Gaussian 09 GINC-KIMIK2132 CBGUSER 000069136 EM64L-G09RevD.01 3-Jun-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 144.0838 0 1 AuxInfo=1/0/N:11,10,6,5,7,4,8,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s4;s1;s10;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18245.inp" -scrdir="/scratch/" chk=000069136.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000069136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 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 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 (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 4 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 9 10 8 9 5 8 9 12 6 13 14 7 15 16 8 17 18 11 19 20 21 22 23 1.3635 1.4311 1.2248 1.2237 1.5277 1.5109 1.4911 1.0958 1.5229 1.0978 1.0949 1.5223 1.0939 1.097 1.5072 1.0938 1.0919 1.5139 1.0958 1.0957 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 5 5 5 8 8 9 4 4 4 6 6 13 5 5 5 7 7 15 6 6 6 8 8 17 2 2 4 1 1 3 1 1 1 11 11 19 10 10 10 21 21 22 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 8 9 12 9 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 4 7 7 3 4 4 11 19 20 19 20 20 21 22 23 22 23 23 115.4408 101.5782 111.7247 111.3952 114.7208 107.2706 109.8674 104.439 111.2598 111.9379 110.0947 111.5954 107.5497 104.573 112.3469 109.8426 112.1303 110.0103 107.9205 101.9223 111.3918 111.9195 108.9326 111.3864 110.9396 124.339 123.4813 112.1744 126.4113 109.5325 124.0562 109.0042 109.4738 109.4561 109.7457 109.7494 109.3973 110.9558 110.5894 110.6046 108.8543 108.8556 106.8676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 8 8 8 9 9 9 12 12 12 5 5 9 9 12 12 5 5 8 8 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 17 17 18 18 1 1 1 19 19 19 20 20 20 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 4 11 19 20 6 13 14 6 13 14 6 13 14 2 7 2 7 2 7 1 3 1 3 1 3 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 2 4 2 4 2 4 21 22 23 21 22 23 21 22 23 -0.0034 179.9778 -179.9947 -59.9426 59.9593 31.6627 -87.0793 152.5551 154.4249 35.683 -84.6826 -82.2755 158.9825 38.6169 166.7116 -12.4775 46.0293 -133.1598 -76.3101 104.5008 63.1149 -116.9034 178.0309 -1.9874 -61.0462 118.9355 -40.4745 -162.3258 77.5401 79.0563 -42.795 -162.9291 -161.5945 76.5543 -43.5799 31.1967 -84.8341 150.3205 153.1902 37.1594 -87.686 -86.7033 157.2659 32.4205 169.2734 -11.5294 -72.9174 106.2798 49.7726 -131.0301 -179.9768 -59.0772 59.1117 60.139 -178.9613 -60.7724 -60.1121 60.7876 178.9765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3871 LenP2D= 13520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.34D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00196 0.00581 0.00595 0.01077 0.01707 0.02255 0.02401 0.03723 0.04488 0.04648 0.04780 0.05019 0.05222 0.05403 0.05417 0.05599 0.05711 0.05823 0.06068 0.06525 0.06978 0.07034 0.07320 0.08451 0.09553 0.10865 0.11072 0.13568 0.14077 0.16003 0.16016 0.16141 0.20108 0.21347 0.21818 0.22793 0.24860 0.25767 0.26290 0.27629 0.28148 0.28822 0.30525 0.31081 0.32246 0.32766 0.33895 0.34056 0.34126 0.34161 0.34200 0.34244 0.34258 0.34332 0.34372 0.34429 0.34568 0.35080 0.36527 0.50275 0.93479 0.94831 RFO step: Lambda=-2.78544336D-07. 1 2 3 0.00292357 0.00000549 0.00000000 0.00000556 0.00000442 0.00000442 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 A39 A40 A41 A42 A43 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 2.62657 2.83035 2.35932 2.36943 2.92274 2.96355 2.86986 2.09255 2.93891 2.08933 2.08405 2.91993 2.08411 2.09060 2.89911 2.09653 2.08462 2.88111 2.08749 2.08848 2.08875 2.08526 2.08449 2.02782 1.81814 1.99770 1.95453 1.94619 1.85222 1.88968 1.82601 1.89695 1.96104 1.93057 1.96627 1.88237 1.81470 1.95562 1.92549 1.96842 1.92228 1.87767 1.83516 1.93630 2.01645 1.86962 1.93344 1.86854 2.18742 2.20547 1.89029 2.16048 1.93284 2.18952 1.86209 1.88534 1.88877 1.96591 1.96856 1.88996 1.91586 1.93841 1.93243 1.89107 1.89223 1.89270 -0.06240 3.05207 -3.09013 -0.97234 1.07022 0.51002 -1.55272 2.64867 2.63976 0.57702 -1.50478 -1.48417 2.73627 0.65448 2.97231 -0.17426 0.80891 -2.33766 -1.24518 1.89144 2.57929 -0.58997 -1.64567 1.46825 0.38570 -2.78356 -0.66178 -2.79274 1.39888 1.37791 -0.75304 -2.84461 -2.79702 1.35521 -0.73636 0.54543 -1.47004 2.68264 2.66789 0.65242 -1.47808 -1.51745 2.75027 0.61977 2.90534 -0.23121 -1.31680 1.82984 0.71540 -2.42115 3.13131 -1.06103 1.04280 1.06555 -3.12678 -1.02296 -1.08041 1.01044 3.11426 -0.00020 0.00013 0.00014 0.00008 0.00007 -0.00005 0.00000 0.00001 -0.00007 0.00001 -0.00001 0.00008 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00008 0.00001 -0.00009 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00004 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00012 0.00039 0.00018 0.00000 0.00032 -0.00040 0.00016 0.00009 -0.00018 -0.00004 -0.00004 0.00020 -0.00003 0.00007 0.00005 -0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00004 0.00000 -0.00017 -0.00019 0.00082 -0.00041 0.00014 -0.00041 -0.00004 -0.00042 -0.00045 -0.00030 0.00029 0.00040 0.00043 -0.00002 0.00036 -0.00018 -0.00005 -0.00019 0.00007 -0.00008 -0.00003 -0.00016 0.00016 -0.00006 0.00017 0.00008 -0.00011 0.00003 -0.00002 0.00007 -0.00004 -0.00011 -0.00011 -0.00016 0.00029 -0.00016 0.00022 -0.00001 -0.00012 0.00005 0.00004 0.00006 -0.00001 -0.00161 -0.00132 0.00291 0.00313 0.00325 0.00175 0.00184 0.00179 0.00226 0.00236 0.00231 0.00252 0.00261 0.00256 -0.00174 -0.00203 -0.00269 -0.00299 -0.00247 -0.00276 -0.00104 -0.00074 -0.00061 -0.00032 -0.00106 -0.00076 -0.00083 -0.00095 -0.00115 -0.00144 -0.00157 -0.00177 -0.00041 -0.00054 -0.00074 -0.00039 -0.00053 -0.00062 0.00001 -0.00014 -0.00023 -0.00007 -0.00022 -0.00031 0.00126 0.00155 0.00127 0.00157 0.00154 0.00184 0.00059 0.00055 0.00049 0.00063 0.00060 0.00053 0.00024 0.00020 0.00014 -0.00027 0.00022 0.00005 0.00006 0.00007 -0.00006 -0.00026 0.00002 -0.00019 0.00005 -0.00002 0.00022 0.00000 0.00001 -0.00004 -0.00004 -0.00003 0.00003 -0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00001 -0.00022 0.00000 -0.00004 0.00015 0.00012 -0.00016 0.00013 0.00012 -0.00012 0.00011 -0.00008 -0.00002 0.00017 -0.00008 0.00004 -0.00008 -0.00004 -0.00010 -0.00019 0.00000 0.00000 0.00018 0.00012 0.00006 -0.00003 -0.00003 0.00043 -0.00004 -0.00039 -0.00007 -0.00008 -0.00018 0.00011 0.00010 0.00008 -0.00004 -0.00002 0.00012 -0.00004 0.00000 -0.00002 0.00005 0.00002 0.00237 0.00243 0.00238 0.00041 0.00057 0.00051 0.00024 0.00040 0.00034 0.00023 0.00039 0.00032 -0.00037 -0.00025 -0.00009 0.00003 -0.00030 -0.00018 0.00027 0.00025 0.00011 0.00009 0.00034 0.00032 -0.00038 -0.00051 -0.00052 -0.00038 -0.00051 -0.00052 -0.00049 -0.00062 -0.00063 0.00025 0.00039 0.00039 0.00046 0.00061 0.00061 0.00039 0.00053 0.00053 0.00016 0.00004 -0.00011 -0.00023 0.00013 0.00001 0.00061 0.00052 0.00057 0.00068 0.00059 0.00064 0.00041 0.00032 0.00036 -0.00039 0.00061 0.00023 0.00006 0.00039 -0.00046 -0.00009 0.00010 -0.00037 0.00001 -0.00006 0.00041 -0.00003 0.00007 0.00002 -0.00007 -0.00004 0.00001 -0.00010 -0.00005 0.00000 0.00003 0.00000 -0.00010 -0.00016 0.00059 -0.00041 0.00009 -0.00026 0.00008 -0.00057 -0.00033 -0.00018 0.00017 0.00050 0.00035 -0.00003 0.00052 -0.00026 -0.00001 -0.00027 0.00003 -0.00016 -0.00022 -0.00017 0.00017 0.00011 0.00029 0.00012 -0.00016 0.00003 0.00040 0.00004 -0.00043 -0.00017 -0.00019 -0.00033 0.00040 -0.00005 0.00030 -0.00004 -0.00014 0.00016 -0.00001 0.00006 -0.00003 -0.00156 -0.00130 0.00529 0.00556 0.00563 0.00216 0.00241 0.00230 0.00251 0.00276 0.00265 0.00274 0.00300 0.00289 -0.00211 -0.00229 -0.00278 -0.00296 -0.00277 -0.00295 -0.00077 -0.00049 -0.00050 -0.00022 -0.00072 -0.00044 -0.00121 -0.00147 -0.00167 -0.00183 -0.00208 -0.00228 -0.00091 -0.00116 -0.00137 -0.00013 -0.00014 -0.00022 0.00047 0.00047 0.00038 0.00031 0.00031 0.00022 0.00141 0.00159 0.00116 0.00134 0.00166 0.00184 0.00120 0.00108 0.00106 0.00132 0.00119 0.00117 0.00065 0.00053 0.00051 2.62618 2.83096 2.35955 2.36949 2.92313 2.96308 2.86976 2.09266 2.93854 2.08934 2.08398 2.92034 2.08408 2.09068 2.89913 2.09646 2.08458 2.88113 2.08740 2.08844 2.08874 2.08528 2.08449 2.02772 1.81798 1.99829 1.95411 1.94628 1.85195 1.88976 1.82544 1.89662 1.96086 1.93074 1.96678 1.88272 1.81467 1.95614 1.92523 1.96841 1.92200 1.87770 1.83500 1.93609 2.01628 1.86979 1.93355 1.86883 2.18754 2.20531 1.89032 2.16088 1.93287 2.18908 1.86192 1.88515 1.88844 1.96631 1.96851 1.89025 1.91581 1.93827 1.93259 1.89107 1.89228 1.89267 -0.06396 3.05078 -3.08485 -0.96678 1.07585 0.51217 -1.55031 2.65097 2.64226 0.57978 -1.50212 -1.48143 2.73927 0.65737 2.97020 -0.17655 0.80613 -2.34062 -1.24794 1.88849 2.57852 -0.59046 -1.64617 1.46803 0.38498 -2.78400 -0.66300 -2.79420 1.39721 1.37609 -0.75512 -2.84689 -2.79793 1.35405 -0.73773 0.54529 -1.47018 2.68242 2.66836 0.65289 -1.47770 -1.51713 2.75058 0.61999 2.90675 -0.22962 -1.31564 1.83118 0.71706 -2.41930 3.13251 -1.05995 1.04386 1.06687 -3.12559 -1.02179 -1.07976 1.01096 3.11477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000033 0.009316 0.002924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.079735e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 9 10 8 9 5 8 9 12 6 13 14 7 15 16 8 17 18 11 19 20 21 22 23 1.3899 1.4978 1.2485 1.2538 1.5466 1.5682 1.5187 1.1073 1.5552 1.1056 1.1028 1.5452 1.1029 1.1063 1.5341 1.1094 1.1031 1.5246 1.1047 1.1052 1.1053 1.1035 1.1031 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 5 5 5 8 8 9 4 4 4 6 6 13 5 5 5 7 7 15 6 6 6 8 8 17 2 2 4 1 1 3 1 1 1 11 11 19 10 10 10 21 21 22 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 8 9 12 9 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 4 7 7 3 4 4 11 19 20 19 20 20 21 22 23 22 23 23 116.1858 104.1715 114.46 111.9861 111.5084 106.1243 108.2705 104.6225 108.6869 112.3591 110.6136 112.6591 107.8517 103.9749 112.0489 110.3224 112.7819 110.1384 107.5826 105.1469 110.942 115.5342 107.1215 110.778 107.0595 125.3299 126.3639 108.3055 123.7863 110.7434 125.4502 106.6901 108.0222 108.2187 112.6383 112.7904 108.2865 109.7706 111.0625 110.72 108.3504 108.4166 108.4438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 8 8 8 9 9 9 12 12 12 5 5 9 9 12 12 5 5 8 8 12 12 4 4 4 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 17 17 18 18 1 1 1 19 19 19 20 20 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 9 9 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 3 4 11 19 20 6 13 14 6 13 14 6 13 14 2 7 2 7 2 7 1 3 1 3 1 3 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 2 4 2 4 2 4 21 22 23 21 22 23 21 22 -3.5752 174.8709 -177.0515 -55.7112 61.3189 29.2217 -88.9645 151.7575 151.2469 33.0606 -86.2173 -85.0367 156.777 37.4991 170.301 -9.9843 46.347 -133.9383 -71.3434 108.3714 147.7825 -33.8028 -94.2899 84.1248 22.099 -159.4863 -37.9175 -160.012 80.1499 78.9487 -43.1458 -162.984 -160.2576 77.6478 -42.1903 31.2508 -84.2272 153.7041 152.8586 37.3806 -84.688 -86.9434 157.5786 35.51 166.4637 -13.2473 -75.447 104.842 40.9894 -138.7216 179.4107 -60.7924 59.748 61.0516 -179.1515 -58.6111 -61.9032 57.8937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 AuxInfo=1/0/N:11,10,6,5,7,4,8,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s4;s1;s10;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.285990 0.000000 2.310237 2.857922 0.000000 2.332786 2.422928 2.400941 0.000000 2.885917 3.535680 3.444144 1.527748 0.000000 4.334689 3.534004 4.478129 2.411159 1.522945 0.000000 4.713359 2.410097 4.080569 2.504673 2.409069 1.522347 0.000000 3.702703 1.224795 2.831334 1.510878 2.354426 2.353132 1.507207 0.000000 1.363456 2.989623 1.223705 1.491108 2.498767 3.718636 3.698220 2.527935 0.000000 1.431128 5.275156 2.722031 3.662204 4.209576 5.682105 5.963249 4.887015 2.362964 0.000000 2.398136 6.609330 4.211214 4.715917 5.004411 6.512688 7.061743 6.098317 3.659068 1.513899 0.000000 2.609712 2.828967 3.097955 1.095804 2.180879 2.852192 3.091725 2.113433 2.129502 3.961414 4.827524 0.000000 2.982993 3.919497 3.332717 2.180671 1.097763 2.161767 2.805299 2.837556 2.608136 4.071776 4.913336 3.073193 0.000000 2.868137 4.455307 4.098583 2.186931 1.094892 2.178433 3.374162 3.302752 2.980482 4.180820 4.651199 2.431595 1.768818 0.000000 5.064516 4.447835 5.259762 3.383234 2.186942 1.093871 2.183745 3.303388 4.543597 6.343537 7.090606 3.895304 2.433024 2.658033 0.000000 4.723980 3.910438 5.102340 2.788599 2.158017 1.097029 2.159621 2.818260 4.230871 6.139170 6.851082 2.801412 3.053802 2.421023 1.771582 0.000000 5.079731 2.816613 4.174430 3.123429 2.872292 2.174525 1.093776 2.130207 4.013099 6.189711 7.353822 3.928120 2.848061 3.909394 2.421510 3.051389 0.000000 5.620263 2.719849 4.938477 3.314760 3.338214 2.179643 1.091902 2.159669 4.591441 6.901526 7.991949 3.644196 3.857104 4.184024 2.730402 2.374963 1.800622 0.000000 2.072299 5.228159 2.696520 4.006652 4.869226 6.253911 6.338191 5.081972 2.642657 1.095767 2.147904 4.184170 4.836937 4.940099 7.023095 6.655447 6.604380 7.197951 0.000000 2.072042 5.445524 2.696478 4.006651 4.379700 5.830974 6.029159 5.065374 2.642487 1.095718 2.147913 4.553374 3.967573 4.493255 6.371315 6.456362 6.059795 7.036129 1.788524 0.000000 3.355472 7.422937 4.840759 5.687747 6.015632 7.531901 8.011043 7.005654 4.502095 2.161451 1.093531 5.837229 5.830852 5.708774 8.087879 7.914904 8.233698 8.959212 2.496851 2.496709 0.000000 2.655060 6.912783 4.636955 4.811639 4.755389 6.256995 6.989984 6.231934 3.945842 2.157957 1.094977 4.999302 4.574717 4.269084 6.691168 6.621316 7.240821 7.955005 3.062262 2.496346 1.780081 0.000000 2.655563 6.746037 4.637222 4.811971 5.202850 6.646865 7.254183 6.245530 3.946247 2.158155 1.094987 4.671588 5.334663 4.730063 7.304923 6.812748 7.695238 8.096463 2.496450 3.062395 1.780103 1.758911 0.000000 2.3036655 0.6309005 0.5223284 -9.95510 -9.92112 -9.90720 -9.90244 -9.90118 -9.89458 -1.03598 -0.96858 -0.95286 -0.79162 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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 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 -18.81241 -18.76112 -18.75182 -10.02966 -9.98279 -9.95510 -9.92112 -9.90720 -9.90244 -9.90118 -9.89458 -1.03598 -0.96858 -0.95286 -0.79162 -0.72488 -0.68633 -0.63354 -0.59865 -0.54400 -0.52862 -0.49380 -0.47489 -0.45179 -0.42429 -0.41630 -0.40795 -0.39421 -0.38352 -0.36765 -0.36169 -0.35610 -0.33849 -0.33211 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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 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 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 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|23 H 1S|2S 1.13231 0.85931 0.94832 0.88038 0.99951 1.21185 1.24588 0.12152 0.39233 0.43787 1.13250 0.85915 0.97919 0.84024 1.31525 1.08798 0.98336 0.41401 0.19734 0.33241 1.13250 0.85916 0.97813 0.84117 1.31588 1.05178 1.02505 0.42781 0.22835 0.32292 1.17415 0.81396 0.72779 0.59585 0.88240 0.89659 0.92750 0.05283 0.04935 0.17851 1.17424 0.81422 0.72556 0.61430 0.88701 0.87898 0.91716 0.09608 0.15275 0.20773 1.17423 0.81425 0.72400 0.60504 0.86472 0.89269 0.93015 0.07031 0.13029 0.23277 1.17419 0.81419 0.72907 0.60553 0.91423 0.87236 0.92927 0.16886 0.06079 0.24430 1.17463 0.81381 0.79509 0.35659 0.90226 0.87585 0.69065 0.08185 0.04130 0.15660 1.17452 0.81392 0.80515 0.19744 0.87064 0.83792 0.77814 0.06283 0.09386 0.15826 1.17431 0.81425 0.74907 0.57485 0.73684 0.93170 0.95542 0.00910 0.11605 0.16683 1.17418 0.81434 0.72677 0.67243 0.89889 0.90587 0.93340 0.16233 0.17575 0.21942 0.50911 0.19782 0.51685 0.25763 0.51762 0.23106 0.51878 0.24482 0.51851 0.26480 0.51056 0.23373 0.51317 0.22745 0.51740 0.25411 0.51790 0.25808 0.51166 0.27062 0.51274 0.26023 0.51261 0.25799 -1.3523 4.5889 -0.1705 4.7870 -54.7690 -75.5147 -62.8413 6.7682 0.4639 1.3599 9.6060 -11.1397 1.5337 6.7682 0.4639 1.3599 -18.0297 5.0505 -2.1897 -5.7068 4.0606 4.5395 7.0445 -3.0686 -1.5506 -4.6851 -1969.7064 -582.2479 -131.2914 29.2268 -17.2659 12.5927 3.1650 -3.3611 0.0340 -478.1797 -370.0782 -115.8088 -1.8465 7.0630 -1.2299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:11,10,6,5,7,4,8,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s4;s1;s10;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.363967 0.000000 2.332871 3.768478 0.000000 2.394464 2.506515 2.467244 0.000000 3.714509 3.663380 2.994354 1.546649 0.000000 4.847903 3.650117 4.268667 2.454636 1.555204 0.000000 4.677625 2.486690 4.190300 2.514813 2.442710 1.545160 0.000000 3.284670 1.248496 3.290022 1.568242 2.457470 2.445384 1.534142 0.000000 1.389921 3.025309 1.253848 1.518663 2.577512 3.797093 3.710728 2.551884 0.000000 1.497755 4.440251 2.765639 3.785155 4.981772 6.202294 5.957110 4.557803 2.452028 0.000000 2.424739 5.157923 4.252753 4.798579 6.126363 7.251284 6.963795 5.475627 3.718042 1.524620 0.000000 2.413116 2.867787 3.299187 1.107332 2.213747 2.931203 3.128588 2.156417 2.141713 3.906832 4.614410 0.000000 3.973993 4.048618 2.557467 2.170323 1.105627 2.202680 2.845277 2.927764 2.642055 5.010084 6.329948 3.080442 0.000000 4.031689 4.575561 3.527937 2.214967 1.102830 2.226296 3.419678 3.406998 3.082062 5.273729 6.333987 2.469974 1.784999 0.000000 5.783233 4.571865 4.865567 3.424599 2.218721 1.102864 2.218912 3.396798 4.619467 7.066831 8.205422 3.979788 2.476806 2.714253 0.000000 5.177682 4.024018 5.028156 2.865843 2.199464 1.106300 2.188259 2.919281 4.345210 6.624070 7.502502 2.924481 3.102107 2.477363 1.782511 0.000000 5.095797 2.892140 4.146632 3.112519 2.899378 2.200861 1.109434 2.141632 3.986180 6.205176 7.344948 3.948840 2.876504 3.952643 2.458482 3.088127 0.000000 5.436260 2.759569 5.210797 3.381642 3.421097 2.252529 1.103134 2.184314 4.633871 6.741831 7.608694 3.760255 3.923569 4.293324 2.797975 2.480704 1.779275 0.000000 2.118322 4.257525 2.690195 4.060962 5.244912 6.363362 5.903507 4.530899 2.683181 1.104654 2.200284 4.405042 5.120712 5.723500 7.175830 6.915124 5.979935 6.678064 0.000000 2.121254 5.246155 2.725300 4.143501 5.076140 6.458013 6.425154 5.154968 2.726893 1.105177 2.202560 4.325427 4.976540 5.213789 7.226754 6.921552 6.621873 7.310583 1.791034 0.000000 3.398114 6.067252 4.899241 5.787952 7.067060 8.239666 7.921098 6.438429 4.581721 2.164772 1.105317 5.681548 7.164346 7.275042 9.158813 8.547579 8.216514 8.588717 2.548403 2.556343 0.000000 2.684327 5.625367 4.686695 4.927037 6.177428 7.335386 7.240145 5.798263 4.015041 2.179760 1.103469 4.538019 6.500355 6.203899 8.304072 7.456256 7.743413 7.875227 3.115267 2.549984 1.790908 0.000000 2.670290 4.703857 4.657071 4.843828 6.303160 7.237671 6.767328 5.237211 3.973724 2.175141 1.103066 4.599381 6.598837 6.624590 8.245509 7.435288 7.188921 7.277550 2.546401 3.113492 1.791327 1.790134 0.000000 2.2393024 0.5977584 0.5312578 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3861 LenP2D= 13403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.82D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -536.731538885441 -536.822791462731 -0.091252577289 -536.896833689640 -0.074042226910 -536.434891151856 0.461942537785 -536.998753800408 -0.563862648552 -537.032068169626 -0.033314369218 -537.033579150349 -0.001510980723 -537.033614911603 -0.000035761253 -537.033619623655 -0.000004712052 -537.033746317325 -0.000126693670 -537.033746331670 -0.000000014345 -537.033746411404 -0.000000079734 -537.033746443692 -0.000000032288 -537.033746448175 -0.000000004484 -537.033746448417 -0.000000000242 -537.033746448467 -0.000000000050 -537.033746448474 -0.000000000007 -537.033746448 17 5.353828492601e+02 -2.520564660036e+03 8.157660742279e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.32027417e-01 1.80540971e+00 -6.70732651e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003202986 0.018504966 -0.011293957 0.005610860 -0.042726112 -0.010026077 -0.013918323 -0.031197250 0.022823480 0.007091613 0.013375507 0.002970568 -0.009088290 0.021193636 -0.004300756 0.008872674 0.013456022 0.004560092 -0.001725659 0.011940581 -0.006325877 0.004816632 -0.004953498 0.004084073 0.022269512 0.005324711 -0.015930677 -0.030605783 -0.006825366 0.008111138 0.003410790 0.007378830 -0.004475800 -0.002856172 0.003703390 -0.007331701 -0.002448743 -0.002137505 0.004923199 -0.004429494 0.003948815 0.000265069 0.001622439 0.006354874 0.002272122 0.001968849 0.002801101 -0.005298016 0.004030972 -0.003153874 0.006774395 0.007201889 -0.006443602 0.001771673 0.001008806 -0.007991871 0.000517543 0.001442616 -0.005003409 0.006149004 -0.005335343 -0.002794457 0.002232739 -0.000371098 0.005457311 0.003890163 -0.001771734 -0.000212799 -0.006362399 0.042726112 0.010781195 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -537.054277382239 -537.054436022777 -0.000158640538 -537.054435626105 0.000000396672 -537.054436895228 -0.000001269123 -537.054424862952 0.000012032275 -537.054424431282 0.000000431671 -537.054425056120 -0.000000624839 -537.054425064186 -0.000000008066 -537.054425075972 -0.000000011785 -537.054425077633 -0.000000001662 -537.054425077658 -0.000000000025 -537.054425077669 -0.000000000011 -537.054425078 12 5.345224108370e+02 -2.495511495564e+03 8.038513346122e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214995. IVT= 74340 IEndB= 74340 NGot= 4160749568 MDV= 4119764694 LenX= 4119764694 LenY= 4119746297 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= 9045 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 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 -18.806154 -18.769157 -18.761233 -10.030184 -10.002567 -9.955734 -9.929880 -9.914710 -9.911357 -9.909090 -9.894499 -1.007866 -0.966894 -0.930307 -0.777085 -0.711518 -0.678904 -0.634154 -0.585328 -0.539997 -0.520378 -0.484676 -0.466510 -0.433664 -0.424978 -0.418547 -0.397314 -0.389431 -0.378221 -0.365046 -0.354869 -0.350058 -0.343190 -0.328699 -0.320636 -0.313691 -0.308663 -0.300057 -0.298769 -0.256862 -0.229821 -0.209332 -0.076908 -0.047429 0.054585 0.074965 0.086812 0.096795 0.101367 0.112654 0.116838 0.136796 0.147609 0.152483 0.160736 0.164208 0.165523 0.176297 0.184368 0.187391 0.189365 0.201518 0.202821 0.223546 0.237399 0.247830 0.254975 0.263082 0.271102 0.272707 0.284892 0.295568 0.298737 0.313049 0.345106 0.351541 0.359619 0.379195 0.394325 0.400199 0.408938 0.425208 0.447688 0.466736 0.473991 0.495304 0.502430 0.518458 0.534528 0.535754 0.562827 0.613738 0.704780 0.730317 0.757841 0.784807 0.802333 0.833907 0.843328 0.867748 0.884827 0.900786 0.914453 0.936655 0.969160 0.982175 1.003737 1.040088 1.049218 1.066384 1.079125 1.091159 1.096328 1.116326 1.160886 1.206886 1.262422 1.297024 1.321642 1.427014 1.623742 1.708739 1.743027 22.364213 22.489492 22.495355 22.532962 22.614644 22.618288 22.642136 22.660901 41.503798 41.527931 41.558390 29.115501 29.116561 29.117108 15.956581 15.956686 15.959720 15.954759 15.955914 15.958247 15.957565 15.956551 2.483780 2.672150 2.813858 1.419068 1.528068 1.493441 1.560487 1.605096 1.400634 1.519246 1.643805 1.096469 1.153012 1.554555 1.660633 1.874636 1.287971 1.322670 1.538197 1.486877 1.332148 1.754330 1.466248 1.284175 1.440037 1.644716 1.339623 1.923336 2.251290 2.429822 2.275638 2.025619 2.306713 2.182837 1.056486 1.293649 1.188909 1.169554 1.139616 1.186746 1.483522 1.559198 1.441321 1.459954 1.176879 1.095130 1.260718 1.151914 1.283663 1.174253 1.724913 1.521996 1.483770 1.484179 1.788822 1.381015 1.358799 1.203790 1.362438 1.659329 1.502444 1.500321 1.441034 2.130537 1.995251 1.714452 2.432357 1.875091 2.161483 2.257548 2.384457 2.098032 2.070235 2.001704 2.099475 2.518147 2.361641 2.357653 2.529813 1.966922 2.356961 2.560937 2.462722 2.501170 2.449806 2.516044 2.748324 2.786123 2.989144 2.928209 2.932794 2.845523 3.048122 3.105595 2.950539 2.731202 2.844704 2.642905 2.469533 2.679754 2.677286 2.615191 2.807278 2.631676 2.826251 2.725177 2.818057 2.716306 2.921267 5.090020 5.140506 5.373763 57.412171 57.405249 57.406538 57.407319 57.392418 57.396164 57.379986 57.377086 105.849365 105.844959 105.840362 5.345224108370D+02 PT1178.300S Sat Jun 3 14:27:39 2017 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 O O O C C C C C C C C H H H H H H H H H H H H -0.229289 -0.141443 -0.182743 -0.298922 -0.468030 -0.438448 -0.512789 0.111367 0.207334 -0.228425 -0.683377 0.293069 0.225518 0.251325 0.236403 0.216692 0.255720 0.259385 0.228491 0.224022 0.217722 0.227026 0.229393 0.00000 -9.95573 -9.92988 -9.91471 -9.91136 -9.90909 -9.89450 -1.00787 -0.96689 -0.93031 -0.77709 -0.71152 -0.67890 -0.63415 -0.58533 -0.54000 -0.52038 -0.48468 -0.46651 -0.43366 -0.42498 -0.41855 -0.39731 -0.38943 -0.37822 -0.36505 -0.35487 -0.35006 -0.34319 -0.32870 -0.32064 -0.31369 -0.30866 -0.30006 -0.29877 -0.25686 -0.22982 -0.20933 -0.07691 -0.04743 0.05458 0.07496 0.08681 0.09680 0.10137 0.11265 0.11684 0.13680 0.14761 0.15248 0.16074 0.16421 0.16552 0.17630 0.18437 0.18739 0.18936 0.20152 0.20282 0.22355 0.23740 0.24783 0.25498 0.26308 0.27110 0.27271 0.28489 0.29557 0.29874 0.31305 0.34511 0.35154 0.35962 0.37920 0.39433 0.40020 0.40894 0.42521 0.44769 0.46674 0.47399 0.49530 0.50243 0.51846 0.53453 0.53575 0.56283 0.61374 0.70478 0.73032 0.75784 0.78481 0.80233 0.83391 0.84333 0.86775 0.88483 0.90079 0.91445 0.93666 0.96916 0.98217 1.00374 1.04009 1.04922 1.06638 1.07912 1.09116 1.09633 1.11633 1.16089 1.20689 1.26242 1.29702 1.32164 1.42701 1.62374 1.70874 1.74303 22.36421 22.48949 22.49535 22.53296 22.61464 22.61829 22.64214 22.66090 41.50380 41.52793 41.55839 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 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 -18.80615 -18.76916 -18.76123 -10.03018 -10.00257 -9.95573 -9.92988 -9.91471 -9.91136 -9.90909 -9.89450 -1.00787 -0.96689 -0.93031 -0.77709 -0.71152 -0.67890 -0.63415 -0.58533 -0.54000 -0.52038 -0.48468 -0.46651 -0.43366 -0.42498 -0.41855 -0.39731 -0.38943 -0.37822 -0.36505 -0.35487 -0.35006 -0.34319 -0.32870 -0.32064 -0.31369 -0.30866 -0.30006 -0.29877 -0.25686 -0.22982 -0.20933 -0.07691 -0.04743 0.05458 0.07496 0.08681 0.09680 0.10137 0.11265 0.11684 0.13680 0.14761 0.15248 0.16074 0.16421 0.16552 0.17630 0.18437 0.18739 0.18936 0.20152 0.20282 0.22355 0.23740 0.24783 0.25498 0.26308 0.27110 0.27271 0.28489 0.29557 0.29874 0.31305 0.34511 0.35154 0.35962 0.37920 0.39433 0.40020 0.40894 0.42521 0.44769 0.46674 0.47399 0.49530 0.50243 0.51846 0.53453 0.53575 0.56283 0.61374 0.70478 0.73032 0.75784 0.78481 0.80233 0.83391 0.84333 0.86775 0.88483 0.90079 0.91445 0.93666 0.96916 0.98217 1.00374 1.04009 1.04922 1.06638 1.07912 1.09116 1.09633 1.11633 1.16089 1.20689 1.26242 1.29702 1.32164 1.42701 1.62374 1.70874 1.74303 22.36421 22.48949 22.49535 22.53296 22.61464 22.61829 22.64214 22.66090 41.50380 41.52793 41.55839 0.58054 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09381 0.00930 0.08523 0.00467 0.00978 0.02140 -0.00922 0.00421 0.02150 -0.02911 0.02264 0.00254 -0.00006 -0.00211 -0.00708 -0.02219 0.00690 -0.00297 0.00392 -0.01619 0.01630 0.00097 0.00489 -0.00240 -0.00589 0.00337 -0.01689 0.03010 0.00107 -0.00382 -0.00448 -0.00220 -0.00052 0.05683 0.00753 -0.00507 0.01518 -0.00910 0.00407 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 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 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0.51435 0.27093 0.50311 0.24780 0.50796 0.23371 0.51254 0.25394 0.51310 0.26074 0.50718 0.28200 0.50893 0.26380 0.50808 0.25368 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 O O O C C C C C C C C H H H H H H H H H H H H -0.254398 -0.167803 -0.239067 -0.286050 -0.468643 -0.420104 -0.496410 0.134063 0.237574 -0.222075 -0.673725 0.286668 0.248524 0.233667 0.229638 0.214721 0.249089 0.258324 0.233520 0.226164 0.210818 0.227265 0.238240 0.00000 1.87813120e-01 9.39047040e-01 -1.09281489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4774 2.3868 -0.2778 2.4499 -49.4375 -65.7670 -72.5301 3.5191 1.4300 -2.7955 13.1407 -3.1888 -9.9518 3.5191 1.4300 -2.7955 9.1425 -52.3512 -22.3800 9.8920 -24.4019 -0.4990 19.0452 -15.7159 1.6017 -2.9191 -1988.6824 -403.9879 -381.9522 -99.8419 -28.1681 -106.1226 -75.7533 -2.1680 -71.9571 -428.5894 -417.3750 -128.5018 -21.4067 -1.3456 -33.5514 0 -537.0544251 4.991E-9 8.321E-5 9.7697733,-2.3708175,-7.3989559,2.6163345,1.0631878,-2.0784022 C01 [X(C8H12O3)] 0.1878131 0.939047 -0.1092815 @ 0.000249577 0.000157148 0.000079095 -0.000045123 -0.000109093 -0.000082842 0.000061349 0.000004826 0.000092922 0.000012776 -0.000040550 0.000045803 0.000166729 0.000109835 0.000000104 -0.000079449 0.000077821 0.000141545 0.000023560 -0.000157504 -0.000086120 0.000005941 0.000169256 0.000102997 -0.000248102 -0.000100381 -0.000272467 -0.000144409 -0.000131887 0.000081505 0.000013693 -0.000009901 -0.000023112 -0.000002494 -0.000007344 -0.000015181 -0.000014838 -0.000048031 -0.000006976 -0.000028928 -0.000021125 0.000001742 0.000020143 -0.000006674 -0.000026668 -0.000014029 -0.000003166 -0.000030201 -0.000009332 0.000036065 0.000019066 -0.000003627 0.000023049 0.000005807 0.000031509 0.000021940 -0.000002545 0.000005656 0.000014500 -0.000021984 0.000000833 0.000007214 0.000007064 0.000006597 0.000012097 -0.000000244 -0.000008032 0.000001907 -0.000009311 144.0838 AuxInfo=1/0/N:11,10,6,5,7,4,8,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s4;s1;s10;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000069136 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:11,10,6,5,7,4,8,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s4;s1;s10;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10066.inp" -scrdir="/scratch/" chk=000069136-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 000069136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 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 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 (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| 0.000323 0.000098 0.060144 0.020019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.853095e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 620.0833360476 134 312 134 42 42 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 23 23 23 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 0 144.0838 AuxInfo=1/0/N:11,10,6,5,7,4,8,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s4;s1;s10;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.363967 0.000000 2.332871 3.768478 0.000000 2.394464 2.506515 2.467244 0.000000 3.714509 3.663380 2.994354 1.546649 0.000000 4.847903 3.650117 4.268667 2.454636 1.555205 0.000000 4.677624 2.486690 4.190300 2.514812 2.442710 1.545159 0.000000 3.284670 1.248496 3.290022 1.568241 2.457471 2.445384 1.534142 0.000000 1.389920 3.025309 1.253848 1.518663 2.577512 3.797093 3.710727 2.551883 0.000000 1.497755 4.440251 2.765639 3.785155 4.981772 6.202294 5.957110 4.557803 2.452028 0.000000 2.424739 5.157923 4.252753 4.798580 6.126363 7.251284 6.963794 5.475628 3.718043 1.524621 0.000000 2.413116 2.867788 3.299188 1.107333 2.213748 2.931203 3.128588 2.156417 2.141714 3.906833 4.614410 0.000000 3.973992 4.048618 2.557468 2.170323 1.105627 2.202679 2.845276 2.927763 2.642055 5.010084 6.329948 3.080443 0.000000 4.031689 4.575561 3.527937 2.214967 1.102830 2.226296 3.419678 3.406997 3.082061 5.273729 6.333987 2.469974 1.784999 0.000000 5.783232 4.571864 4.865568 3.424598 2.218721 1.102864 2.218911 3.396798 4.619467 7.066831 8.205422 3.979788 2.476806 2.714253 0.000000 5.177682 4.024018 5.028157 2.865843 2.199465 1.106300 2.188259 2.919280 4.345210 6.624070 7.502503 2.924481 3.102106 2.477364 1.782510 0.000000 5.095796 2.892140 4.146632 3.112518 2.899378 2.200860 1.109434 2.141631 3.986180 6.205176 7.344948 3.948840 2.876503 3.952643 2.458482 3.088126 0.000000 5.436260 2.759568 5.210797 3.381641 3.421098 2.252529 1.103135 2.184313 4.633871 6.741831 7.608694 3.760255 3.923569 4.293325 2.797976 2.480704 1.779274 0.000000 2.118322 4.257525 2.690196 4.060963 5.244912 6.363363 5.903507 4.530900 2.683181 1.104654 2.200283 4.405043 5.120712 5.723500 7.175830 6.915124 5.979935 6.678064 0.000000 2.121254 5.246155 2.725300 4.143501 5.076140 6.458013 6.425153 5.154969 2.726893 1.105177 2.202560 4.325427 4.976541 5.213789 7.226754 6.921553 6.621873 7.310583 1.791034 0.000000 3.398114 6.067252 4.899241 5.787952 7.067060 8.239666 7.921097 6.438429 4.581721 2.164772 1.105317 5.681548 7.164346 7.275042 9.158813 8.547579 8.216514 8.588717 2.548403 2.556343 0.000000 2.684327 5.625367 4.686695 4.927037 6.177428 7.335386 7.240145 5.798263 4.015041 2.179760 1.103470 4.538019 6.500355 6.203898 8.304072 7.456256 7.743413 7.875227 3.115267 2.549983 1.790908 0.000000 2.670290 4.703858 4.657071 4.843829 6.303161 7.237671 6.767328 5.237212 3.973725 2.175141 1.103066 4.599381 6.598837 6.624590 8.245509 7.435289 7.188921 7.277550 2.546401 3.113492 1.791327 1.790135 0.000000 C8H12O3 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 0 144.0838 AuxInfo=1/0/N:11,10,6,5,7,4,8,9,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:23OO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4s7;s1s3s4;s1;s10;s4;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.2393025 0.5977584 0.5312578 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= 4095 NPrTT= 20770 LenC2= 3861 LenP2D= 13403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.82D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -536.764520613084 -536.848487557059 -0.083966943976 -536.921261137183 -0.072773580124 -536.424895529214 0.496365607970 -537.016571926066 -0.591676396853 -537.042994438552 -0.026422512485 -537.053988856754 -0.010994418202 -537.054323977997 -0.000335121243 -537.054336060836 -0.000012082839 -537.054458886420 -0.000122825584 -537.054458949592 -0.000000063172 -537.054458966123 -0.000000016530 -537.054459068606 -0.000000102484 -537.054459074450 -0.000000005844 -537.054459074578 -0.000000000128 -537.054459074608 -0.000000000029 -537.054459074630 -0.000000000022 -537.054459075 17 5.345222428248e+02 -2.495511328600e+03 8.038512906531e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147492. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.37D-15 1.39D-09 XBig12= 1.09D+02 3.41D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.37D-15 1.39D-09 XBig12= 3.80D+01 1.99D+00. 69 vectors produced by pass 2 Test12= 5.37D-15 1.39D-09 XBig12= 1.02D-01 4.51D-02. 69 vectors produced by pass 3 Test12= 5.37D-15 1.39D-09 XBig12= 4.84D-05 1.04D-03. 38 vectors produced by pass 4 Test12= 5.37D-15 1.39D-09 XBig12= 5.13D-09 7.25D-06. 3 vectors produced by pass 5 Test12= 5.37D-15 1.39D-09 XBig12= 3.73D-13 5.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.779 2.662 86.076 -0.630 -0.699 74.763 160.909 10.485 156.202 -2.558 -10.973 139.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT654.700S Sat Jun 3 14:30:35 2017 -18.80615 -18.76916 -18.76124 -10.03018 -10.00257 -9.95574 -9.92988 -9.91472 -9.91137 -9.90910 -9.89450 -1.00787 -0.96690 -0.93031 -0.77709 -0.71152 -0.67890 -0.63415 -0.58533 -0.54000 -0.52038 -0.48468 -0.46651 -0.43367 -0.42498 -0.41855 -0.39731 -0.38943 -0.37822 -0.36505 -0.35487 -0.35006 -0.34319 -0.32870 -0.32064 -0.31369 -0.30866 -0.30006 -0.29877 -0.25686 -0.22982 -0.20933 -0.07692 -0.04743 0.05459 0.07496 0.08681 0.09679 0.10136 0.11265 0.11683 0.13679 0.14761 0.15248 0.16073 0.16421 0.16553 0.17630 0.18436 0.18740 0.18936 0.20152 0.20283 0.22354 0.23741 0.24784 0.25496 0.26309 0.27110 0.27270 0.28489 0.29558 0.29873 0.31301 0.34510 0.35153 0.35964 0.37920 0.39433 0.40020 0.40894 0.42521 0.44770 0.46676 0.47398 0.49528 0.50242 0.51848 0.53456 0.53577 0.56284 0.61372 0.70477 0.73033 0.75785 0.78479 0.80234 0.83389 0.84333 0.86774 0.88482 0.90077 0.91445 0.93665 0.96915 0.98217 1.00373 1.04008 1.04921 1.06639 1.07913 1.09116 1.09633 1.11634 1.16088 1.20688 1.26243 1.29703 1.32164 1.42702 1.62375 1.70875 1.74303 22.36421 22.48949 22.49536 22.53295 22.61464 22.61828 22.64213 22.66090 41.50380 41.52793 41.55839 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 O O O C C C C C C C C H H H H H H H H H H H H -0.254429 -0.167821 -0.239135 -0.286061 -0.468840 -0.420062 -0.496505 0.134091 0.237752 -0.222140 -0.673675 0.286672 0.248591 0.233695 0.229654 0.214740 0.249130 0.258344 0.233532 0.226167 0.210811 0.227249 0.238239 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.254429 -0.167821 -0.239135 0.000611 0.013447 0.024332 0.010969 0.134091 0.237752 0.237559 0.002624 0.00000 -3.06227894e-01 -5.24701230e-01 -7.48422091e-01 1.18779484e+02 2.66246387e+00 8.60763990e+01 -6.30372074e-01 -6.99416214e-01 7.47627691e+01 -1.1487 0.0004 0.0010 0.0012 6.6812 10.0804 30.0932 58.4323 62.6219 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 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 29.7948 58.2198 62.5460 95.4649 130.1528 179.4216 203.2839 254.9252 276.1934 311.5321 378.8938 435.3956 483.9037 556.4524 592.4114 639.2867 720.1846 755.8253 799.6594 810.9089 828.8867 900.4670 907.4165 926.6884 983.3584 1018.8455 1027.6075 1074.5417 1099.1885 1114.7986 1125.8778 1135.7679 1152.1368 1166.6124 1198.4685 1244.1612 1249.8243 1271.4012 1285.8850 1311.7609 1324.0371 1357.6668 1401.0540 1427.9240 1462.9551 1473.6246 1477.4401 1484.5679 1486.2290 1626.9275 1667.4798 2987.9885 2996.7758 3006.7763 3011.8003 3012.2865 3015.8748 3071.2515 3073.2646 3078.7568 3089.9143 3093.3424 3109.5031 3.6312 3.4027 3.0549 3.4651 3.2303 2.4621 2.2207 1.5446 3.0119 4.5498 3.7336 3.7993 3.5394 3.5262 2.5911 4.9800 4.7970 3.6474 1.1052 3.4803 2.0254 1.7190 2.3136 2.8291 1.7942 1.9735 2.1101 1.9055 3.0911 2.3520 4.3016 1.4679 1.6473 1.6129 1.4518 1.3249 1.1433 1.3657 1.5328 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