Gaussian 09 GINC-KIMIK2151 CBGUSER 000123189 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 92.0523 0 1 AuxInfo=1/0/N:5,6,3,4,7,2,1/CRV:1.3,2.3,5.3,6.1/rA:13OO1CCC3C3C3HHHHHH/rB:;;s1;s3;s4s5;s1s2s3;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21781.inp" -scrdir="/scratch/" chk=000123189.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123189 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 3 3 4 4 4 5 5 6 4 7 7 5 7 8 9 6 10 11 6 12 13 1.4446 1.3497 1.2304 1.4822 1.5093 1.0956 1.0956 1.4832 1.0947 1.0946 1.3319 1.0859 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 5 7 7 8 1 1 1 6 6 10 3 3 6 4 4 5 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 9 8 9 9 6 10 11 10 11 11 6 12 12 5 13 13 2 3 3 125.4372 115.8813 108.5607 108.5504 107.4769 107.4573 108.7326 115.1805 107.0672 107.0735 109.7576 109.7562 107.7175 122.6055 118.0041 119.3904 122.0822 118.2416 119.6762 120.8295 118.8131 120.3573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 7 7 8 8 9 9 5 5 8 8 9 9 1 1 10 10 11 11 3 3 12 12 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 4 4 4 7 7 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 10 11 2 3 6 12 6 12 6 12 1 2 1 2 1 2 5 13 5 13 5 13 4 13 4 13 -0.0424 -122.3922 122.3105 -179.9614 -0.0475 -0.1491 179.902 120.85 -59.099 -121.1146 58.9364 0.1383 -179.9474 -121.4408 58.4735 121.6892 -58.3965 0.0357 -179.9336 120.9308 -59.0384 -120.8668 59.164 0.0633 -179.9679 -179.9884 -0.0196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1464 LenP2D= 5757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.68D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00866 0.01241 0.01636 0.01789 0.02038 0.03584 0.04266 0.05562 0.06365 0.07151 0.10236 0.12038 0.12353 0.12767 0.15363 0.15999 0.18360 0.22181 0.22879 0.24845 0.27976 0.31226 0.32888 0.33829 0.34193 0.34262 0.34283 0.35251 0.35321 0.35554 0.46660 0.60893 0.85921 RFO step: Lambda=-1.13635583D-07. 1 2 0.00012143 0.00000002 0.00000106 0.00000106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.81142 2.64577 2.35492 2.85374 2.89060 2.09432 2.09426 2.84202 2.09176 2.09179 2.55597 2.07260 2.07250 2.15940 2.02524 1.93736 1.93747 1.86076 1.86072 1.82997 2.01345 1.83968 1.83983 1.94130 1.94132 1.87968 2.13641 2.04528 2.10149 2.14638 2.02190 2.11490 2.06104 2.08548 2.13666 -0.00100 -2.14969 2.14783 -3.14141 -0.00019 -0.00127 3.14041 2.12628 -1.01524 -2.12884 1.01284 0.00131 -3.14067 -2.16635 0.97486 2.16907 -0.97291 0.00108 -3.14055 2.09492 -1.04670 -2.09298 1.04857 0.00006 -3.14149 3.14157 0.00002 0.00005 0.00014 -0.00016 0.00008 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00008 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00019 0.00021 -0.00011 -0.00012 -0.00017 -0.00003 -0.00003 -0.00013 -0.00006 -0.00006 -0.00005 -0.00004 -0.00002 -0.00016 0.00008 -0.00010 -0.00011 0.00001 0.00003 0.00009 0.00003 -0.00005 -0.00006 0.00001 0.00001 0.00007 -0.00002 0.00004 -0.00002 0.00005 0.00001 -0.00006 -0.00003 0.00002 0.00002 -0.00004 -0.00003 -0.00006 -0.00018 0.00012 0.00005 0.00004 0.00005 0.00004 0.00004 0.00003 -0.00012 0.00020 -0.00006 0.00026 -0.00018 0.00014 -0.00003 0.00000 -0.00008 -0.00005 0.00003 0.00005 0.00002 -0.00001 0.00003 0.00000 0.00009 0.00022 -0.00010 0.00031 0.00006 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00015 0.00005 0.00006 0.00011 -0.00008 -0.00009 -0.00009 0.00008 0.00008 0.00012 -0.00003 -0.00009 -0.00010 0.00012 0.00012 -0.00004 0.00007 0.00006 -0.00013 -0.00001 0.00022 -0.00020 -0.00012 -0.00005 0.00017 -0.00001 -0.00008 0.00005 0.00003 0.00007 0.00005 0.00005 0.00003 0.00003 0.00007 0.00007 -0.00009 -0.00004 0.00002 0.00006 -0.00019 -0.00014 -0.00003 -0.00002 -0.00008 -0.00007 0.00004 0.00004 0.00001 0.00000 0.00001 0.00000 0.00028 0.00043 -0.00022 0.00020 -0.00011 -0.00004 -0.00003 -0.00013 0.00001 0.00001 0.00010 0.00001 0.00004 -0.00005 0.00000 -0.00019 -0.00019 0.00009 0.00011 0.00022 -0.00001 -0.00015 -0.00016 0.00013 0.00013 0.00003 0.00004 0.00010 -0.00014 0.00004 0.00023 -0.00026 -0.00016 -0.00003 0.00019 -0.00005 -0.00011 -0.00001 -0.00016 0.00019 0.00011 0.00010 0.00008 0.00007 0.00011 0.00010 -0.00021 0.00015 -0.00004 0.00032 -0.00037 -0.00001 -0.00006 -0.00002 -0.00015 -0.00012 0.00006 0.00009 0.00003 -0.00001 0.00004 0.00000 2.81170 2.64620 2.35470 2.85394 2.89049 2.09428 2.09423 2.84189 2.09177 2.09180 2.55606 2.07261 2.07254 2.15936 2.02524 1.93718 1.93728 1.86085 1.86083 1.83019 2.01344 1.83953 1.83967 1.94143 1.94145 1.87971 2.13646 2.04538 2.10135 2.14641 2.02213 2.11464 2.06088 2.08545 2.13685 -0.00106 -2.14980 2.14782 -3.14157 0.00000 -0.00116 3.14050 2.12635 -1.01517 -2.12872 1.01294 0.00110 -3.14052 -2.16639 0.97518 2.16870 -0.97292 0.00102 -3.14057 2.09477 -1.04683 -2.09292 1.04867 0.00009 -3.14151 -3.14158 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000034 0.000484 0.000121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.050415e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 3 3 3 3 4 4 4 5 5 6 4 7 7 5 7 8 9 6 10 11 6 12 13 1.4877 1.4001 1.2462 1.5101 1.5296 1.1083 1.1082 1.5039 1.1069 1.1069 1.3526 1.0968 1.0967 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 4 5 5 5 7 7 8 1 1 1 6 6 10 3 3 6 4 4 5 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 8 9 8 9 9 6 10 11 10 11 11 6 12 12 5 13 13 2 3 3 123.7248 116.0377 111.0027 111.0087 106.6139 106.6115 104.8495 115.3622 105.4057 105.4147 111.2285 111.2295 107.6977 122.4075 117.1859 120.4066 122.9784 115.8466 121.175 118.0889 119.4895 122.4216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 7 7 8 8 9 9 5 5 8 8 9 9 1 1 10 10 11 11 3 3 12 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 4 4 4 7 7 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 10 11 2 3 6 12 6 12 6 12 1 2 1 2 1 2 5 13 5 13 5 13 4 13 4 -0.0573 -123.1684 123.0616 -179.9897 -0.0108 -0.0725 179.932 121.8266 -58.1688 -121.9733 58.0312 0.075 -179.9471 -124.1225 55.8554 124.2784 -55.7437 0.0618 -179.9402 120.0302 -59.9718 -119.9192 60.0788 0.0035 -179.9944 -180.0012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 92.0523 AuxInfo=1/0/N:5,6,3,4,7,2,1/CRV:1.3,2.3,5.3,6.1/rA:13OO1CCC3C3C3HHHHHH/rB:;;s1;s3;s4s5;s1s2s3;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;; 0.000000 2.244515 0.000000 2.462383 2.381008 0.000000 1.444588 3.595708 2.918333 0.000000 2.810882 3.668217 1.482239 2.464135 0.000000 2.471798 4.098903 2.469494 1.483159 1.331856 0.000000 1.349694 1.230441 1.509324 2.483843 2.535386 2.868470 0.000000 3.158219 2.666778 1.095623 3.665374 2.105059 3.166754 2.114640 0.000000 3.159395 2.665964 1.095560 3.667357 2.104881 3.168047 2.114338 1.780902 0.000000 2.052637 4.179697 3.672020 1.094655 3.175929 2.120302 3.167291 4.560603 4.203619 0.000000 2.052709 4.179178 3.670675 1.094642 3.175553 2.120275 3.166919 4.199418 4.561106 1.768001 0.000000 3.896646 4.566946 2.210793 3.447908 1.085873 2.091042 3.520564 2.540608 2.539466 4.080567 4.080362 0.000000 3.455990 5.184080 3.452883 2.214032 2.093782 1.085563 3.953648 4.067982 4.069109 2.562087 2.562782 2.402218 0.000000 5.0639656 2.6688362 1.7869575 -9.92145 -9.92069 -1.02769 -0.94686 -0.76522 -0.71613 -0.63633 -0.56973 -0.49047 -0.46457 -0.45910 -0.43552 -0.41504 -0.38115 -0.36756 -0.35439 -0.34528 -0.29073 -0.25962 -0.23912 -0.21951 -0.04317 -0.02620 0.04512 0.09955 0.10289 0.11165 0.12690 0.15106 0.16859 0.16903 0.19473 0.20130 0.22222 0.22473 0.25519 0.27760 0.29410 0.30033 0.30243 0.36170 0.36554 0.36687 0.38754 0.39607 0.41481 0.42273 0.47012 0.51958 0.55438 0.57006 0.63760 0.71830 0.74684 0.77850 0.84637 0.85223 0.86108 0.86297 0.91014 0.96304 1.04232 1.04916 1.09959 1.10755 1.18981 1.23753 1.37239 1.63574 1.72787 22.32132 22.44515 22.53999 22.60267 22.69924 41.48488 41.56173 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 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 -18.81022 -18.74923 -10.03066 -9.97464 -9.92200 -9.92145 -9.92069 -1.02769 -0.94686 -0.76522 -0.71613 -0.63633 -0.56973 -0.49047 -0.46457 -0.45910 -0.43552 -0.41504 -0.38115 -0.36756 -0.35439 -0.34528 -0.29073 -0.25962 -0.23912 -0.21951 -0.04317 -0.02620 0.04512 0.09955 0.10289 0.11165 0.12690 0.15106 0.16859 0.16903 0.19473 0.20130 0.22222 0.22473 0.25519 0.27760 0.29410 0.30033 0.30243 0.36170 0.36554 0.36687 0.38754 0.39607 0.41481 0.42273 0.47012 0.51958 0.55438 0.57006 0.63760 0.71830 0.74684 0.77850 0.84637 0.85223 0.86108 0.86297 0.91014 0.96304 1.04232 1.04916 1.09959 1.10755 1.18981 1.23753 1.37239 1.63574 1.72787 22.32132 22.44515 22.53999 22.60267 22.69924 41.48488 41.56173 0.58052 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.10680 0.06552 0.03042 0.00609 0.01085 -0.03119 -0.00102 0.02737 0.00006 -0.01758 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0.00059 -0.01120 -0.00065 0.00003 0.00860 -0.00834 0.02052 0.02326 -0.02656 0.00002 -0.04598 0.00005 0.16788 -0.04859 0.00023 -0.07486 -0.06173 -0.00009 0.00015 -0.09519 0.00044 -0.00011 0.29104 -0.15593 -0.35357 -0.50781 -0.63842 1.23903 -0.26647 -0.02550 0.00032 0.34585 -0.00260 -0.53065 -1.92243 0.28841 -0.02737 0.13924 0.00102 -0.60775 -0.00420 -0.00416 0.59867 -0.00024 2.14896 0.77059 0.62152 1.57017 -2.77586 -0.68658 1.68073 -0.64863 -0.00098 -0.10336 -0.31676 0.00594 -0.27242 0.45804 -0.96767 -0.01603 -2.01385 0.04212 -0.83912 -0.00310 2.57052 -0.75591 -3.14859 0.58652 -0.32037 -0.13829 0.02301 0.07671 -0.04632 0.01722 -0.00131 -0.05509 0.00006 0.00001 -0.00020 -0.00038 -0.00010 -0.00044 -0.00010 0.00193 -0.00316 0.05941 0.04355 -0.07186 -0.06691 0.01408 -0.21087 -0.00034 0.04092 0.00029 0.05539 0.08249 0.00017 0.16172 0.07924 0.00008 0.00008 0.00937 0.00002 0.00004 0.08629 0.03157 -0.03321 -0.03770 0.03708 0.10705 -0.02199 -0.00195 0.00042 0.04812 -0.00004 0.03939 0.08024 -0.03583 -0.04451 -0.10934 -0.00077 0.11772 0.00240 0.00136 0.08575 0.00074 0.01615 -0.00256 0.09034 -0.14472 0.01283 -0.18827 -0.01957 -0.09366 -0.00023 0.04771 0.03706 0.00032 -0.21706 0.06759 -0.12307 0.11986 0.77846 -0.01593 0.13403 -0.00093 0.39571 0.89394 -0.86275 0.20971 0.09378 0.03083 -0.00954 0.00888 -0.00510 0.00271 -0.00398 0.00201 -0.00009 0.00051 0.00067 0.00202 0.00032 0.00233 0.00097 0.00105 -0.01396 -0.01001 -0.01586 -0.02685 -0.02236 0.03193 -0.08374 -0.00007 0.00518 0.00015 0.08502 0.09913 0.00025 0.12229 0.11162 0.00020 0.00006 0.02119 -0.00004 0.00004 0.25159 -0.07547 -0.60126 -0.38270 -0.37572 1.38531 -0.31139 -0.02785 0.00042 -0.31443 0.00296 0.35754 1.72088 0.39520 -0.61882 -0.78118 -0.00604 1.53411 0.02558 0.01169 -0.14964 0.00176 -0.20336 -0.11110 1.35969 -2.74407 2.02842 -0.01558 -1.82304 -0.69436 -0.00042 0.44641 -0.90012 -0.00137 -0.23736 -0.66882 0.05959 -1.15148 -1.98698 0.04248 -0.22667 0.00292 -1.21313 -2.57835 2.97099 -0.50219 -0.69196 -0.13537 0.06065 -0.06109 0.03018 -0.00443 0.00812 -0.05554 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13224 0.85945 0.94677 0.84160 1.03985 1.17238 1.26115 0.18918 0.29454 0.45222 1.13251 0.85917 0.97657 0.84634 1.06239 1.31547 1.01022 0.20549 0.44870 0.36122 1.17414 0.81423 0.73138 0.63264 0.89167 0.89925 0.94977 0.06530 0.15454 0.22947 1.17432 0.81420 0.75093 0.60617 0.69030 0.95381 0.99009 0.04356 0.11521 0.19617 1.17439 0.81421 0.75324 0.45931 0.90230 0.95037 0.76288 0.01701 0.10351 0.23519 1.17434 0.81421 0.75171 0.47299 0.93815 0.91186 0.78278 0.14284 -0.02917 0.25352 1.17453 0.81407 0.80405 0.21325 0.88321 0.85374 0.73962 0.02785 0.12821 0.15441 0.50829 0.23147 0.50834 0.23153 0.51526 0.24824 0.51526 0.24823 0.51914 0.24484 0.51585 0.25033 -4.9321 1.1526 -0.0023 5.0650 -47.3247 -37.2845 -40.1508 3.5656 -0.0024 0.0006 -5.7380 4.3022 1.4359 3.5656 -0.0024 0.0006 -26.9174 2.4558 -0.0063 -4.6934 -2.2301 0.0076 6.2591 -2.0121 0.0043 -0.0023 -533.1769 -286.1786 -51.2126 -6.4243 -0.0250 -0.4050 0.0114 0.0100 -0.0077 -126.7619 -94.7114 -53.1227 0.0103 -0.0029 3.8229 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:5,6,3,4,7,2,1/CRV:1.3,2.3,5.3,6.1/rA:13OO1CCC3C3C3HHHHHH/rB:;;s1;s3;s4s5;s1s2s3;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;; 0.000000 2.270716 0.000000 2.531500 2.436538 0.000000 1.487740 3.656841 2.980550 0.000000 2.885048 3.739736 1.510135 2.511115 0.000000 2.528232 4.161491 2.509837 1.503931 1.352559 0.000000 1.400080 1.246170 1.529637 2.546866 2.578423 2.915758 0.000000 3.239598 2.702544 1.108264 3.758737 2.169897 3.247951 2.130129 0.000000 3.240449 2.701826 1.108237 3.760213 2.169952 3.248788 2.130077 1.756696 0.000000 2.076915 4.228043 3.740354 1.106912 3.240130 2.166244 3.225461 4.655950 4.307330 0.000000 2.077046 4.227691 3.739172 1.106928 3.239546 2.166268 3.224979 4.303969 4.656165 1.787595 0.000000 3.981512 4.644150 2.235364 3.507972 1.096772 2.129312 3.566407 2.599640 2.598927 4.162465 4.162028 0.000000 3.506574 5.256220 3.514180 2.214217 2.137281 1.096722 4.011125 4.176665 4.177368 2.587965 2.588625 2.475406 0.000000 4.8384025 2.5814218 1.7195821 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1461 LenP2D= 5715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.98D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -343.953330140793 -343.877142092420 0.076188048373 -344.058100624983 -0.180958532563 -344.065430370474 -0.007329745491 -344.109339012335 -0.043908641860 -344.117299450057 -0.007960437722 -344.117690914233 -0.000391464176 -344.117699202913 -0.000008288681 -344.117699994173 -0.000000791260 -344.117765830405 -0.000065836232 -344.117765593758 0.000000236647 -344.117765906078 -0.000000312319 -344.117765905884 0.000000000193 -344.117765908019 -0.000000002135 -344.117765908254 -0.000000000235 -344.117765908257 -0.000000000003 -344.117765908256 0.000000000001 -344.117765908 17 3.430135363439e+02 -1.391112464617e+03 4.108508132090e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6735046. IVT= 40224 IEndB= 40224 NGot= 2818572288 MDV= 2812740159 LenX= 2812740159 LenY= 2812732994 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94044111e+00 4.53470538e-01 -9.24472080e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 6 6 6 6 6 1 1 1 1 1 1 0.006234852 -0.029888878 0.000043917 0.028292228 -0.006132897 0.000070560 -0.003676263 0.004565453 0.000106085 -0.014945753 -0.003569320 -0.000006839 -0.006002274 0.012441127 -0.000057651 -0.010392839 -0.004661779 0.000054294 -0.005294654 0.024847823 -0.000184850 0.007447434 0.006273979 -0.002273172 0.007469974 0.006326529 0.002255933 0.000217753 -0.006588988 0.005975457 0.000227343 -0.006597862 -0.005997848 -0.002665118 0.007416192 0.000009695 -0.006912682 -0.004431380 0.000004419 0.029888878 0.009467859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -344.123834694084 -344.123980447851 -0.000145753768 -344.123949020246 0.000031427605 -344.123986328006 -0.000037307760 -344.123987675272 -0.000001347266 -344.123987853837 -0.000000178565 -344.123987860215 -0.000000006378 -344.123987860271 -0.000000000055 -344.123987860325 -0.000000000054 -344.123987860325 0.000000000000 -344.123987860 10 3.425234143836e+02 -1.379742477311e+03 4.055306313672e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6735046. IVT= 40224 IEndB= 40224 NGot= 2818572288 MDV= 2812740159 LenX= 2812740159 LenY= 2812732994 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= 3403 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 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 -18.806585 -18.755083 -10.033819 -9.976317 -9.932261 -9.930223 -9.928812 -1.003804 -0.933810 -0.756515 -0.706068 -0.628922 -0.561797 -0.478450 -0.463383 -0.445528 -0.436073 -0.408015 -0.378371 -0.368134 -0.347812 -0.346083 -0.291652 -0.256007 -0.239038 -0.223153 -0.050731 -0.035689 0.030259 0.091763 0.098960 0.107211 0.117748 0.146246 0.157521 0.163036 0.185741 0.187494 0.218554 0.226192 0.244687 0.275731 0.283939 0.299539 0.304893 0.346198 0.367929 0.373934 0.379590 0.386119 0.394770 0.404643 0.460188 0.506486 0.532805 0.560180 0.614020 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3.425234143836D+02 PT252.500S 2017-08-27T10:03:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C H H H H H H -0.189383 -0.218095 -0.542380 -0.334762 -0.172423 -0.213232 0.207057 0.260239 0.260136 0.236504 0.236501 0.236020 0.233819 0.00000 -9.93022 -9.92881 -1.00380 -0.93381 -0.75652 -0.70607 -0.62892 -0.56180 -0.47845 -0.46338 -0.44553 -0.43607 -0.40802 -0.37837 -0.36813 -0.34781 -0.34608 -0.29165 -0.25601 -0.23904 -0.22315 -0.05073 -0.03569 0.03026 0.09176 0.09896 0.10721 0.11775 0.14625 0.15752 0.16304 0.18574 0.18749 0.21855 0.22619 0.24469 0.27573 0.28394 0.29954 0.30489 0.34620 0.36793 0.37393 0.37959 0.38612 0.39477 0.40464 0.46019 0.50649 0.53281 0.56018 0.61402 0.71460 0.74075 0.77774 0.83846 0.83898 0.85522 0.86364 0.90609 0.95744 1.03296 1.03763 1.08586 1.09835 1.18556 1.21713 1.37576 1.62735 1.71886 22.31698 22.43450 22.53363 22.58927 22.67728 41.48018 41.55423 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 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0.00152 0.45393 -0.82619 0.04241 -0.61588 -0.32220 0.04764 1.12859 -0.04403 -1.99054 0.00310 -0.05162 -0.88935 -2.67951 2.82943 -0.55526 -0.60220 -0.13388 0.06190 -0.05083 0.02735 -0.02554 0.00862 -0.05121 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13240 0.85931 0.95439 0.87012 1.01709 1.14066 1.26063 0.21548 0.30774 0.46358 1.13255 0.85913 0.97905 0.85504 1.05223 1.30943 1.00987 0.21021 0.45019 0.36528 1.17420 0.81425 0.72870 0.66024 0.88120 0.88350 0.94337 0.07029 0.15316 0.22006 1.17441 0.81420 0.75031 0.63438 0.67631 0.93921 0.97958 0.04685 0.12085 0.19566 1.17444 0.81425 0.75326 0.48178 0.88667 0.94101 0.75969 0.01420 0.09509 0.24074 1.17440 0.81424 0.75255 0.48939 0.92900 0.90086 0.77457 0.13849 -0.02995 0.25606 1.17466 0.81405 0.80548 0.24992 0.86846 0.83637 0.72284 0.02439 0.12159 0.16491 0.50304 0.23764 0.50306 0.23763 0.51004 0.25405 0.51003 0.25407 0.51368 0.25594 0.51124 0.26114 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C H H H H H H -0.221391 -0.222970 -0.528970 -0.331746 -0.161132 -0.199593 0.217335 0.259322 0.259315 0.235916 0.235904 0.230381 0.227630 0.00000 -1.93490170e+00 5.47659849e-01 -8.86786771e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9180 1.3920 -0.0023 5.1112 -47.0450 -37.0043 -40.5797 4.1010 -0.0031 0.0003 -5.5020 4.5387 0.9633 4.1010 -0.0031 0.0003 -27.2559 3.5797 0.0046 -4.8154 -1.8313 0.0114 6.4465 -2.0984 0.0065 -0.0020 -549.0501 -296.1998 -52.1037 -5.0282 -0.0157 1.0061 0.0131 0.0188 0.0019 -130.5033 -97.7747 -55.4834 0.0108 0.0012 4.2339 0 -344.1239879 7.425E-9 6.693E-5 -4.0905747,3.3743959,0.7161788,3.0490086,-0.0022778,0.0002359 C01 [X(C5H6O2)] -1.9349017 0.5476598 -0.0008868 @ -0.000016808 -0.000117370 0.000008459 -0.000157781 -0.000019411 0.000015633 0.000135829 0.000011161 0.000011301 -0.000080544 0.000040842 0.000005413 -0.000029858 0.000068762 0.000001072 -0.000007932 -0.000128385 -0.000001572 0.000228782 0.000164396 -0.000043011 -0.000029426 -0.000013043 -0.000001585 -0.000032298 -0.000008455 0.000004377 0.000011872 -0.000013571 0.000005126 0.000015214 -0.000012902 -0.000004903 -0.000022405 -0.000005260 -0.000000374 -0.000014645 0.000033234 0.000000062 92.0523 AuxInfo=1/0/N:5,6,3,4,7,2,1/CRV:1.3,2.3,5.3,6.1/rA:13OO1CCC3C3C3HHHHHH/rB:;;s1;s3;s4s5;s1s2s3;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000123189 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:5,6,3,4,7,2,1/CRV:1.3,2.3,5.3,6.1/rA:13OO1CCC3C3C3HHHHHH/rB:;;s1;s3;s4s5;s1s2s3;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15858.inp" -scrdir="/scratch/" chk=000123189-Freq.chk nprocshared=8 mem=21GB #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 000123189 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.000277 0.000095 0.002332 0.001007 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.017806e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 287.5644804147 82 192 82 26 26 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:5,6,3,4,7,2,1/CRV:1.3,2.3,5.3,6.1/rA:13OO1CCC3C3C3HHHHHH/rB:;;s1;s3;s4s5;s1s2s3;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;; 0.000000 2.270716 0.000000 2.531500 2.436538 0.000000 1.487739 3.656840 2.980550 0.000000 2.885047 3.739735 1.510135 2.511114 0.000000 2.528231 4.161491 2.509837 1.503930 1.352559 0.000000 1.400081 1.246170 1.529637 2.546866 2.578423 2.915757 0.000000 3.239598 2.702543 1.108264 3.758737 2.169897 3.247951 2.130129 0.000000 3.240449 2.701825 1.108236 3.760211 2.169951 3.248787 2.130077 1.756695 0.000000 2.076915 4.228042 3.740354 1.106912 3.240130 2.166244 3.225461 4.655950 4.307329 0.000000 2.077046 4.227690 3.739172 1.106928 3.239547 2.166268 3.224979 4.303969 4.656164 1.787594 0.000000 3.981511 4.644150 2.235364 3.507972 1.096772 2.129312 3.566407 2.599640 2.598926 4.162465 4.162029 0.000000 3.506573 5.256220 3.514181 2.214216 2.137282 1.096722 4.011125 4.176666 4.177368 2.587965 2.588625 2.475406 0.000000 C5H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:5,6,3,4,7,2,1/CRV:1.3,2.3,5.3,6.1/rA:13OO1CCC3C3C3HHHHHH/rB:;;s1;s3;s4s5;s1s2s3;s3;s3;s4;s4;s5;s6;/rC:;;;;;;;;;;;;; 4.8384036 2.5814226 1.7195826 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= 1485 NPrTT= 7668 LenC2= 1461 LenP2D= 5715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.98D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -343.966129696810 -343.863326987069 0.102802709741 -344.058021843823 -0.194694856754 -344.062562261519 -0.004540417696 -344.116585621987 -0.054023360467 -344.123588661779 -0.007003039792 -344.124018258187 -0.000429596408 -344.124031936974 -0.000013678787 -344.124032279461 -0.000000342487 -344.124002965193 0.000029314267 -344.124002678536 0.000000286657 -344.124003089588 -0.000000411052 -344.124003096378 -0.000000006790 -344.124003102934 -0.000000006556 -344.124003104267 -0.000000001333 -344.124003104290 -0.000000000023 -344.124003104294 -0.000000000004 -344.124003104 17 3.425232624155e+02 -1.379742251385e+03 4.055305054500e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734854. IVT= 40032 IEndB= 40032 NGot= 2818572288 MDV= 2812740351 LenX= 2812740351 LenY= 2812733186 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= 3403 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 2818572072 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6719234. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.47D-15 2.38D-09 XBig12= 1.04D+02 6.00D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.47D-15 2.38D-09 XBig12= 6.40D+01 1.96D+00. 39 vectors produced by pass 2 Test12= 3.47D-15 2.38D-09 XBig12= 3.48D-01 1.10D-01. 39 vectors produced by pass 3 Test12= 3.47D-15 2.38D-09 XBig12= 2.03D-04 2.54D-03. 22 vectors produced by pass 4 Test12= 3.47D-15 2.38D-09 XBig12= 3.09D-08 2.83D-05. 5 vectors produced by pass 5 Test12= 3.47D-15 2.38D-09 XBig12= 5.58D-12 3.19D-07. 1 vectors produced by pass 6 Test12= 3.47D-15 2.38D-09 XBig12= 4.74D-16 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 184 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 55.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.853 -8.894 62.730 -0.005 0.001 33.697 130.947 -29.696 116.525 -0.006 0.005 51.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT137.500S 2017-08-27T10:03:55.000+02:00 -18.80659 -18.75508 -10.03382 -9.97632 -9.93227 -9.93023 -9.92882 -1.00381 -0.93381 -0.75652 -0.70607 -0.62893 -0.56180 -0.47845 -0.46339 -0.44553 -0.43607 -0.40801 -0.37837 -0.36814 -0.34782 -0.34608 -0.29166 -0.25601 -0.23905 -0.22315 -0.05073 -0.03569 0.03025 0.09176 0.09895 0.10720 0.11774 0.14624 0.15752 0.16302 0.18574 0.18749 0.21855 0.22609 0.24468 0.27571 0.28393 0.29950 0.30490 0.34615 0.36794 0.37394 0.37958 0.38613 0.39472 0.40462 0.46012 0.50648 0.53280 0.56017 0.61403 0.71461 0.74074 0.77775 0.83846 0.83897 0.85522 0.86364 0.90608 0.95744 1.03294 1.03762 1.08587 1.09833 1.18552 1.21713 1.37575 1.62736 1.71887 22.31697 22.43449 22.53363 22.58927 22.67727 41.48018 41.55423 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C H H H H H H -0.221325 -0.222960 -0.528993 -0.331805 -0.161215 -0.199486 0.217275 0.259346 0.259340 0.235902 0.235890 0.230409 0.227622 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.221325 -0.222960 -0.010307 0.139987 0.069194 0.028136 0.217275 0.00000 1.89744016e+00 6.66121738e-01 8.85753739e-04 6.98531645e+01 -8.89408991e+00 6.27301035e+01 -5.32047712e-03 1.24040729e-03 3.36973979e+01 -17.1338 -13.8300 0.0006 0.0007 0.0013 11.0985 41.5831 102.9881 365.7768 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.3702 102.9524 365.7753 420.6502 492.7769 521.8764 524.1607 669.2038 700.7739 852.9542 914.0479 937.9278 950.9567 979.0776 998.2785 1065.3260 1116.9862 1184.6523 1201.9803 1207.4893 1326.3399 1365.9552 1378.4927 1435.9716 1466.9994 1660.9167 1705.4600 2984.7731 2991.2945 3023.7697 3037.4093 3120.9393 3150.8880 2.0384 5.0637 2.0579 8.6449 8.0718 6.9070 2.8603 1.1994 5.5377 6.2082 3.5040 1.7650 3.1369 1.3350 1.7426 2.7570 2.2534 1.0872 1.0847 1.3828 1.6896 1.4269 1.6618 1.0749 1.0867 12.2148 6.7501 1.0610 1.0580 1.0974 1.1053 1.0848 1.1007 0.0021 0.0316 0.1622 0.9013 1.1548 1.1083 0.4630 0.3165 1.6023 2.6611 1.7248 0.9148 1.6714 0.7540 1.0232 1.8435 1.6565 0.8990 0.9233 1.1879 1.7513 1.5686 1.8606 1.3059 1.3779 19.8534 11.5675 5.5690 5.5778 5.9117 6.0081 6.2254 6.4384 12.5407 0.9244 0.0159 2.9564 2.6063 1.2328 0.0173 75.2122 9.8888 15.5594 22.7750 0.0220 21.6713 1.1272 6.9458 103.4267 95.4231 0.2132 2.2239 65.0476 10.6413 13.8171 0.5038 18.3791 10.3172 274.3449 4.9647 7.0655 43.5185 5.0694 19.4598 5.6609 26.1014 8 8 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.09 0.00 0.00 -0.18 0.00 0.00 -0.15 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 -0.01 -0.17 0.20 -0.39 0.17 -0.20 -0.39 -0.09 0.21 -0.32 0.09 -0.21 -0.32 0.00 0.00 0.29 0.00 0.00 0.29 0.00 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