D57 D58 D59 D60 11 11 11 4 4 4 10 10 10 9 9 9 2 2 2 9 9 9 12 12 12 2 2 2 6 6 6 12 12 12 10 10 13 13 1 1 1 8 8 8 13 13 13 4 4 4 14 14 14 15 15 15 6 6 6 16 16 16 17 17 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 11 11 11 9 9 9 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 6 9 12 7 24 25 4 20 21 5 22 23 7 14 15 7 14 15 7 14 15 3 20 21 3 20 21 3 20 21 18 19 18 19 3 22 23 3 22 23 3 22 23 11 16 17 11 16 17 11 16 17 2 24 25 2 24 25 2 24 -7.5008 -131.1208 111.3253 -16.7905 -138.6881 103.0215 178.0967 -61.8328 58.3695 177.9334 -61.7931 57.9867 28.4353 -89.0679 150.5534 146.7707 29.2675 -91.1112 -88.5322 153.9646 33.5858 -175.3131 64.2609 -55.3081 66.8598 -53.5662 -173.1351 -58.6144 -179.0404 61.3907 -154.236 -1.2476 0.3606 153.349 165.4631 44.7121 -74.5459 96.4472 -24.3038 -143.5618 -58.902 -179.6529 61.089 -37.7107 79.6663 -158.8312 79.5131 -163.1099 -41.6074 -158.982 -41.6051 79.8974 33.9797 151.6818 -84.4754 -83.3429 34.3592 158.202 155.2867 -87.0112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:7,6,11,9,10,8,4,5,3,2,1/rA:25OOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s1;s4;s6;s1s5;s3s4;s3s5;s2s7;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.994805 0.000000 3.469715 3.651165 0.000000 5.791863 1.437564 2.389007 0.000000 1.420251 6.027698 2.390920 4.774809 0.000000 6.292203 2.364282 2.917896 1.518896 5.068984 0.000000 7.745867 2.370693 4.339481 2.343904 6.559891 1.508021 0.000000 1.433427 6.528418 3.019688 5.193246 1.484663 5.545225 6.958460 0.000000 4.640389 2.417847 1.418873 1.516402 3.675388 2.538589 3.701569 4.352031 0.000000 2.453576 4.766280 1.422098 3.677668 1.513819 4.237751 5.672751 2.598745 2.350104 0.000000 8.064893 1.435395 4.608847 2.330608 6.965284 2.347265 1.513981 7.481159 3.548419 5.813891 0.000000 5.779648 2.056914 2.674600 1.097304 4.921823 2.148985 2.759676 5.021285 2.154240 3.996793 2.910953 0.000000 2.166507 6.504314 2.956270 5.250762 1.080235 5.263781 6.770322 2.220082 4.218870 2.192607 7.287611 5.526549 0.000000 6.298382 2.819940 3.024189 2.170207 4.977689 1.096927 2.141221 5.716709 2.661382 4.118740 2.739791 3.052044 4.998205 0.000000 5.965954 3.309430 2.896931 2.191457 4.748712 1.093593 2.184756 5.030326 3.026954 4.230735 3.325879 2.411042 4.893139 1.775418 0.000000 8.012396 2.845049 4.730389 2.728910 6.916767 2.144281 1.096451 7.089264 4.211435 6.133446 2.151244 2.700444 7.209989 3.037770 2.427769 0.000000 8.453730 3.303880 5.100104 3.328239 7.187013 2.190444 1.093058 7.659218 4.549843 6.377632 2.186173 3.818071 7.252145 2.428956 2.699820 1.774061 0.000000 2.157305 7.309757 3.833339 5.918356 2.213115 6.058563 7.451792 1.082364 5.222466 3.527900 8.143393 5.709995 2.522221 6.227800 5.386015 7.527645 8.067558 0.000000 2.157546 6.039011 2.870119 4.735145 2.224135 5.266313 6.575923 1.082133 4.054352 2.799857 7.046022 4.370703 3.113034 5.628869 4.774478 6.582689 7.377000 1.822625 0.000000 5.053489 2.658497 2.072784 2.159328 4.000197 2.812684 3.910121 4.965425 1.097302 2.606194 3.608371 3.066797 4.345736 2.509200 3.474670 4.648250 4.583997 5.815922 4.858775 0.000000 4.676852 2.678940 2.072187 2.149935 4.004037 3.477305 4.450167 4.555781 1.096850 2.612669 4.036478 2.468002 4.732094 3.702261 3.971339 4.843642 5.384524 5.535357 4.124137 1.767553 0.000000 2.482593 4.917902 2.065673 3.991429 2.158977 4.867525 6.200374 2.901068 2.596687 1.096683 6.138944 4.185462 3.037268 4.863068 4.957103 6.597717 7.010119 3.954384 2.881020 2.953102 2.375011 0.000000 3.129600 4.922400 2.070594 4.006048 2.139388 4.416358 5.826155 3.497418 2.615249 1.095764 5.876359 4.571688 2.369252 4.028090 4.560886 6.455636 6.413850 4.320246 3.853609 2.388807 2.987065 1.781362 0.000000 8.929299 2.077261 5.514110 3.144193 7.896741 3.291531 2.181653 8.307845 4.424080 6.738215 1.093673 3.452337 8.281773 3.801605 4.157034 2.384596 2.738041 8.973697 7.775809 4.572520 4.742693 6.968466 6.864932 0.000000 8.424866 2.052690 4.995986 2.979647 7.265594 2.830628 2.165749 7.967034 3.883745 6.058206 1.095071 3.782571 7.484382 2.795366 3.881771 3.041186 2.415930 8.643448 7.648443 3.621445 4.418867 6.428344 5.919875 1.777574 0.000000 3.6518068 0.3992216 0.3806238 -9.94327 -9.94023 -9.93553 -9.93205 -9.89490 -9.89095 -1.01626 -0.96414 -0.95299 -0.72539 -0.71045 -0.66458 -0.60010 -0.59700 -0.54485 -0.53553 -0.51733 -0.46938 -0.46496 -0.44248 -0.44205 -0.42914 -0.41593 -0.38990 -0.38488 -0.36994 -0.35353 -0.34511 -0.33500 -0.31371 -0.30397 -0.29266 -0.27420 -0.26626 -0.26450 -0.22158 -0.20719 -0.19379 0.02829 0.05913 0.07591 0.08721 0.09598 0.10481 0.10871 0.11581 0.12136 0.12853 0.13565 0.14271 0.15482 0.16176 0.16976 0.17018 0.19018 0.19594 0.20828 0.21393 0.21993 0.22790 0.23138 0.24202 0.25961 0.26342 0.26819 0.27625 0.29445 0.30443 0.31241 0.32588 0.32988 0.33739 0.35166 0.35568 0.36249 0.37386 0.39002 0.39644 0.41731 0.42580 0.42881 0.44278 0.44537 0.47219 0.48654 0.51002 0.53020 0.57612 0.60582 0.70297 0.72924 0.77973 0.81094 0.86128 0.86777 0.87148 0.89647 0.91360 0.92078 0.94344 0.94691 0.95731 0.99011 1.00122 1.02994 1.03915 1.06568 1.09508 1.11031 1.13313 1.15443 1.16451 1.17883 1.19640 1.21111 1.25521 1.27249 1.33370 1.41369 1.63425 1.78421 1.80977 22.42002 22.47652 22.53243 22.55737 22.59534 22.60666 22.63931 22.68267 41.49382 41.54646 41.57226 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 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0.03818 -0.11301 -0.00090 -1.00339 -0.38608 -0.55061 -0.27550 0.63512 -0.04720 -0.63395 0.22917 1.61415 0.84500 -0.00479 0.21419 -0.07695 0.20518 0.94237 -0.35567 0.78369 -0.08392 -0.47666 -0.09181 -0.52970 0.23719 -0.03692 0.19562 0.43331 0.19901 -1.11995 -0.28543 -0.94050 0.12554 0.55385 -0.73118 -0.94094 -0.68595 0.02410 -0.06159 -0.36965 0.13390 1.23565 -1.15790 1.08897 -0.05760 0.67112 -0.35768 -0.01782 1.56679 0.07247 -0.98435 -0.89079 -0.10008 0.14412 -0.10392 -0.27405 -0.00881 -0.06895 0.11293 -0.03452 0.02402 -0.03625 0.04062 -0.05719 0.00504 -0.01136 0.02208 0.00000 0.00002 -0.00014 -0.00003 0.00000 -0.00001 -0.00012 -0.00011 -0.00044 -0.00022 -0.00007 0.00018 0.00902 0.01970 0.00821 -0.04786 -0.05359 0.02313 0.06337 0.04485 -0.06223 0.06899 -0.00755 -0.08489 -0.04102 0.00045 0.08841 -0.00247 0.07887 -0.01498 -0.13255 -0.10818 0.03363 -0.01274 0.02818 -0.01379 0.09756 -0.03784 -0.02116 -0.00028 -0.00920 -0.02837 0.13471 -0.00053 -0.00045 0.00797 -0.00425 0.00402 -0.00585 0.00903 0.00254 -0.04078 0.00662 0.02316 0.01707 0.06935 -0.01919 -0.00542 -0.04716 -0.05995 -0.03754 -0.05846 0.00768 -0.02590 -0.00845 -0.01382 0.04323 -0.02082 -0.01630 0.06334 0.02562 0.04094 0.00338 0.02258 0.09904 -0.02493 -0.00104 0.00580 -0.01934 0.01114 -0.05693 0.01244 0.05443 -0.02680 0.00561 -0.01771 -0.02948 -0.02386 -0.00375 0.03567 -0.08733 0.01726 -0.03608 -0.04162 -0.10751 0.05104 -0.03222 -0.07092 0.02633 -0.14384 0.25266 0.00263 0.16047 -0.22336 0.08220 0.09156 0.34524 0.32573 -0.11639 -0.06209 -0.16556 -0.01930 0.83133 -0.21706 0.68172 0.00138 0.26213 0.18279 0.34868 -0.13784 0.53030 0.07102 -0.14751 0.21857 -0.03377 0.14535 -0.18249 0.00597 0.02067 -0.01139 0.00415 -0.00728 0.00331 0.00185 -0.00059 -0.00055 -0.00006 0.01188 0.00008 -0.00021 -0.00016 0.00006 0.00005 0.00006 -0.00046 0.00111 0.00428 0.00016 -0.00057 -0.00155 -0.00298 -0.01212 -0.00759 -0.00048 -0.00858 0.00487 0.01714 0.00218 -0.01072 0.02901 -0.00117 -0.03532 -0.04518 -0.00284 0.05153 -0.01107 0.03708 -0.01902 -0.08527 -0.06327 0.01018 -0.01773 0.03464 -0.00869 0.09933 -0.03840 -0.01144 0.00999 -0.01150 -0.03286 0.22122 0.02656 -0.01350 0.32943 0.25398 -0.35220 -0.05275 0.03318 -0.46658 -0.46969 0.07941 0.52295 0.37036 0.65344 -0.07318 -0.21053 -0.87406 -0.84169 -0.47221 -0.64302 0.01661 -0.42528 -0.27498 0.04613 1.19021 -0.00096 -0.07673 -0.03573 0.00774 0.34968 -0.03290 0.06872 1.30453 0.12760 0.22944 0.31838 -0.70982 -0.39467 -0.33128 0.31611 -0.34449 -0.18394 -0.39639 -0.48078 -0.49425 -0.02119 -0.19700 0.26022 -1.11548 0.33787 0.18358 -0.37554 -0.24670 0.17346 -0.25083 -0.54385 0.07479 0.32093 -0.83784 -0.21542 -1.02059 1.06685 -0.40065 -0.21458 -1.24636 0.26124 0.34805 0.48667 0.50433 0.03555 -1.64656 0.46342 -1.01833 -0.06568 -0.51056 -0.05630 -0.22390 -0.79268 -0.85199 0.59260 0.77568 0.29121 -0.14021 0.20253 0.24727 -0.02086 -0.09638 0.09382 -0.04671 0.12489 -0.05675 -0.02411 -0.04223 -0.00961 0.01432 0.01163 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13259 0.85905 0.97184 0.93453 1.14056 1.14624 1.08643 0.34252 0.35276 0.29115 1.13229 0.85944 0.94118 0.89108 0.95666 1.15541 1.33614 0.16125 0.37551 0.44001 1.13228 0.85947 0.93749 0.89977 0.97544 1.15846 1.32131 0.14620 0.38786 0.44400 1.17438 0.81401 0.74794 0.51555 0.79478 0.83205 0.95316 -0.01267 0.05624 0.16527 1.17429 0.81407 0.76769 0.48823 0.80144 0.89247 0.92051 0.04483 0.07626 0.08556 1.17422 0.81421 0.72931 0.59901 0.87833 0.90664 0.91480 0.08440 0.18715 0.18144 1.17422 0.81423 0.72815 0.59851 0.87832 0.88890 0.93377 0.09942 0.11370 0.25816 1.17428 0.81425 0.76712 0.57874 0.86953 0.85272 0.92076 0.13744 0.11957 0.12733 1.17434 0.81409 0.75089 0.58244 0.79722 0.86559 0.96297 0.02758 0.12182 0.20644 1.17434 0.81413 0.75230 0.58969 0.78640 0.89429 0.94732 0.01412 0.12078 0.18030 1.17435 0.81421 0.74837 0.57700 0.82728 0.84471 0.94523 0.09636 0.08564 0.19244 0.52412 0.25839 0.52537 0.23456 0.51747 0.26600 0.51569 0.22811 0.51847 0.25381 0.51690 0.24379 0.52065 0.26178 0.51859 0.25045 0.51998 0.28503 0.52173 0.26508 0.51697 0.27228 0.52259 0.28216 0.52202 0.26001 0.52301 0.27874 1.6592 -2.0455 -1.1534 2.8753 -74.4053 -66.4528 -62.9364 -0.6782 -0.5024 -2.1390 -6.4739 1.4787 4.9951 -0.6782 -0.5024 -2.1390 82.5953 -1.9995 1.1523 -18.1989 -39.6264 -8.6347 -9.5295 -0.4024 0.2942 -0.4875 -3449.1598 -348.5580 -175.1412 88.4907 8.5099 2.5404 2.4403 5.1085 2.0365 -579.9213 -529.0562 -86.9909 -15.4266 -5.2875 2.2717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:7,6,11,9,10,8,4,5,3,2,1/rA:25OOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s1;s4;s6;s1s5;s3s4;s3s5;s2s7;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.370526 0.000000 3.769262 3.710282 0.000000 6.170242 1.493351 2.411784 0.000000 1.512462 6.093974 2.396757 4.800732 0.000000 6.670976 2.429274 3.040150 1.544968 5.197777 0.000000 8.191194 2.415367 4.489739 2.418536 6.727206 1.550463 0.000000 1.513586 6.941275 3.376002 5.649735 1.495437 6.210178 7.687230 0.000000 4.963441 2.431571 1.470325 1.530044 3.736086 2.597144 3.762374 4.695057 0.000000 2.544539 4.863613 1.467472 3.750059 1.513155 4.403104 5.857077 2.621598 2.436697 0.000000 8.430802 1.486704 4.706812 2.419280 7.070893 2.404923 1.542571 8.036679 3.559737 5.933059 0.000000 6.224334 2.116434 2.635488 1.108141 4.872529 2.197533 2.912130 5.451662 2.165234 4.004699 3.083196 0.000000 2.202398 6.335996 2.710251 4.967178 1.097431 5.029143 6.577738 2.238839 4.089519 2.218392 7.118416 5.109204 0.000000 6.477377 2.925512 3.091917 2.186010 5.055309 1.106502 2.195893 6.262485 2.668198 4.231341 2.807193 3.074775 4.792767 0.000000 6.455207 3.360142 3.075576 2.209679 4.944078 1.101346 2.229960 5.851011 3.136513 4.459280 3.388397 2.426970 4.641537 1.787921 0.000000 8.609427 2.865815 4.922674 2.822194 7.131701 2.194830 1.105293 7.924108 4.319029 6.363385 2.188841 2.895878 7.006510 3.096539 2.481028 0.000000 8.827674 3.369187 5.246508 3.398195 7.357123 2.225330 1.103581 8.411958 4.594755 6.555340 2.214980 3.966075 7.073737 2.474468 2.745075 1.791947 0.000000 2.210707 7.680051 4.124653 6.310277 2.248885 6.711850 8.180672 1.096409 5.525428 3.572865 8.694172 6.024107 2.562293 6.808767 6.189098 8.335062 8.859742 0.000000 2.209977 6.760978 3.509797 5.583192 2.243175 6.386663 7.779101 1.097338 4.635337 2.832044 7.984224 5.267346 3.165419 6.559752 6.116112 7.948919 8.608072 1.860287 0.000000 5.226628 2.713888 2.134635 2.179890 4.083213 2.815845 3.901537 5.256895 1.112266 2.726009 3.570755 3.092508 4.322648 2.457519 3.525536 4.685680 4.541796 6.117588 5.323396 0.000000 5.095456 2.635770 2.129999 2.176774 4.084573 3.541092 4.499736 4.810640 1.110736 2.693759 4.011770 2.513610 4.678384 3.714221 4.098199 4.950969 5.417153 5.734716 4.510842 1.804030 0.000000 2.704232 5.029149 2.134489 4.101607 2.165023 5.057016 6.403553 2.726593 2.728067 1.111685 6.276133 4.232767 3.122287 5.001125 5.203366 6.848779 7.204269 3.798506 2.523997 3.135398 2.509851 0.000000 2.931561 5.046799 2.127075 4.094627 2.166122 4.588201 6.005646 3.466945 2.688502 1.112546 5.989745 4.603916 2.585841 4.154975 4.793269 6.675431 6.581801 4.385992 3.791305 2.500819 3.035144 1.800731 0.000000 9.369874 2.100404 5.633719 3.256954 8.023895 3.370520 2.229882 8.899285 4.454827 6.871307 1.103535 3.678084 8.120252 3.883358 4.245474 2.449731 2.787448 9.550749 8.759941 4.550970 4.731906 7.116350 6.983814 0.000000 8.605676 2.127582 5.026109 3.030590 7.298248 2.866139 2.202638 8.401300 3.818449 6.097057 1.109458 3.909271 7.308172 2.836417 3.927942 3.092288 2.456277 9.110475 8.416612 3.493414 4.308122 6.482893 5.948471 1.803517 0.000000 3.8332365 0.3596811 0.3467319 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= 135 135 135 135 135 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 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= 4465 NPrTT= 22428 LenC2= 4107 LenP2D= 14033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.70D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -537.968119572653 -538.018023828217 -0.049904255564 -538.124567573701 -0.106543745484 -538.128727630210 -0.004160056508 -538.132289043930 -0.003561413721 -538.132414650362 -0.000125606431 -538.132423503988 -0.000008853626 -538.132424775750 -0.000001271762 -538.132597556891 -0.000172781141 -538.132597743164 -0.000000186273 -538.132597735678 0.000000007486 -538.132597751390 -0.000000015712 -538.132597751771 -0.000000000381 -538.132597751816 -0.000000000045 -538.132597751813 0.000000000003 -538.132597752 15 5.366533885609e+02 -2.529827777515e+03 8.194667861058e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.52787394e-01 -8.04746940e-01 -4.53783009e-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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.062480194 0.035023121 0.004058667 -0.002224364 0.028474611 0.007746854 0.002218335 -0.028855538 0.008780353 -0.020903037 -0.008948277 0.002896237 0.042593332 0.000691465 -0.013406718 -0.010283305 -0.011183184 -0.007018692 0.012468966 -0.012851597 0.004839242 0.019880890 -0.024648230 0.014206381 0.014612045 0.013041688 0.002838975 -0.011023200 -0.003538843 -0.003902177 0.023879064 0.001626349 -0.008609967 -0.005706360 -0.002914880 0.007981634 -0.008110910 -0.005760843 -0.010000473 -0.003979985 0.002321670 -0.005717273 -0.004059420 -0.002682088 0.000901284 0.002040061 -0.003891485 0.005173445 0.003481889 -0.003270696 -0.003938105 -0.007215492 -0.008382552 -0.000306559 0.004623436 0.004187563 0.007937579 0.005445899 0.003504762 -0.009697336 -0.001270206 0.009643369 0.005864022 -0.006501942 0.007666450 0.004396262 0.001513740 0.006251519 -0.010611486 0.005635972 0.002743530 0.004531099 0.005364787 0.001752114 -0.008943245 0.062480194 0.013601770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -538.152058655327 -538.152158914696 -0.000100259369 -538.152159191073 -0.000000276377 -538.152427727434 -0.000268536362 -538.152427471317 0.000000256117 -538.152428037300 -0.000000565983 -538.152428042838 -0.000000005538 -538.152428060650 -0.000000017812 -538.152428061103 -0.000000000453 -538.152428061162 -0.000000000059 -538.152428061175 -0.000000000013 -538.152428061 11 5.356122542906e+02 -2.491808867580e+03 8.012267767720e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 -18.775690 -18.769009 -18.753904 -9.958733 -9.952321 -9.950385 -9.946498 -9.942951 -9.939540 -9.904066 -9.900695 -0.963354 -0.938480 -0.923681 -0.715450 -0.702318 -0.661355 -0.605228 -0.591623 -0.539214 -0.533780 -0.514134 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22.552716 22.591009 22.599140 22.627815 22.658474 41.471208 41.525174 41.550666 29.118833 29.118198 29.118288 15.957066 15.958421 15.957636 15.959100 15.958127 15.959670 15.957572 15.957117 2.302876 2.448872 2.411733 1.645211 1.540568 1.775380 1.866808 1.620305 1.430606 1.428144 1.493587 1.321988 1.121859 1.262272 1.352650 1.200924 1.337384 1.237700 1.466711 1.356765 1.335723 1.286712 1.935682 1.317796 1.472770 1.169615 1.923271 1.884711 2.170600 2.261974 2.173148 2.231755 2.207599 2.015886 2.079311 1.450413 1.176057 1.222357 1.224184 1.320773 1.377398 1.085735 1.527959 1.275171 1.948268 1.504924 1.537672 1.352925 1.327453 1.426983 1.357302 1.253174 1.390012 1.397155 1.385498 1.395723 1.530620 1.226684 1.322428 1.853243 1.708172 1.671738 1.487533 1.413271 1.355577 1.654282 1.716132 2.131124 1.576942 1.723993 1.720279 1.719321 1.953161 2.629516 1.955396 2.384575 2.043069 2.198526 2.014603 1.922214 2.115984 1.624966 2.295493 2.383205 2.668702 2.574028 2.592344 2.826054 2.846787 2.796568 2.901071 2.817747 2.842785 2.913673 2.984595 2.954918 2.906426 3.037558 2.877481 2.665220 2.666589 2.664931 2.711383 2.675160 2.648924 2.698250 2.657284 2.830986 2.693383 2.858108 2.875958 2.784800 2.912110 5.071225 5.223431 5.052375 57.412155 57.412084 57.404766 57.400212 57.393640 57.387007 57.384760 57.369879 105.849915 105.846998 105.844990 5.356122542906D+02 PT998.900S 2017-06-17T15:21:51.000+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 O O O C C C C C C C C H H H H H H H H H H H H H H -0.257671 -0.248969 -0.262276 -0.040710 -0.065339 -0.469519 -0.487381 -0.361750 -0.303370 -0.273682 -0.305591 0.217498 0.240065 0.216530 0.256202 0.227720 0.239310 0.217574 0.230952 0.194992 0.213193 0.210752 0.195248 0.217973 0.198252 0.00000 -9.95039 -9.94650 -9.94295 -9.93954 -9.90407 -9.90070 -0.96335 -0.93848 -0.92368 -0.71545 -0.70232 -0.66136 -0.60523 -0.59162 -0.53921 -0.53378 -0.51413 -0.46131 -0.45017 -0.43526 -0.43114 -0.42290 -0.40648 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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 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 -18.77569 -18.76901 -18.75390 -9.95873 -9.95232 -9.95039 -9.94650 -9.94295 -9.93954 -9.90407 -9.90070 -0.96335 -0.93848 -0.92368 -0.71545 -0.70232 -0.66136 -0.60523 -0.59162 -0.53921 -0.53378 -0.51413 -0.46131 -0.45017 -0.43526 -0.43114 -0.42290 -0.40648 -0.38433 -0.37307 -0.35810 -0.34800 -0.34019 -0.33068 -0.31301 -0.30508 -0.29578 -0.27836 -0.27063 -0.26496 -0.21726 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0.11381 0.02804 0.05770 0.25432 -0.02036 -0.09386 0.09302 -0.05607 -0.11531 0.05415 0.03145 -0.03659 -0.00057 0.01129 0.00325 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13277 0.85893 0.97987 0.96420 1.00606 1.25489 1.03691 0.31485 0.44740 0.30850 1.13243 0.85934 0.94846 0.91206 0.95046 1.15886 1.28558 0.20156 0.39971 0.43166 1.13239 0.85938 0.94305 0.92039 0.94708 1.12806 1.33294 0.17155 0.39249 0.45977 1.17448 0.81401 0.74761 0.54555 0.78255 0.81334 0.93952 -0.00361 0.05448 0.16451 1.17443 0.81404 0.76669 0.51903 0.75734 0.90181 0.90115 0.00064 0.11054 0.09394 1.17430 0.81424 0.72832 0.61984 0.85746 0.90545 0.90213 0.08081 0.20331 0.17192 1.17430 0.81426 0.72758 0.61952 0.86148 0.87279 0.92851 0.11045 0.10290 0.24928 1.17442 0.81424 0.76723 0.59629 0.85420 0.91194 0.82592 0.12845 0.19563 0.08124 1.17444 0.81410 0.75168 0.60303 0.77120 0.85529 0.95449 0.02996 0.12092 0.20969 1.17442 0.81416 0.75093 0.60929 0.76166 0.88435 0.94665 0.00965 0.11563 0.19197 1.17446 0.81422 0.74774 0.60546 0.80388 0.85860 0.90897 0.10650 0.09556 0.17666 0.51767 0.26172 0.51557 0.24084 0.51348 0.27397 0.51280 0.24026 0.51400 0.25926 0.51236 0.25960 0.51380 0.26219 0.51326 0.26672 0.51330 0.28956 0.51406 0.27213 0.51213 0.28975 0.51268 0.28583 0.51650 0.26314 0.51618 0.28964 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 C C C C C C C C H H H H H H H H H H H H H H -0.304369 -0.280131 -0.287104 -0.032432 -0.039602 -0.457783 -0.461059 -0.349556 -0.284810 -0.258714 -0.292055 0.220607 0.243587 0.212554 0.246948 0.226740 0.228044 0.224007 0.220028 0.197141 0.213815 0.198123 0.201483 0.220357 0.194180 0.00000 7.76065223e-01 -6.42158397e-01 -8.81916025e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9726 -1.6322 -0.2242 2.5701 -73.7564 -66.1033 -64.7130 -1.0400 -9.1859 -1.3974 -5.5655 2.0876 3.4779 -1.0400 -9.1859 -1.3974 95.9449 2.9578 6.4864 -15.5601 -33.9584 25.7132 -7.4974 2.1242 1.4335 -5.6509 -3808.1800 -322.4223 -185.6032 98.9286 -187.6422 12.3961 -13.6319 -20.6276 -14.4737 -631.1491 -606.2886 -83.0625 -16.2246 -10.6878 -0.9334 0 -538.1524281 7.657E-9 2.729E-5 -4.1378144,1.5521021,2.5857123,-0.7732403,-6.8295073,-1.0389012 C01 [X(C8H14O3)] 0.7760652 -0.6421584 -0.0881916 @ 0.000013528 0.000028906 -0.000016064 0.000034354 -0.000046845 0.000078493 0.000030909 -0.000026369 0.000006247 -0.000025908 -0.000002943 -0.000042282 0.000028281 0.000038380 0.000005839 0.000019777 0.000056094 0.000015834 -0.000026038 0.000072116 0.000007392 0.000007390 -0.000081281 0.000048419 0.000020473 0.000008340 -0.000008124 -0.000079424 0.000033284 -0.000031915 -0.000016897 -0.000058184 -0.000021453 0.000002402 0.000017276 -0.000003690 -0.000021149 0.000006722 0.000004547 -0.000013783 -0.000029550 0.000001306 0.000003584 -0.000004533 -0.000004147 0.000002777 -0.000004949 -0.000004793 0.000010017 -0.000008009 0.000008281 0.000000793 0.000018320 -0.000025789 -0.000002472 0.000022179 -0.000031683 -0.000003968 0.000003364 0.000011340 -0.000004796 -0.000015048 -0.000000033 0.000003560 -0.000011989 -0.000012633 0.000016369 -0.000019066 0.000015108 -0.000001404 0.000013699 -0.000007549 0.000001628 -0.000009915 0.000007348 144.0838 AuxInfo=1/0/N:7,6,11,9,10,8,4,5,3,2,1/rA:25OOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s1;s4;s6;s1s5;s3s4;s3s5;s2s7;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000086822 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:7,6,11,9,10,8,4,5,3,2,1/rA:25OOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s1;s4;s6;s1s5;s3s4;s3s5;s2s7;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12906.inp" -scrdir="/scratch/" chk=000086822-Freq.chk nprocshared=8 mem=31GB #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 000086822 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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 (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| 0.000207 0.000058 0.107636 0.034542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.869809e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 616.8173856506 138 320 138 43 43 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 0 144.0838 AuxInfo=1/0/N:7,6,11,9,10,8,4,5,3,2,1/rA:25OOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s1;s4;s6;s1s5;s3s4;s3s5;s2s7;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.370526 0.000000 3.769262 3.710283 0.000000 6.170243 1.493351 2.411785 0.000000 1.512462 6.093974 2.396757 4.800733 0.000000 6.670976 2.429274 3.040151 1.544968 5.197777 0.000000 8.191194 2.415367 4.489740 2.418535 6.727206 1.550463 0.000000 1.513586 6.941275 3.376002 5.649735 1.495437 6.210179 7.687230 0.000000 4.963442 2.431571 1.470325 1.530044 3.736087 2.597145 3.762374 4.695058 0.000000 2.544540 4.863613 1.467472 3.750059 1.513155 4.403104 5.857077 2.621599 2.436697 0.000000 8.430802 1.486704 4.706812 2.419280 7.070893 2.404923 1.542571 8.036679 3.559737 5.933059 0.000000 6.224335 2.116433 2.635488 1.108141 4.872529 2.197533 2.912129 5.451663 2.165234 4.004699 3.083196 0.000000 2.202397 6.335997 2.710251 4.967178 1.097431 5.029144 6.577738 2.238839 4.089519 2.218393 7.118416 5.109204 0.000000 6.477377 2.925512 3.091917 2.186010 5.055309 1.106503 2.195894 6.262485 2.668198 4.231340 2.807193 3.074775 4.792768 0.000000 6.455207 3.360143 3.075576 2.209680 4.944078 1.101346 2.229961 5.851011 3.136513 4.459280 3.388398 2.426971 4.641536 1.787922 0.000000 8.609427 2.865815 4.922674 2.822194 7.131702 2.194830 1.105293 7.924109 4.319030 6.363385 2.188841 2.895878 7.006510 3.096540 2.481029 0.000000 8.827674 3.369187 5.246508 3.398195 7.357123 2.225329 1.103581 8.411958 4.594755 6.555340 2.214980 3.966074 7.073737 2.474468 2.745075 1.791947 0.000000 2.210706 7.680051 4.124653 6.310278 2.248884 6.711850 8.180672 1.096408 5.525428 3.572866 8.694172 6.024107 2.562292 6.808767 6.189098 8.335062 8.859742 0.000000 2.209977 6.760979 3.509796 5.583192 2.243175 6.386663 7.779101 1.097337 4.635337 2.832045 7.984224 5.267347 3.165419 6.559752 6.116112 7.948919 8.608072 1.860287 0.000000 5.226629 2.713888 2.134635 2.179891 4.083214 2.815845 3.901537 5.256896 1.112266 2.726010 3.570754 3.092508 4.322649 2.457518 3.525536 4.685680 4.541796 6.117589 5.323397 0.000000 5.095457 2.635770 2.129999 2.176775 4.084573 3.541093 4.499736 4.810641 1.110736 2.693759 4.011770 2.513610 4.678384 3.714221 4.098200 4.950969 5.417153 5.734717 4.510843 1.804031 0.000000 2.704233 5.029149 2.134489 4.101607 2.165024 5.057017 6.403553 2.726594 2.728067 1.111685 6.276133 4.232767 3.122288 5.001125 5.203367 6.848779 7.204269 3.798506 2.523998 3.135398 2.509851 0.000000 2.931561 5.046800 2.127076 4.094628 2.166122 4.588202 6.005647 3.466945 2.688502 1.112545 5.989746 4.603916 2.585841 4.154975 4.793269 6.675432 6.581801 4.385992 3.791305 2.500819 3.035144 1.800731 0.000000 9.369874 2.100404 5.633719 3.256954 8.023895 3.370519 2.229881 8.899286 4.454827 6.871307 1.103536 3.678084 8.120252 3.883358 4.245474 2.449731 2.787447 9.550749 8.759941 4.550970 4.731906 7.116350 6.983815 0.000000 8.605677 2.127582 5.026109 3.030590 7.298248 2.866139 2.202638 8.401300 3.818448 6.097057 1.109458 3.909271 7.308172 2.836417 3.927943 3.092289 2.456277 9.110475 8.416612 3.493414 4.308121 6.482893 5.948472 1.803517 0.000000 C8H14O3 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 0 144.0838 AuxInfo=1/0/N:7,6,11,9,10,8,4,5,3,2,1/rA:25OOOCCCCCCCCHHHHHHHHHHHHHH/rB:;;s2;s1;s4;s6;s1s5;s3s4;s3s5;s2s7;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.8332359 0.3596811 0.3467319 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= 4465 NPrTT= 22428 LenC2= 4107 LenP2D= 14033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.70D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -538.006150867779 -538.047153828667 -0.041002960888 -538.139452303485 -0.092298474818 -538.146069945161 -0.006617641675 -538.151834621786 -0.005764676625 -538.152367284837 -0.000532663051 -538.152378969092 -0.000011684255 -538.152380876359 -0.000001907267 -538.152357356193 0.000023520166 -538.152357401122 -0.000000044928 -538.152357467169 -0.000000066048 -538.152357488164 -0.000000020995 -538.152357489348 -0.000000001185 -538.152357489508 -0.000000000160 -538.152357489527 -0.000000000018 -538.152357489532 -0.000000000005 -538.152357490 16 5.356125238176e+02 -2.491809207340e+03 8.012269403821e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419072. IVT= 77896 IEndB= 77896 NGot= 4160749568 MDV= 4114673237 LenX= 4114673237 LenY= 4114653752 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= 9591 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= 4160749176 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348561. 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= 9591 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= 5.24D-15 1.28D-09 XBig12= 9.52D+01 2.82D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 2.49D+01 1.45D+00. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 1.05D-01 3.71D-02. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 3.90D-05 6.59D-04. 37 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 2.62D-09 5.24D-06. 3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 1.48D-13 3.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.361 0.465 80.465 5.025 0.924 79.518 161.164 -1.298 130.547 4.617 2.894 135.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT531.200S 2017-06-17T15:23:01.000+02:00 -18.77570 -18.76901 -18.75388 -9.95873 -9.95232 -9.95039 -9.94650 -9.94295 -9.93953 -9.90406 -9.90069 -0.96336 -0.93848 -0.92367 -0.71545 -0.70231 -0.66135 -0.60523 -0.59162 -0.53921 -0.53378 -0.51413 -0.46130 -0.45016 -0.43525 -0.43113 -0.42289 -0.40647 -0.38433 -0.37307 -0.35810 -0.34800 -0.34019 -0.33068 -0.31302 -0.30508 -0.29578 -0.27836 -0.27064 -0.26496 -0.21726 -0.21128 -0.19585 0.00679 0.03203 0.05901 0.07474 0.08892 0.09950 0.10300 0.10594 0.11025 0.11780 0.12301 0.13679 0.13849 0.14314 0.15292 0.15963 0.17237 0.18287 0.19197 0.19983 0.20724 0.21877 0.22852 0.23261 0.24740 0.25882 0.26786 0.28154 0.28786 0.29708 0.30201 0.31290 0.32371 0.32993 0.33629 0.34763 0.35136 0.36295 0.37642 0.39089 0.40563 0.41587 0.41916 0.43648 0.44013 0.44306 0.46549 0.49615 0.49968 0.56510 0.61302 0.68992 0.77896 0.78753 0.79183 0.85307 0.85666 0.85867 0.87011 0.90124 0.91524 0.94498 0.95086 0.96058 0.98766 1.00094 1.01613 1.02943 1.05124 1.08071 1.09354 1.09813 1.12877 1.15487 1.16161 1.18325 1.19869 1.24073 1.29894 1.33036 1.41456 1.59762 1.74270 1.76497 22.40064 22.45983 22.52018 22.55272 22.59101 22.59915 22.62781 22.65848 41.47120 41.52518 41.55069 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 C C C C C C C C H H H H H H H H H H H H H H -0.304373 -0.280201 -0.287158 -0.032342 -0.039571 -0.457920 -0.461005 -0.349524 -0.284629 -0.258802 -0.291960 0.220613 0.243591 0.212547 0.247001 0.226694 0.228012 0.223993 0.220024 0.197105 0.213800 0.198113 0.201501 0.220359 0.194133 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.304373 -0.280201 -0.287158 0.188271 0.204020 0.001627 -0.006300 0.094494 0.126276 0.140811 0.122533 0.00000 -7.77802592e-01 6.45745128e-01 2.22535869e-02 1.20360843e+02 4.65429032e-01 8.04649257e+01 5.02508741e+00 9.24078306e-01 7.95177252e+01 -20.2243 -13.7680 -7.5684 -0.0011 -0.0007 -0.0007 24.0109 27.9956 43.7574 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 23.2269 27.0123 43.0130 67.4626 111.1733 127.9190 205.7440 221.4247 251.1795 344.2505 391.5310 461.5741 474.7919 570.9572 645.7327 746.1933 793.4340 818.6900 849.2474 860.4556 888.1173 891.9640 916.1495 927.6933 965.4018 976.7054 1023.9415 1026.8823 1030.7266 1049.4570 1097.4532 1109.2262 1115.9161 1129.3458 1140.3787 1155.7650 1161.8401 1198.3748 1204.5241 1226.1020 1237.2169 1268.2560 1289.1788 1311.4214 1322.8543 1334.7465 1358.9217 1382.0809 1422.4214 1462.2315 1468.1281 1472.0041 1478.4264 1486.5604 1491.2037 2930.2478 2938.0735 2968.2291 2982.8243 2986.4890 3002.0290 3010.2666 3011.6186 3062.1302 3067.4204 3081.6821 3098.5516 3111.7525 3176.3937 3.3549 3.2308 3.4021 3.6308 4.1312 4.0104 3.5252 1.8208 5.6554 3.5642 2.2464 2.8360 3.3930 2.0836 4.1365 7.8444 4.3053 3.3046 1.9491 2.1099 1.6867 1.2691 2.6468 4.6219 1.7376 1.3841 1.9812 1.9010 2.3624 8.2273 1.3710 1.3325 1.4588 1.4737 1.6776 1.6410 1.5137 1.3735 1.3027 1.3147 1.4369 1.1812 1.2748 1.2706 1.2579 1.2891 1.4566 1.6755 1.8181 1.0896 1.1050 1.1653 1.1430 1.1000 1.0928 1.0559 1.0561 1.0665 1.0904 1.1047 1.0903 1.0755 1.0631 1.0980 1.0530 1.1026 1.1021 1.0915 1.1190 0.0011 0.0014 0.0037 0.0097 0.0301 0.0387 0.0879 0.0526 0.2102 0.2489 0.2029 0.3560 0.4507 0.4002 1.0162 2.5734 1.5969 1.3050 0.8282 0.9204 0.7838 0.5949 1.3089 2.3436 0.9542 0.7780 1.2239 1.1811 1.4787 5.3387 0.9729 0.9659 1.0703 1.1074 1.2854 1.2915 1.2039 1.1621 1.1136 1.1645 1.2958 1.1194 1.2483 1.2875 1.2969 1.3532 1.5848 1.8856 2.1673 1.3726 1.4033 1.4877 1.4720 1.4322 1.4317 5.3416 5.3713 5.5362 5.7160 5.8051 5.7894 5.7421 5.6808 6.0660 5.8374 6.1695 6.2341 6.2273 6.6519 0.6835 1.0169 2.8071 1.5126 3.6110 13.2936 16.8249 3.6937 0.7476 4.1115 1.0156 2.4176 2.1405 1.6441 5.0397 7.2505 40.1535 5.2312 7.1191 13.5953 12.0655 4.7299 10.2730 7.8885 2.1796 12.8606 8.9430 19.1569 37.4122 224.1756 6.7932 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