Gaussian 09 GINC-KIMIK2132 CBGUSER 000080094 EM64L-G09RevD.01 11-Jun-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 232.00412199999994 0 1 AuxInfo=1/0/N:14,13,10,11,12,9,3,4,7,5,6,8,1,2/E:(4,5)(7,8,10,11)(9,12)(13,14)/CRV:9.1,12.1,13.4,14.4/rA:29P4P4OOOOO1O1NCCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s1s9;s2s9;s10;s13;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31479.inp" -scrdir="/scratch/" chk=000080094.chk nprocshared=8 mem=31GB #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 000080094 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 31 16 16 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 5 6 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 3 4 7 11 5 6 8 12 26 27 28 29 10 11 12 13 15 16 17 18 19 20 14 21 22 23 24 25 1.6188 1.6175 1.4995 1.7858 1.6186 1.6173 1.4995 1.786 0.981 0.981 0.9809 0.9809 1.4679 1.4649 1.4646 1.5267 1.0964 1.0729 1.0909 1.0954 1.0946 1.0786 1.5209 1.0971 1.0929 1.0948 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 10 10 11 9 9 9 13 13 15 1 1 1 9 9 17 2 2 2 9 9 19 10 10 10 14 14 21 13 13 13 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 7 11 7 11 11 6 8 12 8 12 12 26 27 28 29 11 12 12 13 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 102.6689 114.003 102.42 115.153 104.2204 116.5976 102.6519 114.075 102.4427 114.9811 104.4574 116.4921 118.8585 118.9035 118.8699 118.9125 109.0593 110.4205 111.5155 110.303 112.4744 114.4004 111.3124 97.5646 109.892 104.0463 104.6499 111.3345 114.4151 112.6678 109.3339 103.6531 111.9953 99.2198 113.2964 117.1471 110.3973 111.3477 110.7804 112.4955 109.4153 104.9069 107.6589 111.0818 111.1791 110.2668 108.3151 108.0223 107.8549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 4 7 11 3 7 11 3 3 3 4 4 4 7 7 7 6 8 12 5 8 12 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 9 9 9 15 15 15 16 16 16 10 10 10 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 26 26 26 27 27 27 9 17 18 9 17 18 9 17 18 28 28 28 29 29 29 9 19 20 9 19 20 9 19 20 13 15 16 13 15 16 1 17 18 1 17 18 2 19 20 2 19 20 14 21 22 14 21 22 14 21 22 23 24 25 23 24 25 23 24 25 74.3983 -50.8401 -177.7038 -74.4659 50.0173 179.0125 -174.8221 -54.4374 63.5628 -68.1148 52.2699 170.2701 60.0012 -179.6141 -61.6139 74.3385 -50.7165 -177.5084 -74.4453 50.0138 178.9407 -174.7823 62.7343 -53.7769 -68.013 169.5036 52.9923 59.997 -62.4863 -178.9976 -60.0013 64.9189 -168.7828 177.1332 -57.9466 68.3517 175.016 61.4453 -64.2595 -62.7763 -176.347 57.9482 -61.8455 59.7709 -169.8956 176.7341 -61.6495 68.684 -179.1226 -57.1139 63.4384 55.2964 177.3051 -62.1425 -59.5534 62.4553 -176.9923 -59.3342 61.366 -179.0574 177.8701 -61.4297 58.1469 62.6138 -176.6861 -57.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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= 7503 NPrTT= 36383 LenC2= 6804 LenP2D= 21441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.44D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 65 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00211 0.00239 0.00320 0.00367 0.00463 0.00609 0.01338 0.01460 0.01818 0.02274 0.03979 0.04466 0.04883 0.05174 0.05295 0.05510 0.05580 0.05634 0.05737 0.06448 0.06620 0.06782 0.08322 0.08536 0.09324 0.09757 0.10288 0.10906 0.11833 0.11936 0.12128 0.13464 0.13518 0.14171 0.14388 0.15304 0.15612 0.15972 0.16064 0.16236 0.16628 0.18425 0.18642 0.19425 0.20833 0.22109 0.22918 0.23725 0.27090 0.27643 0.30314 0.30834 0.31453 0.32496 0.33836 0.34164 0.34267 0.34271 0.34318 0.34482 0.34773 0.35025 0.35258 0.35610 0.36407 0.37056 0.38518 0.40052 0.43512 0.45326 0.47226 0.49921 0.51063 0.51321 0.51767 0.53500 0.63659 0.73584 0.78532 2.64972 RFO step: Lambda=-6.43786066D-07. 1 2 3 0.00133717 0.00000203 0.00000000 0.00000183 0.00000028 0.00000028 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 A47 A48 A49 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 D64 D65 D66 3.28640 3.22374 3.01170 3.62950 3.32386 3.36948 3.01247 3.80873 1.87089 1.94102 1.87530 1.86957 2.81051 2.74271 2.66067 2.92360 2.08650 2.09972 2.08910 2.08456 2.08611 2.08445 2.91733 2.09448 2.08810 2.09018 2.09222 2.08662 1.75121 2.00853 1.72332 2.04505 1.89268 2.00173 1.70600 1.96439 1.76482 1.99875 1.76648 2.19012 1.99693 2.01283 1.98172 2.00966 2.08526 2.08743 2.11022 2.00396 1.86812 1.89258 1.89890 1.91307 1.88341 2.05534 1.80717 1.82356 1.94221 1.92981 1.89514 2.10484 1.75078 1.72904 1.95061 1.98045 1.92468 1.93166 1.92861 1.90309 1.90874 1.92128 1.86949 1.93798 1.94731 1.93169 1.88418 1.88139 1.87871 1.28220 -0.92947 -3.06900 2.62640 -1.46976 0.83007 -1.29917 0.85241 2.83557 0.51671 2.66829 -1.63173 2.83958 -1.29202 0.69114 2.17169 0.06571 -2.31200 -0.66828 1.41169 -2.46636 -2.60631 1.52921 -0.43757 -0.85555 -3.00321 1.31319 1.43725 -0.71041 -2.67719 -1.91902 0.19049 2.21823 1.19791 -2.97577 -0.94802 1.18213 -0.89966 -3.00734 -1.93447 2.26693 0.15924 -1.52750 0.52130 2.71098 1.58907 -2.64532 -0.45563 3.12128 -1.04491 1.00544 1.02875 -3.13743 -1.08709 -1.02700 1.09000 3.14034 -1.07013 1.03265 3.12424 3.08436 -1.09605 0.99554 1.03492 3.13770 -1.05390 -0.00002 -0.00015 0.00007 0.00003 -0.00008 -0.00013 0.00018 0.00025 0.00001 -0.00008 0.00001 0.00000 -0.00001 0.00007 -0.00005 -0.00008 0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00014 -0.00005 0.00006 0.00009 -0.00002 -0.00001 0.00000 0.00003 -0.00004 0.00003 0.00003 0.00015 0.00001 0.00000 -0.00004 0.00000 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00016 -0.00008 0.00001 -0.00003 -0.00008 0.00002 0.00006 -0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00003 -0.00004 0.00011 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00005 0.00004 0.00003 0.00007 0.00006 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00002 0.00003 -0.00007 -0.00005 0.00000 0.00005 0.00001 0.00002 0.00008 0.00004 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00031 -0.00052 0.00023 0.00032 0.00017 -0.00026 0.00013 0.00109 0.00010 0.00003 -0.00004 -0.00004 -0.00005 0.00000 -0.00006 0.00009 -0.00006 0.00007 -0.00002 -0.00004 0.00007 -0.00004 -0.00023 0.00008 0.00008 0.00002 -0.00004 0.00001 0.00012 -0.00022 0.00045 0.00011 -0.00054 0.00012 0.00016 0.00026 0.00010 -0.00050 -0.00061 0.00054 -0.00052 0.00088 0.00016 0.00069 0.00038 -0.00018 -0.00020 0.00009 0.00012 -0.00011 0.00017 -0.00011 -0.00018 -0.00001 -0.00010 0.00002 0.00000 -0.00009 0.00020 0.00012 -0.00035 -0.00035 0.00003 0.00018 0.00031 0.00016 -0.00013 0.00007 0.00015 0.00019 -0.00045 -0.00010 0.00011 -0.00003 0.00006 -0.00009 0.00005 0.00327 0.00317 0.00285 -0.00099 -0.00112 -0.00138 0.00084 0.00075 0.00095 0.00101 0.00092 0.00111 0.00076 0.00067 0.00086 0.00019 0.00057 -0.00039 -0.00398 -0.00379 -0.00401 -0.00022 -0.00005 -0.00020 -0.00018 -0.00001 -0.00015 -0.00114 -0.00097 -0.00111 0.00055 0.00091 0.00071 0.00084 0.00121 0.00101 -0.00023 -0.00008 -0.00028 -0.00053 -0.00038 -0.00058 0.00027 -0.00009 0.00050 0.00058 0.00022 0.00081 0.00042 0.00063 0.00005 0.00008 0.00028 -0.00030 0.00026 0.00046 -0.00012 0.00190 0.00198 0.00210 0.00186 0.00194 0.00206 0.00221 0.00229 0.00241 0.00014 -0.00032 0.00001 -0.00005 0.00001 0.00001 0.00013 0.00128 -0.00001 -0.00005 0.00004 0.00002 0.00002 0.00015 -0.00024 -0.00008 0.00005 -0.00002 -0.00002 -0.00003 -0.00006 -0.00002 0.00001 -0.00002 -0.00007 0.00001 0.00002 -0.00001 0.00022 -0.00020 -0.00037 0.00007 -0.00017 0.00036 -0.00038 -0.00033 0.00032 0.00028 -0.00034 0.00030 0.00012 0.00046 -0.00030 -0.00003 -0.00021 0.00012 0.00009 0.00020 -0.00017 0.00008 -0.00010 0.00002 -0.00004 -0.00015 -0.00010 0.00025 -0.00004 0.00002 0.00003 -0.00010 -0.00007 -0.00025 0.00017 0.00006 0.00015 -0.00009 0.00007 -0.00001 -0.00002 -0.00002 0.00008 0.00008 0.00004 0.00010 -0.00010 -0.00005 -0.00008 0.00057 0.00044 0.00035 -0.00045 -0.00050 -0.00009 0.00054 0.00031 0.00041 0.00059 0.00037 0.00047 0.00085 0.00062 0.00072 0.00280 0.00282 0.00241 -0.00037 -0.00087 -0.00055 -0.00080 -0.00092 -0.00099 -0.00120 -0.00132 -0.00139 -0.00090 -0.00101 -0.00108 -0.00031 -0.00043 -0.00053 -0.00050 -0.00063 -0.00072 -0.00004 0.00023 0.00020 0.00015 0.00043 0.00040 0.00034 0.00032 0.00072 0.00014 0.00012 0.00052 -0.00118 -0.00122 -0.00109 -0.00102 -0.00106 -0.00093 -0.00092 -0.00096 -0.00083 -0.00055 -0.00059 -0.00060 -0.00056 -0.00060 -0.00061 -0.00062 -0.00067 -0.00067 -0.00017 -0.00084 0.00023 0.00027 0.00018 -0.00026 0.00026 0.00237 0.00009 -0.00002 0.00000 -0.00002 -0.00003 0.00015 -0.00030 0.00001 -0.00001 0.00005 -0.00004 -0.00007 0.00001 -0.00006 -0.00022 0.00006 0.00001 0.00003 -0.00002 0.00000 0.00034 -0.00042 0.00008 0.00018 -0.00072 0.00047 -0.00022 -0.00008 0.00041 -0.00022 -0.00095 0.00084 -0.00040 0.00134 -0.00014 0.00066 0.00017 -0.00007 -0.00010 0.00030 -0.00004 -0.00004 0.00007 -0.00009 -0.00022 -0.00016 -0.00020 0.00027 -0.00005 -0.00007 0.00024 0.00002 -0.00041 -0.00060 0.00021 0.00024 0.00046 0.00007 -0.00006 0.00006 0.00012 0.00016 -0.00037 -0.00002 0.00015 0.00007 -0.00004 -0.00015 -0.00002 0.00384 0.00361 0.00319 -0.00145 -0.00162 -0.00147 0.00138 0.00107 0.00135 0.00160 0.00129 0.00158 0.00161 0.00130 0.00158 0.00298 0.00339 0.00202 -0.00436 -0.00467 -0.00456 -0.00102 -0.00097 -0.00119 -0.00138 -0.00132 -0.00154 -0.00203 -0.00197 -0.00220 0.00024 0.00048 0.00018 0.00034 0.00058 0.00028 -0.00027 0.00015 -0.00008 -0.00037 0.00004 -0.00018 0.00061 0.00023 0.00122 0.00072 0.00034 0.00133 -0.00075 -0.00059 -0.00104 -0.00094 -0.00078 -0.00123 -0.00066 -0.00050 -0.00095 0.00135 0.00139 0.00150 0.00130 0.00133 0.00145 0.00159 0.00162 0.00173 3.28624 3.22290 3.01194 3.62977 3.32404 3.36922 3.01273 3.81110 1.87097 1.94100 1.87530 1.86955 2.81048 2.74286 2.66037 2.92360 2.08649 2.09977 2.08906 2.08449 2.08611 2.08439 2.91711 2.09454 2.08811 2.09020 2.09220 2.08662 1.75155 2.00810 1.72340 2.04524 1.89196 2.00220 1.70578 1.96431 1.76523 1.99853 1.76553 2.19095 1.99653 2.01418 1.98158 2.01032 2.08543 2.08737 2.11012 2.00425 1.86807 1.89254 1.89897 1.91298 1.88319 2.05519 1.80698 1.82383 1.94217 1.92974 1.89538 2.10487 1.75037 1.72844 1.95082 1.98069 1.92514 1.93173 1.92855 1.90315 1.90887 1.92144 1.86911 1.93796 1.94746 1.93176 1.88413 1.88125 1.87869 1.28604 -0.92586 -3.06581 2.62496 -1.47137 0.82859 -1.29779 0.85348 2.83693 0.51831 2.66958 -1.63015 2.84119 -1.29072 0.69273 2.17467 0.06910 -2.30998 -0.67264 1.40703 -2.47092 -2.60733 1.52825 -0.43876 -0.85693 -3.00453 1.31164 1.43522 -0.71238 -2.67939 -1.91878 0.19097 2.21841 1.19826 -2.97518 -0.94774 1.18186 -0.89951 -3.00742 -1.93484 2.26697 0.15906 -1.52689 0.52153 2.71220 1.58979 -2.64498 -0.45431 3.12052 -1.04550 1.00439 1.02781 -3.13821 -1.08832 -1.02766 1.08950 3.13939 -1.06878 1.03404 3.12574 3.08566 -1.09471 0.99699 1.03651 3.13932 -1.05216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000049 0.005814 0.001337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.103329e-06 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 2 2 3 4 5 6 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 3 4 7 11 5 6 8 12 26 27 28 29 10 11 12 13 15 16 17 18 19 20 14 21 22 23 24 25 1.7391 1.7059 1.5937 1.9206 1.7589 1.7831 1.5941 2.0155 0.99 1.0271 0.9924 0.9893 1.4873 1.4514 1.408 1.5471 1.1041 1.1111 1.1055 1.1031 1.1039 1.103 1.5438 1.1083 1.105 1.1061 1.1072 1.1042 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 10 10 11 9 9 9 13 13 15 1 1 1 9 9 17 2 2 2 9 9 19 10 10 10 14 14 21 13 13 13 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 7 11 7 11 11 6 8 12 8 12 12 26 27 28 29 11 12 12 13 15 16 15 16 16 9 17 18 17 18 18 9 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 100.3372 115.0801 98.7391 117.1729 108.4423 114.6907 97.7468 112.5513 101.1165 114.52 101.2117 125.4845 114.4156 115.3269 113.5444 115.1453 119.4767 119.6012 120.9067 114.8183 107.0352 108.4369 108.799 109.6107 107.9116 117.7626 103.5433 104.4823 111.2807 110.5699 108.5836 120.5985 100.3124 99.0666 111.7618 113.4713 110.2758 110.676 110.5013 109.0389 109.3628 110.0811 107.1137 111.0379 111.5728 110.6776 107.9555 107.7957 107.6422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 D64 D65 4 7 11 3 7 11 3 3 3 4 4 4 7 7 7 6 8 12 5 8 12 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 9 9 9 15 15 15 16 16 16 10 10 10 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 5 5 5 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 26 26 26 27 27 27 9 17 18 9 17 18 9 17 18 28 28 28 29 29 29 9 19 20 9 19 20 9 19 20 13 15 16 13 15 16 1 17 18 1 17 18 2 19 20 2 19 20 14 21 22 14 21 22 14 21 22 23 24 25 23 24 25 23 24 73.4648 -53.2549 -175.8407 150.4817 -84.2108 47.5594 -74.437 48.8397 162.4664 29.6053 152.882 -93.4912 162.6961 -74.0273 39.5995 124.4287 3.7648 -132.468 -38.2897 80.884 -141.312 -149.3306 87.6175 -25.071 -49.0195 -172.0713 75.2401 82.3485 -40.7034 -153.3919 -109.9516 10.9141 127.0953 68.6354 -170.4989 -54.3178 67.7312 -51.5465 -172.3081 -110.8369 129.8854 9.1239 -87.5192 29.8682 155.3278 91.0471 -151.5655 -26.1059 178.836 -59.8689 57.6073 58.9432 -179.7618 -62.2856 -58.8428 62.4523 179.9284 -61.314 59.1666 179.0056 176.7207 -62.7988 57.0402 59.2965 179.7771 -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 = 0.0001|-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|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.00412199999994 AuxInfo=1/0/N:14,13,10,11,12,9,3,4,7,5,6,8,1,2/E:(4,5)(7,8,10,11)(9,12)(13,14)/CRV:9.1,12.1,13.4,14.4/rA:29P4P4OOOOO1O1NCCCCCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s1s9;s2s9;s10;s13;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.454510 0.000000 1.618800 6.015012 0.000000 1.617491 4.739553 2.526917 0.000000 5.262446 1.618632 6.800958 5.714915 0.000000 4.452983 1.617273 6.057420 4.193982 2.526314 0.000000 1.499478 4.199087 2.616060 2.631820 4.542417 4.302758 0.000000 5.486251 1.499527 6.949774 5.745589 2.617021 2.629168 5.467588 0.000000 2.570021 2.563160 3.897637 3.043336 3.893212 3.039389 3.134218 3.124097 0.000000 3.920250 2.898850 5.034192 4.322161 4.362655 3.663185 4.544165 2.686749 1.467852 0.000000 1.785832 3.932591 2.655793 2.687870 5.066897 4.340782 2.799189 4.528214 1.464902 2.388483 0.000000 2.937633 1.786022 4.398743 3.694501 2.656241 2.692160 2.737865 2.797820 1.464593 2.408275 2.421713 0.000000 4.416348 4.222237 5.237272 4.490932 5.776404 4.607108 5.413787 3.888266 2.457772 1.526720 2.848727 3.762042 0.000000 5.900752 5.099129 6.647341 6.004376 6.613029 5.633375 6.843171 4.330648 3.808946 2.516856 4.248635 4.924182 1.520906 0.000000 4.348247 3.341281 5.311083 5.064121 4.568652 4.437922 4.841027 2.997160 2.141789 1.096448 2.710940 2.680445 2.179424 2.747226 0.000000 4.702979 2.549333 5.951058 4.894711 4.076885 3.272404 5.194331 1.917045 2.146368 1.072904 3.351898 2.777698 1.978198 2.558606 1.775907 0.000000 2.316160 4.718093 2.734953 2.755723 5.996023 4.946531 3.634749 5.144269 2.158008 2.707526 1.090871 3.400224 2.534863 3.922880 3.134370 3.657351 0.000000 2.410887 4.337697 2.918497 3.649387 5.301772 5.057901 3.113354 4.828627 2.140694 2.707053 1.095371 2.700576 3.305524 4.482019 2.569712 3.741468 1.783547 0.000000 3.438378 2.419156 4.673058 4.509372 2.921338 3.656066 3.111929 3.127336 2.147354 2.704955 2.737649 1.094569 4.137299 5.128334 2.512522 3.178668 3.767196 2.558600 0.000000 2.646547 2.229481 4.169561 3.371036 2.639695 2.675961 2.005099 3.563285 2.179451 3.392416 2.836816 1.078609 4.618861 5.885811 3.731954 3.736419 3.829185 3.202783 1.784498 0.000000 4.459761 4.308350 5.351165 4.136449 5.915802 4.297088 5.516139 4.091911 2.701068 2.173223 3.208202 4.052736 1.097066 2.150813 3.089538 2.325143 2.789960 3.935648 4.667068 4.756359 0.000000 4.158969 4.965434 4.657628 4.356724 6.450570 5.354582 5.325886 4.805892 2.773935 2.191384 2.564576 4.141413 1.092915 2.088738 2.567205 2.940681 1.945637 2.905118 4.412161 4.918763 1.767894 0.000000 6.189776 5.410582 6.840675 6.553212 6.802065 6.204798 7.052481 4.588756 4.132929 2.772541 4.433160 5.093502 2.170148 1.094781 2.550347 2.968805 4.208098 4.394813 5.061651 6.115125 3.069528 2.447068 0.000000 6.456305 4.866329 7.386647 6.465381 6.353229 5.371413 7.264907 3.866539 4.136117 2.790112 4.884067 5.080820 2.171394 1.094822 3.101332 2.382519 4.698502 5.182071 5.341700 6.050149 2.511172 3.023209 1.774959 0.000000 6.451370 6.067294 7.031699 6.401205 7.619770 6.432881 7.541159 5.341890 4.610952 3.468215 4.865856 5.848498 2.159915 1.094784 3.756206 3.550037 4.316508 5.152844 6.106308 6.754475 2.476506 2.397944 1.771645 1.769798 0.000000 2.261778 6.690910 0.980952 2.913256 7.347624 6.617399 2.903471 7.732833 4.744288 5.956042 3.592544 5.111514 6.175322 7.603011 6.252277 6.837404 3.683751 3.847709 5.403342 4.714129 6.218104 5.607616 7.818513 8.326461 7.964391 0.000000 2.261061 5.347744 2.914038 0.980967 6.161468 4.612141 2.920451 6.463352 3.939419 5.255610 3.620716 4.405576 5.438429 6.943836 6.005861 5.765810 3.702159 4.523765 5.236809 3.889156 5.008037 5.314972 7.522653 7.367945 7.310838 2.978751 0.000000 6.190582 2.261685 7.749080 6.527582 0.980876 2.912252 5.466891 2.904178 4.738844 5.070404 5.984270 3.592874 6.437782 7.152820 5.290815 4.617938 6.874193 6.242388 3.851313 3.586213 6.522705 7.198778 7.367133 6.759557 8.157160 8.281249 6.929720 0.000000 5.390383 2.260913 6.984350 4.984923 2.913312 0.980911 5.233702 2.917080 3.934493 4.369296 5.268765 3.624405 5.208861 6.084250 5.157746 3.788859 5.806724 5.999038 4.530862 3.618110 4.802007 6.047304 6.716614 5.667429 6.846593 7.520793 5.324640 2.977518 0.000000 0.6343775 0.4040226 0.2822242 -18.78579 -18.72641 -18.71523 -14.01787 -9.94448 -9.92793 -9.89851 -9.88173 -9.87280 -6.47692 -6.46836 -4.69355 -4.69315 -4.68990 -4.68502 -4.68457 -4.68126 -1.01911 -1.01225 -0.95925 -0.95284 -0.91167 -0.90232 -0.87707 -0.71669 -0.71403 -0.66141 -0.60659 -0.59098 -0.55639 -0.53929 -0.52993 -0.51581 -0.46961 -0.45559 -0.44359 -0.41142 -0.40726 -0.40453 -0.39199 -0.38210 -0.38185 -0.35713 -0.34605 -0.34428 -0.33904 -0.33334 -0.32890 -0.30732 -0.30012 -0.29251 -0.29116 -0.28639 -0.28498 -0.27854 -0.24451 -0.24386 -0.23370 -0.21771 -0.18937 -0.00784 -0.00059 0.00761 0.02422 0.06219 0.07208 0.08093 0.08552 0.08909 0.09803 0.10723 0.11417 0.12050 0.12507 0.13015 0.13831 0.14720 0.15256 0.16715 0.17362 0.18465 0.19143 0.19782 0.21624 0.21919 0.22503 0.24451 0.25305 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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 0.74220 1.22739 0.95260 1.02808 1.05185 0.11186 1.83133 1.83572 1.82949 0.16536 0.16368 0.16625 0.57864 0.62988 0.55134 0.34238 0.22948 0.27192 0.74220 1.22738 0.95266 1.02801 1.05031 0.12280 1.83617 1.83093 1.82940 0.16349 0.16562 0.16626 0.63789 0.56869 0.55123 0.31506 0.23860 0.29917 1.13217 0.85966 0.92195 0.93936 1.01151 1.20667 1.29332 0.27173 0.50146 0.55376 1.13217 0.85965 0.92314 0.94384 1.23028 1.22572 1.05378 0.48903 0.48019 0.32564 1.13217 0.85966 0.92208 0.93917 1.14903 1.09650 1.26596 0.41152 0.37116 0.54079 1.13217 0.85965 0.92249 0.94313 1.16875 1.29105 1.05087 0.45184 0.53407 0.31131 1.13251 0.85919 0.95036 0.99417 1.19195 1.04641 1.16432 0.48307 0.34650 0.46152 1.13251 0.85920 0.94930 0.99353 1.10252 1.12021 1.18272 0.40059 0.41428 0.48174 1.15938 0.83086 0.82800 0.76303 0.89254 0.90108 1.22862 0.08459 0.04545 0.34843 1.17421 0.81412 0.73187 0.61520 0.90889 0.84533 0.92943 0.09646 0.01441 0.18969 1.17412 0.81415 0.71860 0.77641 0.82987 0.94343 0.96236 0.07436 0.17817 0.24447 1.17407 0.81412 0.71643 0.77937 0.93042 0.88307 0.94006 0.15747 0.11442 0.22429 1.17423 0.81423 0.72424 0.60231 0.89537 0.87128 0.91721 0.15247 0.07667 0.19655 1.17421 0.81434 0.72484 0.67607 0.90089 0.90246 0.92254 0.17724 0.18829 0.21298 0.51893 0.29575 0.51626 0.17433 0.50968 0.18453 0.50869 0.22532 0.50788 0.22321 0.50485 0.12419 0.51574 0.25032 0.52621 0.27566 0.51525 0.27586 0.51485 0.26445 0.51568 0.26475 0.46895 0.13228 0.46933 0.13140 0.46931 0.13365 0.46983 0.13289 1.7762 0.3378 -2.1499 2.8092 -86.4402 -96.4601 -95.1882 -9.0029 -0.9115 -9.7236 6.2560 -3.7640 -2.4920 -9.0029 -0.9115 -9.7236 103.0010 -8.0468 -15.7887 -56.0018 55.7882 -54.8931 -5.5674 5.4750 -22.7687 0.7592 -2222.7551 -1819.4311 -351.7733 -10.1082 -61.1671 -154.7031 -32.0348 -0.7069 -41.1237 -659.4286 -451.7552 -366.0640 -68.6026 15.3638 1.6306 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 0 232.00412199999994 AuxInfo=1/0/N:14,12,13,10,11,9,3,4,7,1;5,6,8,2/E:(7,8);(1,2)/CRV:2.3,9.1,10.4;3.1/rA:29P4POOOOO1O1NCCC3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s1s9;s9;s10;s13;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.507127 0.000000 1.739090 5.519191 0.000000 1.705930 3.713245 2.645628 0.000000 5.679393 1.758911 6.933133 5.078954 0.000000 3.534611 1.783053 4.871876 2.569435 2.668060 0.000000 1.593726 5.628284 2.813200 2.816624 6.497743 4.357203 0.000000 5.504896 1.594129 6.218674 4.380133 2.790284 2.842497 6.764467 0.000000 2.896956 2.988900 3.406533 3.239003 4.180736 3.350680 4.235657 4.014021 0.000000 3.517153 3.811476 3.279789 3.717365 5.246914 4.352299 5.024860 4.330880 1.487260 0.000000 1.920648 3.840294 2.779983 2.944846 4.821004 3.547481 2.964138 5.064685 1.451379 2.538264 0.000000 3.902385 2.015495 4.706712 3.880534 2.919417 2.939216 5.096594 3.214592 1.407966 2.502603 2.487592 0.000000 3.946586 3.686851 3.602882 3.492419 5.368282 4.224717 5.540153 3.662380 2.556768 1.547100 3.592532 3.199829 0.000000 5.103048 5.133963 4.281806 4.730625 6.799206 5.727308 6.669292 4.837913 3.896942 2.542321 4.856807 4.603869 1.543786 0.000000 3.266997 4.746818 2.589063 3.825012 6.169048 4.995022 4.688459 5.324795 2.095994 1.104128 2.542948 3.382823 2.171071 2.759286 0.000000 4.551058 4.233949 4.283838 4.794284 5.499991 5.108329 6.000164 4.661316 2.119384 1.111123 3.291071 2.743406 2.186781 2.773824 1.791175 0.000000 2.430122 4.862020 2.765846 3.776819 5.801640 4.652143 3.238966 6.034429 2.119743 2.785319 1.105504 3.278909 4.064484 5.084600 2.418386 3.373665 0.000000 2.442415 3.797671 3.694826 3.384802 4.391753 3.379134 3.007759 5.234732 2.109113 3.464419 1.103099 2.574269 4.480649 5.838208 3.607649 4.087420 1.793387 0.000000 4.861189 2.465249 5.426518 4.784820 3.242903 3.814986 6.130979 3.252236 2.086505 2.633650 3.378592 1.103920 3.269949 4.461453 3.636605 2.438487 3.980935 3.561538 0.000000 4.185442 2.445319 5.242847 4.366231 2.674430 3.115467 5.093577 3.886002 2.106228 3.426402 2.652195 1.103042 4.267862 5.675606 4.157017 3.617091 3.400517 2.275354 1.810879 0.000000 4.570737 3.031221 4.541552 3.861489 4.685394 3.925664 6.132545 2.708102 2.836246 2.196145 4.073796 2.959422 1.108349 2.178603 3.096692 2.548722 4.710135 4.776325 2.848607 4.053052 0.000000 3.288179 3.712815 2.995835 2.577874 5.446775 3.781025 4.848344 3.750390 2.795109 2.174811 3.473054 3.539525 1.104974 2.185325 2.508155 3.094138 4.052624 4.347607 3.902835 4.517035 1.780502 0.000000 4.956191 5.882051 3.800832 4.829759 7.554888 6.246668 6.439594 5.757758 4.201944 2.812832 4.891621 5.166514 2.198327 1.106074 2.573129 3.151508 4.928465 5.955206 5.149407 6.175309 3.105306 2.536183 0.000000 5.882480 5.484336 5.102862 5.633009 7.027986 6.346355 7.450176 5.159898 4.210510 2.804129 5.316574 4.773399 2.205892 1.107154 3.120235 2.575806 5.454699 6.257446 4.385210 5.827450 2.558106 3.115162 1.790034 0.000000 5.706155 5.456707 4.916136 5.043406 7.155551 6.013630 7.255102 4.863780 4.733394 3.507507 5.690029 5.303312 2.192340 1.104190 3.777635 3.784779 6.024378 6.634409 5.161756 6.397076 2.506101 2.536716 1.785823 1.784948 0.000000 2.329801 6.229305 0.990030 2.965175 7.675601 5.427568 3.051813 6.819168 4.350103 4.150011 3.712731 5.608057 4.232980 4.735977 3.447031 5.157229 3.703176 4.553675 6.336491 6.153135 5.177234 3.485515 4.147795 5.645101 5.215742 0.000000 2.337600 2.906000 3.548548 1.027143 4.153894 1.562113 3.295692 3.680976 3.190053 3.924379 3.078505 3.447744 3.701102 5.094959 4.279262 4.907340 4.084321 3.260354 4.382354 3.839265 3.784586 2.937472 5.387898 5.905799 5.378876 3.967790 0.000000 6.576430 2.339458 7.770346 5.837109 0.992368 3.392035 7.431990 2.824309 4.996269 5.922993 5.752096 3.693230 5.891583 7.236833 6.906884 6.091913 6.727262 5.371212 3.797487 3.548417 5.072209 6.021572 8.080874 7.406303 7.492142 8.490577 4.893773 0.000000 4.259647 2.378484 5.693794 3.252853 2.710274 0.989334 4.826944 3.271444 4.299246 5.339081 4.395888 3.769679 5.166729 6.646425 5.977188 6.071369 5.492500 4.069319 4.603412 3.769839 4.798903 4.684604 7.183738 7.272636 6.857503 6.174669 2.234938 3.304361 0.000000 0.6304357 0.3931140 0.3002341 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= 182 182 183 183 183 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 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 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 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= 7503 NPrTT= 36383 LenC2= 6823 LenP2D= 21426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.92D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1386.23291086923 -1386.07387555804 0.159035311182 -1386.64430089590 -0.570425337856 -1385.10835327945 1.535947616452 -1386.89819298245 -1.789839703007 -1387.00923389347 -0.111040911014 -1387.01008042397 -0.000846530498 -1387.01058111361 -0.000500689648 -1387.01061362238 -0.000032508766 -1387.01061550918 -0.000001886800 -1387.01069986885 -0.000084359669 -1387.01069993619 -0.000000067338 -1387.01070006980 -0.000000133609 -1387.01070018995 -0.000000120149 -1387.01070020648 -0.000000016531 -1387.01070020726 -0.000000000783 -1387.01070020731 -0.000000000051 -1387.01070020733 -0.000000000019 -1387.01070020733 -0.000000000005 -1387.01070021 19 1.384077693290e+03 -5.972157686979e+03 1.854045609670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626644. IVT= 125000 IEndB= 125000 NGot= 4160749568 MDV= 4009392433 LenX= 4009392433 LenY= 4009357396 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.98820575e-01 1.32915026e-01 -8.45851450e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 15 15 8 8 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009608316 -0.038624640 0.007742532 0.029124563 0.003893269 0.021542369 0.055161065 -0.030886842 0.018841055 -0.003340006 -0.008872311 -0.061058693 -0.005742753 0.059395030 0.027663733 0.020363729 0.010337875 -0.059306345 -0.000350160 0.096985572 0.031371392 -0.092545580 -0.047108349 0.005846650 0.000063362 -0.007745848 0.003047132 0.011270248 -0.037985252 -0.021838726 -0.001841576 -0.000747596 -0.008457278 -0.010298794 0.003137202 -0.006547104 0.009095388 -0.015435118 0.007681608 -0.006314358 -0.002883218 -0.002270108 -0.001787253 -0.001038174 0.012431981 -0.013052642 0.018628154 0.003229866 -0.006600107 -0.006270253 -0.002119754 0.004992037 -0.000624493 0.011696610 -0.003817403 0.003395519 0.010482110 0.023419121 0.002093769 0.002491696 0.001904325 0.005169088 -0.004344756 0.010710419 -0.002630756 0.000219257 -0.001832334 -0.001809113 0.006887106 -0.007541126 0.001279387 -0.001142676 0.000034114 -0.006384639 -0.002482167 0.004924353 0.000311484 0.003734141 -0.002010715 0.003452246 -0.004382599 -0.003281702 0.003054322 0.003565812 -0.001097899 -0.002086314 -0.004524844 0.096985572 0.022892448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1387.12389876370 -1387.12392049850 -0.000021734793 -1387.12391596484 0.000004533659 -1387.12392110693 -0.000005142089 -1387.12392126026 -0.000000153331 -1387.12392127317 -0.000000012908 -1387.12392127798 -0.000000004814 -1387.12392127875 -0.000000000766 -1387.12392127877 -0.000000000021 -1387.12392127878 -0.000000000008 -1387.12392128 10 1.381847076982e+03 -5.900329300491e+03 1.819292976225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626644. IVT= 125000 IEndB= 125000 NGot= 4160749568 MDV= 4009392433 LenX= 4009392433 LenY= 4009357396 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= 17391 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 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 -76.501332 -76.484425 -18.820654 -18.809427 -18.785801 -18.764402 -18.763664 -18.731381 -14.053617 -9.991605 -9.970503 -9.942039 -9.892358 -9.885587 -6.472168 -6.455301 -4.689677 -4.689079 -4.685614 -4.672459 -4.671840 -4.669551 -0.984571 -0.957185 -0.947827 -0.911740 -0.897060 -0.892518 -0.862692 -0.720182 -0.711523 -0.657781 -0.613736 -0.581727 -0.558101 -0.537328 -0.515262 -0.486657 -0.483816 -0.470152 -0.448977 -0.428282 -0.414179 -0.399386 -0.393994 -0.387950 -0.386729 -0.368754 -0.362457 -0.347564 -0.345528 -0.332013 -0.321262 -0.313602 -0.310845 -0.305531 -0.291990 -0.290496 -0.277516 -0.266500 -0.261694 -0.258458 -0.236284 -0.225460 -0.200096 -0.071642 -0.041835 -0.025389 -0.007810 0.007433 0.031404 0.045372 0.048427 0.055006 0.058313 0.076946 0.080514 0.086235 0.101822 0.108361 0.122916 0.125544 0.133324 0.136460 0.164222 0.167917 0.178431 0.185523 0.194178 0.207888 0.211304 0.219091 0.227392 0.227766 0.274491 0.278579 0.288756 0.299839 0.319920 0.331307 0.345738 0.354721 0.367566 0.378011 0.400449 0.404705 0.416621 0.435671 0.439074 0.444038 0.460269 0.467364 0.492824 0.497756 0.562690 0.588174 0.602077 0.607721 0.618101 0.630883 0.640928 0.652950 0.679048 0.700604 0.716551 0.724108 0.746808 0.767483 0.771247 0.780753 0.785440 0.801429 0.816739 0.834262 0.840852 0.854432 0.866246 0.882352 0.890024 0.912950 0.931991 0.953298 0.960614 0.969709 1.038536 1.044727 1.071293 1.086345 1.091688 1.107950 1.131157 1.163595 1.182980 1.211011 1.248692 1.267981 1.342329 1.353959 1.388174 1.454523 1.475559 1.520473 1.658559 1.691745 4.606210 4.635118 4.655732 4.660865 4.685288 4.726388 6.168525 6.190819 22.460523 22.520989 22.548935 22.612999 22.666434 31.452704 41.358751 41.407918 41.435265 41.481761 41.494424 41.526678 166.518071 166.538855 106.132596 106.133057 29.118884 29.118624 29.118527 29.118960 29.117129 29.119298 22.048780 15.957066 15.956406 15.958766 15.957758 15.957665 15.606702 15.606787 14.673695 14.670880 14.676039 14.673289 14.671567 14.675464 2.538870 2.553459 2.733411 2.749328 2.205247 2.517233 2.844253 1.408773 1.580139 1.556994 1.907403 2.088317 1.776716 1.323689 1.856465 1.620669 1.391146 1.602093 1.452253 2.160950 1.146990 1.628118 1.579608 1.825009 1.445339 1.347164 2.201098 2.256527 1.155999 1.945246 1.592486 2.262382 1.439837 1.972793 2.154202 1.472486 2.209769 2.147321 2.288410 2.202156 2.175016 2.345946 2.194288 2.831446 2.383067 3.053110 2.294198 2.274670 1.990436 2.018063 1.717365 2.032329 1.684375 1.578175 1.849058 1.388015 1.347144 1.469012 1.320866 1.373912 2.027557 1.358021 1.035298 1.433706 1.124220 1.243743 1.446370 1.716011 1.599856 1.513559 1.490454 1.774740 1.200871 1.742047 1.532173 1.627673 1.625767 1.821573 1.763485 1.979111 2.266295 2.020782 2.401093 2.543948 2.348952 2.584935 2.455079 2.473770 2.345491 2.401144 2.565472 2.511778 2.415127 2.571586 2.565532 2.558346 2.445847 2.441940 2.519327 2.561798 2.417581 2.438292 2.628206 2.554426 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74229 1.22725 0.95446 1.02725 1.04482 0.28236 1.83229 1.82728 1.82940 0.16434 0.16660 0.16574 0.59300 0.51887 0.55392 0.21701 0.26955 0.32341 0.74244 1.22702 0.95725 1.02453 1.06904 0.37573 1.82705 1.82694 1.83142 0.16661 0.16666 0.16495 0.51471 0.51701 0.57808 0.24400 0.25372 0.30478 1.13236 0.85955 0.93379 0.95738 1.20915 1.03166 1.19656 0.48673 0.39829 0.49307 1.13234 0.85952 0.93265 0.95286 1.16012 1.18289 1.10227 0.46303 0.46642 0.45848 1.13240 0.85949 0.93836 0.95443 1.09850 1.07991 1.24559 0.38675 0.44438 0.55517 1.13230 0.85967 0.92294 0.94740 1.11573 1.11422 1.22432 0.50337 0.44057 0.51787 1.13273 0.85906 0.96598 1.00500 1.01257 1.10289 1.19323 0.38552 0.45425 0.49906 1.13275 0.85902 0.96920 1.00426 1.06436 1.14524 1.09252 0.42697 0.47340 0.42979 1.15911 0.83133 0.81203 0.64576 0.92028 0.94067 1.22707 -0.01660 0.03722 0.43282 1.17436 0.81421 0.73515 0.63364 0.95801 0.74892 0.91525 0.18164 0.03983 0.12687 1.17428 0.81425 0.71322 0.81782 0.79795 0.96095 0.90156 0.07541 0.27302 0.21010 1.17435 0.81421 0.72313 0.79479 0.89862 0.91316 0.81864 0.15969 0.16777 0.19285 1.17427 0.81428 0.72429 0.62148 0.93089 0.86914 0.86696 0.19093 0.07341 0.10139 1.17425 0.81438 0.72345 0.69255 0.91788 0.86328 0.92190 0.21852 0.13154 0.22891 0.51142 0.24010 0.51401 0.27816 0.50475 0.19104 0.50666 0.21974 0.50729 0.21368 0.50604 0.20362 0.51302 0.26330 0.50859 0.23060 0.51016 0.27350 0.51061 0.28830 0.51009 0.26033 0.46994 0.13432 0.43175 0.12026 0.46861 0.14085 0.46121 0.11891 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 P O O O O O O N C C C C C H H H H H H H H H H H H H H H 1.260148 1.208081 -0.698543 -0.710561 -0.694981 -0.778397 -0.610296 -0.597517 0.010293 -0.327895 -0.738567 -0.657228 -0.367041 -0.686647 0.248474 0.207828 0.304215 0.273597 0.279038 0.290341 0.223683 0.260810 0.216344 0.201090 0.229581 0.395737 0.447989 0.390545 0.419878 0.00000 -1.55961384e+00 2.57190000e-01 1.11755313e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9641 0.6537 2.8405 4.9204 -117.9534 -89.0657 -99.9154 -12.7503 -5.5814 -4.3559 -15.6419 13.2458 2.3961 -12.7503 -5.5814 -4.3559 -104.7455 30.8783 55.2508 -23.3416 -14.3005 29.0225 4.0436 16.1023 -19.0767 16.3540 -2675.3658 -1809.9470 -674.6634 -98.0110 -167.4069 94.8758 5.3667 -80.7220 57.9255 -581.5466 -533.0184 -361.8988 48.7571 -12.2659 61.9391 0 -1387.1239213 5.2E-9 7.143E-5 -11.6293598,9.8478956,1.7814642,-9.4795605,-4.1496151,-3.2384814 C01 [X(C5H15N1O6P2)] -1.5596138 0.25719 1.1175531 @ -0.000063450 0.000049480 -0.000085603 0.000046839 0.000179060 -0.000145825 -0.000054362 0.000027711 0.000022267 0.000042315 0.000073292 0.000208804 0.000094055 -0.000025300 -0.000130326 -0.000090158 -0.000001580 0.000113250 0.000096957 -0.000016226 -0.000026096 -0.000108005 -0.000045199 -0.000135294 -0.000118634 0.000028144 -0.000065266 -0.000049099 0.000033854 -0.000112892 0.000033914 -0.000086706 0.000000895 0.000198666 -0.000112043 0.000310005 0.000007254 0.000004666 0.000040652 0.000007671 0.000044140 0.000013812 0.000004872 -0.000033425 0.000022324 -0.000009017 -0.000011146 -0.000000197 0.000004588 0.000015639 -0.000000404 -0.000050564 -0.000025874 0.000011102 -0.000036983 0.000026165 0.000002603 0.000011335 0.000011237 -0.000040061 0.000023156 0.000002179 -0.000016322 -0.000017761 0.000018088 0.000015900 -0.000011699 -0.000007203 0.000001136 0.000000207 -0.000008412 -0.000004089 -0.000001513 -0.000010653 0.000002836 0.000013414 -0.000022443 0.000022803 0.000054480 -0.000078278 -0.000075048 -0.000039833 -0.000022287 0.000062223 0.000011355 -0.000006879 -0.000013190 232.00412199999994 AuxInfo=1/0/N:14,12,13,10,11,9,3,4,7,1;5,6,8,2/E:(7,8);(1,2)/CRV:2.3,9.1,10.4;3.1/rA:29P4POOOOO1O1NCCC3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s1s9;s9;s10;s13;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000080094 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C5H15NO6P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.00412199999994 0 1 AuxInfo=1/0/N:14,12,13,10,11,9,3,4,7,1;5,6,8,2/E:(7,8);(1,2)/CRV:2.3,9.1,10.4;3.1/rA:29P4POOOOO1O1NCCC3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s1s9;s9;s10;s13;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1071.inp" -scrdir="/scratch/" chk=000080094-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080094 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 31 16 16 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000356 0.000107 0.082657 0.025747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.124976e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1312.0653728726 186 420 186 65 65 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 0 232.00412199999994 AuxInfo=1/0/N:14,12,13,10,11,9,3,4,7,1;5,6,8,2/E:(7,8);(1,2)/CRV:2.3,9.1,10.4;3.1/rA:29P4POOOOO1O1NCCC3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s1s9;s9;s10;s13;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.507127 0.000000 1.739089 5.519190 0.000000 1.705930 3.713245 2.645627 0.000000 5.679392 1.758911 6.933132 5.078954 0.000000 3.534610 1.783053 4.871875 2.569435 2.668060 0.000000 1.593726 5.628284 2.813200 2.816624 6.497742 4.357203 0.000000 5.504895 1.594129 6.218674 4.380134 2.790284 2.842497 6.764467 0.000000 2.896956 2.988900 3.406533 3.239004 4.180736 3.350680 4.235657 4.014021 0.000000 3.517152 3.811476 3.279788 3.717364 5.246914 4.352299 5.024860 4.330880 1.487260 0.000000 1.920648 3.840294 2.779983 2.944846 4.821004 3.547481 2.964137 5.064685 1.451379 2.538264 0.000000 3.902385 2.015495 4.706712 3.880535 2.919417 2.939216 5.096594 3.214592 1.407965 2.502603 2.487592 0.000000 3.946585 3.686851 3.602881 3.492419 5.368282 4.224717 5.540152 3.662380 2.556768 1.547100 3.592532 3.199829 0.000000 5.103047 5.133962 4.281806 4.730624 6.799205 5.727307 6.669292 4.837913 3.896943 2.542321 4.856807 4.603869 1.543786 0.000000 3.266997 4.746818 2.589063 3.825011 6.169047 4.995022 4.688459 5.324795 2.095995 1.104128 2.542948 3.382823 2.171069 2.759285 0.000000 4.551058 4.233949 4.283839 4.794284 5.499990 5.108328 6.000164 4.661316 2.119384 1.111123 3.291072 2.743405 2.186781 2.773824 1.791175 0.000000 2.430122 4.862021 2.765847 3.776820 5.801640 4.652143 3.238966 6.034429 2.119743 2.785319 1.105505 3.278910 4.064483 5.084600 2.418386 3.373665 0.000000 2.442415 3.797672 3.694826 3.384802 4.391753 3.379135 3.007759 5.234732 2.109113 3.464419 1.103099 2.574269 4.480649 5.838207 3.607649 4.087419 1.793387 0.000000 4.861189 2.465249 5.426517 4.784819 3.242903 3.814986 6.130978 3.252236 2.086504 2.633651 3.378592 1.103919 3.269949 4.461453 3.636604 2.438486 3.980935 3.561538 0.000000 4.185442 2.445320 5.242846 4.366231 2.674431 3.115468 5.093576 3.886002 2.106227 3.426402 2.652195 1.103042 4.267862 5.675606 4.157017 3.617090 3.400516 2.275354 1.810879 0.000000 4.570736 3.031221 4.541552 3.861489 4.685393 3.925663 6.132544 2.708103 2.836246 2.196145 4.073795 2.959422 1.108350 2.178603 3.096691 2.548721 4.710135 4.776325 2.848607 4.053052 0.000000 3.288178 3.712815 2.995835 2.577874 5.446775 3.781025 4.848343 3.750391 2.795110 2.174810 3.473054 3.539525 1.104974 2.185325 2.508154 3.094138 4.052624 4.347607 3.902835 4.517035 1.780502 0.000000 4.956190 5.882050 3.800832 4.829758 7.554887 6.246668 6.439593 5.757757 4.201944 2.812831 4.891621 5.166514 2.198326 1.106075 2.573128 3.151508 4.928465 5.955205 5.149407 6.175308 3.105306 2.536183 0.000000 5.882480 5.484336 5.102862 5.633009 7.027986 6.346355 7.450176 5.159898 4.210511 2.804129 5.316574 4.773399 2.205892 1.107154 3.120235 2.575807 5.454699 6.257446 4.385211 5.827450 2.558106 3.115162 1.790034 0.000000 5.706155 5.456707 4.916136 5.043406 7.155550 6.013629 7.255102 4.863780 4.733394 3.507507 5.690028 5.303311 2.192340 1.104190 3.777635 3.784779 6.024378 6.634408 5.161757 6.397076 2.506102 2.536716 1.785823 1.784948 0.000000 2.329801 6.229305 0.990030 2.965174 7.675601 5.427567 3.051813 6.819168 4.350104 4.150010 3.712731 5.608057 4.232979 4.735978 3.447032 5.157230 3.703176 4.553675 6.336490 6.153134 5.177233 3.485514 4.147795 5.645102 5.215742 0.000000 2.337599 2.906000 3.548547 1.027144 4.153894 1.562112 3.295692 3.680976 3.190053 3.924379 3.078505 3.447745 3.701103 5.094959 4.279262 4.907340 4.084321 3.260354 4.382354 3.839265 3.784586 2.937473 5.387898 5.905800 5.378876 3.967790 0.000000 6.576430 2.339459 7.770346 5.837109 0.992368 3.392036 7.431990 2.824309 4.996268 5.922994 5.752096 3.693230 5.891584 7.236833 6.906884 6.091913 6.727262 5.371212 3.797488 3.548418 5.072210 6.021573 8.080874 7.406304 7.492143 8.490578 4.893774 0.000000 4.259646 2.378484 5.693793 3.252854 2.710274 0.989334 4.826944 3.271444 4.299245 5.339081 4.395888 3.769679 5.166730 6.646425 5.977188 6.071368 5.492500 4.069319 4.603411 3.769839 4.798903 4.684604 7.183737 7.272636 6.857503 6.174668 2.234938 3.304361 0.000000 C5H15NO6P2 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 0 232.00412199999994 AuxInfo=1/0/N:14,12,13,10,11,9,3,4,7,1;5,6,8,2/E:(7,8);(1,2)/CRV:2.3,9.1,10.4;3.1/rA:29P4POOOOO1O1NCCC3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s9;s1s9;s9;s10;s13;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6304357 0.3931140 0.3002341 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= 7503 NPrTT= 36383 LenC2= 6823 LenP2D= 21426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.92D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1386.33610539552 -1385.56496197773 0.771143417785 -1386.32807775195 -0.763115774219 -1385.21044971802 1.117628033932 -1387.09933155605 -1.888881838035 -1387.08310639632 0.016225159731 -1387.02949967989 0.053606716437 -1387.11765172089 -0.088152041000 -1387.12386787499 -0.006216154099 -1387.12391482467 -0.000046949686 -1387.12392116261 -0.000006337934 -1387.12386124171 0.000059920893 -1387.12385937561 0.000001866103 -1387.12386167911 -0.000002303496 -1387.12386170718 -0.000000028078 -1387.12386175977 -0.000000052582 -1387.12386176389 -0.000000004121 -1387.12386176444 -0.000000000553 -1387.12386176446 -0.000000000023 -1387.12386176444 0.000000000023 -1387.12386176 20 1.381847347289e+03 -5.900329792219e+03 1.819293210293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510268. 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= 17391 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= 8.74D-15 1.11D-09 XBig12= 2.48D+02 8.63D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.74D-15 1.11D-09 XBig12= 8.97D+01 1.47D+00. 87 vectors produced by pass 2 Test12= 8.74D-15 1.11D-09 XBig12= 2.21D-01 6.55D-02. 87 vectors produced by pass 3 Test12= 8.74D-15 1.11D-09 XBig12= 1.31D-04 1.19D-03. 56 vectors produced by pass 4 Test12= 8.74D-15 1.11D-09 XBig12= 9.59D-09 7.95D-06. 9 vectors produced by pass 5 Test12= 8.74D-15 1.11D-09 XBig12= 1.13D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 8.74D-15 1.11D-09 XBig12= 3.11D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 415 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.863 -1.196 134.308 -4.697 -2.120 110.491 270.268 13.757 250.334 -26.211 -14.375 214.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1436.400S 2017-06-11T10:34:53.000+02:00 -76.50132 -76.48442 -18.82065 -18.80943 -18.78581 -18.76439 -18.76366 -18.73139 -14.05363 -9.99160 -9.97050 -9.94204 -9.89235 -9.88558 -6.47216 -6.45530 -4.68967 -4.68907 -4.68561 -4.67246 -4.67184 -4.66955 -0.98457 -0.95719 -0.94783 -0.91174 -0.89706 -0.89252 -0.86270 -0.72018 -0.71152 -0.65778 -0.61374 -0.58173 -0.55810 -0.53733 -0.51526 -0.48666 -0.48382 -0.47015 -0.44897 -0.42828 -0.41418 -0.39938 -0.39399 -0.38795 -0.38673 -0.36875 -0.36246 -0.34756 -0.34553 -0.33201 -0.32126 -0.31360 -0.31085 -0.30553 -0.29199 -0.29050 -0.27752 -0.26650 -0.26168 -0.25845 -0.23629 -0.22546 -0.20010 -0.07164 -0.04183 -0.02539 -0.00779 0.00744 0.03141 0.04537 0.04843 0.05501 0.05832 0.07697 0.08052 0.08624 0.10183 0.10835 0.12292 0.12554 0.13332 0.13646 0.16422 0.16791 0.17843 0.18552 0.19419 0.20790 0.21130 0.21908 0.22738 0.22777 0.27449 0.27861 0.28874 0.29984 0.31992 0.33135 0.34570 0.35472 0.36760 0.37804 0.40046 0.40472 0.41663 0.43566 0.43899 0.44403 0.46027 0.46737 0.49282 0.49779 0.56272 0.58817 0.60210 0.60775 0.61813 0.63086 0.64094 0.65296 0.67908 0.70061 0.71656 0.72410 0.74682 0.76749 0.77127 0.78074 0.78544 0.80144 0.81673 0.83426 0.84085 0.85443 0.86626 0.88236 0.89002 0.91295 0.93200 0.95328 0.96062 0.96970 1.03854 1.04473 1.07129 1.08635 1.09171 1.10793 1.13117 1.16360 1.18298 1.21101 1.24871 1.26799 1.34232 1.35396 1.38819 1.45453 1.47559 1.52049 1.65855 1.69176 4.60620 4.63512 4.65571 4.66090 4.68531 4.72639 6.16854 6.19083 22.46053 22.52100 22.54895 22.61300 22.66644 31.45269 41.35875 41.40791 41.43527 41.48177 41.49443 41.52668 166.51808 166.53886 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 P O O O O O O N C C C C C H H H H H H H H H H H H H H H 1.260223 1.208263 -0.698530 -0.710584 -0.694973 -0.778450 -0.610270 -0.597539 0.010329 -0.328004 -0.738601 -0.657416 -0.366735 -0.686669 0.248520 0.207793 0.304207 0.273595 0.279071 0.290346 0.223593 0.260706 0.216340 0.201071 0.229578 0.395738 0.447970 0.390554 0.419876 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 P P O O O O O O N C C C C C 1.260223 1.208263 -0.302792 -0.262614 -0.304420 -0.358574 -0.610270 -0.597539 0.010329 0.128309 -0.160799 -0.087999 0.117564 -0.039679 0.00000 1.34817651e+00 6.52603322e-01 1.22599975e+00 1.58863129e+02 -1.19639230e+00 1.34308019e+02 -4.69725260e+00 -2.11997002e+00 1.10490692e+02 -13.9076 -5.0501 -0.0027 -0.0015 -0.0011 8.2043 36.7587 46.3708 59.4741 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 36.4824 46.2497 59.4418 73.6541 79.1849 91.0373 99.8961 121.2116 142.6521 158.4198 189.8201 197.5373 217.8999 220.3579 245.7648 257.9166 280.9354 294.6757 311.7954 326.8130 334.3568 361.5799 368.2401 394.1359 409.7460 453.4029 473.8896 505.9091 613.0724 636.5888 660.4479 696.5231 747.5562 769.5314 839.4574 864.7662 884.7795 894.2879 901.6968 915.5817 966.3270 1008.5669 1043.3993 1049.9204 1051.0089 1078.1098 1104.5771 1120.4355 1160.6998 1197.6909 1243.7393 1251.1786 1278.9746 1303.4129 1303.6537 1315.2799 1355.3690 1367.0982 1390.5998 1402.3935 1410.6655 1429.4414 1469.6116 1477.0580 1480.1006 1493.1230 2924.8339 2953.1915 2974.5456 2986.5978 3005.0324 3012.7890 3045.1768 3062.5021 3079.0375 3083.8284 3093.8480 3100.2729 3576.4507 3602.7267 3610.3556 7.6834 6.5356 4.3270 5.2407 2.5773 2.6160 4.0126 4.3055 6.1642 7.2099 1.5548 3.8286 4.1972 1.1620 2.4570 3.0682 3.8044 4.2231 1.3502 5.5876 2.9321 3.3746 3.0752 2.5112 3.1931 3.5945 2.5850 5.5628 6.0854 7.2796 11.9248 6.6854 1.1211 7.2163 2.7127 1.4122 1.2169 1.4714 2.2618 1.9909 1.5265 1.4155 3.3594 3.6905 3.4587 1.1724 2.1867 1.8726 1.9242 1.4937 1.1850 1.0968 1.1337 1.1858 1.1291 1.2227 1.5685 1.4014 1.2476 1.6088 1.1282 1.1705 1.1245 1.0403 1.0438 1.0962 1.0719 1.0671 1.0367 1.0636 1.0602 1.0576 1.0958 1.0975 1.1019 1.0991 1.1038 1.1095 1.0663 1.0660 1.0662 0.0060 0.0082 0.0090 0.0168 0.0095 0.0128 0.0236 0.0373 0.0739 0.1066 0.0330 0.0880 0.1174 0.0332 0.0874 0.1203 0.1769 0.2161 0.0773 0.3516 0.1931 0.2599 0.2457 0.2298 0.3159 0.4354 0.3420 0.8389 1.3476 1.7381 3.0646 1.9109 0.3691 2.5178 1.1263 0.6222 0.5613 0.6933 1.0835 0.9833 0.8398 0.8484 2.1548 2.3969 2.2510 0.8029 1.5719 1.3851 1.5274 1.2624 1.0800 1.0116 1.0926 1.1869 1.1306 1.2463 1.6977 1.5432 1.4214 1.8642 1.3228 1.4091 1.4309 1.3373 1.3472 1.4399 5.4024 5.4832 5.4044 5.5897 5.6405 5.6560 5.9867 6.0647 6.1549 6.1583 6.2247 6.2829 8.0356 8.1524 8.1880 1.2734 0.9579 2.6272 1.5337 2.9267 5.9144 10.2959 3.5536 9.8472 28.3237 47.1380 22.4380 35.3651 1.3346 5.0354 54.2291 3.4449 25.9673 87.3977 3.6534 28.3450 143.8797 42.6099 91.2721 3.0781 9.5443 6.8008 60.4461 38.7488 76.7787 277.4151 100.5662 9.8449 63.4656 5.8297 20.8373 113.1733 30.8610 37.6638 30.5279 10.6162 35.2872 102.8023 41.6241 156.1988 248.7025 4.7143 24.2233 51.1410 79.3252 15.9168 97.0076 50.2010 3.4645 5.9744 0.3977 35.8128 3.3130 26.9789 74.3942 9.1830 18.7770 10.9184 5.9818 9.8709 19.0631 980.6118 61.3004 41.6554 18.3429 18.7018 15.0652 5.4796 5.2380 42.5849 32.5147 3.0491 2.6944 60.0445 45.9048 71.8041 15 15 8 8 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.02 -0.04 -0.05 -0.03 -0.03 0.17 0.12 -0.16 0.12 -0.15 0.01 0.15 0.21 0.01 0.06 -0.24 0.17 -0.13 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