Gaussian 09 GINC-KIMIK2028 CBGUSER 000278584 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.0618 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22OOOOCCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11695.inp" -scrdir="/scratch/" chk=000278584.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 5 19 6 20 7 21 8 22 6 7 11 8 12 9 13 10 14 10 15 16 17 18 1.4357 0.9833 1.443 0.9773 1.4277 0.9766 1.4408 0.9757 1.5452 1.5485 1.1127 1.5448 1.1127 1.537 1.1176 1.5314 1.1104 1.5247 1.1073 1.1099 1.1102 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 8 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 9 4 4 4 6 6 10 7 7 7 10 10 15 8 8 8 9 9 17 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 19 20 21 22 6 7 11 7 11 11 5 8 12 8 12 12 5 9 13 9 13 13 6 10 14 10 14 14 10 15 16 15 16 16 9 17 18 17 18 18 109.5317 110.18 111.9164 110.4756 107.415 104.1156 109.21 113.5191 110.2347 112.0002 103.5154 108.0261 109.7446 113.4385 110.9144 110.8754 110.6382 108.6166 102.077 112.3261 109.9589 112.7504 107.6498 104.8215 109.5558 111.1315 110.7362 112.6559 112.0719 110.1193 108.6191 110.5563 110.2423 104.9769 110.4666 109.556 109.656 111.247 110.9269 104.8401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 21 21 21 22 22 22 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 2 2 2 5 5 5 12 12 12 3 3 3 5 5 5 13 13 13 4 4 4 6 6 6 14 14 14 7 7 7 15 15 15 16 16 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 6 6 6 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 7 11 5 8 12 5 9 13 6 10 14 2 8 12 2 8 12 2 8 12 3 9 13 3 9 13 3 9 13 4 10 14 4 10 14 4 10 14 10 15 16 10 15 16 10 15 16 9 17 18 9 17 18 9 17 18 8 17 18 8 17 18 8 17 18 69.035 -170.2927 -50.5127 150.6617 -88.7789 32.2146 55.3708 -68.3547 172.3455 -90.7032 150.9028 29.7824 -82.6306 160.5555 35.0027 162.8334 46.0196 -79.5333 36.2603 -80.5535 153.8936 75.7832 -162.6535 -36.2188 -167.7287 -46.1654 80.2693 -42.0905 79.4728 -154.0925 79.905 -165.8417 -39.8339 -165.9557 -51.7024 74.3054 -40.382 73.8713 -160.1209 175.7172 52.2087 -62.2379 53.0062 -70.5023 175.0511 -71.908 164.5835 50.1369 173.8144 50.9223 -63.6284 57.8052 -65.087 -179.6377 -67.1307 169.9772 55.4265 -59.0843 62.8166 179.1052 64.1784 -173.9207 -57.6321 179.8022 -58.2969 57.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3459 LenP2D= 12495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.51D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00401 0.00432 0.00525 0.00717 0.00924 0.01024 0.01936 0.02040 0.04128 0.04239 0.04516 0.04691 0.04836 0.05022 0.05409 0.05577 0.05750 0.05899 0.06503 0.06925 0.07200 0.07305 0.07757 0.08078 0.08278 0.09727 0.10256 0.12445 0.15494 0.15877 0.16334 0.16761 0.16881 0.18459 0.19522 0.20928 0.22691 0.25859 0.27812 0.28246 0.29034 0.30057 0.31522 0.32187 0.32416 0.32504 0.32653 0.32724 0.32762 0.32846 0.34988 0.36032 0.39473 0.41211 0.45018 0.50594 0.51287 0.52133 0.56704 RFO step: Lambda=-5.58308213D-07. 1 2 3 0.00142030 0.00000567 0.00000000 0.00000555 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.77539 1.87395 2.77573 1.87411 2.76687 1.87722 2.79323 1.86931 2.89363 2.90386 2.10124 2.90092 2.10144 2.90649 2.10457 2.91679 2.10233 2.93104 2.09301 2.08622 2.09353 2.09234 1.87837 1.87146 1.86540 1.91576 1.94256 1.85874 1.91525 1.93814 1.89903 1.90977 1.85537 1.95216 1.91711 1.93365 1.91872 1.88700 1.92641 1.88707 1.91988 1.93257 1.87600 1.92223 1.81969 1.97542 1.91582 1.92928 1.90162 1.91885 1.93779 1.89232 1.90500 1.93179 1.92855 1.86657 1.93279 1.89548 1.92079 1.92627 1.91707 1.87034 0.91226 3.02698 -1.19079 -3.04127 -0.92860 1.16681 -0.85385 -2.97011 1.21339 -3.03444 1.15127 -0.99971 -1.08397 3.07471 0.99009 3.13161 1.00710 -1.07752 1.02861 -1.09590 3.10266 1.08656 -3.10765 -1.00732 -3.07909 -0.99011 1.11022 -0.98246 1.10652 -3.07633 1.08681 -3.06817 -0.95778 -3.12972 -1.00151 1.10888 -1.02614 1.10207 -3.07073 3.08315 0.95744 -1.06993 0.97072 -1.15499 3.10083 -1.10181 3.05565 1.02829 3.01558 0.89779 -1.14461 0.98181 -1.13599 3.10480 -1.11830 3.04709 1.00469 -0.97049 1.12905 -3.09566 1.13202 -3.05163 -0.99316 -3.08682 -0.98729 1.07119 -0.00007 -0.00009 -0.00004 0.00005 0.00014 -0.00014 0.00017 0.00015 -0.00004 0.00004 0.00005 0.00011 0.00000 -0.00013 -0.00007 -0.00010 -0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00001 -0.00010 -0.00007 0.00001 -0.00008 0.00004 -0.00004 -0.00001 0.00002 0.00002 -0.00003 0.00004 -0.00002 0.00001 -0.00004 0.00002 0.00000 0.00006 -0.00005 0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00003 0.00005 -0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 -0.00006 -0.00004 -0.00010 0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00003 -0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00005 -0.00006 0.00001 -0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00007 0.00012 0.00025 0.00004 0.00065 -0.00014 0.00013 0.00016 0.00004 -0.00015 0.00005 0.00000 0.00005 -0.00011 -0.00021 0.00006 -0.00002 -0.00001 -0.00006 -0.00004 0.00003 0.00001 -0.00059 -0.00018 -0.00009 -0.00033 -0.00007 0.00079 -0.00005 -0.00050 0.00026 -0.00043 -0.00015 0.00033 -0.00006 -0.00007 0.00003 -0.00008 0.00022 -0.00044 -0.00014 -0.00006 0.00013 0.00029 -0.00001 0.00016 -0.00060 -0.00041 0.00068 0.00018 0.00025 -0.00009 -0.00003 0.00036 -0.00055 0.00006 0.00007 -0.00038 0.00007 0.00035 -0.00013 0.00002 -0.00746 -0.00761 -0.00770 -0.00068 -0.00068 -0.00061 -0.00098 -0.00076 -0.00077 -0.00190 -0.00149 -0.00139 0.00214 0.00188 0.00200 0.00152 0.00126 0.00138 0.00220 0.00194 0.00206 -0.00017 -0.00061 -0.00021 -0.00005 -0.00050 -0.00009 -0.00033 -0.00077 -0.00037 -0.00087 -0.00090 -0.00049 -0.00090 -0.00092 -0.00052 -0.00095 -0.00098 -0.00057 -0.00025 -0.00080 -0.00079 -0.00020 -0.00075 -0.00074 -0.00051 -0.00106 -0.00106 -0.00031 -0.00053 -0.00037 -0.00013 -0.00036 -0.00020 -0.00084 -0.00106 -0.00090 0.00051 0.00030 0.00046 0.00080 0.00060 0.00075 0.00075 0.00055 0.00070 -0.00023 -0.00012 -0.00016 0.00002 -0.00007 -0.00009 0.00021 0.00003 -0.00008 0.00015 0.00002 0.00018 -0.00001 -0.00022 0.00003 -0.00012 -0.00008 0.00010 -0.00004 0.00005 -0.00007 0.00003 -0.00018 -0.00007 0.00035 -0.00019 0.00018 -0.00048 -0.00017 0.00010 0.00031 0.00004 0.00019 -0.00006 0.00010 -0.00019 0.00012 -0.00015 -0.00002 0.00001 0.00043 -0.00013 -0.00024 -0.00005 -0.00010 0.00005 0.00021 0.00029 -0.00067 0.00017 0.00013 0.00000 -0.00019 -0.00001 0.00005 0.00000 0.00020 -0.00008 0.00028 -0.00026 0.00013 -0.00029 -0.00107 -0.00115 -0.00146 0.00003 -0.00012 -0.00028 -0.00140 -0.00125 -0.00144 0.00111 0.00079 0.00037 -0.00032 -0.00026 -0.00003 0.00009 0.00015 0.00039 -0.00022 -0.00016 0.00007 -0.00032 -0.00040 -0.00068 -0.00034 -0.00042 -0.00071 0.00013 0.00005 -0.00024 0.00015 0.00031 0.00028 0.00023 0.00038 0.00035 0.00016 0.00032 0.00029 -0.00018 -0.00026 -0.00015 -0.00009 -0.00017 -0.00006 0.00032 0.00024 0.00034 -0.00058 -0.00033 -0.00010 -0.00068 -0.00043 -0.00020 -0.00014 0.00011 0.00034 0.00054 0.00040 -0.00003 0.00062 0.00048 0.00005 0.00065 0.00051 0.00008 -0.00030 0.00000 0.00009 0.00006 0.00059 -0.00023 0.00035 0.00019 -0.00005 0.00000 0.00006 0.00018 0.00003 -0.00032 -0.00018 -0.00006 -0.00010 0.00009 -0.00010 0.00001 -0.00004 0.00004 -0.00077 -0.00025 0.00025 -0.00052 0.00011 0.00031 -0.00022 -0.00040 0.00057 -0.00039 0.00003 0.00027 0.00004 -0.00026 0.00015 -0.00023 0.00020 -0.00042 0.00029 -0.00019 -0.00010 0.00024 -0.00011 0.00022 -0.00039 -0.00012 0.00001 0.00035 0.00039 -0.00010 -0.00022 0.00035 -0.00050 0.00006 0.00027 -0.00047 0.00036 0.00009 0.00000 -0.00027 -0.00853 -0.00876 -0.00916 -0.00066 -0.00079 -0.00088 -0.00238 -0.00201 -0.00221 -0.00079 -0.00070 -0.00102 0.00181 0.00161 0.00197 0.00162 0.00142 0.00177 0.00198 0.00178 0.00214 -0.00049 -0.00101 -0.00089 -0.00040 -0.00092 -0.00080 -0.00020 -0.00072 -0.00060 -0.00071 -0.00058 -0.00022 -0.00067 -0.00054 -0.00017 -0.00078 -0.00065 -0.00029 -0.00043 -0.00105 -0.00095 -0.00029 -0.00091 -0.00081 -0.00020 -0.00082 -0.00072 -0.00089 -0.00086 -0.00047 -0.00081 -0.00079 -0.00039 -0.00098 -0.00095 -0.00056 0.00105 0.00070 0.00042 0.00143 0.00108 0.00080 0.00141 0.00106 0.00078 2.77509 1.87395 2.77582 1.87417 2.76746 1.87699 2.79357 1.86950 2.89358 2.90386 2.10130 2.90110 2.10148 2.90617 2.10439 2.91673 2.10223 2.93113 2.09291 2.08624 2.09349 2.09238 1.87760 1.87121 1.86566 1.91523 1.94267 1.85905 1.91503 1.93774 1.89959 1.90938 1.85540 1.95243 1.91715 1.93340 1.91887 1.88677 1.92661 1.88665 1.92017 1.93239 1.87590 1.92247 1.81958 1.97564 1.91543 1.92917 1.90162 1.91920 1.93818 1.89222 1.90478 1.93214 1.92805 1.86662 1.93306 1.89501 1.92115 1.92636 1.91707 1.87007 0.90373 3.01822 -1.19995 -3.04193 -0.92940 1.16593 -0.85623 -2.97211 1.21118 -3.03523 1.15058 -1.00072 -1.08215 3.07632 0.99205 3.13322 1.00852 -1.07575 1.03059 -1.09412 3.10480 1.08607 -3.10866 -1.00821 -3.07948 -0.99102 1.10942 -0.98266 1.10580 -3.07694 1.08610 -3.06875 -0.95800 -3.13039 -1.00205 1.10870 -1.02692 1.10142 -3.07101 3.08272 0.95638 -1.07087 0.97043 -1.15591 3.10002 -1.10201 3.05483 1.02757 3.01469 0.89692 -1.14508 0.98100 -1.13677 3.10441 -1.11927 3.04614 1.00414 -0.96943 1.12975 -3.09524 1.13345 -3.05055 -0.99236 -3.08541 -0.98623 1.07196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000045 0.008624 0.001419 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.959787e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 5 19 6 20 7 21 8 22 6 7 11 8 12 9 13 10 14 10 15 16 17 18 1.4687 0.9917 1.4689 0.9917 1.4642 0.9934 1.4781 0.9892 1.5312 1.5367 1.1119 1.5351 1.112 1.5381 1.1137 1.5435 1.1125 1.551 1.1076 1.104 1.1078 1.1072 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 5 6 7 8 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 9 4 4 4 6 6 10 7 7 7 10 10 15 8 8 8 9 9 17 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 19 20 21 22 6 7 11 7 11 11 5 8 12 8 12 12 5 9 13 9 13 13 6 10 14 10 14 14 10 15 16 15 16 16 9 17 18 17 18 18 107.6228 107.2266 106.8798 109.7648 111.3004 106.4979 109.7358 111.0474 108.8062 109.4219 106.3046 111.8507 109.8423 110.7902 109.9344 108.117 110.3751 108.1213 110.0009 110.7283 107.4868 110.1357 104.2603 113.1832 109.7683 110.5399 108.9545 109.942 111.0272 108.4217 109.1485 110.6833 110.4977 106.9465 110.7405 108.6031 110.0532 110.367 109.8397 107.1627 -DE/DX = -0.0001|-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|-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 = 0.0 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 19 19 19 20 20 20 21 21 21 22 22 22 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 2 2 2 5 5 5 12 12 12 3 3 3 5 5 5 13 13 13 4 4 4 6 6 6 14 14 14 7 7 7 15 15 15 16 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 6 6 6 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 7 11 5 8 12 5 9 13 6 10 14 2 8 12 2 8 12 2 8 12 3 9 13 3 9 13 3 9 13 4 10 14 4 10 14 4 10 14 10 15 16 10 15 16 10 15 16 9 17 18 9 17 18 9 17 18 8 17 18 8 17 18 8 17 52.2687 173.4334 -68.227 -174.2519 -53.2049 66.8532 -48.9221 -170.1746 69.522 -173.8609 65.9631 -57.279 -62.1067 176.1679 56.7279 179.428 57.7025 -61.7375 58.9349 -62.7905 177.7694 62.2551 -178.0551 -57.7153 -176.4187 -56.7289 63.611 -56.2906 63.3992 -176.2609 62.2697 -175.7929 -54.8767 -179.3196 -57.3823 63.534 -58.7933 63.144 -175.9397 176.6517 54.8571 -61.3022 55.6183 -66.1762 177.6644 -63.1293 175.0761 58.9168 172.7802 51.4394 -65.5815 56.2535 -65.0873 177.8919 -64.0736 174.5856 57.5647 -55.6047 64.6898 -177.3685 64.8598 -174.8456 -56.904 -176.8618 -56.5673 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.0618 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22OOOOCCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.949216 0.000000 2.928903 4.744166 0.000000 4.749045 3.000571 5.591033 0.000000 1.435684 2.347766 2.448323 3.796353 0.000000 2.403489 1.442969 3.822504 2.410812 1.545205 0.000000 2.354406 3.747352 1.427659 4.240613 1.548453 2.587467 0.000000 3.775132 2.418271 4.256440 1.440837 2.583194 1.544769 2.990790 0.000000 3.728502 4.162996 2.408639 3.722458 2.562858 2.965682 1.536992 2.510514 0.000000 4.142192 3.767358 3.771220 2.355874 2.982012 2.537175 2.539310 1.531417 1.524663 0.000000 2.085763 2.415933 2.626207 4.316437 1.112661 2.194303 2.219584 3.014535 3.007966 3.586853 0.000000 2.500220 2.098814 4.329573 2.539050 2.203001 1.112678 3.019145 2.202119 3.525514 2.917701 3.087880 0.000000 2.425055 4.291698 1.988706 4.563374 2.197323 3.015437 1.117618 3.551560 2.222610 2.935391 3.102375 3.037992 0.000000 4.293158 2.541325 4.507798 2.092836 2.967698 2.198606 3.473484 1.110371 2.857268 2.210920 2.987097 3.104704 4.266936 0.000000 4.210679 4.303145 2.611830 4.111400 2.901577 3.388500 2.181586 2.799095 1.107308 2.176310 2.929343 4.189189 3.119670 2.696742 0.000000 4.489187 5.243772 2.668343 4.523966 3.508326 3.981115 2.164158 3.479230 1.109915 2.174284 3.989840 4.382251 2.485530 3.861663 1.758770 0.000000 4.219263 4.176403 4.148443 2.521454 3.360005 2.819933 2.832960 2.171655 2.187252 1.110233 4.201994 2.760576 2.791078 3.112591 3.105204 2.522584 0.000000 5.233672 4.571918 4.584248 2.627370 4.013792 3.496990 3.505418 2.171330 2.181580 1.108077 4.478399 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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 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 -18.77373 -18.76440 -18.75199 -18.74627 -9.95242 -9.95152 -9.95025 -9.94602 -9.89477 -9.89456 -0.96492 -0.94512 -0.93839 -0.92427 -0.74612 -0.67045 -0.65946 -0.57158 -0.56053 -0.51961 -0.49400 -0.47284 -0.46210 -0.42987 -0.41748 -0.40329 -0.38609 -0.36534 -0.35297 -0.33004 -0.31505 -0.30417 -0.29808 -0.28437 -0.28009 -0.26027 -0.24988 -0.23132 -0.20939 -0.20333 0.01662 0.04442 0.05306 0.05733 0.07648 0.10497 0.12514 0.13024 0.14003 0.14246 0.15106 0.15667 0.16293 0.17833 0.18133 0.19553 0.20954 0.22931 0.23096 0.24438 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4.290326 3.841891 3.815380 2.522601 2.961930 2.530137 2.546226 1.543501 1.551039 0.000000 2.120448 2.619824 2.687722 4.093814 1.111927 2.163062 2.175782 2.777276 2.797195 3.355251 0.000000 2.714462 2.122034 4.154664 2.576883 2.177717 1.112035 2.791511 2.157503 3.345950 2.773844 3.089893 0.000000 2.598103 4.089468 2.121214 4.451065 2.151769 2.771931 1.113691 3.366183 2.187517 2.821562 3.077880 2.570531 0.000000 4.156519 2.698913 4.461199 2.129512 2.786986 2.168790 3.374794 1.112507 2.825441 2.188927 2.576718 3.077400 4.046292 0.000000 4.124840 4.494804 2.617053 4.245089 2.804281 3.389680 2.160777 2.842673 1.107572 2.201355 2.614423 4.045712 3.089719 2.670439 0.000000 4.571075 5.344447 2.679370 4.699869 3.481633 3.957062 2.167559 3.507879 1.103982 2.196294 3.803890 4.153026 2.503921 3.840773 1.777160 0.000000 4.478950 4.169259 4.180294 2.704544 3.381011 2.798042 2.838543 2.168112 2.197522 1.107846 4.046878 2.580885 2.661083 3.092607 3.116831 2.522251 0.000000 5.345555 4.661825 4.613857 2.834579 3.961426 3.492389 3.503847 2.186398 2.190288 1.107221 4.169261 3.786233 3.835808 2.512103 2.520524 2.544393 1.782466 0.000000 0.991651 2.424198 3.777626 4.875772 2.005550 2.585447 3.270192 4.035799 4.512138 4.803549 2.419330 2.887240 3.476430 4.286015 4.766479 5.392167 5.019955 5.831892 0.000000 3.784270 0.991734 5.703750 2.401754 3.261021 2.000971 4.507839 2.599561 4.814891 4.053260 3.500050 2.406685 4.721575 2.875350 5.054859 5.838472 4.294610 4.745866 3.338102 0.000000 2.376204 4.843092 0.993381 6.110608 2.532263 3.988641 1.993800 4.769204 3.279627 4.518454 2.808561 4.267129 2.419648 4.962184 3.481759 3.612262 4.802874 5.412969 3.287719 5.751009 0.000000 5.724998 3.709293 6.262648 0.989198 4.526332 3.260941 4.914326 2.037697 4.207002 2.767922 4.728581 3.516657 5.134705 2.387526 4.464654 4.937521 3.042578 2.676725 5.780577 3.232126 6.786871 0.000000 1.8163020 1.1097776 0.7293013 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3453 LenP2D= 12462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.54D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -535.801806891423 -535.836564283136 -0.034757391713 -536.036230248015 -0.199665964879 -536.043648487555 -0.007418239540 -536.046803500660 -0.003155013105 -536.046812063603 -0.000008562943 -536.046817153028 -0.000005089425 -536.046583108982 0.000234044046 -536.046583325843 -0.000000216861 -536.046583354873 -0.000000029030 -536.046583396648 -0.000000041775 -536.046583399044 -0.000000002396 -536.046583399091 -0.000000000047 -536.046583399099 -0.000000000009 -536.046583399098 0.000000000002 -536.046583399 15 5.340445375859e+02 -2.463142770200e+03 7.903904259642e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31104871. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31952147e+00 -2.86929327e-01 -8.99718731e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.015018424 -0.017308053 0.011477688 -0.004091526 -0.022829370 -0.012634407 0.033243047 -0.000409615 0.004021854 -0.021411194 0.004195628 0.012766109 -0.004713040 0.010915759 0.016944556 0.009004015 0.018186961 -0.016266764 -0.009382134 0.002119133 -0.001988961 0.009651217 0.004093035 0.014462930 0.003321454 0.009886957 0.007621653 -0.004355304 0.007632462 -0.003117618 -0.004762895 0.007307957 -0.002279595 0.004233686 0.007867518 -0.001621195 -0.009981281 -0.000932920 -0.007202811 0.007808798 -0.001348600 -0.000585774 -0.000684457 -0.003323634 -0.002726814 -0.000010909 -0.003161024 -0.000159528 0.000856696 -0.004039976 -0.001606505 -0.000351823 -0.002184818 -0.001209398 -0.002407097 -0.005516704 -0.001677438 -0.008869747 -0.004692580 0.003020855 -0.002898029 -0.001064850 -0.011441504 -0.009217901 -0.005393267 -0.005797332 0.033243047 0.009342267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -536.072368012918 -536.072379014655 -0.000011001738 -536.072378812899 0.000000201757 -536.072379203335 -0.000000390436 -536.072379208626 -0.000000005291 -536.072379210248 -0.000000001622 -536.072379210284 -0.000000000036 -536.072379210286 -0.000000000001 -536.072379210 8 5.336204658403e+02 -2.455971778282e+03 7.869481989350e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31104391. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -18.778536 -18.766027 -18.762128 -18.749626 -9.964609 -9.956550 -9.952200 -9.950357 -9.911447 -9.903696 -0.953614 -0.939486 -0.924870 -0.911824 -0.758057 -0.675754 -0.666653 -0.568662 -0.559814 -0.520722 -0.486610 -0.469369 -0.454127 -0.435320 -0.408544 -0.401319 -0.394477 -0.361934 -0.352882 -0.347296 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105.842901 105.842499 5.336204658403D+02 PT3228.700S 2018-03-25T09:12:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C H H H H H H H H H H H H -0.427399 -0.461382 -0.410319 -0.441169 -0.154096 -0.188570 -0.117856 -0.141224 -0.449849 -0.422423 0.240746 0.271001 0.256206 0.230222 0.188013 0.234987 0.220429 0.219647 0.347324 0.346575 0.320293 0.338844 0.00000 -9.95655 -9.95220 -9.95036 -9.91145 -9.90370 -0.95361 -0.93949 -0.92487 -0.91182 -0.75806 -0.67575 -0.66665 -0.56866 -0.55981 -0.52072 -0.48661 -0.46937 -0.45413 -0.43532 -0.40854 -0.40132 -0.39448 -0.36193 -0.35288 -0.34730 -0.32666 -0.30925 -0.29968 -0.29198 -0.28520 -0.27101 -0.23905 -0.22972 -0.22411 -0.21180 0.01314 0.03163 0.07276 0.07850 0.08546 0.10517 0.11125 0.12339 0.13099 0.13674 0.14364 0.14702 0.15677 0.17157 0.18003 0.18537 0.19432 0.19726 0.21276 0.22779 0.27816 0.29160 0.29390 0.30308 0.31459 0.33385 0.36159 0.36800 0.37873 0.38356 0.42226 0.42917 0.43785 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0.24629 -0.10589 -0.10412 0.11898 0.14335 0.18465 0.10930 -0.02784 0.27467 0.25066 0.11487 0.32262 -0.35218 0.03652 0.14179 0.23138 -0.30298 -0.04312 0.00491 0.03989 -0.01234 0.01757 -0.04681 -0.02843 -0.00694 0.00588 -0.01208 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13232 0.85950 0.93918 0.93166 1.17177 0.97437 1.29887 0.44760 0.22703 0.50038 1.13232 0.85950 0.93958 0.93047 1.04969 1.10441 1.29023 0.28228 0.39608 0.49542 1.13235 0.85945 0.94374 0.92716 1.01694 1.13326 1.28899 0.29539 0.36683 0.49415 1.13234 0.85948 0.94099 0.92851 0.98725 1.18842 1.26324 0.25770 0.43222 0.48337 1.17442 0.81403 0.74205 0.53537 0.83932 0.79801 0.92204 0.09518 0.03477 0.16711 1.17441 0.81402 0.74263 0.53248 0.87770 0.75901 0.92309 0.07960 0.04522 0.16647 1.17443 0.81409 0.74174 0.53217 0.74459 0.89251 0.91259 0.01628 0.08512 0.14543 1.17446 0.81408 0.74256 0.54342 0.72982 0.90264 0.90847 0.02482 0.11626 0.15650 1.17427 0.81423 0.72360 0.62269 0.85481 0.89559 0.91949 0.07749 0.15831 0.19804 1.17428 0.81424 0.72253 0.62645 0.86852 0.88006 0.91764 0.12441 0.12086 0.19324 0.51174 0.26196 0.51112 0.25970 0.51399 0.28272 0.51381 0.27328 0.51054 0.26905 0.51207 0.25733 0.51010 0.26519 0.51331 0.28692 0.47759 0.15519 0.47761 0.15774 0.48010 0.16199 0.48680 0.16608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C H H H H H H H H H H H H -0.482677 -0.479969 -0.458247 -0.473530 -0.122291 -0.114620 -0.058956 -0.113035 -0.438521 -0.442236 0.226303 0.229183 0.203291 0.212917 0.220408 0.230605 0.224717 0.199772 0.367223 0.364645 0.357904 0.347116 0.00000 -1.26553817e+00 5.05574534e-01 -9.19899891e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2167 1.2850 -0.2338 3.4717 -61.2397 -58.7910 -61.1759 -6.6570 3.4936 0.1606 -0.8375 1.6112 -0.7737 -6.6570 3.4936 0.1606 -34.5863 -3.4644 10.8747 -10.7971 -3.8986 -1.6533 0.8708 2.1009 5.7005 8.9042 -936.7861 -650.8555 -123.7386 -87.0999 62.7325 -22.5264 -4.1611 28.4721 -0.9973 -276.1253 -211.2043 -144.2501 7.7808 4.3389 -5.8109 0 -536.0723792 9.983E-9 9.732E-5 -0.6226635,1.1978842,-0.5752207,-4.9493337,2.5973701,0.1194297 C01 [X(C6H12O4)] -1.2655382 0.5055745 -0.09199 @ 0.000101040 -0.000003270 -0.000150690 0.000043010 0.000022528 -0.000057033 0.000160636 -0.000095747 -0.000089976 -0.000094316 -0.000208752 0.000097692 -0.000247844 -0.000122689 0.000144839 0.000103623 -0.000233867 0.000026386 -0.000000091 0.000123667 0.000107612 0.000191486 0.000313314 0.000022257 0.000042162 -0.000159325 -0.000088841 -0.000039145 -0.000067883 -0.000071421 0.000065728 0.000040135 -0.000053281 -0.000006010 0.000036326 0.000007742 -0.000081918 -0.000016605 -0.000066445 -0.000029135 -0.000059260 0.000010793 0.000028208 0.000005674 0.000027986 -0.000015245 -0.000009416 0.000033379 -0.000039324 0.000000595 -0.000033007 0.000001467 0.000034277 0.000038593 -0.000038832 0.000113338 0.000099224 -0.000035929 0.000022773 0.000048786 -0.000046332 0.000147635 0.000014724 -0.000063240 0.000116551 -0.000069319 136.0618 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22OOOOCCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000278584 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0618 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22OOOOCCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13276.inp" -scrdir="/scratch/" chk=000278584-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278584 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000401 0.000125 0.010743 0.003011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.864957e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 599.3307299575 124 288 124 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22OOOOCCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.862002 0.000000 2.852403 4.864043 0.000000 4.854431 2.841783 5.689647 0.000000 1.468675 2.401067 2.464099 3.764258 0.000000 2.477010 1.468855 3.818720 2.378907 1.531244 0.000000 2.408346 3.783537 1.464163 4.296527 1.536658 2.529060 0.000000 3.828963 2.488476 4.291784 1.478112 2.523871 1.535099 2.970408 0.000000 3.787071 4.295163 2.431096 3.874875 2.529812 2.962762 1.538051 2.546320 0.000000 4.290325 3.841891 3.815380 2.522600 2.961930 2.530137 2.546226 1.543501 1.551039 0.000000 2.120448 2.619824 2.687722 4.093814 1.111927 2.163063 2.175781 2.777276 2.797195 3.355251 0.000000 2.714461 2.122034 4.154665 2.576882 2.177717 1.112035 2.791511 2.157503 3.345950 2.773844 3.089893 0.000000 2.598103 4.089468 2.121214 4.451064 2.151769 2.771932 1.113692 3.366183 2.187517 2.821562 3.077881 2.570531 0.000000 4.156519 2.698914 4.461200 2.129512 2.786986 2.168791 3.374794 1.112507 2.825440 2.188927 2.576718 3.077400 4.046292 0.000000 4.124840 4.494804 2.617053 4.245089 2.804280 3.389681 2.160777 2.842673 1.107572 2.201355 2.614422 4.045711 3.089719 2.670438 0.000000 4.571074 5.344447 2.679369 4.699869 3.481632 3.957062 2.167559 3.507879 1.103982 2.196294 3.803889 4.153026 2.503920 3.840773 1.777160 0.000000 4.478951 4.169260 4.180295 2.704543 3.381012 2.798042 2.838544 2.168113 2.197522 1.107846 4.046879 2.580886 2.661083 3.092607 3.116832 2.522251 0.000000 5.345554 4.661825 4.613857 2.834578 3.961426 3.492389 3.503847 2.186398 2.190288 1.107221 4.169260 3.786233 3.835807 2.512102 2.520523 2.544393 1.782466 0.000000 0.991651 2.424197 3.777626 4.875771 2.005550 2.585446 3.270192 4.035798 4.512138 4.803549 2.419330 2.887240 3.476430 4.286015 4.766479 5.392166 5.019955 5.831891 0.000000 3.784270 0.991734 5.703750 2.401753 3.261021 2.000970 4.507839 2.599560 4.814891 4.053260 3.500051 2.406684 4.721575 2.875351 5.054858 5.838472 4.294611 4.745865 3.338102 0.000000 2.376204 4.843092 0.993382 6.110608 2.532264 3.988641 1.993799 4.769204 3.279627 4.518453 2.808561 4.267129 2.419648 4.962184 3.481759 3.612261 4.802874 5.412969 3.287720 5.751010 0.000000 5.724998 3.709294 6.262648 0.989199 4.526332 3.260941 4.914327 2.037697 4.207002 2.767922 4.728581 3.516658 5.134705 2.387526 4.464654 4.937521 3.042578 2.676725 5.780577 3.232126 6.786872 0.000000 C6H12O4 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 0 136.0618 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22OOOOCCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s7;s8s9;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8163019 1.1097776 0.7293013 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= 3570 NPrTT= 18012 LenC2= 3453 LenP2D= 12462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.54D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -535.856818393145 -535.888757551868 -0.031939158723 -536.061189567165 -0.172432015296 -536.069094413038 -0.007904845874 -536.072556792328 -0.003462379290 -536.072562857284 -0.000006064955 -536.072565651387 -0.000002794103 -536.072358906560 0.000206744826 -536.072359131245 -0.000000224685 -536.072359146371 -0.000000015126 -536.072359194552 -0.000000048181 -536.072359196815 -0.000000002262 -536.072359196852 -0.000000000037 -536.072359196865 -0.000000000013 -536.072359196862 0.000000000003 -536.072359197 15 5.336205418076e+02 -2.455971884257e+03 7.869482532952e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31104599. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31104035. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.87D-15 1.45D-09 XBig12= 7.14D+01 1.75D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.87D-15 1.45D-09 XBig12= 6.59D+00 3.60D-01. 66 vectors produced by pass 2 Test12= 4.87D-15 1.45D-09 XBig12= 2.10D-02 1.88D-02. 66 vectors produced by pass 3 Test12= 4.87D-15 1.45D-09 XBig12= 1.25D-05 3.09D-04. 34 vectors produced by pass 4 Test12= 4.87D-15 1.45D-09 XBig12= 5.22D-10 1.86D-06. 3 vectors produced by pass 5 Test12= 4.87D-15 1.45D-09 XBig12= 2.68D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 301 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.570 -1.484 81.000 0.178 0.694 59.575 128.171 -1.171 122.497 1.655 2.061 102.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT654.200S 2018-03-25T09:15:39.000+02:00 -18.77854 -18.76603 -18.76213 -18.74962 -9.96460 -9.95655 -9.95220 -9.95036 -9.91144 -9.90369 -0.95361 -0.93949 -0.92487 -0.91182 -0.75805 -0.67575 -0.66665 -0.56866 -0.55981 -0.52072 -0.48661 -0.46936 -0.45413 -0.43532 -0.40854 -0.40132 -0.39447 -0.36193 -0.35288 -0.34730 -0.32666 -0.30925 -0.29968 -0.29198 -0.28520 -0.27101 -0.23906 -0.22972 -0.22411 -0.21180 0.01315 0.03163 0.07276 0.07850 0.08546 0.10518 0.11125 0.12339 0.13099 0.13674 0.14365 0.14702 0.15677 0.17157 0.18003 0.18537 0.19432 0.19727 0.21276 0.22779 0.27815 0.29160 0.29390 0.30308 0.31460 0.33386 0.36160 0.36801 0.37873 0.38357 0.42227 0.42917 0.43786 0.44012 0.45064 0.48399 0.50382 0.51016 0.57757 0.60183 0.64614 0.66318 0.68835 0.75201 0.75854 0.77297 0.77604 0.81205 0.82766 0.85954 0.87491 0.89828 0.90361 0.91362 0.94765 0.95761 0.97986 0.99891 1.03007 1.08672 1.10825 1.11765 1.14649 1.17131 1.17698 1.20603 1.21566 1.26179 1.39766 1.43918 1.65485 1.69558 1.79752 1.81976 22.40224 22.54782 22.57245 22.62102 22.65051 22.66762 41.47566 41.49324 41.56269 41.57958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C H H H H H H H H H H H H -0.482707 -0.479978 -0.458244 -0.473524 -0.122224 -0.114513 -0.059041 -0.113188 -0.438590 -0.442040 0.226272 0.229174 0.203325 0.212942 0.220433 0.230620 0.224656 0.199735 0.367232 0.364640 0.357899 0.347119 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C C C -0.115475 -0.115338 -0.100345 -0.126404 0.104048 0.114661 0.144284 0.099754 0.012463 -0.017648 0.00000 1.22821272e+00 -5.74491070e-01 -1.64275377e-01 8.65695524e+01 -1.48377665e+00 8.10002163e+01 1.78088394e-01 6.93999474e-01 5.95746033e+01 -14.1752 -0.0007 -0.0006 -0.0005 12.1616 14.8466 97.4557 101.7413 207.7652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 97.4372 101.7300 207.7549 221.4402 243.6076 263.2514 274.5740 298.9553 373.0665 398.4042 420.0697 432.5575 442.0480 466.8393 474.2242 511.8440 533.7321 591.5252 837.4592 846.4778 903.3925 936.7875 979.2343 994.9433 1027.0621 1053.4208 1066.1222 1069.9807 1083.5687 1099.0612 1127.8844 1169.2818 1203.2835 1216.3560 1228.6466 1253.4633 1296.3017 1304.2496 1308.8757 1316.7797 1322.7702 1337.0578 1382.2737 1389.6302 1392.2103 1396.5919 1471.6187 1474.9505 2938.2796 2953.8560 2961.6104 2980.3019 2988.5368 3001.2070 3047.1583 3073.0962 3533.7349 3557.3776 3560.6820 3582.5777 4.7000 6.3957 3.3863 4.1484 2.3917 2.6208 2.4775 1.5320 4.4919 3.2781 2.2186 1.3497 1.2691 1.4466 2.2659 4.8961 2.3811 3.6116 1.8166 1.8300 2.6484 3.8338 2.9338 2.9974 3.1283 3.4201 2.4903 2.3151 2.0196 1.9033 1.6528 1.2008 1.2829 1.2014 1.2216 1.2258 1.2175 1.2877 1.2807 1.2361 1.2841 1.4498 1.8463 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