Gaussian 09 GINC-KIMIK2031 CBGUSER 000193886 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.03256099999993 0 1 AuxInfo=1/0/N:16,13,15,11,14,12,7,5,2,6,3,8,9,10,4,1/E:(12,13)/CRV:5.3,10.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCC3CCHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s14;s7s15;s11;s12;s13;s13;s15;s16;s16;s2;s3;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14686.inp" -scrdir="/scratch/" chk=000193886.chk nprocshared=4 mem=7GB #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 000193886 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 31 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 1 1 1 1 2 2 3 3 4 5 5 6 7 7 8 9 11 11 11 12 12 13 13 14 15 15 16 16 4 8 9 10 11 24 12 25 13 15 26 14 16 27 28 29 12 13 17 14 18 19 20 15 16 21 22 23 1.6299 1.645 1.6496 1.4623 1.4383 0.9913 1.4332 1.0002 1.4615 1.4235 1.0023 1.2089 1.4297 0.996 0.9893 0.9894 1.5438 1.5367 1.1141 1.5322 1.1226 1.1093 1.1109 1.5425 1.5381 1.12 1.1087 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 9 11 12 1 15 16 1 1 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 19 6 6 12 5 5 5 14 14 16 7 7 7 15 15 22 1 1 1 1 1 1 2 3 4 5 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 24 25 13 26 27 28 29 12 13 17 13 17 17 11 14 18 14 18 18 11 19 20 19 20 20 12 15 15 14 16 21 16 21 21 15 22 23 22 23 23 100.0566 103.1204 116.8634 99.4929 118.6162 115.809 109.6425 108.2791 115.5648 109.2031 109.6108 118.2025 117.9431 101.9263 109.8716 108.3868 113.0473 112.0763 111.0611 109.9141 104.5719 108.2324 114.9104 109.6415 109.2945 101.5602 109.1346 110.7638 112.107 111.7115 111.1626 122.4558 123.0203 114.475 105.6885 110.7243 104.7026 111.6326 110.851 112.7894 108.6108 103.3966 110.7539 111.1982 112.5879 109.9067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 8 9 10 4 9 10 4 8 10 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 2 2 2 13 13 13 17 17 17 2 2 2 12 12 12 17 17 17 3 3 11 11 18 18 6 6 6 12 12 12 5 5 5 14 14 14 21 21 21 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 4 4 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 28 28 28 29 29 29 12 13 17 11 14 18 11 19 20 14 16 21 15 22 23 3 14 18 3 14 18 3 14 18 4 19 20 4 19 20 4 19 20 6 15 6 15 6 15 5 16 21 5 16 21 7 22 23 7 22 23 7 22 23 50.4877 -51.8296 179.9139 160.6199 -94.1085 32.3379 -116.3399 140.906 12.5708 -166.5277 -46.4085 75.1126 -46.4917 -170.344 73.2272 174.0433 -67.4303 55.2682 -88.7314 32.3115 154.1441 -69.9583 171.8501 54.1686 54.6979 172.2973 -64.1591 -63.1683 54.4311 177.9747 170.3915 -72.0091 51.5345 57.9724 -58.4005 176.0673 171.0869 54.7139 -70.8182 -61.9347 -178.3076 56.1603 132.9717 -49.5012 12.3907 -170.0823 -111.3373 66.1898 91.2985 -29.1528 -155.8045 -86.2128 153.3359 26.6842 -48.7885 64.3416 -171.8175 68.6677 -178.2021 -54.3612 -165.7441 -52.614 71.2269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 6947 LenP2D= 22267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.65D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00306 0.00323 0.00346 0.00408 0.00603 0.00711 0.00729 0.01256 0.01382 0.01582 0.02263 0.02684 0.02949 0.04182 0.04434 0.04536 0.05273 0.05343 0.05489 0.05666 0.05881 0.06091 0.06284 0.07879 0.08526 0.08623 0.10745 0.11427 0.11609 0.12302 0.13050 0.13302 0.14084 0.14863 0.15756 0.16076 0.16318 0.16483 0.16840 0.17355 0.18195 0.18829 0.19510 0.19804 0.20680 0.21046 0.22524 0.23354 0.23667 0.24782 0.25823 0.26956 0.27783 0.29276 0.29576 0.31215 0.31327 0.31663 0.32118 0.32307 0.32641 0.32732 0.32866 0.33405 0.35051 0.36728 0.39635 0.41500 0.42009 0.42981 0.43353 0.46060 0.47474 0.47761 0.48533 0.49518 0.49579 0.49849 0.64589 0.97719 RFO step: Lambda=-4.35510179D-08. 1 2 0.00124144 0.00000098 0.00000047 0.00000002 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 R27 R28 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 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 D62 D63 3.22016 3.23377 3.27262 2.98408 2.78316 1.87743 2.77353 1.88142 2.83548 2.80099 1.89268 2.39420 2.78830 1.88404 1.86998 1.87357 2.91345 2.89826 2.09263 2.88665 2.10442 2.08414 2.08306 2.90870 2.90600 2.07922 2.08123 2.09319 1.73447 1.86221 1.98011 1.72361 2.10469 2.01834 1.87464 1.83763 2.11929 1.82735 1.85889 2.02749 1.99655 1.79838 1.91957 1.93019 1.98812 1.92006 1.90559 1.92965 1.86739 1.91620 2.01474 1.86929 1.86463 1.79625 1.89350 1.91941 1.95829 1.94814 1.94203 2.13023 2.12699 2.02219 1.81470 1.91527 1.86083 1.96730 1.92625 1.96997 1.90598 1.83899 1.94900 1.91681 1.94144 1.90886 0.81492 -0.96808 3.07225 -2.96305 -1.06646 1.14744 -1.70965 2.78265 0.51074 -2.90531 -0.77955 1.32656 -0.84642 -3.05361 1.21227 3.00202 -1.20346 0.92421 -1.53900 0.56943 2.70827 -1.19999 3.02517 0.95451 0.97352 3.09592 -1.11367 -1.10524 1.01716 3.09075 3.03197 -1.12882 0.94478 0.89502 -1.13697 2.95272 2.90349 0.87150 -1.32199 -1.22584 3.02535 0.83186 2.33438 -0.89883 0.17881 -3.05439 -1.89736 1.15262 1.67980 -0.39333 -2.61371 -1.37037 2.83969 0.61931 -0.85035 1.15816 -3.00933 1.16313 -3.11155 -0.99585 -2.92305 -0.91454 1.20116 -0.00004 -0.00005 0.00004 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00021 -0.00005 -0.00003 0.00001 -0.00011 -0.00002 0.00016 0.00016 0.00003 0.00006 -0.00005 0.00002 -0.00004 -0.00001 0.00002 -0.00006 0.00001 -0.00005 0.00004 -0.00002 -0.00001 0.00005 0.00002 -0.00001 0.00000 0.00003 -0.00007 -0.00005 0.00002 -0.00002 0.00008 0.00001 -0.00001 0.00000 0.00016 0.00001 -0.00006 0.00021 -0.00007 0.00001 0.00000 0.00005 0.00005 -0.00006 -0.00003 0.00006 0.00004 0.00003 0.00001 -0.00001 -0.00014 -0.00003 -0.00010 -0.00006 0.00010 0.00005 0.00003 0.00000 -0.00003 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00006 0.00001 -0.00003 0.00002 0.00002 0.00005 -0.00003 -0.00002 0.00020 0.00026 0.00027 -0.00059 -0.00066 -0.00061 -0.00015 -0.00006 -0.00016 -0.00025 -0.00019 -0.00020 -0.00019 -0.00027 -0.00014 -0.00109 -0.00104 -0.00110 -0.00011 -0.00015 -0.00016 0.00018 0.00012 0.00012 -0.00012 -0.00001 -0.00018 -0.00015 -0.00004 -0.00021 -0.00009 0.00002 -0.00016 0.00023 0.00032 0.00017 0.00027 0.00036 0.00020 0.00019 0.00029 0.00013 0.00025 0.00006 0.00013 -0.00006 0.00023 0.00004 -0.00033 -0.00027 -0.00033 -0.00014 -0.00008 -0.00014 0.00004 0.00008 0.00006 -0.00002 0.00002 0.00001 0.00007 0.00010 0.00009 -0.00011 -0.00012 0.00006 0.00000 -0.00003 -0.00002 -0.00005 0.00001 -0.00002 -0.00005 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00002 0.00002 0.00001 0.00000 0.00005 -0.00001 -0.00006 -0.00003 0.00003 0.00001 -0.00003 0.00010 -0.00002 0.00002 0.00011 0.00007 -0.00006 -0.00012 -0.00007 -0.00001 0.00011 0.00009 -0.00001 0.00000 0.00004 -0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00010 0.00007 0.00002 0.00003 0.00000 0.00005 -0.00007 0.00002 -0.00003 0.00003 0.00006 -0.00006 0.00002 -0.00002 0.00003 0.00005 0.00003 -0.00008 -0.00001 -0.00001 0.00040 0.00042 0.00045 0.00077 0.00077 0.00078 -0.00055 -0.00059 -0.00062 -0.00027 -0.00025 -0.00031 0.00012 0.00007 0.00009 -0.00093 -0.00097 -0.00099 0.00020 0.00013 0.00016 0.00012 0.00018 0.00015 -0.00013 -0.00007 -0.00009 -0.00003 0.00003 0.00002 -0.00016 -0.00010 -0.00012 -0.00026 -0.00014 -0.00018 -0.00039 -0.00027 -0.00031 -0.00021 -0.00009 -0.00012 0.00031 0.00036 0.00027 0.00032 0.00028 0.00033 -0.00057 -0.00055 -0.00050 -0.00062 -0.00061 -0.00055 0.00015 0.00018 0.00010 0.00010 0.00013 0.00005 0.00006 0.00009 0.00001 -0.00009 -0.00014 0.00027 -0.00006 -0.00005 -0.00001 -0.00016 -0.00001 0.00014 0.00010 0.00001 0.00009 -0.00007 0.00003 -0.00003 0.00001 0.00002 -0.00004 0.00001 -0.00005 0.00006 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00006 -0.00004 -0.00005 0.00012 0.00003 -0.00004 0.00010 0.00014 0.00003 0.00005 0.00028 -0.00012 -0.00011 -0.00007 0.00004 0.00016 0.00002 -0.00004 0.00006 0.00008 0.00000 0.00003 -0.00002 -0.00016 -0.00005 -0.00020 0.00001 0.00011 0.00008 0.00003 0.00005 -0.00010 0.00003 -0.00005 0.00000 0.00005 -0.00007 0.00008 0.00000 0.00000 0.00007 0.00004 -0.00003 -0.00005 -0.00004 0.00061 0.00068 0.00072 0.00018 0.00010 0.00017 -0.00070 -0.00065 -0.00078 -0.00052 -0.00043 -0.00050 -0.00007 -0.00020 -0.00006 -0.00202 -0.00201 -0.00209 0.00009 -0.00002 0.00001 0.00030 0.00030 0.00027 -0.00025 -0.00008 -0.00027 -0.00018 0.00000 -0.00020 -0.00026 -0.00008 -0.00027 -0.00003 0.00018 -0.00001 -0.00013 0.00009 -0.00011 -0.00001 0.00020 0.00001 0.00056 0.00042 0.00039 0.00025 0.00051 0.00037 -0.00089 -0.00082 -0.00082 -0.00076 -0.00069 -0.00069 0.00019 0.00026 0.00017 0.00009 0.00015 0.00006 0.00013 0.00020 0.00010 3.22007 3.23364 3.27289 2.98402 2.78311 1.87742 2.77337 1.88140 2.83561 2.80110 1.89269 2.39429 2.78822 1.88408 1.86995 1.87357 2.91347 2.89821 2.09264 2.88661 2.10447 2.08413 2.08306 2.90867 2.90601 2.07923 2.08123 2.09322 1.73445 1.86215 1.98007 1.72356 2.10480 2.01836 1.87460 1.83773 2.11943 1.82738 1.85894 2.02777 1.99642 1.79826 1.91950 1.93023 1.98827 1.92008 1.90555 1.92971 1.86747 1.91620 2.01477 1.86926 1.86447 1.79620 1.89330 1.91942 1.95841 1.94822 1.94206 2.13028 2.12689 2.02223 1.81465 1.91528 1.86088 1.96722 1.92633 1.96996 1.90598 1.83907 1.94904 1.91678 1.94139 1.90882 0.81552 -0.96740 3.07297 -2.96287 -1.06636 1.14761 -1.71035 2.78200 0.50997 -2.90583 -0.77999 1.32605 -0.84649 -3.05381 1.21221 3.00000 -1.20546 0.92211 -1.53890 0.56940 2.70827 -1.19969 3.02547 0.95478 0.97327 3.09584 -1.11394 -1.10541 1.01716 3.09056 3.03172 -1.12890 0.94450 0.89499 -1.13679 2.95271 2.90337 0.87158 -1.32210 -1.22585 3.02555 0.83187 2.33493 -0.89841 0.17921 -3.05414 -1.89685 1.15299 1.67891 -0.39415 -2.61453 -1.37113 2.83900 0.61862 -0.85015 1.15842 -3.00916 1.16321 -3.11140 -0.99580 -2.92292 -0.91434 1.20126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.005316 0.001241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.086719e-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 R27 R28 1 1 1 1 2 2 3 3 4 5 5 6 7 7 8 9 11 11 11 12 12 13 13 14 15 15 16 16 4 8 9 10 11 24 12 25 13 15 26 14 16 27 28 29 12 13 17 14 18 19 20 15 16 21 22 23 1.704 1.7112 1.7318 1.5791 1.4728 0.9935 1.4677 0.9956 1.5005 1.4822 1.0016 1.267 1.4755 0.997 0.9896 0.9914 1.5417 1.5337 1.1074 1.5276 1.1136 1.1029 1.1023 1.5392 1.5378 1.1003 1.1013 1.1077 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 8 8 9 11 12 1 15 16 1 1 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 19 6 6 12 5 5 5 14 14 16 7 7 7 15 15 22 1 1 1 1 1 1 2 3 4 5 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 24 25 13 26 27 28 29 12 13 17 13 17 17 11 14 18 14 18 18 11 19 20 19 20 20 12 15 15 14 16 21 16 21 21 15 22 23 22 23 23 99.3777 106.6965 113.4518 98.7555 120.5896 115.6422 107.4092 105.2886 121.4264 104.6995 106.5067 116.1665 114.3936 103.0394 109.9831 110.5917 113.9107 110.0112 109.1824 110.5609 106.9934 109.7902 115.436 107.1022 106.8353 102.9175 108.4894 109.9742 112.2019 111.6202 111.2702 122.0533 121.8675 115.8632 103.9748 109.7372 106.6175 112.7178 110.3661 112.8707 109.2047 105.3666 111.6692 109.8249 111.2361 109.3696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D61 D62 8 9 10 4 9 10 4 8 10 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 2 2 2 13 13 13 17 17 17 2 2 2 12 12 12 17 17 17 3 3 11 11 18 18 6 6 6 12 12 12 5 5 5 14 14 14 21 21 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 4 4 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 13 13 28 28 28 29 29 29 12 13 17 11 14 18 11 19 20 14 16 21 15 22 23 3 14 18 3 14 18 3 14 18 4 19 20 4 19 20 4 19 20 6 15 6 15 6 15 5 16 21 5 16 21 7 22 23 7 22 23 7 22 46.6913 -55.4667 176.0271 -169.7705 -61.1038 65.7433 -97.956 159.4339 29.2634 -166.4618 -44.665 76.006 -48.4964 -174.959 69.458 172.0033 -68.953 52.9533 -88.178 32.6257 155.1723 -68.7546 173.3295 54.6895 55.7788 177.383 -63.8087 -63.3254 58.2789 177.0872 173.7193 -64.6765 54.1318 51.281 -65.1438 169.1784 166.358 49.9331 -75.7447 -70.2354 173.3397 47.662 133.7499 -51.4992 10.2453 -175.0038 -108.7106 66.0403 96.2453 -22.536 -149.7547 -78.5162 162.7025 35.4838 -48.7213 66.3576 -172.4218 66.6423 -178.2788 -57.0583 -167.4782 -52.3993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 247.03256099999993 AuxInfo=1/0/N:16,13,15,11,14,12,7,5,2,6,3,8,9,10,4,1/E:(12,13)/CRV:5.3,10.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCC3CCHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s14;s7s15;s11;s12;s13;s13;s15;s16;s16;s2;s3;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.250946 0.000000 5.467227 2.651366 0.000000 1.629902 2.683463 4.199440 0.000000 7.943150 5.422289 3.669782 6.697201 0.000000 5.219958 4.241675 3.369431 4.252978 3.107567 0.000000 7.779990 6.742031 4.987544 6.989770 2.733459 2.838251 0.000000 1.645047 4.548097 5.130286 2.509816 7.946760 5.455347 7.705813 0.000000 1.649611 5.104136 5.847743 2.568746 7.653271 4.645757 6.979355 2.514459 0.000000 1.462287 5.090430 6.709736 2.636058 9.248466 6.540380 9.167952 2.673700 2.638166 0.000000 3.866086 1.438299 2.438203 2.323268 4.587408 2.868193 5.521137 4.270398 4.265072 4.950984 0.000000 5.161539 2.317278 1.433242 3.743189 3.183553 2.407692 4.511955 5.246073 5.354403 6.372021 1.543809 0.000000 2.616949 2.435728 3.005172 1.461490 5.385748 3.003793 5.636617 2.852355 2.940181 3.926038 1.536711 2.569506 0.000000 5.591832 3.737548 2.346627 4.430704 2.364963 1.208915 3.007864 5.633618 5.330142 6.926077 2.592955 1.532154 3.071306 0.000000 6.965520 4.880253 2.788489 5.858036 1.423481 2.423445 2.411076 6.776111 6.679080 8.342269 3.970475 2.585540 4.444737 1.542491 0.000000 7.434217 6.116674 3.981496 6.597875 2.437522 2.864217 1.429704 7.119249 6.869661 8.868772 5.063063 3.883710 5.155515 2.548369 1.538073 0.000000 4.104254 2.078687 3.410483 2.589042 4.805053 2.968872 5.704082 4.872138 4.340823 5.027295 1.114139 2.217556 2.198482 2.985267 4.439101 5.510877 0.000000 6.037962 2.592752 2.078748 4.512617 2.979803 3.075985 4.892609 6.246667 6.286140 7.139777 2.192864 1.122595 3.531276 2.178157 2.890495 4.364102 2.510148 0.000000 2.910414 2.719883 2.687214 2.104610 5.572540 3.511198 5.813895 2.487396 3.400162 4.250714 2.207971 2.816711 1.109313 3.342162 4.454871 5.090464 3.133288 3.857219 0.000000 2.836774 3.408381 3.554787 2.126285 5.222908 2.398968 4.983923 3.162370 2.490400 4.210488 2.204199 2.938142 1.110861 2.870299 4.263844 4.708851 2.542502 3.923386 1.831486 0.000000 7.184983 4.754060 2.306456 6.042238 2.022395 3.289110 3.392683 6.816012 7.116971 8.548842 4.134941 2.658428 4.645043 2.205366 1.120038 2.225918 4.799304 2.915075 4.435805 4.695545 0.000000 8.466204 6.965491 4.637798 7.624095 2.759718 3.948630 2.001948 8.050339 7.932751 9.908832 6.018967 4.723373 6.169301 3.517872 2.197300 1.108704 6.502572 5.077073 6.012356 5.782162 2.543390 0.000000 6.866306 6.085874 3.972176 6.224939 3.401837 2.952227 2.092456 6.393278 6.265180 8.323622 5.023511 4.046260 4.794156 2.791825 2.210347 1.103031 5.583007 4.761191 4.589935 4.298654 2.676831 1.810717 0.000000 3.682739 0.991349 3.488164 2.211651 6.350541 4.851582 7.483807 4.117590 4.772296 4.317992 2.002519 3.204174 2.522206 4.516846 5.749105 6.895785 2.447309 3.553607 2.833064 3.555499 5.652823 7.787488 6.763900 0.000000 5.366041 2.152946 1.000155 4.054001 4.527281 4.172051 5.977064 5.025085 6.021617 6.476668 2.505237 1.988389 3.135093 3.228721 3.764126 4.979744 3.514813 2.420050 2.753345 3.934928 3.214152 5.609697 4.933061 2.924272 0.000000 8.285476 6.114608 4.505407 7.122453 1.002287 3.162387 2.192862 8.373403 7.807253 9.591788 5.127890 3.866828 5.827252 2.783696 1.992345 2.437615 5.199548 3.724001 6.110096 5.487246 2.840105 2.742904 3.476135 6.998677 5.395278 0.000000 7.031829 6.331585 4.901044 6.301964 3.104956 2.170213 0.995998 7.093669 6.140327 8.385687 5.010368 4.238041 5.026410 2.714541 2.674317 1.997981 5.092194 4.714422 5.334463 4.261984 3.736965 2.851453 2.335494 6.993134 5.852718 2.603519 0.000000 2.285436 5.460407 5.994865 3.423780 8.850246 6.358538 8.486527 0.989328 3.049133 2.903336 5.253983 6.202165 3.839359 6.554546 7.635004 7.882509 5.850854 7.210094 3.408400 4.088330 7.642404 8.777447 7.081717 4.974474 5.860926 9.269022 7.885127 0.000000 2.286862 5.835379 6.731281 3.268216 8.304480 5.233500 7.515803 3.359152 0.989399 2.795119 4.981818 6.118932 3.790520 6.037110 7.413100 7.559073 4.873256 6.986419 4.355233 3.276792 7.933525 8.635512 6.990596 5.454746 6.912002 8.375778 6.617926 3.747034 0.000000 0.8844450 0.2073700 0.1843892 -18.77872 -18.77211 -18.77006 -18.76680 -18.76389 -10.01181 -9.97454 -9.97218 -9.96883 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.54926 -18.82127 -18.81655 -18.81429 -18.79540 -18.77872 -18.77211 -18.77006 -18.76680 -18.76389 -10.01181 -9.97454 -9.97218 -9.96883 -9.95907 -9.95320 -6.52633 -4.74288 -4.74138 -4.74125 -1.05631 -1.02296 -0.98842 -0.97502 -0.96750 -0.96294 -0.95187 -0.94064 -0.93476 -0.72491 -0.69640 -0.66774 -0.62587 -0.60630 -0.57027 -0.54115 -0.51125 -0.50216 -0.49490 -0.48398 -0.47034 -0.45280 -0.44513 -0.43774 -0.42113 -0.41641 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5.413574 3.074960 5.807745 3.028326 3.299513 4.140151 1.533692 2.577964 0.000000 5.855145 3.783854 2.407907 4.535794 2.380776 1.266957 3.039802 5.871022 5.843254 7.223148 2.594873 1.527552 3.127961 0.000000 7.266975 4.951032 2.893805 5.979374 1.482222 2.456325 2.456554 7.074018 7.246280 8.667501 3.985625 2.598832 4.531632 1.539217 0.000000 7.887766 6.258617 4.185870 6.829601 2.470075 2.863843 1.475502 7.577102 7.575796 9.383284 5.127498 3.932126 5.348796 2.561681 1.537788 0.000000 4.248713 2.131334 3.427599 2.680384 4.631348 2.863002 5.521539 5.030499 4.569181 5.205594 1.107373 2.184417 2.166696 2.897836 4.350506 5.413695 0.000000 6.155135 2.586524 2.121557 4.515977 2.829099 3.063708 4.786172 6.420504 6.612090 7.215846 2.151011 1.113609 3.504816 2.135154 2.865917 4.329529 2.443765 0.000000 3.101046 2.791269 2.701835 2.125407 5.590279 3.546356 6.018042 2.710209 3.779231 4.471578 2.201564 2.794399 1.102881 3.357817 4.525244 5.307438 3.100651 3.824192 0.000000 3.003413 3.423628 3.652988 2.143941 5.348064 2.515775 5.229797 3.273538 2.876636 4.466831 2.193880 2.983804 1.102309 2.989448 4.414108 4.957613 2.450986 3.923903 1.820296 0.000000 7.446008 4.894702 2.429363 6.145896 2.083357 3.294356 3.425425 7.075792 7.632376 8.821704 4.186064 2.710091 4.714319 2.181416 1.100276 2.211470 4.773345 2.995882 4.481037 4.802649 0.000000 8.909800 7.082024 4.808377 7.833685 2.770846 3.943955 2.061869 8.509970 8.640861 10.406500 6.058864 4.743686 6.342227 3.508375 2.174056 1.101340 6.387044 5.020448 6.213500 6.015397 2.507994 0.000000 7.407746 6.328045 4.232285 6.538703 3.437948 2.933898 2.147326 6.928327 7.035331 8.952628 5.159391 4.141714 5.060245 2.811731 2.196742 1.107668 5.550068 4.781128 4.891174 4.596183 2.634071 1.802519 0.000000 3.679314 0.993493 3.555444 2.137969 6.257862 4.878931 7.525352 4.301144 4.881429 4.207368 2.007908 3.226236 2.509130 4.540786 5.807129 7.032241 2.482225 3.536562 2.894053 3.505620 5.780188 7.905564 7.006333 0.000000 5.525154 2.202051 0.995604 4.071163 4.461500 4.250911 6.120217 5.289325 6.422026 6.554736 2.515796 1.978874 3.177161 3.254123 3.837860 5.174199 3.518882 2.398870 2.815729 4.011039 3.342487 5.777646 5.220341 2.991040 0.000000 8.488076 5.971489 4.501922 7.127322 1.001564 3.167286 2.155947 8.596347 8.293364 9.803398 4.987355 3.756015 5.810371 2.742545 1.988345 2.399952 4.937198 3.514718 6.093545 5.568348 2.847957 2.718495 3.441223 6.840908 5.308220 0.000000 7.431941 6.332367 5.022244 6.470707 3.120000 2.128577 0.996992 7.479492 6.791370 8.872939 4.970125 4.203963 5.149064 2.705688 2.673038 2.001759 4.867433 4.562995 5.477971 4.465694 3.713571 2.874563 2.352689 6.976028 5.932450 2.554675 0.000000 2.324010 5.759009 6.219352 3.526510 8.993632 6.378667 8.732350 0.989552 2.839589 3.217794 5.407360 6.342932 3.935131 6.650048 7.800679 8.165103 5.942183 7.348854 3.590937 4.020757 7.809016 9.081150 7.424537 5.278683 6.195468 9.345854 8.047075 0.000000 2.323863 5.824252 7.016476 3.287651 8.668338 5.612644 8.126217 3.507681 0.991449 2.928765 5.073444 6.326144 3.979637 6.405409 7.851428 8.178708 4.864153 7.088062 4.610760 3.526188 8.320603 9.264488 7.705377 5.311369 7.122505 8.715329 7.195215 3.686578 0.000000 0.8853721 0.1888551 0.1702825 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 6853 LenP2D= 21888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.77D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1252.93841279411 -1253.12415407345 -0.185741279334 -1253.33223559671 -0.208081523263 -1251.67423870335 1.657996893359 -1253.32132888909 -1.647090185734 -1253.49578758690 -0.174458697814 -1253.49786559666 -0.002078009759 -1253.49847727868 -0.000611682025 -1253.49857933703 -0.000102058344 -1253.49858446255 -0.000005125523 -1253.49855613417 0.000028328380 -1253.49855538624 0.000000747932 -1253.49855639638 -0.000001010139 -1253.49855641799 -0.000000021611 -1253.49855643804 -0.000000020047 -1253.49855643891 -0.000000000870 -1253.49855643891 -0.000000000005 -1253.49855643893 -0.000000000017 -1253.49855644 18 1.249828054742e+03 -5.720936637329e+03 1.835758135843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.94304503e-01 -2.62794746e-01 -1.05646980e+00 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 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.075080821 -0.001638764 -0.018862116 0.012100982 0.021719727 0.004930085 -0.000093408 0.023613717 -0.014980897 -0.005998314 0.011623533 0.023111805 -0.017088232 -0.008688757 0.030645718 0.024852687 -0.076893162 -0.014950448 -0.002717700 -0.031619187 0.009260932 -0.007286393 0.026249690 -0.030616748 -0.012348203 -0.041441090 -0.009077084 0.136527008 -0.002375205 0.020281642 -0.010662935 -0.010002925 0.000896804 -0.001011463 -0.007790624 0.012861661 -0.023572252 -0.000683561 0.010716072 -0.023176287 0.073224340 0.015652465 0.003610789 0.021042422 -0.023051282 -0.005128297 0.013666553 -0.006188037 -0.004392641 -0.002638033 -0.007418980 0.004044877 -0.007145741 -0.003013549 -0.000937353 -0.002659846 0.003331545 0.003013322 0.005063264 0.001459126 0.004704194 -0.012582053 -0.003061213 0.005598172 0.004980862 -0.000428014 0.001732321 0.005153001 -0.002734531 -0.000103047 -0.001519605 0.000570053 -0.002473941 -0.005820656 0.001334365 0.003460473 0.002936747 -0.003320055 -0.001031360 0.002234615 -0.000038346 -0.003827935 -0.000196547 0.002111343 -0.002714244 0.002187281 0.000577685 0.136527008 0.023749848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1253.53691733013 -1253.53693293703 -0.000015606903 -1253.53692904042 0.000003896616 -1253.53693355928 -0.000004518857 -1253.53693369604 -0.000000136765 -1253.53693370547 -0.000000009432 -1253.53693370665 -0.000000001181 -1253.53693370697 -0.000000000320 -1253.53693370697 0.000000000003 -1253.53693370700 -0.000000000033 -1253.53693371 10 1.248547484423e+03 -5.641322428748e+03 1.796719538517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74225 1.22733 0.95365 1.02811 1.04953 0.19515 1.83197 1.82811 1.82848 0.16410 0.16623 0.16608 0.59164 0.53228 0.53633 0.16575 0.29348 0.30188 1.13232 0.85952 0.94022 0.92235 1.03639 1.11399 1.29375 0.27555 0.40033 0.50934 1.13234 0.85948 0.94325 0.92311 1.22117 0.99067 1.22755 0.44462 0.26408 0.46033 1.13241 0.85942 0.93244 0.96433 0.97976 1.28891 1.13954 0.28321 0.51969 0.47605 1.13241 0.85940 0.95042 0.92501 1.25131 1.11188 1.05293 0.48936 0.31777 0.34873 1.13253 0.85916 0.97289 0.87997 1.30320 1.06837 0.99710 0.43370 0.23811 0.36064 1.13236 0.85949 0.94555 0.91371 1.13110 1.01900 1.28294 0.36372 0.30078 0.50996 1.13235 0.85953 0.93672 0.95283 1.22519 1.22212 0.99628 0.53088 0.53473 0.28969 1.13239 0.85948 0.93999 0.95088 1.21849 0.98591 1.22688 0.51065 0.30451 0.53923 1.13277 0.85898 0.97387 0.99659 0.94028 1.19461 1.16826 0.33507 0.49734 0.47939 1.17443 0.81404 0.74270 0.55523 0.85413 0.81872 0.87824 0.05525 0.08800 0.12034 1.17438 0.81396 0.73818 0.62038 0.88987 0.76700 0.91713 0.05203 0.04201 0.15303 1.17443 0.81411 0.74865 0.63762 0.63687 1.00457 0.93668 0.00090 0.23244 0.10255 1.17474 0.81370 0.80375 0.37192 0.92047 0.84002 0.65878 0.01789 0.02430 0.16095 1.17440 0.81398 0.74214 0.59463 0.84130 0.98007 0.74557 0.02607 0.24083 0.02157 1.17440 0.81422 0.74106 0.63289 0.96209 0.72432 0.90477 0.22695 0.05968 0.14706 0.51295 0.25351 0.50454 0.21174 0.50824 0.22769 0.50882 0.22004 0.51016 0.20540 0.51367 0.23915 0.51170 0.27532 0.47159 0.14105 0.47076 0.14840 0.47076 0.16568 0.47269 0.15431 0.46543 0.12606 0.46710 0.13297 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O O O O O O O O O C C C C C C H H H H H H H H H H H H H 1.397645 -0.483769 -0.466609 -0.575740 -0.439234 -0.245647 -0.458617 -0.680317 -0.668410 -0.577162 -0.101094 -0.167966 -0.288830 0.213485 -0.180565 -0.387448 0.233540 0.283725 0.264076 0.271141 0.284443 0.247179 0.212972 0.387358 0.380844 0.363560 0.372996 0.408516 0.399930 0.00000 2.96388457e-01 -5.64345738e-01 -1.02985800e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7533 -1.4344 -2.6176 3.0785 -122.8211 -100.7784 -95.4672 -10.7563 -2.1710 -2.7868 -16.4655 5.5772 10.8883 -10.7563 -2.1710 -2.7868 -149.5704 -23.1111 -51.2701 17.8012 -17.2292 -53.5788 14.1845 -11.1958 0.9783 14.5253 -6819.6083 -702.1070 -825.7009 -367.2862 593.7338 -175.8703 -129.2842 437.1494 -202.0549 -1071.9613 -979.4002 -315.1332 -73.5108 181.2690 15.9552 0 -1253.5369337 3.032E-9 1.987E-5 -12.2416993,4.1464928,8.0952065,-7.9970455,-1.6141172,-2.0719523 C01 [X(C6H13O9P1)] 0.2963885 -0.5643457 -1.029858 @ -0.000043155 0.000054133 -0.000009777 0.000006679 -0.000001844 -0.000012096 -0.000001888 -0.000031605 0.000028603 0.000030279 0.000042190 -0.000039079 0.000003383 -0.000014930 -0.000015071 -0.000002529 -0.000053624 -0.000014921 0.000003518 0.000029149 -0.000011988 0.000043246 -0.000028796 0.000036554 -0.000037664 -0.000027346 -0.000012921 0.000010903 -0.000000137 0.000016038 -0.000008746 -0.000016964 -0.000009451 -0.000001637 0.000034432 -0.000026990 -0.000000267 -0.000038766 0.000022435 -0.000017019 0.000063236 0.000024555 0.000005456 -0.000005024 0.000018026 0.000000624 -0.000021620 0.000004307 0.000010909 -0.000004737 -0.000004404 -0.000007404 -0.000003888 0.000008345 0.000008027 0.000005421 0.000003795 -0.000002281 0.000005558 -0.000009425 0.000000060 0.000007541 -0.000006316 -0.000000177 0.000010794 0.000003199 -0.000000120 0.000007379 -0.000001994 -0.000006340 -0.000008792 0.000009716 0.000003703 -0.000002714 0.000002902 0.000000575 -0.000000348 0.000009294 0.000005470 -0.000005430 0.000002601 -0.000014872 0.000006374 -0.000003326 0.000011264 0.000000356 -0.000012612 247.03256099999993 AuxInfo=1/0/N:16,13,15,11,14,12,7,5,2,6,3,8,9,10,4,1/E:(12,13)/CRV:5.3,10.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCC3CCHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s14;s7s15;s11;s12;s13;s13;s15;s16;s16;s2;s3;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000193886 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C6H13O9P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.03256099999993 0 1 AuxInfo=1/0/N:16,13,15,11,14,12,7,5,2,6,3,8,9,10,4,1/E:(12,13)/CRV:5.3,10.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCC3CCHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s14;s7s15;s11;s12;s13;s13;s15;s16;s16;s2;s3;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15678.inp" -scrdir="/scratch/" chk=000193886-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193886 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 31 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000052 0.066148 0.021709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.045104e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1342.5184730917 194 448 194 68 68 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03256099999993 AuxInfo=1/0/N:16,13,15,11,14,12,7,5,2,6,3,8,9,10,4,1/E:(12,13)/CRV:5.3,10.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCC3CCHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s14;s7s15;s11;s12;s13;s13;s15;s16;s16;s2;s3;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.329265 0.000000 5.651902 2.727446 0.000000 1.704032 2.674088 4.239213 0.000000 8.175803 5.336419 3.686627 6.741572 0.000000 5.502062 4.306901 3.481200 4.386280 3.185597 0.000000 8.222838 6.796850 5.171117 7.196938 2.773455 2.842504 0.000000 1.711238 4.769646 5.356317 2.604294 8.204302 5.679135 8.157462 0.000000 1.731798 5.342949 6.297185 2.756542 8.176832 5.145989 7.674312 2.613362 0.000000 1.579105 5.068776 6.852315 2.745741 9.470126 6.901297 9.681924 2.858698 2.803492 0.000000 4.014574 1.472786 2.473952 2.373289 4.507915 2.888042 5.528160 4.459977 4.577127 5.089698 0.000000 5.335087 2.360219 1.467692 3.788353 3.121321 2.448019 4.526720 5.443291 5.754383 6.530459 1.541730 0.000000 2.796683 2.462755 3.049647 1.500469 5.413573 3.074960 5.807744 3.028326 3.299513 4.140152 1.533691 2.577963 0.000000 5.855145 3.783853 2.407907 4.535793 2.380777 1.266957 3.039802 5.871022 5.843254 7.223148 2.594872 1.527551 3.127960 0.000000 7.266974 4.951031 2.893805 5.979373 1.482222 2.456325 2.456553 7.074018 7.246280 8.667502 3.985625 2.598833 4.531631 1.539217 0.000000 7.887765 6.258617 4.185870 6.829600 2.470075 2.863843 1.475502 7.577101 7.575796 9.383285 5.127498 3.932126 5.348796 2.561681 1.537788 0.000000 4.248713 2.131335 3.427599 2.680384 4.631349 2.863002 5.521539 5.030499 4.569181 5.205595 1.107374 2.184417 2.166696 2.897836 4.350507 5.413696 0.000000 6.155135 2.586524 2.121556 4.515977 2.829099 3.063708 4.786171 6.420504 6.612090 7.215847 2.151011 1.113608 3.504815 2.135154 2.865917 4.329529 2.443765 0.000000 3.101046 2.791269 2.701835 2.125407 5.590279 3.546356 6.018041 2.710209 3.779231 4.471579 2.201564 2.794399 1.102881 3.357816 4.525243 5.307438 3.100652 3.824192 0.000000 3.003413 3.423628 3.652988 2.143940 5.348064 2.515775 5.229796 3.273538 2.876636 4.466832 2.193880 2.983803 1.102310 2.989448 4.414108 4.957612 2.450986 3.923902 1.820296 0.000000 7.446008 4.894702 2.429363 6.145896 2.083357 3.294356 3.425424 7.075792 7.632376 8.821704 4.186064 2.710092 4.714319 2.181416 1.100276 2.211469 4.773346 2.995882 4.481037 4.802649 0.000000 8.909800 7.082024 4.808377 7.833684 2.770846 3.943955 2.061869 8.509970 8.640861 10.406500 6.058864 4.743686 6.342226 3.508375 2.174056 1.101340 6.387045 5.020448 6.213500 6.015397 2.507993 0.000000 7.407746 6.328045 4.232286 6.538702 3.437948 2.933898 2.147325 6.928326 7.035331 8.952628 5.159391 4.141714 5.060244 2.811731 2.196742 1.107668 5.550069 4.781127 4.891174 4.596183 2.634071 1.802519 0.000000 3.679314 0.993493 3.555445 2.137969 6.257862 4.878931 7.525351 4.301145 4.881429 4.207368 2.007908 3.226235 2.509130 4.540786 5.807129 7.032241 2.482226 3.536562 2.894054 3.505620 5.780188 7.905564 7.006333 0.000000 5.525154 2.202051 0.995603 4.071163 4.461500 4.250911 6.120217 5.289325 6.422026 6.554736 2.515795 1.978874 3.177160 3.254122 3.837860 5.174199 3.518882 2.398870 2.815729 4.011038 3.342487 5.777646 5.220341 2.991040 0.000000 8.488076 5.971489 4.501922 7.127322 1.001565 3.167285 2.155947 8.596346 8.293363 9.803398 4.987355 3.756015 5.810371 2.742545 1.988345 2.399952 4.937199 3.514718 6.093544 5.568348 2.847957 2.718495 3.441223 6.840908 5.308220 0.000000 7.431941 6.332366 5.022244 6.470707 3.119999 2.128577 0.996992 7.479492 6.791370 8.872940 4.970125 4.203963 5.149064 2.705688 2.673038 2.001760 4.867433 4.562995 5.477970 4.465694 3.713571 2.874563 2.352689 6.976028 5.932450 2.554674 0.000000 2.324010 5.759008 6.219353 3.526510 8.993632 6.378667 8.732350 0.989551 2.839590 3.217793 5.407360 6.342932 3.935131 6.650048 7.800679 8.165103 5.942183 7.348854 3.590937 4.020758 7.809016 9.081151 7.424537 5.278683 6.195468 9.345854 8.047075 0.000000 2.323864 5.824252 7.016477 3.287651 8.668338 5.612644 8.126217 3.507682 0.991450 2.928766 5.073444 6.326144 3.979638 6.405409 7.851429 8.178708 4.864153 7.088062 4.610761 3.526188 8.320603 9.264488 7.705377 5.311369 7.122505 8.715329 7.195215 3.686579 0.000000 C6H13O9P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03256099999993 AuxInfo=1/0/N:16,13,15,11,14,12,7,5,2,6,3,8,9,10,4,1/E:(12,13)/CRV:5.3,10.1,14.1,16.4/rA:29P4OOOOO1OOOO1CCCC3CCHHHHHHHHHHHHH/rB:;;s1;;;;s1;s1;s1;s2;s3s11;s4s11;s6s12;s5s14;s7s15;s11;s12;s13;s13;s15;s16;s16;s2;s3;s5;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8853722 0.1888551 0.1702825 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= 8001 NPrTT= 40277 LenC2= 6853 LenP2D= 21888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.77D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1252.96117410886 -1253.11218692659 -0.151012817737 -1253.11722501820 -0.005038091607 -1251.91939429749 1.197830720713 -1253.47320485978 -1.553810562289 -1253.51285696354 -0.039652103765 -1253.53262675162 -0.019769788077 -1253.53616043196 -0.003533680337 -1253.53675683907 -0.000596407111 -1253.53677800068 -0.000021161613 -1253.53678184239 -0.000003841712 -1253.53693318592 -0.000151343531 -1253.53693173700 0.000001448926 -1253.53693353669 -0.000001799696 -1253.53693351569 0.000000021005 -1253.53693355073 -0.000000035038 -1253.53693355274 -0.000000002011 -1253.53693355279 -0.000000000055 -1253.53693355280 -0.000000000011 -1253.53693355 19 1.248547474720e+03 -5.641322352832e+03 1.796719471469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614113. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.52D-15 1.11D-09 XBig12= 1.70D+02 3.67D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.52D-15 1.11D-09 XBig12= 8.69D+01 2.74D+00. 87 vectors produced by pass 2 Test12= 9.52D-15 1.11D-09 XBig12= 1.97D-01 9.06D-02. 87 vectors produced by pass 3 Test12= 9.52D-15 1.11D-09 XBig12= 1.55D-04 1.11D-03. 68 vectors produced by pass 4 Test12= 9.52D-15 1.11D-09 XBig12= 1.81D-08 1.34D-05. 9 vectors produced by pass 5 Test12= 9.52D-15 1.11D-09 XBig12= 1.11D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 9.52D-15 1.11D-09 XBig12= 3.75D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.326 0.311 111.816 4.366 2.360 97.650 223.950 1.759 205.933 15.350 9.213 174.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1457.700S 2017-10-21T22:09:44.000+02:00 -76.55354 -18.82643 -18.82478 -18.82453 -18.80113 -18.78144 -18.77991 -18.77975 -18.77690 -18.77397 -10.02361 -9.98227 -9.98109 -9.97576 -9.97201 -9.96248 -6.52189 -4.73837 -4.73820 -4.73762 -1.02010 -0.99788 -0.97259 -0.96494 -0.95670 -0.95392 -0.93564 -0.92851 -0.91076 -0.73305 -0.70713 -0.67345 -0.62567 -0.60252 -0.56828 -0.52845 -0.50496 -0.50219 -0.49258 -0.48345 -0.46960 -0.45232 -0.44506 -0.43869 -0.42410 -0.41314 -0.40203 -0.39231 -0.38971 -0.38216 -0.37273 -0.35505 -0.35047 -0.34125 -0.32083 -0.31500 -0.31436 -0.30935 -0.30798 -0.29299 -0.28885 -0.27428 -0.26917 -0.26512 -0.24714 -0.24597 -0.24183 -0.21907 -0.11289 -0.08871 -0.01707 -0.00890 0.02571 0.02769 0.03663 0.05400 0.05942 0.07556 0.08300 0.08702 0.09347 0.10767 0.11191 0.11756 0.12195 0.13024 0.13348 0.13518 0.14940 0.15846 0.17495 0.18440 0.19753 0.20450 0.22626 0.24661 0.25092 0.27381 0.29576 0.30102 0.31625 0.32082 0.32717 0.34582 0.35540 0.36581 0.37984 0.38510 0.40185 0.40550 0.41183 0.43346 0.43754 0.44797 0.46158 0.48572 0.49431 0.51534 0.54849 0.57903 0.58806 0.59684 0.61151 0.62391 0.62629 0.63436 0.64140 0.66958 0.69181 0.70904 0.71983 0.73179 0.74144 0.74863 0.75780 0.78279 0.79007 0.80029 0.81101 0.82190 0.83598 0.84183 0.86048 0.88740 0.90714 0.91845 0.93092 0.93892 0.95826 0.96496 0.96915 0.99318 1.00834 1.01663 1.02674 1.05623 1.08712 1.09825 1.11580 1.12411 1.18850 1.20216 1.24347 1.30010 1.32416 1.32928 1.44821 1.51371 1.57434 1.63133 1.67398 1.69620 1.72422 1.73391 4.55525 4.57552 4.66840 6.11310 22.36991 22.49745 22.51435 22.56580 22.60889 22.62159 41.34702 41.39441 41.44908 41.45681 41.48454 41.48786 41.50054 41.50461 41.51973 166.45425 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O O O O O O O O O C C C C C C H H H H H H H H H H H H H 1.397631 -0.483769 -0.466621 -0.575747 -0.439194 -0.245600 -0.458615 -0.680282 -0.668392 -0.577206 -0.100947 -0.167982 -0.288789 0.213424 -0.180783 -0.387302 0.233476 0.283704 0.264030 0.271138 0.284498 0.247166 0.212967 0.387353 0.380838 0.363566 0.372993 0.408508 0.399937 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O O O O O O C C C C C C 1.397631 -0.096416 -0.085783 -0.575747 -0.075627 -0.245600 -0.085621 -0.271774 -0.268455 -0.577206 0.132529 0.115722 0.246379 0.213424 0.103715 0.072831 0.00000 -5.15820562e-01 -1.03243650e+00 3.67453274e-01 1.47325820e+02 3.11083043e-01 1.11816349e+02 4.36560390e+00 2.36025534e+00 9.76499488e+01 -7.7197 -2.9575 -0.0009 -0.0006 0.0012 4.0570 17.3292 28.3797 30.3604 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9574 28.2978 30.3415 47.8026 69.5774 89.1435 98.3996 120.3029 150.9176 163.1922 171.5246 201.7690 209.6520 237.7710 242.5490 253.3113 293.7445 308.0451 321.3138 335.6481 350.3945 378.2255 390.8290 414.7413 464.8447 479.9023 518.7773 536.6632 558.2582 585.4004 639.2021 669.5753 686.2275 730.5155 761.6158 793.7107 810.5845 835.4313 861.2300 909.4130 934.9732 946.6635 1003.5717 1009.1063 1014.0632 1015.3220 1032.5058 1064.3561 1077.7923 1093.8366 1126.6174 1163.2354 1178.8791 1203.7816 1222.8504 1227.9790 1281.7074 1310.2610 1324.1964 1328.9605 1332.0988 1376.9578 1381.6238 1387.8990 1400.6757 1455.4359 1470.4986 1600.6619 2943.9826 3000.5316 3014.5950 3033.8557 3093.3548 3100.9741 3117.8640 3407.9334 3474.0759 3504.9713 3533.1061 3591.5121 3613.5147 7.0219 6.3432 7.4708 5.4500 8.0837 7.9773 4.3942 5.0764 3.2155 4.0249 3.3891 2.7806 5.3528 5.8098 3.2581 4.2033 2.7715 3.5098 5.6861 5.7478 4.4348 1.7547 5.3745 7.1596 2.2948 1.1770 1.4021 2.2358 1.3033 4.3272 7.3818 1.5079 2.4427 9.6614 5.8723 3.9346 6.1729 3.5469 3.4543 2.6917 3.5023 7.0053 1.3866 3.3571 1.7463 1.3131 3.3656 2.2762 2.5635 5.7611 1.9944 1.1044 1.1285 1.1544 1.3577 1.1468 1.2843 1.2508 1.4474 1.2701 1.3169 1.2747 1.2790 1.5336 1.9114 1.0820 1.0837 9.8093 1.0800 1.0655 1.0852 1.0556 1.0886 1.0976 1.1105 1.0649 1.0651 1.0648 1.0652 1.0662 1.0666 0.0012 0.0030 0.0041 0.0073 0.0231 0.0373 0.0251 0.0433 0.0431 0.0632 0.0587 0.0667 0.1386 0.1935 0.1129 0.1589 0.1409 0.1962 0.3459 0.3815 0.3208 0.1479 0.4837 0.7256 0.2922 0.1597 0.2223 0.3794 0.2393 0.8737 1.7770 0.3983 0.6777 3.0377 2.0069 1.4604 2.3896 1.4585 1.5096 1.3116 1.8039 3.6989 0.8228 2.0141 1.0580 0.7976 2.1140 1.5193 1.7545 4.0612 1.4915 0.8805 0.9240 0.9856 1.1962 1.0189 1.2430 1.2652 1.4953 1.3217 1.3768 1.4239 1.4385 1.7405 2.2094 1.3504 1.3806 14.8077 5.5149 5.6518 5.8104 5.7247 6.1374 6.2184 6.3606 7.2868 7.5738 7.7068 7.8345 8.1033 8.2054 1.7314 1.0639 1.2413 1.5578 3.5743 0.1109 9.1922 1.2132 54.2741 16.1314 25.4129 40.0303 6.5322 7.6236 23.9844 16.9881 18.4266 25.4820 2.0932 54.6922 58.6816 83.5277 34.5374 9.3266 118.1274 117.4877 202.1851 19.5358 53.1034 30.7029 5.5470 335.7520 26.0708 243.4047 178.8785 9.7620 20.5809 21.7682 25.8171 27.1542 32.1973 187.8459 37.5601 88.3087 74.3999 114.7904 55.7664 10.5107 45.3822 162.1418 50.1828 44.0795 24.0154 50.6570 38.7830 24.8935 2.1563 11.5498 25.2909 14.1114 34.2757 59.5924 43.7297 18.1417 15.8857 10.4512 16.0260 82.6254 17.1116 38.5732 30.3806 8.4652 4.5318 18.4388 5.5982 47.3367 43.5932 35.8378 40.9116 72.3815 77.2770 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.01 -0.03 0.01 -0.01 0.07 -0.03 -0.11 0.11 0.01 -0.06 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