Gaussian 09 GINC-KIMIK2075 CBGUSER 000171673 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.08319999999998 0 1 AuxInfo=1/0/N:8,7,6,11,10,5,12,9,3,4,2,1/CRV:4.3,5.3,7.3,8.3,10.1,11.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s2;s9;s10;s3s4s11;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18291.inp" -scrdir="/scratch/" chk=000171673.chk nprocshared=4 mem=3800MB #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 000171673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 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 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 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 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 5 9 9 12 24 12 6 7 13 8 14 15 16 17 18 19 20 21 10 11 22 12 23 1.4249 1.3635 1.2208 1.3509 0.981 1.2225 1.5301 1.5228 1.0972 1.5231 1.0967 1.0958 1.0956 1.0961 1.0936 1.0945 1.094 1.0951 1.4805 1.3387 1.0844 1.4771 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 1 1 1 6 6 7 5 5 5 8 8 14 5 5 5 16 16 17 6 6 6 19 19 20 1 1 2 9 9 11 10 10 12 3 3 4 1 3 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 10 10 10 11 11 11 12 12 12 9 24 6 7 13 7 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 10 10 11 22 22 12 23 23 4 11 11 115.6916 112.0435 109.1407 108.8428 109.2037 111.2179 108.1188 110.2862 112.2644 109.0233 110.2868 108.0806 109.5387 107.5054 112.1828 110.912 112.3527 108.5543 107.2365 105.2691 111.6939 111.8462 109.7011 108.5331 107.5969 107.2818 126.6863 107.8584 125.4552 119.3099 118.5958 122.0943 123.3853 120.9613 115.6534 124.2007 112.9913 122.808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 24 24 1 1 1 7 7 7 13 13 13 1 1 1 6 6 6 13 13 13 5 5 5 14 14 14 15 15 15 1 1 2 2 9 9 22 22 10 10 23 23 1 1 1 1 1 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 9 9 12 12 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 10 10 10 10 11 11 11 11 12 12 12 12 6 7 13 2 10 4 11 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 22 11 22 12 23 12 23 3 4 3 4 -179.4796 58.9711 -61.4794 -0.0111 -179.9023 0.0307 179.9556 -61.7131 58.0151 175.8329 58.3849 178.1131 -64.0691 179.6073 -60.6645 57.1534 37.963 159.5417 -82.9452 -82.3113 39.2674 156.7805 157.7436 -80.6777 36.8354 56.6285 -65.2445 175.8406 -63.6476 174.4793 55.5645 179.5052 57.6321 -61.2828 179.8565 -0.0898 -0.0363 -179.9826 -179.9338 0.0282 0.0106 179.9726 -179.9738 -0.0477 0.0623 179.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4206 LenP2D= 14292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.78D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00369 0.00454 0.01000 0.01024 0.01068 0.01991 0.02010 0.02339 0.02352 0.02875 0.03391 0.03860 0.04830 0.04952 0.05500 0.05575 0.05630 0.05673 0.05726 0.05948 0.08163 0.08761 0.12415 0.14720 0.15764 0.15977 0.16000 0.16001 0.16002 0.16011 0.16069 0.16088 0.17403 0.19317 0.21469 0.21808 0.22307 0.23201 0.24932 0.25150 0.25511 0.27312 0.29731 0.29907 0.30951 0.33910 0.34038 0.34079 0.34135 0.34175 0.34251 0.34274 0.34350 0.34398 0.34779 0.35042 0.35375 0.36077 0.39954 0.50968 0.52448 0.54159 0.57488 0.87822 0.93774 RFO step: Lambda=-1.30593091D-06. 1 2 3 0.00155614 0.00000152 0.00000000 0.00000650 0.00000639 0.00000639 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.86265 2.63117 2.37537 2.65129 1.88121 2.36953 2.90653 2.90083 2.09149 2.91689 2.09131 2.09468 2.08409 2.08909 2.08370 2.08581 2.08754 2.08761 2.81170 2.57168 2.06981 2.80188 2.06895 2.04220 1.90768 1.84317 1.89355 1.85792 2.01988 1.92622 1.91476 2.00836 1.88433 1.87279 1.91239 1.91870 1.86125 1.94042 1.91531 1.92941 1.89113 1.89949 1.88686 1.93343 1.95261 1.92583 1.88801 1.88548 1.87614 2.17134 1.91379 2.19803 2.11291 2.05713 2.11314 2.11208 2.11256 2.05854 2.13704 1.92771 2.21844 -2.66174 1.44571 -0.61384 0.00680 -3.14117 -0.00040 3.14077 -1.11681 1.02498 3.02519 0.97780 3.11958 -1.16339 -3.11810 -0.97631 1.02390 0.97288 3.06473 -1.13883 -1.09409 0.99775 3.07738 2.99594 -1.19540 0.88423 0.98920 -1.11892 3.07637 -1.13749 3.03757 0.94968 3.10561 0.99748 -1.09041 -3.13564 0.00555 -0.00055 3.14064 3.14083 0.00001 -0.00034 -3.14117 -3.13927 0.00188 0.00158 -3.14046 -0.00045 0.00008 0.00029 -0.00015 0.00008 0.00062 0.00011 0.00003 0.00007 0.00004 -0.00001 0.00008 0.00003 0.00001 0.00009 0.00003 0.00003 0.00003 0.00002 0.00010 0.00001 0.00002 0.00000 -0.00010 0.00002 0.00003 -0.00005 0.00001 0.00005 0.00001 -0.00005 -0.00002 0.00001 -0.00003 0.00001 0.00004 0.00000 0.00001 -0.00009 -0.00006 0.00004 0.00000 0.00008 -0.00005 -0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00012 0.00000 0.00012 -0.00004 -0.00002 0.00006 -0.00012 0.00004 0.00008 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00076 0.00001 0.00024 -0.00021 0.00014 0.00060 0.00000 0.00019 0.00026 -0.00002 0.00017 0.00019 0.00012 0.00013 0.00035 0.00011 0.00026 0.00020 0.00023 0.00012 0.00016 0.00021 0.00014 -0.00029 0.00022 -0.00006 0.00017 -0.00013 0.00007 0.00012 -0.00017 -0.00037 0.00043 -0.00077 0.00039 0.00005 0.00031 0.00020 -0.00047 -0.00016 0.00031 -0.00022 0.00037 -0.00039 0.00008 -0.00026 0.00008 0.00025 0.00027 -0.00015 -0.00029 0.00044 -0.00030 -0.00002 0.00032 -0.00044 0.00013 0.00031 0.00021 -0.00032 0.00022 0.00047 0.00032 0.00051 0.00033 0.00075 -0.00023 0.00039 0.00046 0.00104 0.00122 0.00067 0.00126 0.00144 0.00059 0.00118 0.00136 -0.00076 -0.00056 -0.00050 -0.00086 -0.00066 -0.00060 -0.00093 -0.00073 -0.00067 -0.00035 -0.00023 -0.00045 -0.00096 -0.00084 -0.00106 -0.00158 -0.00146 -0.00168 0.00016 -0.00008 0.00059 0.00035 -0.00016 -0.00007 0.00008 0.00017 -0.00040 0.00027 -0.00048 0.00018 -0.00080 0.00024 0.00011 -0.00028 0.00004 0.00025 0.00046 0.00002 -0.00001 0.00020 -0.00026 0.00010 -0.00004 -0.00012 -0.00004 -0.00003 -0.00018 -0.00011 -0.00015 0.00010 -0.00014 -0.00011 -0.00015 0.00014 0.00009 0.00075 -0.00026 0.00032 0.00002 0.00004 -0.00078 0.00009 -0.00028 0.00023 -0.00014 0.00023 -0.00014 -0.00012 -0.00005 -0.00032 0.00016 -0.00001 0.00037 -0.00003 -0.00021 0.00025 0.00001 0.00001 -0.00002 -0.00034 0.00024 0.00010 0.00001 -0.00019 0.00018 -0.00023 0.00009 0.00014 -0.00022 0.00042 -0.00019 0.00072 0.00040 0.00128 -0.00062 -0.00051 -0.00008 -0.00001 0.00127 0.00093 0.00074 0.00149 0.00115 0.00096 0.00048 0.00014 -0.00006 -0.00071 -0.00062 -0.00040 -0.00149 -0.00140 -0.00118 -0.00090 -0.00081 -0.00059 -0.00201 -0.00186 -0.00186 -0.00159 -0.00144 -0.00144 -0.00147 -0.00132 -0.00132 0.00014 0.00058 0.00025 0.00069 0.00042 0.00023 -0.00003 -0.00022 -0.00011 -0.00003 0.00008 0.00016 -0.00156 0.00025 0.00035 -0.00049 0.00018 0.00085 0.00046 0.00021 0.00024 0.00018 -0.00009 0.00029 0.00008 0.00000 0.00031 0.00009 0.00008 0.00009 0.00008 0.00022 0.00002 0.00009 -0.00001 -0.00015 0.00030 0.00069 -0.00009 0.00019 0.00010 0.00016 -0.00096 -0.00028 0.00015 -0.00054 0.00025 0.00028 0.00016 0.00008 -0.00053 -0.00049 0.00046 -0.00023 0.00074 -0.00042 -0.00013 -0.00001 0.00009 0.00027 0.00025 -0.00049 -0.00005 0.00054 -0.00029 -0.00021 0.00050 -0.00067 0.00022 0.00045 -0.00005 0.00006 -0.00001 0.00119 0.00071 0.00178 -0.00029 0.00025 -0.00031 0.00039 0.00173 0.00197 0.00196 0.00216 0.00241 0.00240 0.00107 0.00131 0.00130 -0.00147 -0.00118 -0.00090 -0.00235 -0.00206 -0.00178 -0.00182 -0.00154 -0.00126 -0.00236 -0.00209 -0.00231 -0.00255 -0.00228 -0.00250 -0.00305 -0.00278 -0.00300 0.00030 0.00050 0.00084 0.00104 0.00026 0.00016 0.00005 -0.00005 -0.00050 0.00024 -0.00040 0.00033 2.86108 2.63142 2.37572 2.65080 1.88138 2.37038 2.90699 2.90104 2.09173 2.91707 2.09122 2.09498 2.08417 2.08909 2.08401 2.08589 2.08762 2.08770 2.81178 2.57190 2.06983 2.80197 2.06894 2.04205 1.90798 1.84386 1.89346 1.85811 2.01998 1.92638 1.91380 2.00808 1.88448 1.87226 1.91264 1.91897 1.86141 1.94051 1.91478 1.92892 1.89160 1.89925 1.88760 1.93301 1.95248 1.92582 1.88809 1.88574 1.87639 2.17086 1.91374 2.19857 2.11263 2.05692 2.11364 2.11141 2.11278 2.05899 2.13699 1.92777 2.21842 -2.66055 1.44642 -0.61205 0.00651 -3.14093 -0.00071 3.14116 -1.11508 1.02695 3.02716 0.97996 3.12199 -1.16099 -3.11703 -0.97500 1.02521 0.97141 3.06355 -1.13973 -1.09644 0.99569 3.07560 2.99412 -1.19694 0.88297 0.98684 -1.12102 3.07406 -1.14004 3.03529 0.94718 3.10256 0.99470 -1.09341 -3.13534 0.00605 0.00029 -3.14151 3.14109 0.00017 -0.00029 -3.14121 -3.13977 0.00211 0.00118 -3.14012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000620 0.000090 0.005046 0.001556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.278550e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 5 9 9 12 24 12 6 7 13 8 14 15 16 17 18 19 20 21 10 11 22 12 23 1.5148 1.3924 1.257 1.403 0.9955 1.2539 1.5381 1.5351 1.1068 1.5436 1.1067 1.1085 1.1029 1.1055 1.1026 1.1038 1.1047 1.1047 1.4879 1.3609 1.0953 1.4827 1.0948 -DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0001|-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 = 0.0001|-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 5 12 1 1 1 6 6 7 5 5 5 8 8 14 5 5 5 16 16 17 6 6 6 19 19 20 1 1 2 9 9 11 10 10 12 3 3 4 1 3 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 10 10 10 11 11 11 12 12 12 9 24 6 7 13 7 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 10 10 11 22 22 12 23 23 4 11 11 117.0092 109.3018 105.6061 108.4926 106.4512 115.7304 110.3642 109.7078 115.0703 107.9642 107.3032 109.5721 109.9333 106.6419 111.178 109.739 110.547 108.3539 108.8326 108.1089 110.7776 111.8762 110.3418 108.1749 108.0299 107.4952 124.4089 109.6522 125.9378 121.0611 117.8646 121.0743 121.0135 121.0406 117.9459 122.4432 110.4497 127.1071 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 9 9 9 5 5 24 24 1 1 1 7 7 7 13 13 13 1 1 1 6 6 6 13 13 13 5 5 5 14 14 14 15 15 15 1 1 2 2 9 9 22 22 10 10 23 1 1 1 1 1 3 3 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 9 9 9 9 10 10 10 10 11 11 11 5 5 5 9 9 12 12 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 10 10 10 10 11 11 11 11 12 12 12 6 7 13 2 10 4 11 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 22 11 22 12 23 12 23 3 4 3 -152.5062 82.8331 -35.1702 0.3894 -179.9759 -0.0228 179.953 -63.9884 58.7268 173.3308 56.0235 178.7388 -66.6573 -178.6539 -55.9387 58.6653 55.7422 175.5961 -65.25 -62.687 57.167 176.3208 171.6548 -68.4913 50.6626 56.6771 -64.1097 176.2629 -65.1732 174.04 54.4126 177.9382 57.1514 -62.476 -179.659 0.3178 -0.0313 -180.0544 179.9565 0.0004 -0.0196 -179.9756 -179.8667 0.1076 0.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:8,7,6,11,10,5,12,9,3,4,2,1/CRV:4.3,5.3,7.3,8.3,10.1,11.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s2;s9;s10;s3s4s11;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310515 0.000000 5.894667 5.003352 0.000000 5.020296 5.099301 2.275073 0.000000 1.424859 2.727696 7.132879 6.425972 0.000000 2.408576 4.232699 8.299152 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0.39062 -0.10909 0.15459 -0.08042 0.00193 0.04784 -0.01595 -0.06554 0.01911 0.00584 0.00737 0.00021 -0.48403 0.14260 -0.50356 -0.03636 -0.00805 0.00506 -0.00099 0.00344 0.00043 0.00078 0.00012 -0.00696 -0.02725 0.00555 0.01427 0.00002 0.00037 0.00007 -0.00006 -0.00006 -0.00112 0.00059 0.00024 0.00055 0.00121 0.00008 0.00014 0.00005 0.00665 -0.00096 0.00150 0.00961 -0.01067 -0.01114 0.02434 0.04169 0.04901 -0.05178 -0.06600 0.00796 0.00816 0.03774 -0.01850 0.03067 0.00919 0.01905 0.02952 0.00896 -0.04158 -0.04858 -0.01509 -0.06827 0.02920 0.00794 0.01513 -0.00241 0.00103 -0.00272 0.00084 0.00129 -0.03086 -0.00468 -0.00065 0.00005 1.38537 -0.01996 -0.18823 -0.00445 -0.08826 0.04046 -0.04345 0.03213 -0.38600 -0.13444 0.07029 -0.65909 -0.34584 0.15131 0.05636 0.54156 0.29054 -0.03791 0.02312 -0.07220 -0.04055 0.02328 0.04011 -0.12819 -0.46955 -0.15667 -0.17001 0.20203 -0.12456 0.17172 -0.20519 0.16663 0.00323 -0.12783 -0.15615 0.70393 0.28888 -0.06553 -0.21562 -0.05871 -0.03679 0.22051 -0.17314 0.22265 0.12036 0.11465 0.03668 -0.11560 0.22295 -0.30529 -0.01148 -0.04582 0.17034 0.79962 -0.54666 0.21542 0.77190 -0.15225 0.53587 0.81298 -0.52444 -1.08806 -0.28548 1.00940 -0.08607 -0.17506 -0.27911 -0.27483 0.43350 -0.15215 0.28936 -0.13340 -0.01433 0.13628 -0.04850 -0.03044 -0.23677 0.41876 0.16622 0.25253 0.20399 -0.05744 0.38718 -0.09397 -0.01143 -0.04893 -0.00663 -0.04839 0.01074 -0.00404 0.00279 0.05260 -0.00384 -0.00022 -0.00035 -0.00946 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13230 0.85930 0.94729 0.88995 1.00925 1.20193 1.24753 0.13823 0.36464 0.45562 1.13247 0.85920 0.97452 0.83961 1.31373 1.06779 1.02246 0.44151 0.19924 0.37007 1.13228 0.85944 0.95228 0.86804 1.00557 1.21254 1.26130 0.18964 0.41264 0.50564 1.13248 0.85922 0.97523 0.83607 1.31178 1.06978 1.01846 0.45373 0.19736 0.36709 1.17437 0.81408 0.74878 0.51200 0.73373 0.89650 0.94588 -0.00968 0.04635 0.11212 1.17425 0.81421 0.72648 0.61597 0.89652 0.88206 0.90340 0.15242 0.11219 0.14052 1.17417 0.81433 0.72413 0.69446 0.93374 0.93445 0.87514 0.24235 0.24217 0.13958 1.17419 0.81438 0.72485 0.67709 0.93379 0.90453 0.89187 0.24032 0.18830 0.16108 1.17450 0.81401 0.80725 0.18001 0.87764 0.87138 0.75444 0.02491 0.06059 0.14793 1.17441 0.81394 0.76473 0.54653 0.91698 0.96705 0.72757 0.03760 0.15324 0.20577 1.17440 0.81404 0.76572 0.50651 0.91027 0.96904 0.73853 0.01758 0.13158 0.21744 1.17453 0.81402 0.80979 0.17520 0.87886 0.86750 0.74570 0.11800 0.08343 0.16221 0.52058 0.23836 0.51748 0.26298 0.51651 0.27453 0.51169 0.25667 0.51398 0.26144 0.51069 0.20909 0.51301 0.24952 0.51691 0.25268 0.51525 0.26606 0.50984 0.19525 0.50968 0.20606 0.47651 0.13615 0.9340 -0.0546 0.0374 0.9364 -52.3749 -81.0941 -70.3337 -2.6938 -1.8591 0.0822 15.5593 -13.1599 -2.3995 -2.6938 -1.8591 0.0822 -105.2774 1.4376 -7.5236 8.7508 11.8841 0.0700 -11.5965 1.8124 -2.3844 1.9406 -2798.0378 -577.7089 -175.6204 38.8565 -71.7382 -12.1689 3.6206 -20.0659 -2.0265 -770.8746 -625.6537 -121.9000 -2.2121 -8.0137 13.8280 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:8,7,6,11,10,5,12,9,3,4,2,1/CRV:4.3,5.3,7.3,8.3,10.1,11.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s2;s9;s10;s3s4s11;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344507 0.000000 5.985098 5.114828 0.000000 5.114018 5.236202 2.329851 0.000000 1.514847 2.808081 7.314731 6.613125 0.000000 2.431877 4.204957 8.344085 7.329802 1.538069 0.000000 2.475132 3.303905 7.821964 7.223016 1.535052 2.602317 0.000000 3.008726 5.179830 8.758578 7.404629 2.600031 1.543554 3.142822 0.000000 1.392355 1.256991 4.845910 4.431414 2.479745 3.681284 3.185244 4.399373 0.000000 2.354976 2.447279 3.647672 2.945057 3.771887 4.727694 4.441647 5.141938 1.487888 0.000000 3.633459 2.931509 2.370735 2.452330 4.944216 6.005154 5.513824 6.496145 2.480971 1.360874 0.000000 4.824640 4.412903 1.403002 1.253902 6.243000 7.162800 6.814271 7.465516 3.852922 2.475806 1.482692 0.000000 2.114074 2.449991 7.304077 6.900791 1.106769 2.185254 2.174206 3.546017 2.562684 3.987697 4.979091 6.369770 0.000000 2.621498 4.316224 8.134782 7.093127 2.154143 1.106671 3.523131 2.179851 3.738591 4.636010 5.871010 6.959276 2.467666 0.000000 3.390102 4.817197 9.285464 8.388801 2.146742 1.108459 2.880032 2.185833 4.523139 5.702423 6.930633 8.156298 2.475893 1.776522 0.000000 2.699137 3.960248 7.935195 7.096365 2.189947 2.904481 1.102852 2.865609 3.562143 4.552867 5.687341 6.843979 3.095863 3.879262 3.330941 0.000000 3.440112 4.129130 8.864136 8.314460 2.173656 2.841773 1.105497 3.441979 4.175744 5.499408 6.553222 7.886014 2.565006 3.839771 2.680182 1.790592 0.000000 2.767693 2.789340 7.316043 7.010466 2.181822 3.542335 1.102646 4.170761 2.975271 4.238527 5.103003 6.450426 2.460923 4.328071 3.840248 1.793658 1.787659 0.000000 2.665386 4.992240 7.989196 6.473577 2.849200 2.193081 3.439484 1.103762 4.010249 4.465202 5.822631 6.649799 3.854398 2.562319 3.106478 2.998163 4.023768 4.317357 0.000000 3.513269 5.528000 9.253760 7.955374 2.922401 2.207610 2.892246 1.104678 4.845968 5.657441 6.985858 7.985669 3.922813 3.110343 2.533983 2.385081 3.025691 3.947528 1.788645 0.000000 3.958903 6.135654 9.579260 8.106818 3.542123 2.188258 4.174051 1.104716 5.342129 6.008017 7.363301 8.259543 4.360841 2.487028 2.544880 3.923077 4.323276 5.227248 1.787035 1.781699 0.000000 2.491798 3.382085 4.070072 2.679516 4.006597 4.669693 4.720565 4.788621 2.221905 1.095298 2.142512 2.710637 4.444682 4.540050 5.733426 4.622298 5.786909 4.725852 3.942594 5.357003 5.565398 0.000000 4.058395 2.660676 2.510123 3.383006 5.152662 6.366683 5.637202 7.045249 2.714044 2.141781 1.094844 2.217781 4.986842 6.267104 7.183719 5.969923 6.605312 5.060161 6.498083 7.485893 7.953989 3.118328 0.000000 6.773161 6.070333 0.995492 2.407655 8.157334 9.115094 8.673800 9.432833 5.714853 4.418201 3.238231 1.970469 8.201178 8.875621 10.092389 8.715451 9.735111 8.203992 8.598731 9.942640 10.212954 4.660605 3.496626 0.000000 2.0989059 0.3313807 0.3002361 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= 142 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4173 LenP2D= 14118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.86D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.836545974080 -611.943263287580 -0.106717313500 -612.006897608789 -0.063634321209 -611.536321467448 0.470576141340 -612.141582928906 -0.605261461458 -612.178316526384 -0.036733597478 -612.179461878312 -0.001145351927 -612.179499062360 -0.000037184049 -612.179515335987 -0.000016273626 -612.179518774436 -0.000003438449 -612.179542177150 -0.000023402715 -612.179542263826 -0.000000086675 -612.179542291331 -0.000000027505 -612.179542430211 -0.000000138879 -612.179542442764 -0.000000012553 -612.179542443234 -0.000000000470 -612.179542443279 -0.000000000045 -612.179542443290 -0.000000000011 -612.179542443296 -0.000000000006 -612.179542443 19 6.102506745155e+02 -2.816800754226e+03 9.025974067558e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 498073600 MDV= 443489047 LenX= 443489047 LenY= 443467870 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.67471607e-01 -2.14811915e-02 1.47334585e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009297453 -0.024019814 -0.006731114 0.002685253 0.049149337 -0.002399870 -0.015805711 0.029756272 0.002852654 -0.010958695 -0.054228781 -0.001637810 0.041176727 0.014162858 0.003253933 -0.009881077 -0.008032947 -0.001188396 0.008994756 0.018037067 0.006944729 0.004995894 -0.006430225 0.003236637 -0.026920928 -0.041016392 -0.000623569 0.007118966 -0.004390697 -0.000224663 -0.021591446 0.017847662 0.002765939 0.033261109 0.015063759 -0.002368843 -0.002772964 0.006304103 -0.005104532 -0.000701358 -0.001795411 -0.007595192 0.003318581 0.006304823 -0.002040850 -0.000185616 -0.004837697 0.003507294 0.007031334 -0.003210364 0.001368446 -0.004560134 0.002514370 -0.001069224 -0.005614732 -0.001810035 0.000829503 0.001157468 0.002673252 0.005989101 0.004352477 -0.005669065 0.000191022 0.000443029 -0.006753583 -0.000444067 0.002780415 0.007176495 0.000032329 -0.009025895 -0.006794985 0.000456545 0.054228781 0.014545885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -612.198183911638 -612.198667573424 -0.000483661786 -612.198658380467 0.000009192957 -612.198670823318 -0.000012442851 -612.198704722462 -0.000033899144 -612.198704260761 0.000000461701 -612.198704928292 -0.000000667531 -612.198704994542 -0.000000066249 -612.198705031870 -0.000000037328 -612.198705036208 -0.000000004338 -612.198705036516 -0.000000000308 -612.198705036547 -0.000000000031 -612.198705036566 -0.000000000018 -612.198705037 13 6.093544543495e+02 -2.781369544993e+03 8.855018113220e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 498073600 MDV= 443489047 LenX= 443489047 LenY= 443467870 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.822192 -18.813035 -18.777541 -18.768645 -10.051358 -10.039847 -9.968122 -9.948028 -9.947104 -9.906601 -9.895493 -9.887121 -1.026554 -1.012880 -0.946849 -0.936949 -0.758446 -0.734632 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1.280287 1.329417 1.341175 1.548685 1.655486 1.699324 1.767734 22.262040 22.416829 22.471418 22.525163 22.590133 22.619590 22.648668 22.683478 41.440679 41.510872 41.519704 41.547087 29.116136 29.115410 29.117270 29.117176 15.957922 15.957213 15.960389 15.953551 15.954971 15.957829 15.956087 15.957608 2.511755 2.481010 2.850925 2.800797 1.640314 1.517658 1.471161 1.672069 1.551668 1.685969 1.757261 1.230954 1.562839 1.595860 2.176110 1.337423 1.727324 1.679607 1.657633 1.283724 1.471708 1.554031 1.224598 2.145083 1.085467 1.595451 1.395702 1.165606 1.687099 2.251746 1.633478 2.284282 2.415045 2.454310 1.907713 2.358754 1.983562 1.631816 2.315949 1.255599 1.017398 1.547499 1.427144 1.108344 1.444722 1.695312 1.427042 1.391899 1.424750 1.876039 1.190415 1.286208 1.662692 0.878704 1.454669 1.301265 1.703373 1.098655 1.321497 1.431314 1.612745 1.237613 1.391398 1.801051 1.508934 1.856339 1.821534 1.823578 1.576359 1.642520 1.969206 2.136148 2.190121 2.091204 1.408398 2.540165 2.048420 1.945703 2.231069 2.402723 2.395872 2.038805 3.114917 2.118690 2.520053 2.041136 2.670574 2.677710 2.649602 2.631713 2.811345 2.647180 2.825495 2.640249 2.799909 2.691481 2.869918 2.928417 2.915217 2.939171 2.815698 2.914114 2.978857 2.932948 2.649057 2.619781 2.595767 2.764236 2.644369 2.693204 2.800255 2.676057 2.819648 2.774455 2.733312 2.872965 4.852685 5.102940 5.136768 5.345244 57.410079 57.405096 57.416480 57.383744 57.403383 57.381421 57.379393 57.394689 105.854910 105.849004 105.842695 105.840247 6.093544543495D+02 PT995.400S 2017-09-24T15:29:55.000+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 23 24 O O O O C C C C C C C C H H H H H H H H H H H H -0.246027 -0.220602 -0.399364 -0.221194 0.025851 -0.418018 -0.774513 -0.710402 0.287337 -0.307826 -0.245101 0.170778 0.241060 0.219540 0.208958 0.231639 0.224587 0.280217 0.237469 0.230404 0.218691 0.294912 0.284263 0.387339 0.00000 -10.03985 -9.96812 -9.94803 -9.94710 -9.90660 -9.89549 -9.88712 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22.26204 22.41683 22.47142 22.52516 22.59013 22.61959 22.64867 22.68348 41.44068 41.51087 41.51970 41.54709 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 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 -18.82219 -18.81303 -18.77754 -18.76864 -10.05136 -10.03985 -9.96812 -9.94803 -9.94710 -9.90660 -9.89549 -9.88712 -1.02655 -1.01288 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0.56753 0.14772 -0.07530 0.06015 0.01387 0.02109 -0.01103 0.00560 -0.03184 -0.23453 -0.27653 -0.27936 0.31239 0.13195 -0.17494 0.11259 0.09811 -0.21019 0.15928 -0.19716 0.41757 0.49056 0.26880 0.16622 0.10599 0.42257 -0.15769 0.06605 0.10280 0.19844 -0.02381 -0.17353 -0.09738 0.17962 -0.30226 0.03556 -0.00963 -0.06008 0.79019 -0.62110 -0.03355 0.57042 -0.07775 -0.75690 -0.58145 0.48923 0.89495 0.47978 0.93858 0.71106 0.23569 -0.22508 0.00788 0.37864 -0.37406 0.02416 -0.08611 0.05426 -0.03070 0.05771 0.04235 -0.04664 0.47743 0.23981 0.25121 0.20633 -0.04681 0.34464 -0.11915 -0.01676 0.05038 -0.00448 -0.04257 0.00623 -0.00063 0.00212 0.05026 -0.00730 -0.00213 0.00202 -0.00915 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13243 0.85923 0.95095 0.91745 0.98339 1.19008 1.23200 0.17288 0.38783 0.46060 1.13254 0.85915 0.97715 0.85468 1.30809 1.04326 1.02126 0.45630 0.22826 0.36620 1.13238 0.85935 0.95620 0.89219 0.99080 1.19424 1.25391 0.20793 0.42369 0.50809 1.13255 0.85914 0.97918 0.85149 1.30453 1.04499 1.02029 0.46017 0.22380 0.35953 1.17453 0.81402 0.75050 0.56322 0.68882 0.89339 0.93425 0.00793 0.04587 0.09412 1.17429 0.81425 0.72553 0.62915 0.89772 0.86771 0.89690 0.13845 0.08243 0.15186 1.17422 0.81434 0.72552 0.69494 0.92473 0.91828 0.87985 0.21979 0.21873 0.14835 1.17424 0.81441 0.72408 0.68659 0.92890 0.89095 0.88891 0.23846 0.18217 0.16927 1.17461 0.81403 0.80777 0.21310 0.86115 0.84611 0.74906 0.04416 0.06416 0.15671 1.17446 0.81398 0.76587 0.54836 0.90906 0.93976 0.73956 0.02570 0.14576 0.20679 1.17443 0.81408 0.76580 0.51808 0.90345 0.94061 0.75343 0.00996 0.13497 0.21043 1.17466 0.81402 0.81048 0.22207 0.85634 0.84361 0.74006 0.11257 0.08083 0.16436 0.51356 0.24253 0.51229 0.26947 0.51137 0.28952 0.50907 0.25565 0.50756 0.27591 0.50862 0.23939 0.50893 0.25254 0.51206 0.27156 0.51084 0.27195 0.50490 0.20929 0.50379 0.20816 0.47257 0.14423 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.286839 -0.246889 -0.418783 -0.235676 0.033365 -0.378288 -0.718753 -0.697974 0.269147 -0.269302 -0.225237 0.181000 0.243903 0.218245 0.199109 0.235274 0.216529 0.251985 0.238527 0.216384 0.217207 0.285808 0.288051 0.383209 0.00000 5.91949409e-01 -8.15548304e-02 4.44807464e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5046 -0.2073 0.1131 1.5230 -52.8403 -80.4915 -71.6843 -1.8355 0.4019 3.5788 15.4984 -12.1528 -3.3456 -1.8355 0.4019 3.5788 -85.4727 -1.0125 -7.7357 10.4681 9.0184 -6.5222 -6.3679 0.0957 -1.4393 -4.2184 -3001.9328 -601.0969 -202.2170 67.0385 -63.0395 -17.9778 38.9666 -46.2726 24.2145 -794.4799 -669.9686 -133.0512 37.2154 -6.3148 5.7499 0 -612.198705 6.765E-9 1.537E-4 11.5226901,-9.0353009,-2.4873892,-1.3646211,0.2988297,2.6607637 C01 [X(C8H12O4)] 0.5919494 -0.0815548 0.0444807 @ 0.000476749 0.000160117 0.000031929 0.000113903 0.000277095 -0.000062161 0.000180906 -0.000047580 0.000035095 -0.000053282 -0.000579312 0.000210330 -0.000420248 -0.000266853 0.000041369 -0.000011110 -0.000158906 -0.000094175 0.000097873 0.000070791 0.000058152 0.000021859 -0.000052286 0.000056526 -0.000192960 -0.000188440 -0.000007942 0.000022412 -0.000172136 0.000064681 -0.000092527 0.000208707 -0.000046135 -0.000032387 0.000587690 -0.000251647 -0.000018644 0.000096451 -0.000004072 0.000019534 0.000015325 -0.000002389 0.000049920 0.000085089 -0.000000122 -0.000039639 -0.000011460 0.000023438 0.000022394 -0.000052879 -0.000055573 -0.000109089 0.000031009 -0.000003957 -0.000044999 0.000026710 0.000000387 0.000015978 0.000022490 0.000015802 0.000007389 -0.000022091 -0.000028548 0.000038215 -0.000007395 0.000009478 0.000016842 0.000006468 -0.000002789 -0.000069092 -0.000028605 0.000012323 160.08319999999998 AuxInfo=1/0/N:8,7,6,11,10,5,12,9,3,4,2,1/CRV:4.3,5.3,7.3,8.3,10.1,11.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s2;s9;s10;s3s4s11;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000171673 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:8,7,6,11,10,5,12,9,3,4,2,1/CRV:4.3,5.3,7.3,8.3,10.1,11.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s2;s9;s10;s3s4s11;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18859.inp" -scrdir="/scratch/" chk=000171673-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 000171673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 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 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 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 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| 0.000631 0.000166 0.063992 0.019370 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.042038e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.3145682124 144 336 144 46 46 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 24 24 24 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 0 160.08319999999998 AuxInfo=1/0/N:8,7,6,11,10,5,12,9,3,4,2,1/CRV:4.3,5.3,7.3,8.3,10.1,11.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s2;s9;s10;s3s4s11;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344508 0.000000 5.985098 5.114828 0.000000 5.114017 5.236202 2.329851 0.000000 1.514846 2.808081 7.314731 6.613125 0.000000 2.431877 4.204958 8.344085 7.329801 1.538069 0.000000 2.475131 3.303906 7.821964 7.223016 1.535053 2.602316 0.000000 3.008726 5.179830 8.758578 7.404628 2.600032 1.543553 3.142823 0.000000 1.392356 1.256992 4.845910 4.431414 2.479745 3.681284 3.185244 4.399373 0.000000 2.354977 2.447280 3.647671 2.945057 3.771887 4.727695 4.441648 5.141939 1.487889 0.000000 3.633460 2.931509 2.370735 2.452330 4.944216 6.005154 5.513824 6.496145 2.480972 1.360874 0.000000 4.824640 4.412903 1.403001 1.253902 6.242999 7.162799 6.814270 7.465516 3.852922 2.475805 1.482692 0.000000 2.114074 2.449990 7.304076 6.900790 1.106769 2.185255 2.174206 3.546017 2.562683 3.987697 4.979091 6.369770 0.000000 2.621498 4.316225 8.134782 7.093127 2.154143 1.106671 3.523131 2.179851 3.738592 4.636011 5.871011 6.959276 2.467667 0.000000 3.390102 4.817197 9.285463 8.388801 2.146742 1.108459 2.880032 2.185832 4.523139 5.702423 6.930633 8.156297 2.475893 1.776522 0.000000 2.699137 3.960248 7.935195 7.096365 2.189948 2.904481 1.102852 2.865610 3.562142 4.552867 5.687341 6.843979 3.095863 3.879262 3.330941 0.000000 3.440111 4.129130 8.864135 8.314460 2.173657 2.841772 1.105497 3.441979 4.175744 5.499408 6.553222 7.886013 2.565007 3.839771 2.680182 1.790591 0.000000 2.767693 2.789340 7.316043 7.010466 2.181822 3.542335 1.102646 4.170762 2.975271 4.238527 5.103003 6.450426 2.460923 4.328071 3.840248 1.793657 1.787659 0.000000 2.665386 4.992240 7.989195 6.473576 2.849200 2.193081 3.439484 1.103762 4.010248 4.465202 5.822631 6.649799 3.854398 2.562319 3.106478 2.998164 4.023768 4.317357 0.000000 3.513269 5.528001 9.253760 7.955374 2.922401 2.207610 2.892246 1.104679 4.845968 5.657442 6.985858 7.985670 3.922813 3.110344 2.533983 2.385081 3.025690 3.947528 1.788646 0.000000 3.958902 6.135654 9.579259 8.106817 3.542122 2.188257 4.174050 1.104715 5.342129 6.008017 7.363301 8.259542 4.360840 2.487027 2.544880 3.923076 4.323275 5.227248 1.787035 1.781699 0.000000 2.491798 3.382085 4.070072 2.679516 4.006597 4.669693 4.720565 4.788621 2.221905 1.095298 2.142513 2.710637 4.444682 4.540050 5.733425 4.622299 5.786908 4.725852 3.942594 5.357004 5.565397 0.000000 4.058395 2.660675 2.510124 3.383006 5.152661 6.366683 5.637202 7.045249 2.714044 2.141781 1.094843 2.217781 4.986841 6.267104 7.183718 5.969923 6.605311 5.060160 6.498082 7.485893 7.953989 3.118328 0.000000 6.773161 6.070333 0.995492 2.407655 8.157333 9.115094 8.673800 9.432833 5.714853 4.418200 3.238231 1.970469 8.201178 8.875621 10.092389 8.715451 9.735110 8.203992 8.598730 9.942640 10.212954 4.660605 3.496626 0.000000 C8H12O4 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 0 160.08319999999998 AuxInfo=1/0/N:8,7,6,11,10,5,12,9,3,4,2,1/CRV:4.3,5.3,7.3,8.3,10.1,11.1/rA:24OO1OO1CCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s1s2;s9;s10;s3s4s11;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0989055 0.3313807 0.3002362 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= 4656 NPrTT= 23724 LenC2= 4173 LenP2D= 14118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.86D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -611.862901172778 -611.959735030076 -0.096833857298 -611.983441211494 -0.023706181418 -611.583882003712 0.399559207782 -612.173454356353 -0.589572352641 -612.196546297136 -0.023091940782 -612.198415489513 -0.001869192377 -612.198636260799 -0.000220771286 -612.198664607474 -0.000028346675 -612.198667844032 -0.000003236558 -612.198674954108 -0.000007110076 -612.198674837634 0.000000116474 -612.198675067190 -0.000000229556 -612.198675100244 -0.000000033053 -612.198675104443 -0.000000004199 -612.198675104896 -0.000000000454 -612.198675104955 -0.000000000058 -612.198675104969 -0.000000000014 -612.198675105 18 6.093545736318e+02 -2.781369612725e+03 8.855017957757e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 402653184 MDV= 348068391 LenX= 348068391 LenY= 348047214 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033408. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.01D-15 1.33D-09 XBig12= 2.73D+02 1.21D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 1.64D+02 2.37D+00. 72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 5.04D-01 8.04D-02. 72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 2.67D-04 2.10D-03. 43 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 2.20D-08 2.08D-05. 6 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 2.99D-12 1.72D-07. 1 vectors produced by pass 6 Test12= 6.01D-15 1.33D-09 XBig12= 5.21D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.24D-15 Solved reduced A of dimension 338 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.163 -1.418 96.466 0.111 3.265 64.689 248.274 -12.903 200.418 0.059 16.183 98.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT673S 2017-09-24T15:32:56.000+02:00 -18.82220 -18.81304 -18.77754 -18.76865 -10.05136 -10.03985 -9.96811 -9.94803 -9.94710 -9.90659 -9.89549 -9.88711 -1.02656 -1.01288 -0.94685 -0.93695 -0.75845 -0.73462 -0.66723 -0.64915 -0.60090 -0.56919 -0.52014 -0.49063 -0.48835 -0.44038 -0.42878 -0.42217 -0.41671 -0.40925 -0.40410 -0.38440 -0.37492 -0.36315 -0.35727 -0.34648 -0.34535 -0.32757 -0.30816 -0.29947 -0.29269 -0.28875 -0.27004 -0.26272 -0.24725 -0.23837 -0.13145 -0.03202 0.02829 0.03111 0.05100 0.08290 0.08743 0.11037 0.11577 0.12003 0.12838 0.14080 0.14341 0.14738 0.15882 0.16739 0.17425 0.18128 0.18604 0.19257 0.20921 0.21110 0.22112 0.24318 0.24900 0.25775 0.27222 0.28279 0.29030 0.29535 0.30160 0.31581 0.32998 0.33814 0.35301 0.35807 0.37311 0.38512 0.38926 0.40070 0.41157 0.43157 0.44465 0.45324 0.46152 0.48259 0.49416 0.50828 0.55492 0.57671 0.58262 0.61928 0.63097 0.71809 0.72146 0.73437 0.74489 0.76283 0.78639 0.81451 0.82249 0.83540 0.85073 0.87937 0.89636 0.92569 0.95431 0.96429 0.99398 1.01139 1.04310 1.06031 1.07953 1.10965 1.12506 1.13064 1.16911 1.21687 1.26545 1.28029 1.32944 1.34118 1.54867 1.65549 1.69933 1.76773 22.26204 22.41683 22.47142 22.52516 22.59014 22.61960 22.64868 22.68347 41.44067 41.51087 41.51970 41.54708 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 O O O O C C C C C C C C H H H H H H H H H H H H -0.286913 -0.246913 -0.418790 -0.235657 0.033581 -0.378100 -0.718900 -0.698060 0.269216 -0.269308 -0.225249 0.180987 0.243882 0.218217 0.199026 0.235270 0.216538 0.251991 0.238529 0.216377 0.217203 0.285801 0.288054 0.383218 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.286913 -0.246913 -0.035573 -0.235657 0.277463 0.039143 -0.015101 -0.025951 0.269216 0.016493 0.062804 0.180987 0.00000 -5.93248656e-01 8.18069959e-02 2.04784659e-02 1.61163107e+02 -1.41763235e+00 9.64655058e+01 1.10544408e-01 3.26529006e+00 6.46885831e+01 -17.0657 -2.4505 -0.0007 -0.0003 0.0007 4.3280 31.1210 46.6980 60.3404 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 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 31.0813 46.6925 60.3370 75.8799 101.8048 155.1187 168.1132 194.2142 202.7547 229.4818 260.0341 266.2194 281.5696 372.8979 412.7725 499.1863 552.9859 571.4619 578.5456 649.1391 700.7555 728.4273 751.9131 798.8266 839.9390 913.1003 918.9615 956.8406 965.6149 991.4087 1010.4351 1010.8771 1058.2206 1104.6385 1127.2383 1149.4405 1164.5563 1223.1395 1270.3918 1283.1120 1320.2721 1327.4590 1340.3013 1356.0951 1385.5133 1392.4053 1456.2289 1464.7467 1478.0981 1486.5988 1493.5766 1607.8076 1640.0439 1663.1274 2985.9558 2990.5319 2995.8412 3024.3587 3041.1521 3081.4526 3091.2984 3094.9865 3107.7573 3161.3667 3168.1681 3522.2852 5.5088 4.3428 4.3729 5.3402 2.9274 4.1170 2.4785 2.5677 1.3389 2.1076 2.1026 2.1913 5.1077 2.7836 3.4251 3.6508 3.0089 1.8621 4.5584 1.8560 6.0239 8.8236 1.7440 1.9623 2.5842 6.0058 2.1530 3.0114 2.2021 1.5652 1.3407 1.0939 2.2268 1.9023 2.5107 1.9010 1.9896 1.4244 1.1428 1.5537 1.7638 2.2302 1.4274 1.3597 1.2492 1.2149 1.0722 1.0536 1.0468 1.0493 1.0519 10.9238 8.6835 6.6599 1.0582 1.0384 1.0372 1.0857 1.0998 1.0994 1.0980 1.1004 1.1009 1.0963 1.0897 1.0641 0.0031 0.0056 0.0094 0.0181 0.0179 0.0584 0.0413 0.0571 0.0324 0.0654 0.0838 0.0915 0.2386 0.2281 0.3438 0.5360 0.5421 0.3583 0.8989 0.4608 1.7429 2.7585 0.5810 0.7378 1.0742 2.9502 1.0713 1.6244 1.2098 0.9064 0.8065 0.6586 1.4692 1.3677 1.8796 1.4798 1.5898 1.2555 1.0866 1.5071 1.8114 2.3154 1.5108 1.4733 1.4129 1.3878 1.3397 1.3319 1.3474 1.3663 1.3825 16.6376 13.7612 10.8534 5.5590 5.4714 5.4848 5.8512 5.9931 6.1507 6.1819 6.2106 6.2647 6.4553 6.4445 7.7785 0.7034 2.2736 0.5751 0.9866 0.7036 0.3289 2.7767 3.1972 1.5213 3.3964 0.6875 0.1255 6.7081 3.9916 8.8693 20.8065 20.7207 76.0863 29.4339 75.7913 0.4931 39.7390 1.5452 20.3982 12.1147 83.3393 0.7054 11.7187 65.3752 15.2042 20.4834 61.4012 267.5831 77.4088 249.3285 20.6891 6.9483 89.7418 0.5985 176.8816 22.6959 146.5633 22.1524 0.0853 28.5203 20.1185 5.6085 8.3196 22.1051 13.5277 4.4145 165.7899 177.6845 4.3299 29.6249 18.7248 19.8273 18.5845 14.6837 47.8768 22.4915 47.6335 18.0300 0.1420 0.6439 51.4737 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.03 -0.12 -0.01 0.01 0.04 -0.01 -0.07 0.33 0.01 0.04 -0.29 0.00 0.02 -0.07 -0.05 0.06 0.08 0.09 -0.09 -0.09 -0.01 -0.03 0.21 0.00 0.02 -0.06 0.00 0.03 -0.12 -0.01 -0.01 0.06 0.00 0.00 0.00 -0.04 0.08 -0.14 -0.11 0.15 0.09 -0.06 0.07 0.09 0.14 -0.16 -0.03 0.09 -0.09 -0.06 0.11 -0.11 -0.21 0.00 -0.04 0.19 0.05 -0.13 0.21 -0.05 0.01 0.31 0.01 0.06 -0.30 -0.02 -0.04 0.25 -0.01 -0.06 0.29 0.01 0.01 0.03 0.00 -0.03 0.27 0.01 0.03 -0.15 0.01 0.02 -0.07 0.01 0.03 -0.12 0.07 0.11 -0.07 -0.11 -0.12 -0.22 -0.01 -0.01 0.07 0.00 -0.02 0.16 0.01 -0.01 0.12 0.01 -0.01 0.07 0.01 0.01 -0.05 0.05 0.11 -0.20 0.16 0.23 0.02 0.09 0.15 -0.22 -0.15 -0.21 -0.13 -0.12 -0.08 -0.35 -0.15 -0.17 -0.26 -0.04 -0.06 0.23 -0.11 -0.13 -0.02 0.04 0.06 0.11 0.01 -0.01 0.09 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