Gaussian 09 GINC-KIMIK2074 CBGUSER 000296938 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08319999999998 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:3.3,4.3,7.3,8.3,10.1,12.1/rA:22OOO1O1CCC3C3CCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6s7;s7;s8;s1s3s5;s2s4s6;s5;s6;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12100.inp" -scrdir="/scratch/" chk=000296938.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 21 12 22 11 12 6 7 11 13 8 12 14 8 9 10 15 16 17 18 19 20 1.377 0.9958 1.377 0.9958 1.2075 1.2075 1.5721 1.5359 1.4967 1.1141 1.5359 1.4967 1.1141 1.3511 1.4613 1.4613 1.1041 1.1028 1.1003 1.1028 1.1003 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 6 6 7 7 11 5 5 5 8 8 12 5 5 8 6 6 7 7 7 7 15 15 16 8 8 8 18 18 19 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 21 22 7 11 13 11 13 13 8 12 14 12 14 14 8 9 9 7 10 10 15 16 17 16 17 17 18 19 20 19 20 20 3 5 5 4 6 6 112.4673 112.4664 85.8632 114.4801 114.2442 115.6561 113.9814 110.7244 85.8629 114.479 114.2433 115.6616 113.98 110.7229 94.1142 127.9027 137.9817 94.1145 127.9001 137.984 111.4125 111.3907 112.1691 106.7336 107.6268 107.2295 111.3885 112.1733 111.4094 107.2321 106.7272 107.6318 119.9077 109.9373 130.1541 119.9066 109.9409 130.1517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 7 7 7 11 11 11 13 13 13 6 6 11 11 13 13 6 6 7 7 13 13 5 5 12 12 14 14 5 5 8 8 14 14 5 5 9 9 5 5 5 8 8 8 6 6 6 7 7 7 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 5 4 6 8 12 14 8 12 14 8 12 14 8 9 8 9 8 9 1 3 1 3 1 3 7 10 7 10 7 10 2 4 2 4 2 4 6 10 6 10 15 16 17 15 16 17 18 19 20 18 19 20 -0.2435 179.4568 -0.248 179.4511 -1.4515 -117.8197 113.0248 -117.8139 125.8179 -3.3376 113.0266 -3.3415 -132.497 1.6501 -178.7158 116.8742 -63.4917 -113.0849 66.5492 173.7782 -6.5617 76.2645 -104.0754 -55.3274 124.3327 1.6501 -178.7175 116.8736 -63.4939 -113.0836 66.5488 173.7216 -6.6196 76.206 -104.1351 -55.3876 124.2713 -1.689 178.7443 178.7424 -0.8243 26.8791 -92.1831 147.6108 -153.6662 87.2716 -32.9345 -91.9263 147.8629 27.1241 87.526 -32.6849 -153.4236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4043 LenP2D= 14258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.35D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00600 0.00809 0.00810 0.01102 0.01276 0.01423 0.01994 0.01995 0.03396 0.03672 0.03796 0.04156 0.04955 0.05875 0.06726 0.07423 0.07425 0.07556 0.07575 0.07642 0.09319 0.10607 0.14088 0.15714 0.16000 0.16000 0.16000 0.16006 0.16080 0.16480 0.20812 0.21136 0.24844 0.24994 0.25000 0.25002 0.25318 0.26273 0.27233 0.29702 0.32169 0.32260 0.32724 0.33072 0.33235 0.33270 0.33374 0.33537 0.33647 0.33793 0.36797 0.36857 0.48279 0.48436 0.48782 0.49657 0.50390 0.88755 1.01149 RFO step: Lambda=-7.21214451D-08. 1 2 0.00063910 0.00000035 0.00000037 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.65421 1.88245 2.65420 1.88245 2.36438 2.36439 2.96753 2.94240 2.85655 2.08604 2.94241 2.85655 2.08604 2.58908 2.82645 2.82645 2.09116 2.09199 2.08668 2.09197 2.08668 2.09117 1.90492 1.90493 1.50635 2.01077 1.99062 2.01577 1.99294 1.91973 1.50633 2.01077 1.99063 2.01575 1.99295 1.91974 1.63503 2.27187 2.37628 1.63504 2.27187 2.37627 1.94084 1.93756 1.94450 1.85899 1.89010 1.88874 1.93756 1.94447 1.94088 1.88878 1.85899 1.89005 2.12693 1.93039 2.22550 2.12693 1.93040 2.22549 -0.00970 -3.12424 -0.00960 -3.12424 -0.01912 -2.05257 1.98602 -2.05259 2.19715 -0.04746 1.98601 -0.04744 -2.29204 0.02173 -3.11669 2.05043 -1.08798 -1.98116 1.16361 3.13155 0.01892 1.41462 -1.69801 -0.87238 2.29818 0.02172 -3.11664 2.05042 -1.08795 -1.98117 1.16365 3.13219 0.01945 1.41529 -1.69746 -0.87171 2.29873 -0.02191 3.11612 3.11618 -0.02897 1.00223 -1.06420 3.11260 -2.13479 2.08197 -0.02442 -1.06289 3.11388 1.00357 2.08335 -0.02307 -2.13338 -0.00005 0.00000 -0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00008 0.00001 0.00000 -0.00008 0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00001 -0.00007 0.00001 0.00001 0.00001 -0.00014 -0.00009 -0.00027 0.00007 -0.00009 -0.00027 0.00007 -0.00005 0.00002 0.00001 -0.00002 -0.00004 -0.00007 -0.00004 -0.00007 -0.00002 -0.00024 -0.00024 0.00001 0.00006 -0.00002 0.00009 -0.00016 0.00001 0.00001 0.00006 -0.00002 0.00009 -0.00016 0.00001 -0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00006 -0.00004 -0.00006 -0.00013 0.00004 0.00010 0.00011 -0.00006 -0.00013 -0.00005 0.00011 0.00003 0.00010 -0.00015 0.00008 0.00008 -0.00015 0.00007 0.00008 0.00005 0.00001 0.00000 0.00007 0.00010 -0.00002 -0.00007 -0.00002 -0.00014 -0.00019 -0.00007 -0.00019 -0.00024 -0.00011 0.00000 -0.00002 0.00009 -0.00007 0.00004 -0.00003 -0.00006 -0.00013 -0.00016 0.00001 -0.00003 -0.00011 0.00000 -0.00002 0.00009 -0.00008 0.00004 -0.00009 -0.00001 -0.00019 -0.00011 -0.00006 0.00002 0.00012 -0.00001 -0.00001 -0.00014 -0.00156 -0.00154 -0.00155 -0.00140 -0.00137 -0.00139 -0.00155 -0.00157 -0.00158 -0.00139 -0.00140 -0.00141 -0.00004 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00006 0.00008 -0.00008 -0.00002 0.00008 -0.00008 -0.00002 0.00004 -0.00006 -0.00006 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00015 0.00015 0.00000 0.00009 -0.00013 0.00007 -0.00019 0.00012 0.00000 0.00008 -0.00013 0.00007 -0.00019 0.00012 0.00000 0.00010 -0.00010 0.00000 0.00010 -0.00010 0.00012 0.00010 -0.00009 -0.00005 -0.00007 -0.00001 0.00010 -0.00009 0.00012 -0.00002 -0.00005 -0.00007 -0.00001 0.00007 -0.00006 -0.00001 0.00008 -0.00006 0.00005 0.00001 0.00006 0.00001 -0.00004 -0.00013 -0.00027 -0.00013 -0.00022 -0.00036 -0.00027 -0.00036 -0.00049 0.00005 0.00012 0.00015 0.00022 0.00022 0.00029 0.00034 0.00030 0.00026 0.00022 0.00035 0.00030 0.00005 0.00012 0.00015 0.00022 0.00022 0.00029 0.00036 0.00029 0.00027 0.00021 0.00036 0.00030 -0.00005 -0.00012 -0.00013 -0.00020 0.00028 0.00020 0.00021 0.00038 0.00030 0.00031 0.00010 0.00012 0.00019 0.00020 0.00021 0.00029 -0.00011 0.00002 -0.00011 0.00002 0.00001 0.00001 -0.00008 -0.00001 -0.00035 0.00005 -0.00001 -0.00035 0.00005 -0.00001 -0.00005 -0.00005 -0.00002 -0.00004 -0.00006 -0.00004 -0.00006 -0.00002 -0.00009 -0.00009 0.00001 0.00015 -0.00015 0.00016 -0.00035 0.00013 0.00001 0.00015 -0.00015 0.00016 -0.00034 0.00013 -0.00001 0.00018 -0.00017 -0.00001 0.00018 -0.00017 0.00008 0.00004 -0.00022 -0.00001 0.00003 0.00010 0.00004 -0.00022 0.00007 0.00010 -0.00001 0.00003 -0.00016 0.00015 0.00002 -0.00016 0.00015 0.00001 0.00010 0.00003 0.00006 0.00008 0.00006 -0.00015 -0.00034 -0.00015 -0.00036 -0.00055 -0.00034 -0.00055 -0.00073 -0.00007 0.00012 0.00013 0.00032 0.00014 0.00033 0.00032 0.00024 0.00013 0.00005 0.00036 0.00028 -0.00007 0.00012 0.00013 0.00032 0.00014 0.00033 0.00027 0.00028 0.00008 0.00010 0.00031 0.00032 0.00007 -0.00014 -0.00014 -0.00034 -0.00128 -0.00134 -0.00134 -0.00101 -0.00107 -0.00108 -0.00145 -0.00145 -0.00139 -0.00118 -0.00119 -0.00113 2.65410 1.88247 2.65409 1.88247 2.36440 2.36440 2.96746 2.94239 2.85621 2.08610 2.94240 2.85621 2.08609 2.58907 2.82640 2.82640 2.09114 2.09195 2.08662 2.09194 2.08662 2.09116 1.90483 1.90483 1.50636 2.01092 1.99047 2.01593 1.99259 1.91986 1.50634 2.01092 1.99048 2.01591 1.99261 1.91987 1.63502 2.27205 2.37611 1.63503 2.27205 2.37610 1.94092 1.93760 1.94428 1.85897 1.89013 1.88885 1.93760 1.94426 1.94095 1.88887 1.85897 1.89008 2.12676 1.93054 2.22551 2.12677 1.93055 2.22550 -0.00959 -3.12421 -0.00953 -3.12417 -0.01906 -2.05272 1.98568 -2.05274 2.19678 -0.04800 1.98567 -0.04798 -2.29277 0.02166 -3.11657 2.05056 -1.08767 -1.98101 1.16394 3.13187 0.01916 1.41475 -1.69796 -0.87202 2.29846 0.02166 -3.11652 2.05055 -1.08763 -1.98102 1.16398 3.13246 0.01974 1.41537 -1.69735 -0.87141 2.29905 -0.02184 3.11599 3.11604 -0.02931 1.00095 -1.06553 3.11126 -2.13580 2.08090 -0.02549 -1.06434 3.11243 1.00217 2.08217 -0.02425 -2.13451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000017 0.003109 0.000639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.176051e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 21 12 22 11 12 6 7 11 13 8 12 14 8 9 10 15 16 17 18 19 20 1.4045 0.9962 1.4045 0.9962 1.2512 1.2512 1.5704 1.5571 1.5116 1.1039 1.5571 1.5116 1.1039 1.3701 1.4957 1.4957 1.1066 1.107 1.1042 1.107 1.1042 1.1066 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 11 12 6 6 6 7 7 11 5 5 5 8 8 12 5 5 8 6 6 7 7 7 7 15 15 16 8 8 8 18 18 19 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 21 22 7 11 13 11 13 13 8 12 14 12 14 14 8 9 9 7 10 10 15 16 17 16 17 17 18 19 20 19 20 20 3 5 5 4 6 6 109.1439 109.1442 86.3073 115.2089 114.0542 115.4948 114.187 109.9924 86.3063 115.2089 114.0549 115.494 114.1876 109.9928 93.6801 130.1687 136.1509 93.6808 130.1688 136.1501 111.2021 111.0141 111.4114 106.512 108.2947 108.2171 111.0141 111.4101 111.2043 108.219 106.5122 108.2918 121.8639 110.6035 127.5116 121.8642 110.6039 127.5111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 22 22 7 7 7 11 11 11 13 13 13 6 6 11 11 13 13 6 6 7 7 13 13 5 5 12 12 14 14 5 5 8 8 14 14 5 5 9 9 5 5 5 8 8 8 6 6 6 7 7 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 11 11 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 3 5 4 6 8 12 14 8 12 14 8 12 14 8 9 8 9 8 9 1 3 1 3 1 3 7 10 7 10 7 10 2 4 2 4 2 4 6 10 6 10 15 16 17 15 16 17 18 19 20 18 19 -0.5556 -179.0057 -0.5498 -179.0059 -1.0953 -117.6033 113.7904 -117.6048 125.8872 -2.7191 113.7902 -2.7179 -131.3241 1.2448 -178.5732 117.481 -62.3369 -113.5121 66.67 179.4248 1.0843 81.0515 -97.289 -49.9834 131.6761 1.2447 -178.5704 117.4804 -62.3348 -113.5125 66.6724 179.4615 1.1145 81.0899 -97.257 -49.9454 131.7077 -1.2554 178.5407 178.5438 -1.6601 57.4236 -60.9741 178.3387 -122.3142 119.2881 -1.3991 -60.8992 178.412 57.5 119.3671 -1.3216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:3.3,4.3,7.3,8.3,10.1,12.1/rA:22OOO1O1CCC3C3CCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6s7;s7;s8;s1s3s5;s2s4s6;s5;s6;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13231 0.85943 0.94983 0.87805 1.00627 1.24301 1.21716 0.21233 0.48723 0.43617 1.13231 0.85943 0.94983 0.87804 1.00623 1.24297 1.21725 0.21229 0.48714 0.43630 1.13245 0.85923 0.97511 0.82604 1.29220 1.03576 1.08418 0.43386 0.31895 0.24322 1.13245 0.85923 0.97511 0.82605 1.29227 1.03580 1.08407 0.43391 0.31874 0.24339 1.17426 0.81399 0.72768 0.62866 0.84758 0.88708 0.91849 0.06661 0.07606 0.20319 1.17426 0.81399 0.72768 0.62859 0.84759 0.88705 0.91851 0.06662 0.07598 0.20321 1.17443 0.81390 0.75471 0.38233 0.88039 0.84932 0.83950 0.05233 -0.04144 0.09922 1.17443 0.81390 0.75471 0.38239 0.88041 0.84932 0.83948 0.05228 -0.04146 0.09909 1.17413 0.81430 0.72366 0.70663 0.92342 0.91673 0.92257 0.21965 0.19597 0.21403 1.17413 0.81430 0.72366 0.70663 0.92343 0.91671 0.92257 0.21968 0.19589 0.21411 1.17460 0.81389 0.81180 0.20669 0.86905 0.77221 0.82294 0.09719 0.16593 0.10351 1.17460 0.81388 0.81180 0.20670 0.86901 0.77239 0.82280 0.09718 0.16587 0.10363 0.50111 0.19096 0.50111 0.19097 0.50533 0.23229 0.50679 0.25081 0.50913 0.26002 0.50678 0.25082 0.50915 0.26005 0.50532 0.23234 0.47100 0.15259 0.47099 0.15258 0.0006 2.3389 -0.0009 2.3389 -56.2623 -69.3589 -76.2777 0.0008 5.0941 -0.0047 11.0373 -2.0593 -8.9781 0.0008 5.0941 -0.0047 0.0136 10.1158 -0.0294 -0.0137 -21.7069 -0.0238 0.0225 11.9956 0.0035 -12.5170 -1005.0662 -867.8284 -349.4966 -0.0128 -54.3007 0.0412 -0.0147 -78.7510 0.0602 -356.5671 -350.1759 -214.8759 0.0087 3.4469 -0.0227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:3.3,4.3,7.3,8.3,10.1,12.1/rA:22OOO1O1CCC3C3CCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6s7;s7;s8;s1s3s5;s2s4s6;s5;s6;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.087700 0.000000 2.322417 5.003626 0.000000 5.004057 2.322417 4.752625 0.000000 2.398339 3.825829 2.480680 2.973429 0.000000 3.825827 2.398341 2.973435 2.480676 1.570351 0.000000 3.207851 4.255521 3.461145 3.801820 1.557052 2.139032 0.000000 4.255235 3.208226 3.802031 3.460908 2.139016 1.557057 1.370082 0.000000 3.492479 5.691195 4.381939 5.069994 2.768743 3.633576 1.495692 2.658925 0.000000 5.690853 3.493042 5.070283 4.381604 3.633560 2.768749 2.658918 1.495693 3.527483 0.000000 1.404549 4.859557 1.251179 4.154250 1.511623 2.602516 2.595303 3.274557 3.432868 4.703292 0.000000 4.859745 1.404544 4.154117 1.251181 2.602515 1.511623 3.274557 2.595295 4.703275 3.432842 3.755280 0.000000 2.594374 4.071798 3.233818 2.557584 1.103887 2.257811 2.247538 2.894906 3.202199 4.332229 2.155131 2.688866 0.000000 4.071800 2.594117 2.557614 3.233948 2.257817 1.103883 2.894926 2.247546 4.332263 3.202225 2.688880 2.155132 3.078354 0.000000 3.049806 6.390744 4.098345 5.776950 3.093497 4.141657 2.158432 3.365914 1.106594 4.295505 3.244888 5.375797 3.617382 4.644380 0.000000 3.666680 6.088233 4.989510 5.075932 3.111786 4.156948 2.156416 3.350680 1.107031 4.254980 3.876383 4.978271 3.159975 5.000458 1.773815 0.000000 4.546868 6.019169 5.203041 5.692264 3.653232 4.190184 2.159227 2.888038 1.104222 3.270021 4.382053 5.222638 4.149437 4.851238 1.791924 1.791401 0.000000 6.088189 3.665913 5.076375 4.988475 4.156912 3.111337 3.351022 2.156411 4.255693 1.107025 4.978446 3.875503 5.000288 3.159529 4.835720 5.118591 3.988711 0.000000 6.018456 4.547815 5.692089 5.203228 4.190157 3.653237 2.887990 2.159211 3.269952 1.104222 5.222336 4.382405 4.851447 4.149170 4.058839 3.988052 2.686990 1.791418 0.000000 6.390474 3.051457 5.777631 4.098157 4.141687 3.093987 3.365595 2.158464 4.294837 1.106601 5.376014 3.245370 4.644232 3.618211 5.180019 4.834041 4.058357 1.773817 1.791897 0.000000 0.996152 6.802289 2.394838 5.832671 3.266842 4.562531 4.063361 5.047268 4.280206 6.442903 1.970471 5.640102 3.530201 4.613313 3.653180 4.520587 5.282205 6.723199 6.772993 7.199293 0.000000 6.802384 0.996152 5.832243 2.394843 4.562536 3.266845 5.047503 4.063648 6.443189 4.280639 5.639945 1.970469 4.613313 3.530016 7.199434 6.723136 6.773768 4.519666 5.283204 3.654543 7.538360 0.000000 1.1628424 0.6959879 0.5438952 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4039 LenP2D= 14165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.43D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -610.643269378103 -610.610976516610 0.032292861492 -610.867630064634 -0.256653548023 -610.820895418207 0.046734646427 -610.942647360773 -0.121751942566 -610.969177715588 -0.026530354815 -610.969516291767 -0.000338576179 -610.969528500301 -0.000012208535 -610.969501068021 0.000027432281 -610.969501035670 0.000000032351 -610.969501201448 -0.000000165778 -610.969501227795 -0.000000026347 -610.969501241417 -0.000000013622 -610.969501242047 -0.000000000630 -610.969501242079 -0.000000000032 -610.969501242079 -0.000000000001 -610.969501242074 0.000000000006 -610.969501242 17 6.089401224012e+02 -2.854691486763e+03 9.230267938953e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49100210e-04 9.20209703e-01 -3.54535687e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018917109 0.008713756 -0.024549829 0.018927776 0.008746664 0.024529701 0.001480207 -0.031238147 0.063874699 -0.001506948 -0.031324827 -0.063825667 0.009820637 -0.007597289 -0.001627312 -0.009821627 -0.007584875 0.001635561 -0.006227586 -0.007856743 -0.004535209 0.006246720 -0.007835868 0.004548303 -0.012932530 0.016015110 -0.007299411 0.012916394 0.016007252 0.007271936 0.003265641 0.017741629 -0.043616933 -0.003246558 0.017799136 0.043578478 -0.001784566 0.000571792 0.006166387 0.001782924 0.000567619 -0.006165524 0.000359053 -0.000994966 0.000237478 0.000486087 0.001381470 -0.003781458 0.000334563 0.003591677 0.001092230 -0.000476946 0.001363360 0.003786496 -0.000347289 0.003591370 -0.001091896 -0.000352575 -0.000992501 -0.000232374 0.003543726 -0.000331396 0.002635876 -0.003549995 -0.000334222 -0.002631532 0.063874699 0.016668348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.982960687745 -610.982982427651 -0.000021739905 -610.982981569538 0.000000858113 -610.982982546123 -0.000000976585 -610.982982569167 -0.000000023044 -610.982982571916 -0.000000002749 -610.982982572137 -0.000000000221 -610.982982572151 -0.000000000014 -610.982982572157 -0.000000000006 -610.982982572 9 6.082250446367e+02 -2.832321833134e+03 9.122528471002e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 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 -18.815533 -18.815531 -18.772665 -18.772662 -10.042686 -10.042678 -9.933018 -9.932956 -9.925979 -9.925532 -9.901726 -9.901719 -1.021293 -1.020604 -0.941188 -0.940941 -0.814431 -0.686943 -0.683749 -0.646761 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22.298313 22.426380 22.460645 22.589445 22.606464 22.640476 22.654989 22.767784 41.449784 41.455189 41.517480 41.519739 29.116132 29.116131 29.117174 29.117199 15.956982 15.957893 15.956371 15.954613 15.955833 15.955966 15.955932 15.956239 2.504573 2.516366 2.852539 2.859757 1.472650 1.494921 1.481963 1.633460 1.586666 1.806859 1.876569 1.339045 1.385810 1.346423 2.151826 1.401832 2.407421 1.530917 1.644365 1.040604 1.634489 1.078881 1.098221 2.221538 2.092262 1.459603 1.501712 1.761093 2.384932 2.300364 2.095931 2.404028 1.628437 2.215562 2.343118 1.580182 1.575698 1.534036 1.084897 1.672591 1.083483 1.461930 1.479623 1.831472 1.804990 1.285289 1.211657 1.054398 1.999203 1.478024 1.505892 1.186774 1.409838 1.324753 1.279929 1.464045 1.069497 1.412794 2.131932 1.051522 1.816795 2.291477 1.862593 1.586734 2.177398 2.025938 1.800367 1.961716 2.219466 1.517561 1.996298 2.174490 2.725763 2.625469 2.456959 2.249354 2.305359 1.715648 2.205148 2.101179 2.632757 2.345664 2.727179 2.107877 2.665754 2.629016 2.454124 2.563894 2.766300 2.928898 2.606679 2.642949 2.700502 3.036565 3.016645 3.117794 2.950359 2.948476 2.899878 2.745479 2.789312 2.634492 2.570477 2.730801 2.908293 2.718658 2.947876 2.911985 2.530707 2.780678 2.586665 3.012747 4.874190 4.937888 5.141329 5.151119 57.413081 57.398876 57.402152 57.405101 57.398843 57.389675 57.391135 57.386364 105.854709 105.853187 105.843503 105.842536 6.082250446367D+02 PT1285.400S 2018-04-22T02:07:11.000+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 O O O O C C C C C C C C H H H H H H H H H H -0.421793 -0.421792 -0.201015 -0.201015 -0.343604 -0.343482 0.195303 0.195440 -0.811098 -0.811113 0.162191 0.162133 0.307934 0.307924 0.262376 0.242403 0.230844 0.242393 0.230798 0.262339 0.376414 0.376420 0.00000 -10.04268 -9.93302 -9.93296 -9.92598 -9.92553 -9.90173 -9.90172 -1.02129 -1.02060 -0.94119 -0.94094 -0.81443 -0.68694 -0.68375 -0.64676 -0.62139 -0.55249 -0.52941 -0.47842 -0.44806 -0.44514 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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 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 -18.81553 -18.81553 -18.77266 -18.77266 -10.04269 -10.04268 -9.93302 -9.93296 -9.92598 -9.92553 -9.90173 -9.90172 -1.02129 -1.02060 -0.94119 -0.94094 -0.81443 -0.68694 -0.68375 -0.64676 -0.62139 -0.55249 -0.52941 -0.47842 -0.44806 -0.44514 -0.42739 -0.41694 -0.41680 -0.39711 -0.39007 -0.37705 -0.37238 -0.36558 -0.36115 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 2.2156 -0.0003 2.2156 -57.2164 -67.8768 -77.7817 -0.0005 6.0480 0.0002 10.4085 -0.2518 -10.1567 -0.0005 6.0480 0.0002 -0.0082 9.7175 -0.0222 0.0081 -21.6939 0.0049 0.0015 12.3377 -0.0065 -11.0538 -1029.8065 -881.6356 -377.5353 -0.0056 -58.7792 -0.0106 0.0736 -88.2188 0.0741 -353.5019 -366.0107 -230.5837 0.0037 1.3978 0.0014 0 -610.9829826 5.814E-9 3.538E-5 7.7385019,-0.1872249,-7.551277,-0.0003948,4.4965273,0.0001496 C01 [X(C8H10O4)] -0.0000249 0.8716813 -0.0001117 @ 0.000032953 -0.000016953 0.000041610 -0.000031650 -0.000013436 -0.000043055 -0.000009384 -0.000002689 -0.000008098 0.000010906 0.000002399 0.000006589 -0.000091456 -0.000059092 0.000104438 0.000094049 -0.000055250 -0.000107191 -0.000006158 0.000011670 -0.000056313 0.000004022 0.000011274 0.000057004 0.000017888 -0.000002070 0.000007865 -0.000017845 -0.000001851 -0.000008188 0.000036384 0.000054893 -0.000071437 -0.000040619 0.000041104 0.000076592 0.000021328 0.000024091 -0.000015402 -0.000020471 0.000023674 0.000015048 -0.000002529 0.000007856 -0.000007141 -0.000004032 0.000000007 0.000010577 0.000003241 -0.000016970 0.000011657 0.000002949 0.000001021 -0.000010282 -0.000002330 -0.000017018 -0.000012054 0.000002709 0.000006970 0.000007926 -0.000000511 0.000000040 0.000002752 0.000000557 0.000000330 -0.000002898 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:3.3,4.3,7.3,8.3,10.1,12.1/rA:22OOO1O1CCC3C3CCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6s7;s7;s8;s1s3s5;s2s4s6;s5;s6;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000296938 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:3.3,4.3,7.3,8.3,10.1,12.1/rA:22OOO1O1CCC3C3CCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6s7;s7;s8;s1s3s5;s2s4s6;s5;s6;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12768.inp" -scrdir="/scratch/" chk=000296938-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000154 0.000063 0.095034 0.034507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.282752e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 700.8609794302 140 328 140 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:3.3,4.3,7.3,8.3,10.1,12.1/rA:22OOO1O1CCC3C3CCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6s7;s7;s8;s1s3s5;s2s4s6;s5;s6;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.087699 0.000000 2.322416 5.003627 0.000000 5.004057 2.322416 4.752625 0.000000 2.398338 3.825829 2.480680 2.973430 0.000000 3.825827 2.398340 2.973435 2.480676 1.570352 0.000000 3.207851 4.255521 3.461146 3.801820 1.557052 2.139032 0.000000 4.255235 3.208226 3.802031 3.460908 2.139016 1.557057 1.370082 0.000000 3.492479 5.691195 4.381938 5.069995 2.768743 3.633576 1.495692 2.658925 0.000000 5.690852 3.493042 5.070283 4.381604 3.633560 2.768749 2.658917 1.495692 3.527482 0.000000 1.404549 4.859558 1.251178 4.154251 1.511623 2.602516 2.595304 3.274557 3.432868 4.703292 0.000000 4.859745 1.404543 4.154117 1.251181 2.602515 1.511622 3.274557 2.595295 4.703276 3.432842 3.755280 0.000000 2.594373 4.071798 3.233818 2.557585 1.103888 2.257812 2.247538 2.894906 3.202199 4.332229 2.155131 2.688867 0.000000 4.071800 2.594117 2.557615 3.233948 2.257817 1.103883 2.894926 2.247546 4.332264 3.202225 2.688880 2.155132 3.078354 0.000000 3.049806 6.390744 4.098344 5.776950 3.093496 4.141656 2.158432 3.365914 1.106594 4.295504 3.244888 5.375797 3.617382 4.644380 0.000000 3.666680 6.088233 4.989510 5.075932 3.111786 4.156948 2.156416 3.350680 1.107031 4.254979 3.876384 4.978271 3.159975 5.000459 1.773815 0.000000 4.546868 6.019169 5.203041 5.692264 3.653232 4.190184 2.159226 2.888038 1.104223 3.270020 4.382053 5.222638 4.149437 4.851237 1.791924 1.791401 0.000000 6.088190 3.665914 5.076376 4.988476 4.156912 3.111337 3.351022 2.156412 4.255694 1.107025 4.978447 3.875504 5.000289 3.159529 4.835720 5.118592 3.988710 0.000000 6.018456 4.547815 5.692090 5.203228 4.190157 3.653238 2.887990 2.159211 3.269953 1.104222 5.222336 4.382406 4.851448 4.149170 4.058839 3.988052 2.686989 1.791418 0.000000 6.390474 3.051456 5.777631 4.098156 4.141687 3.093987 3.365595 2.158464 4.294837 1.106602 5.376015 3.245369 4.644233 3.618211 5.180019 4.834041 4.058357 1.773817 1.791898 0.000000 0.996152 6.802289 2.394838 5.832671 3.266842 4.562532 4.063361 5.047268 4.280205 6.442902 1.970471 5.640102 3.530201 4.613314 3.653179 4.520588 5.282205 6.723199 6.772993 7.199293 0.000000 6.802384 0.996152 5.832244 2.394843 4.562537 3.266845 5.047504 4.063648 6.443190 4.280640 5.639946 1.970470 4.613313 3.530017 7.199434 6.723136 6.773768 4.519667 5.283205 3.654543 7.538360 0.000000 C8H10O4 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 0 160.08319999999998 AuxInfo=1/0/N:9,10,7,8,5,6,11,12,1,3,2,4/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:3.3,4.3,7.3,8.3,10.1,12.1/rA:22OOO1O1CCC3C3CCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6s7;s7;s8;s1s3s5;s2s4s6;s5;s6;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1628425 0.6959879 0.5438952 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= 4278 NPrTT= 22018 LenC2= 4039 LenP2D= 14165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.43D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -610.657267152037 -610.560773404878 0.096493747159 -610.852088818823 -0.291315413945 -610.787849853042 0.064238965781 -610.952034862941 -0.164185009899 -610.982440182788 -0.030405319848 -610.982899844556 -0.000459661768 -610.982914724216 -0.000014879660 -610.982949633573 -0.000034909356 -610.982949597876 0.000000035696 -610.982949739957 -0.000000142080 -610.982949757162 -0.000000017205 -610.982949774713 -0.000000017551 -610.982949775256 -0.000000000543 -610.982949775260 -0.000000000004 -610.982949775271 -0.000000000011 -610.982949775 16 6.082253363680e+02 -2.832322691174e+03 9.122534256006e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 1.55D+02 6.92D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 7.74D+01 2.54D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 3.02D-01 9.40D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 2.98D-04 2.21D-03. 44 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 4.52D-08 2.41D-05. 5 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 2.19D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 5.20D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.527 0.002 90.578 11.672 0.004 82.713 191.889 0.009 138.578 41.294 0.017 179.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT704.800S 2018-04-22T02:10:12.000+02:00 -18.81553 -18.81553 -18.77265 -18.77265 -10.04268 -10.04267 -9.93301 -9.93295 -9.92595 -9.92550 -9.90172 -9.90172 -1.02129 -1.02060 -0.94118 -0.94094 -0.81442 -0.68694 -0.68374 -0.64676 -0.62139 -0.55249 -0.52940 -0.47841 -0.44805 -0.44513 -0.42738 -0.41693 -0.41679 -0.39710 -0.39007 -0.37705 -0.37238 -0.36557 -0.36115 -0.34679 -0.33436 -0.31600 -0.31245 -0.29025 -0.28101 -0.28042 -0.24720 -0.24304 -0.20808 -0.06472 -0.05450 -0.01951 0.02659 0.03739 0.08530 0.09296 0.09643 0.10806 0.11625 0.12144 0.13926 0.15356 0.15358 0.16572 0.16794 0.17322 0.18331 0.19473 0.19937 0.22838 0.23309 0.23535 0.24156 0.24610 0.26478 0.27297 0.28816 0.30274 0.32398 0.33356 0.35351 0.37326 0.37492 0.38351 0.39489 0.42632 0.44570 0.44958 0.46393 0.46963 0.47085 0.50549 0.51636 0.51943 0.54775 0.56565 0.58987 0.60103 0.60814 0.64923 0.67220 0.67792 0.69154 0.72108 0.73063 0.78587 0.78880 0.79649 0.80825 0.83145 0.86928 0.89070 0.90863 0.92035 0.94219 0.97396 1.04525 1.05135 1.05148 1.09232 1.11192 1.13626 1.13671 1.14974 1.20944 1.26255 1.31294 1.46746 1.57364 1.57995 1.67693 1.68855 22.29833 22.42639 22.46066 22.58945 22.60647 22.64048 22.65500 22.76781 41.44979 41.45519 41.51749 41.51975 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 O O O O C C C C C C C C H H H H H H H H H H -0.415025 -0.415011 -0.230235 -0.230245 -0.327308 -0.327314 0.196226 0.196245 -0.792025 -0.792041 0.168754 0.168767 0.310949 0.310951 0.242723 0.242194 0.227013 0.242204 0.227023 0.242692 0.376732 0.376728 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 O O C C C C C C C C -0.038292 -0.038283 -0.230235 -0.230245 -0.016359 -0.016363 0.196226 0.196245 -0.080094 -0.080121 0.168754 0.168767 0.00000 1.16239215e-04 8.71709005e-01 -1.10063006e-04 1.17526516e+02 2.26018567e-03 9.05781970e+01 1.16718081e+01 3.82952321e-03 8.27131554e+01 -9.1778 -9.0685 -5.4688 0.0001 0.0005 0.0011 27.5869 29.7535 64.4071 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 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 27.4035 29.7147 64.4070 104.9299 109.9838 116.8752 127.5972 133.3898 214.9381 279.5296 296.4712 329.4870 349.1250 476.2746 488.3742 556.6947 566.4316 601.3384 616.5485 633.2933 662.2700 700.9883 770.3089 829.3091 921.5250 934.7125 953.9261 998.6586 1024.7298 1037.9879 1061.2254 1061.7514 1107.9986 1147.3272 1153.1097 1204.1012 1227.9651 1246.8594 1266.6687 1314.2798 1358.3391 1394.2937 1398.7578 1451.6297 1452.4143 1464.4922 1465.4943 1651.3164 1659.5348 1721.6785 2971.6965 2972.1579 3042.9463 3045.4563 3047.8395 3048.3450 3080.8802 3082.5458 3506.7672 3506.9051 8.6518 10.5321 3.8997 1.3579 3.7470 2.1516 1.1047 4.5151 2.6727 5.4899 3.4373 7.8037 3.9177 3.3971 3.2783 2.1995 4.4757 1.6777 2.5289 2.2776 2.3047 3.4834 3.9909 5.1850 2.4875 2.5786 2.0469 3.4602 1.5481 1.6765 2.0950 1.7952 2.2135 1.4555 1.7490 2.0787 1.3145 1.7781 3.3817 2.5851 2.4614 1.3390 1.2433 1.0458 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