Gaussian 09 GINC-KIMIK2124 CBGUSER 000066220 EM64L-G09RevD.01 31-May-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 116.0737 0 1 AuxInfo=1/0/N:9,7,8,4,5,6,3,1,2/E:(5,6)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s8;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15065.inp" -scrdir="/scratch/" chk=000066220.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 000066220 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 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 5 24 6 25 4 5 6 7 8 10 11 12 13 14 15 16 17 18 9 19 20 21 22 23 1.421 0.9723 1.4208 0.9717 1.5577 1.5523 1.5477 1.5417 1.5334 1.0984 1.0981 1.0963 1.0954 1.0961 1.0945 1.0957 1.0958 1.095 1.5224 1.0943 1.0947 1.0948 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 6 4 4 4 5 5 6 3 3 3 8 8 10 1 1 1 3 3 12 2 2 2 3 3 14 3 3 3 16 16 17 4 4 4 9 9 19 8 8 8 21 21 22 1 2 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 24 25 5 6 7 6 7 7 8 10 11 10 11 11 3 12 13 12 13 13 3 14 15 14 15 15 16 17 18 17 18 18 9 19 20 19 20 20 21 22 23 22 23 23 107.1024 107.7884 108.6217 111.731 110.6903 110.0487 107.3868 108.2708 115.5859 108.8512 108.9614 108.447 108.6546 105.91 111.9015 107.7656 108.1819 110.2778 111.087 107.4578 111.707 108.0096 107.7225 111.553 111.3009 106.2971 111.7606 111.1228 111.5749 107.7221 106.6652 107.7645 111.175 110.7086 110.4956 108.1276 108.6049 107.6148 110.991 111.0272 110.2413 108.3466 108.0685 108.0596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 24 24 24 25 25 25 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 11 11 11 4 4 4 19 19 19 20 20 20 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 5 5 5 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 12 13 3 14 15 8 10 11 8 10 11 8 10 11 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 15 16 17 18 16 17 18 16 17 18 9 19 20 9 19 20 9 19 20 21 22 23 21 22 23 21 22 23 179.6652 58.2626 -57.6381 -71.2081 51.8297 166.2654 179.7243 57.435 -57.6264 -58.6924 179.0182 63.9568 62.0575 -60.2318 -175.2932 179.8296 -60.2283 58.8007 57.2226 177.1647 -63.8064 -60.4217 59.5204 178.5494 -57.524 -178.5233 62.9322 63.2315 -57.7679 -176.3123 -179.6734 59.3272 -59.2172 176.2296 55.8602 -64.4371 57.8094 -62.5601 177.1427 -60.9861 178.6444 58.3472 177.7751 57.5663 -61.557 -59.7206 -179.9294 60.9473 54.9632 -65.2455 175.6312 60.1219 -60.4541 179.8279 -178.153 61.271 -58.447 -61.6537 177.7703 58.0522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3634 LenP2D= 12936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.16D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00259 0.00309 0.00407 0.00486 0.00529 0.00914 0.01856 0.03365 0.03601 0.04480 0.04706 0.04793 0.04875 0.05208 0.05270 0.05373 0.05534 0.05535 0.05555 0.05604 0.06039 0.06462 0.08280 0.08849 0.11463 0.12126 0.12350 0.12460 0.13605 0.14102 0.15074 0.15808 0.15869 0.15993 0.15999 0.16015 0.16078 0.16168 0.16218 0.17196 0.21858 0.22460 0.23424 0.26485 0.26931 0.27323 0.28567 0.29143 0.30238 0.33712 0.33892 0.33945 0.34031 0.34096 0.34146 0.34182 0.34216 0.34272 0.34282 0.34288 0.34335 0.34423 0.34749 0.37565 0.40954 0.42207 0.52675 0.53183 RFO step: Lambda=-2.44377858D-07. 1 2 3 0.00140355 0.00000301 0.00000000 0.00000253 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.80754 1.86894 2.77514 1.88228 2.94999 2.92578 2.95381 2.92697 2.92091 2.10202 2.09736 2.09557 2.09515 2.09513 2.08470 2.08864 2.09145 2.08900 2.91873 2.09407 2.09253 2.09144 2.09035 2.08924 1.91382 1.83241 1.85617 1.93465 1.96123 1.90165 1.91596 1.89338 2.02527 1.90302 1.87796 1.88902 1.90190 1.86000 1.89850 1.92330 1.90716 1.91374 1.91392 1.90716 1.97547 1.92190 1.83796 1.90565 1.92513 1.89559 1.92018 1.94181 1.94665 1.89127 1.88266 1.87920 1.95399 1.91872 1.91890 1.90380 1.90766 1.85821 1.93781 1.93652 1.94501 1.87812 1.88112 1.88255 2.98676 0.88832 -1.20744 -1.22738 0.91103 2.95149 2.94043 0.80283 -1.20797 -1.27815 2.86743 0.85663 0.84367 -1.29393 2.97845 2.80975 -1.36909 0.72499 0.72352 2.82786 -1.36124 -1.34759 0.75675 2.85082 -1.36493 2.77085 0.68913 0.67186 -1.47555 2.72592 2.75707 0.60966 -1.47206 2.93986 0.84375 -1.25487 0.87809 -1.21802 2.96655 -1.19812 2.98896 0.89034 3.07549 0.95653 -1.08371 -1.06274 3.10149 1.06125 0.95339 -1.16557 3.07737 1.03900 -1.04879 3.13624 -3.11665 1.07874 -1.01942 -1.09142 3.10397 1.00581 0.00002 -0.00002 -0.00008 -0.00010 -0.00001 0.00010 0.00004 0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00009 -0.00006 -0.00004 0.00002 -0.00001 -0.00001 -0.00007 0.00006 -0.00001 -0.00003 0.00005 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00008 -0.00001 0.00004 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00009 -0.00006 0.00001 -0.00002 -0.00008 0.00007 0.00006 0.00000 0.00000 0.00004 0.00003 -0.00003 0.00003 -0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00027 0.00009 -0.00001 -0.00007 -0.00003 0.00010 -0.00007 -0.00007 -0.00008 0.00011 0.00009 -0.00012 0.00009 -0.00003 -0.00002 0.00001 0.00008 0.00000 -0.00004 0.00001 0.00009 -0.00018 -0.00016 0.00005 0.00020 0.00001 0.00003 -0.00009 -0.00004 0.00014 -0.00005 0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00061 -0.00068 -0.00062 -0.00006 -0.00019 -0.00001 0.00100 0.00101 0.00089 0.00101 0.00101 0.00090 0.00087 0.00087 0.00075 -0.00011 -0.00011 -0.00011 -0.00013 -0.00012 -0.00013 -0.00009 -0.00008 -0.00009 0.00080 0.00079 0.00061 0.00088 0.00087 0.00069 0.00094 0.00094 0.00076 0.00059 0.00062 0.00072 0.00047 0.00049 0.00059 0.00048 0.00051 0.00061 0.00095 0.00098 0.00101 0.00086 0.00088 0.00092 0.00094 0.00097 0.00100 -0.00050 -0.00047 -0.00049 -0.00054 -0.00052 -0.00053 -0.00055 -0.00053 -0.00054 0.00032 -0.00002 -0.00036 -0.00011 0.00004 0.00027 0.00036 0.00015 0.00009 -0.00003 -0.00004 -0.00003 -0.00008 0.00000 -0.00003 -0.00004 0.00003 -0.00006 -0.00003 0.00003 -0.00004 -0.00001 0.00000 -0.00003 0.00021 -0.00047 -0.00005 -0.00025 0.00003 -0.00008 0.00017 0.00017 0.00018 0.00018 -0.00038 0.00018 -0.00014 -0.00004 0.00055 -0.00037 -0.00043 0.00040 -0.00007 -0.00008 -0.00016 0.00031 -0.00020 -0.00023 0.00014 0.00015 -0.00005 0.00020 -0.00017 -0.00009 0.00008 0.00003 -0.00003 -0.00026 0.00021 -0.00002 0.00017 -0.00006 -0.00005 0.00015 0.00001 -0.00010 0.00001 -0.00003 -0.00527 -0.00587 -0.00527 0.00173 0.00156 0.00178 0.00053 0.00003 0.00018 0.00027 -0.00023 -0.00008 0.00033 -0.00017 -0.00002 -0.00119 -0.00106 -0.00096 -0.00082 -0.00070 -0.00060 -0.00109 -0.00096 -0.00086 -0.00063 -0.00076 -0.00089 -0.00088 -0.00101 -0.00114 -0.00062 -0.00074 -0.00088 -0.00330 -0.00328 -0.00334 -0.00337 -0.00335 -0.00341 -0.00348 -0.00346 -0.00352 -0.00009 0.00014 0.00024 0.00041 0.00064 0.00075 0.00039 0.00062 0.00072 -0.00155 -0.00150 -0.00157 -0.00192 -0.00187 -0.00193 -0.00191 -0.00186 -0.00193 0.00028 0.00001 -0.00045 -0.00017 0.00004 0.00025 0.00029 0.00023 0.00015 -0.00003 -0.00005 0.00001 -0.00006 -0.00002 0.00000 -0.00007 0.00006 -0.00008 -0.00004 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00020 -0.00020 0.00004 -0.00026 -0.00005 -0.00011 0.00028 0.00010 0.00010 0.00010 -0.00026 0.00026 -0.00025 0.00005 0.00052 -0.00039 -0.00042 0.00048 -0.00007 -0.00013 -0.00014 0.00040 -0.00038 -0.00039 0.00019 0.00036 -0.00004 0.00023 -0.00026 -0.00014 0.00023 -0.00002 -0.00002 -0.00030 0.00023 -0.00003 0.00019 -0.00008 -0.00004 0.00014 0.00001 -0.00012 0.00001 -0.00002 -0.00587 -0.00655 -0.00589 0.00167 0.00137 0.00177 0.00153 0.00103 0.00107 0.00129 0.00078 0.00082 0.00120 0.00070 0.00073 -0.00130 -0.00117 -0.00107 -0.00095 -0.00082 -0.00072 -0.00118 -0.00105 -0.00095 0.00017 0.00003 -0.00028 0.00000 -0.00014 -0.00045 0.00033 0.00019 -0.00012 -0.00271 -0.00266 -0.00262 -0.00291 -0.00286 -0.00282 -0.00300 -0.00295 -0.00291 0.00086 0.00111 0.00125 0.00127 0.00152 0.00166 0.00133 0.00159 0.00173 -0.00205 -0.00198 -0.00206 -0.00246 -0.00238 -0.00246 -0.00247 -0.00239 -0.00247 2.80782 1.86895 2.77469 1.88212 2.95004 2.92603 2.95409 2.92720 2.92106 2.10199 2.09731 2.09558 2.09509 2.09511 2.08471 2.08856 2.09151 2.08892 2.91869 2.09409 2.09253 2.09145 2.09036 2.08922 1.91403 1.83221 1.85621 1.93439 1.96118 1.90154 1.91624 1.89348 2.02537 1.90312 1.87770 1.88929 1.90164 1.86005 1.89902 1.92291 1.90674 1.91422 1.91386 1.90704 1.97533 1.92230 1.83757 1.90526 1.92532 1.89595 1.92015 1.94203 1.94640 1.89113 1.88289 1.87918 1.95397 1.91843 1.91913 1.90377 1.90786 1.85813 1.93778 1.93667 1.94502 1.87801 1.88113 1.88253 2.98089 0.88177 -1.21333 -1.22570 0.91239 2.95327 2.94197 0.80386 -1.20691 -1.27687 2.86822 0.85745 0.84487 -1.29324 2.97918 2.80845 -1.37026 0.72392 0.72257 2.82704 -1.36197 -1.34877 0.75570 2.84988 -1.36476 2.77088 0.68885 0.67186 -1.47569 2.72547 2.75740 0.60985 -1.47218 2.93715 0.84109 -1.25748 0.87518 -1.22088 2.96373 -1.20112 2.98600 0.88743 3.07634 0.95764 -1.08246 -1.06147 3.10301 1.06291 0.95472 -1.16398 3.07910 1.03695 -1.05076 3.13418 -3.11911 1.07636 -1.02188 -1.09389 3.10158 1.00334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000025 0.004930 0.001404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.051700e-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 R24 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 5 24 6 25 4 5 6 7 8 10 11 12 13 14 15 16 17 18 9 19 20 21 22 23 1.4857 0.989 1.4685 0.9961 1.5611 1.5483 1.5631 1.5489 1.5457 1.1123 1.1099 1.1089 1.1087 1.1087 1.1032 1.1053 1.1067 1.1055 1.5445 1.1081 1.1073 1.1067 1.1062 1.1056 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 6 4 4 4 5 5 6 3 3 3 8 8 10 1 1 1 3 3 12 2 2 2 3 3 14 3 3 3 16 16 17 4 4 4 9 9 19 8 8 8 21 21 22 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 24 24 24 25 25 25 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 10 10 10 11 11 11 4 4 4 19 19 19 20 20 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 5 5 5 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 12 13 3 14 15 8 10 11 8 10 11 8 10 11 1 12 13 1 12 13 1 12 13 2 14 15 2 14 15 2 14 15 16 17 18 16 17 18 16 17 18 9 19 20 9 19 20 9 19 20 21 22 23 21 22 23 21 22 171.1288 50.8972 -69.1814 -70.3235 52.1979 169.108 168.4745 45.9989 -69.2116 -73.2327 164.2917 49.0812 48.3386 -74.137 170.6525 160.987 -78.443 41.5387 41.4547 162.0247 -77.9936 -77.2115 43.3585 163.3402 -78.2045 158.7578 39.4842 38.4949 -84.5428 156.1836 157.9684 34.9307 -84.3429 168.4416 48.3435 -71.8986 50.3108 -69.7874 169.9705 -68.6472 171.2546 51.0125 176.2124 54.8052 -62.0923 -60.8905 177.7024 60.8049 54.625 -66.7822 176.3203 59.5306 -60.091 179.6931 -178.571 61.8075 -58.4085 -62.5339 177.8446 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,7,8,4,5,6,3,1,2/E:(5,6)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s8;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.505863 0.000000 2.464659 2.457804 0.000000 3.803317 2.967743 1.557729 0.000000 1.421038 2.987142 1.552281 2.525933 0.000000 2.933284 1.420796 1.547735 2.570468 2.540142 0.000000 2.907729 3.779750 1.541668 2.549557 2.493297 2.503666 0.000000 5.070403 3.585108 2.615525 1.533403 3.939564 3.116762 3.125183 0.000000 6.315490 4.657024 3.946028 2.521021 5.041011 4.496863 4.521896 1.522408 0.000000 4.050455 3.963162 2.176891 1.098449 2.719992 3.509291 2.776777 2.150319 2.742015 0.000000 4.051619 2.670043 2.178082 1.098126 2.723160 2.832427 3.491706 2.152769 2.707219 1.753225 0.000000 2.042508 3.994905 2.188821 2.762636 1.096274 3.496209 2.722713 4.210322 5.147440 2.498685 3.064763 0.000000 2.047080 2.713591 2.198376 2.762725 1.095352 2.825244 3.465422 4.217454 5.129781 3.050985 2.502557 1.766948 0.000000 2.604160 2.045268 2.200773 3.531165 2.782631 1.096115 2.753688 4.134507 5.560521 4.352819 3.823665 3.781949 3.170351 0.000000 3.924388 2.040392 2.196362 2.855098 3.503096 1.094456 2.748315 2.821156 4.225281 3.849043 3.250447 4.349336 3.841912 1.752880 0.000000 2.562885 4.094453 2.197695 3.515685 2.727693 2.768545 1.095727 4.148590 5.585973 3.768792 4.343353 3.047802 3.753469 2.565456 3.110212 0.000000 3.301395 4.624437 2.189751 2.771510 2.757830 3.474694 1.095773 3.427478 4.605556 2.548000 3.758951 2.530321 3.761333 3.775543 3.758862 1.769832 0.000000 3.900950 4.072475 2.194814 2.846634 3.470390 2.743878 1.094981 2.842494 4.265779 3.198673 3.854990 3.751707 4.343135 3.079688 2.533393 1.757201 1.769707 0.000000 5.257463 3.113788 2.864109 2.176096 4.277101 2.775304 3.490100 1.094252 2.133483 3.067577 2.529519 4.784637 4.465632 3.791166 2.216012 4.364826 4.067201 3.081391 0.000000 5.281573 4.303275 2.891032 2.173710 4.288291 3.507068 2.816844 1.094650 2.139942 2.495258 3.066724 4.445103 4.800319 4.373025 3.083273 3.839490 3.006865 2.267913 1.766524 0.000000 6.495464 5.363870 4.258370 2.779650 5.168740 5.115814 4.687357 2.170319 1.094756 2.546655 3.052757 5.040079 5.313528 6.139993 4.973648 5.781212 4.510287 4.540806 3.055502 2.497778 0.000000 6.473428 4.459397 4.238011 2.782797 5.158527 4.638798 5.119012 2.170695 1.094654 3.114920 2.513487 5.343501 5.012031 5.733727 4.480900 6.140271 5.277973 4.995046 2.488354 3.060445 1.775155 0.000000 7.200903 5.344838 4.764633 3.473230 5.993473 5.137963 5.169282 2.160787 1.094613 3.741717 3.719172 6.140059 6.129892 6.176188 4.654853 6.210734 5.298031 4.702613 2.458276 2.463243 1.772006 1.771823 0.000000 0.972327 4.172176 3.292516 4.467116 1.943564 3.813107 3.770671 5.841066 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3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13227 0.85955 0.93958 0.90410 0.97514 1.35655 1.13892 0.20760 0.52510 0.40656 1.13227 0.85956 0.94201 0.89364 1.17203 1.16932 1.12963 0.38191 0.41529 0.33814 1.17438 0.81397 0.72778 0.48590 0.85763 0.86704 0.85002 -0.04004 -0.03572 -0.03929 1.17429 0.81416 0.72350 0.63630 0.85395 0.92510 0.88695 0.04154 0.16676 0.15876 1.17436 0.81411 0.74303 0.61891 0.75478 0.95691 0.89564 0.04276 0.29049 0.15916 1.17435 0.81415 0.74051 0.63854 0.97873 0.78381 0.85038 0.26443 0.08141 0.11097 1.17421 0.81426 0.72225 0.71643 0.93774 0.88732 0.90123 0.24272 0.18317 0.19867 1.17424 0.81425 0.72527 0.60106 0.85921 0.93099 0.89054 0.04929 0.21409 0.14701 1.17422 0.81432 0.72597 0.67727 0.88925 0.92353 0.90918 0.15908 0.22814 0.20170 0.51792 0.29523 0.51571 0.27632 0.52346 0.26700 0.52593 0.28112 0.51986 0.25197 0.52197 0.25696 0.51177 0.23936 0.51500 0.27795 0.51604 0.26494 0.52065 0.25119 0.52114 0.26795 0.51587 0.27701 0.51519 0.26835 0.51604 0.26617 0.49860 0.15080 0.49961 0.15670 1.1248 1.6245 1.8058 2.6768 -54.3833 -62.4871 -53.6303 -1.3485 7.3636 0.4494 2.4503 -5.6535 3.2033 -1.3485 7.3636 0.4494 33.3541 9.6857 1.6627 8.8910 -4.6848 18.5671 14.0712 -4.4265 6.5506 1.1315 -1243.6143 -478.4754 -282.4809 15.3875 86.5247 -8.3707 -2.8907 14.4128 3.6204 -276.7608 -235.1439 -112.8015 10.5392 10.4618 3.7865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,7,8,4,5,6,3,1,2/E:(5,6)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s8;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798777 0.000000 2.466802 2.531285 0.000000 3.779859 3.227751 1.561069 0.000000 1.485688 2.804329 1.548257 2.488946 0.000000 2.733000 1.468541 1.563088 2.572339 2.532320 0.000000 3.114567 3.819131 1.548887 2.583885 2.533562 2.525337 0.000000 5.082158 4.176395 2.635248 1.545679 3.916273 3.272450 3.056059 0.000000 6.332445 5.231530 3.989545 2.561222 5.038808 4.606361 4.531426 1.544526 0.000000 4.049269 4.080660 2.192467 1.112339 2.590499 3.513943 2.941224 2.168481 2.793293 0.000000 3.964934 2.830945 2.171749 1.109875 2.766098 2.691734 3.513119 2.176307 2.753699 1.781374 0.000000 2.138832 3.907578 2.186660 2.877526 1.108926 3.480338 2.642100 4.225965 5.270462 2.563178 3.373920 0.000000 2.126928 2.697595 2.186630 2.562358 1.108707 2.921223 3.479935 4.097556 4.959773 2.610875 2.405360 1.808465 0.000000 2.683163 2.122681 2.193506 3.498231 2.975857 1.108696 2.565379 4.091436 5.527557 4.350464 3.765812 3.827642 3.599992 0.000000 3.831209 2.056448 2.203823 2.669435 3.461686 1.103177 2.977780 2.850618 4.105617 3.753425 2.739933 4.338361 3.740019 1.796331 0.000000 2.744055 4.021917 2.189226 3.529473 2.697503 2.832817 1.105258 4.134385 5.621900 3.849571 4.341013 2.780795 3.773198 2.464359 3.496570 0.000000 3.701996 4.694841 2.206116 2.764381 2.875555 3.502213 1.106747 3.175537 4.466622 2.710113 3.816883 2.556787 3.772012 3.654604 3.906181 1.793645 0.000000 4.010248 4.156194 2.208641 2.952161 3.503374 2.709312 1.105453 2.870791 4.379469 3.504124 3.871374 3.720969 4.354723 2.671398 2.773587 1.787013 1.785957 0.000000 5.235797 3.875462 2.859021 2.187477 4.301401 2.938221 3.286652 1.108133 2.175426 3.092025 2.557887 4.815579 4.508666 3.694238 2.190827 4.260343 3.710794 2.838341 0.000000 5.331179 4.882831 2.913657 2.187000 4.208284 3.749409 2.746205 1.107321 2.177689 2.507237 3.095686 4.302484 4.618269 4.348481 3.418557 3.834270 2.628520 2.420590 1.774767 0.000000 6.531391 5.812418 4.313591 2.822875 5.124025 5.218466 4.794143 2.199368 1.106745 2.598609 3.096214 5.146055 5.008227 6.135300 4.902168 5.878000 4.488923 4.817661 3.104011 2.547315 0.000000 6.454712 4.991932 4.276748 2.825930 5.203856 4.665000 5.122373 2.197993 1.106163 3.174408 2.560920 5.587530 4.911652 5.684937 4.132679 6.163533 5.199491 5.037253 2.538209 3.104054 1.785825 0.000000 7.245051 6.047452 4.826301 3.528189 6.006853 5.319979 5.153639 2.203691 1.105579 3.802666 3.780259 6.226756 6.007475 6.156997 4.662315 6.246967 5.080983 4.791588 2.523258 2.521357 1.787311 1.787770 0.000000 0.989001 3.580587 3.328823 4.509594 2.042985 3.701133 3.911714 5.896500 7.067264 4.598838 4.643427 2.360741 2.457825 3.645075 4.797012 3.466175 4.329593 4.879513 6.139065 6.129900 7.158460 7.168688 8.025135 0.000000 2.089636 0.996062 2.746323 3.702076 2.512956 1.976208 3.939752 4.846081 5.953559 4.378764 3.398899 3.597432 2.454984 2.285410 2.852807 3.913372 4.780561 4.467528 4.673425 5.448799 6.416158 5.769728 6.827028 2.748944 0.000000 2.4201948 0.8950527 0.8073322 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3627 LenP2D= 12859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.38D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -425.926210040154 -425.994329878757 -0.068119838603 -426.197146579501 -0.202816700744 -426.201875000779 -0.004728421278 -426.204486307432 -0.002611306653 -426.204511526263 -0.000025218831 -426.204515747135 -0.000004220872 -426.204391225507 0.000124521628 -426.204391531421 -0.000000305913 -426.204391543631 -0.000000012210 -426.204391611675 -0.000000068045 -426.204391612217 -0.000000000542 -426.204391612306 -0.000000000089 -426.204391612319 -0.000000000013 -426.204391612 14 4.245613778505e+02 -2.011039349446e+03 6.523575964897e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29227358. IVT= 64960 IEndB= 64960 NGot= 4160749568 MDV= 4132533353 LenX= 4132533353 LenY= 4132518028 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.42519300e-01 6.39140758e-01 7.10461320e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019867088 -0.006286268 -0.026463327 -0.017053039 -0.026241480 0.009953409 0.006563029 0.009843479 -0.003891358 0.007792471 -0.002893224 -0.003229254 -0.021701952 0.000026808 0.007148172 0.005190454 0.014975291 -0.008757675 -0.000176399 -0.000810396 -0.003753635 0.002502899 -0.000144672 0.002806058 -0.004300795 0.000138629 -0.000564305 0.000368426 0.007815815 0.002895342 -0.000047105 -0.006561511 0.003727099 -0.010823655 0.008637672 0.004446871 -0.008886664 -0.008834482 0.009665629 0.008312696 0.008470046 -0.005209175 -0.007053047 -0.000694424 -0.000842519 0.006408536 -0.000610154 0.000198797 -0.001511553 0.005986269 0.003071819 -0.005654622 -0.000818678 -0.004186589 0.002680168 -0.006101337 -0.004310545 0.001201730 0.004930361 -0.006423729 -0.001846822 0.006043168 0.004449585 -0.000651063 -0.004802120 0.005301040 -0.007209281 -0.000744109 -0.002677508 0.014804498 0.002356737 0.006300020 0.011224002 -0.003681420 0.010345776 0.026463327 0.008249486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -426.216885340779 -426.216923728106 -0.000038387327 -426.216923433905 0.000000294201 -426.216901421476 0.000022012429 -426.216901554406 -0.000000132931 -426.216901545716 0.000000008690 -426.216901570703 -0.000000024987 -426.216901571147 -0.000000000444 -426.216901571183 -0.000000000036 -426.216901571176 0.000000000007 -426.216901571 10 4.240186856154e+02 -2.003091968296e+03 6.487504471219e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29226305. IVT= 64960 IEndB= 64960 NGot= 4160749568 MDV= 4132533353 LenX= 4132533353 LenY= 4132518028 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= 7503 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 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 -18.774352 -18.733903 -9.946005 -9.923558 -9.909814 -9.887839 -9.886872 -9.879972 -9.878623 -0.937277 -0.900761 -0.742067 -0.686689 -0.619059 -0.604085 -0.593769 -0.526970 -0.483302 -0.463637 -0.424304 -0.420160 -0.402317 -0.395878 -0.370337 -0.354546 -0.341356 -0.332120 -0.322423 -0.319773 -0.306561 -0.293187 -0.279789 -0.277339 -0.270555 -0.254744 -0.228508 -0.197352 0.020627 0.083648 0.086072 0.089194 0.103646 0.115416 0.119341 0.133059 0.137907 0.145651 0.149460 0.155661 0.165930 0.177528 0.179760 0.188346 0.193103 0.199303 0.208955 0.215193 0.221676 0.229873 0.233459 0.260975 0.274524 0.285846 0.295412 0.312025 0.333982 0.347232 0.355483 0.368330 0.373649 0.395288 0.403956 0.423100 0.435228 0.440051 0.454383 0.481284 0.521302 0.525668 0.571998 0.583852 0.628606 0.657090 0.684386 0.725275 0.797194 0.827715 0.860396 0.882713 0.897472 0.936860 0.951191 0.968618 0.979036 1.010600 1.030523 1.054408 1.065715 1.074017 1.099419 1.107626 1.121814 1.145348 1.173752 1.197651 1.242471 1.251375 1.282386 1.310395 1.337625 1.444353 1.639534 1.762391 22.460166 22.562267 22.597346 22.624955 22.651833 22.678057 22.702443 41.468001 41.533339 29.119274 29.118732 15.959142 15.959125 15.959202 15.958642 15.957573 15.956415 15.957632 2.518630 2.564872 1.418963 1.399104 1.443549 1.454277 1.546174 1.386893 1.378695 1.569589 1.073798 1.384327 0.973797 1.264773 1.152284 1.085483 1.231847 1.273384 1.474130 1.207403 1.279131 1.657711 1.197928 1.419520 1.501249 1.822292 2.187389 2.196413 1.454751 1.684036 1.335464 1.133637 1.357577 1.117272 1.189630 1.177610 0.998220 1.425137 1.282305 1.219798 1.298478 1.308099 1.127140 1.153733 1.343204 1.447557 1.322410 1.370957 1.492205 1.287828 1.276367 1.412660 1.395102 1.194658 1.364231 1.354484 1.458421 2.031637 1.861385 1.724596 1.707019 1.493862 2.358416 1.979108 2.105450 2.588093 2.061357 1.820564 2.162234 2.248705 2.064100 1.750128 2.298608 2.447650 2.286101 2.347889 2.861165 2.701888 3.219829 3.061996 3.103450 2.900587 2.975640 2.915512 2.939026 2.898610 2.939391 2.574609 2.717562 2.652436 2.697513 2.563571 2.617363 2.604633 2.670466 2.737508 2.668850 2.795554 2.957331 3.108037 2.761182 3.001928 4.578321 4.836163 57.409750 57.408248 57.398153 57.399481 57.397707 57.384642 57.376278 105.851964 105.848298 4.240186856154D+02 PT757.800S 2017-05-31T00:23:26.000+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 25 O O C C C C C C C H H H H H H H H H H H H H H H H -0.445375 -0.433804 0.338322 -0.381313 -0.450150 -0.437274 -0.778013 -0.405944 -0.702673 0.186847 0.207965 0.209539 0.192949 0.228171 0.221070 0.248872 0.207044 0.219016 0.228168 0.210916 0.207122 0.216459 0.217792 0.350603 0.343691 0.00000 -9.88784 -9.88687 -9.87997 -9.87862 -0.93728 -0.90076 -0.74207 -0.68669 -0.61906 -0.60409 -0.59377 -0.52697 -0.48330 -0.46364 -0.42430 -0.42016 -0.40232 -0.39588 -0.37034 -0.35455 -0.34136 -0.33212 -0.32242 -0.31977 -0.30656 -0.29319 -0.27979 -0.27734 -0.27056 -0.25474 -0.22851 -0.19735 0.02063 0.08365 0.08607 0.08919 0.10365 0.11542 0.11934 0.13306 0.13791 0.14565 0.14946 0.15566 0.16593 0.17753 0.17976 0.18835 0.19310 0.19930 0.20895 0.21519 0.22168 0.22987 0.23346 0.26097 0.27452 0.28585 0.29541 0.31202 0.33398 0.34723 0.35548 0.36833 0.37365 0.39529 0.40396 0.42310 0.43523 0.44005 0.45438 0.48128 0.52130 0.52567 0.57200 0.58385 0.62861 0.65709 0.68439 0.72527 0.79719 0.82772 0.86040 0.88271 0.89747 0.93686 0.95119 0.96862 0.97904 1.01060 1.03052 1.05441 1.06572 1.07402 1.09942 1.10763 1.12181 1.14535 1.17375 1.19765 1.24247 1.25137 1.28239 1.31039 1.33763 1.44435 1.63953 1.76239 22.46017 22.56227 22.59735 22.62496 22.65183 22.67806 22.70244 41.46800 41.53334 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 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 -18.77435 -18.73390 -9.94600 -9.92356 -9.90981 -9.88784 -9.88687 -9.87997 -9.87862 -0.93728 -0.90076 -0.74207 -0.68669 -0.61906 -0.60409 -0.59377 -0.52697 -0.48330 -0.46364 -0.42430 -0.42016 -0.40232 -0.39588 -0.37034 -0.35455 -0.34136 -0.33212 -0.32242 -0.31977 -0.30656 -0.29319 -0.27979 -0.27734 -0.27056 -0.25474 -0.22851 -0.19735 0.02063 0.08365 0.08607 0.08919 0.10365 0.11542 0.11934 0.13306 0.13791 0.14565 0.14946 0.15566 0.16593 0.17753 0.17976 0.18835 0.19310 0.19930 0.20895 0.21519 0.22168 0.22987 0.23346 0.26097 0.27452 0.28585 0.29541 0.31202 0.33398 0.34723 0.35548 0.36833 0.37365 0.39529 0.40396 0.42310 0.43523 0.44005 0.45438 0.48128 0.52130 0.52567 0.57200 0.58385 0.62861 0.65709 0.68439 0.72527 0.79719 0.82772 0.86040 0.88271 0.89747 0.93686 0.95119 0.96862 0.97904 1.01060 1.03052 1.05441 1.06572 1.07402 1.09942 1.10763 1.12181 1.14535 1.17375 1.19765 1.24247 1.25137 1.28239 1.31039 1.33763 1.44435 1.63953 1.76239 22.46017 22.56227 22.59735 22.62496 22.65183 22.67806 22.70244 41.46800 41.53334 0.58059 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12403 0.03184 0.01958 -0.01298 0.02280 0.01491 0.00168 0.00716 -0.01612 0.01610 0.00894 0.01139 -0.00505 -0.00098 0.01578 -0.00140 0.00740 0.00326 0.02677 -0.00094 -0.00309 0.02709 -0.00131 0.00736 -0.01552 0.01162 -0.00030 0.00151 0.05436 -0.01268 0.01029 0.00737 0.00610 -0.00196 -0.01781 0.01095 0.00675 0.00458 0.00036 -0.00399 0.00273 -0.00544 -0.00185 -0.00620 -0.00719 0.00928 -0.00094 0.00136 0.00062 -0.00710 -0.00435 -0.00165 0.00705 -0.00110 0.00328 -0.00922 0.01091 0.00430 0.00946 0.00330 0.00828 0.00010 0.00050 -0.00478 -0.00374 0.00179 0.00480 -0.00051 0.00345 0.01434 -0.01440 0.00444 0.00500 -0.00415 0.00666 0.00942 0.00569 0.00613 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-0.14251 -0.01192 0.01326 -0.00288 0.02576 -0.00774 -0.02619 0.02388 0.00786 -0.04823 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13234 0.85953 0.94040 0.92278 0.96693 1.28562 1.18410 0.23286 0.51488 0.44432 1.13235 0.85949 0.94515 0.90867 1.09522 1.16629 1.17665 0.30706 0.44057 0.41844 1.17440 0.81397 0.73018 0.46260 0.85714 0.86170 0.84732 -0.02982 -0.05245 -0.07203 1.17432 0.81417 0.72223 0.65375 0.85152 0.92043 0.87780 0.05173 0.20499 0.16133 1.17446 0.81412 0.74232 0.65845 0.72129 0.93236 0.91234 0.05714 0.26536 0.17958 1.17443 0.81415 0.73985 0.65454 0.94279 0.80471 0.82767 0.22744 0.10104 0.12687 1.17425 0.81429 0.72224 0.72908 0.92793 0.88568 0.89407 0.24918 0.20022 0.19792 1.17429 0.81427 0.72359 0.61252 0.85179 0.91983 0.88329 0.04681 0.20229 0.14475 1.17426 0.81435 0.72414 0.69141 0.87998 0.91720 0.90179 0.16016 0.23063 0.20237 0.51338 0.30047 0.51106 0.26942 0.51656 0.27642 0.51489 0.25405 0.51521 0.27582 0.51856 0.27377 0.50914 0.25348 0.51103 0.28074 0.51170 0.26292 0.51531 0.28470 0.51613 0.27238 0.51086 0.28284 0.51066 0.27456 0.51132 0.27260 0.48770 0.15694 0.47712 0.16388 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C H H H H H H H H H H H H H H H H -0.483774 -0.449893 0.407004 -0.432260 -0.457427 -0.413484 -0.794839 -0.373445 -0.696291 0.186156 0.219524 0.207021 0.231059 0.208977 0.207669 0.237380 0.208233 0.225377 0.199996 0.211495 0.206302 0.214784 0.216080 0.355352 0.359004 0.00000 3.11074879e-01 1.11989910e+00 4.42854291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7907 2.8465 1.1256 3.1614 -51.7826 -64.3456 -54.6879 2.7261 6.0475 2.1297 5.1561 -7.4069 2.2508 2.7261 6.0475 2.1297 40.6905 20.2196 -1.4416 -0.1091 0.7897 16.8415 11.9095 -1.3258 -0.1424 1.8071 -1248.3692 -482.8062 -291.7802 65.4948 75.4189 69.9273 17.3216 4.1612 13.4841 -287.1011 -247.0751 -118.1225 9.0014 2.1464 20.3465 0 -426.2169016 8.31E-9 3.295E-5 3.8334361,-5.5068525,1.6734164,2.0268188,4.4961682,1.5834052 C01 [X(C7H16O2)] 0.3110749 1.1198991 0.4428543 @ 0.000043636 -0.000043993 0.000107469 0.000040601 0.000057501 -0.000011081 -0.000049612 0.000010677 0.000022107 0.000007487 0.000026475 -0.000007951 0.000006267 -0.000004345 -0.000061419 0.000018719 -0.000120225 -0.000004503 -0.000012492 0.000043221 -0.000048230 -0.000032052 0.000054917 -0.000014791 0.000006259 -0.000009317 0.000004238 0.000001274 -0.000017546 0.000008834 0.000016161 -0.000001895 -0.000017308 0.000038512 0.000002345 0.000047401 0.000010398 -0.000006871 -0.000007272 -0.000004004 0.000031833 -0.000004361 0.000009674 -0.000021078 0.000020302 -0.000012473 0.000015979 0.000013358 0.000000038 0.000007732 -0.000011802 0.000004931 -0.000016759 0.000010759 0.000018688 -0.000025232 0.000017972 -0.000009538 -0.000030394 -0.000015775 0.000008196 -0.000011930 0.000009192 -0.000014365 -0.000003261 0.000004231 0.000003797 -0.000000672 0.000009299 0.000006837 0.000056716 -0.000058947 -0.000106939 0.000006123 -0.000011723 116.0737 AuxInfo=1/0/N:9,7,8,4,5,6,3,1,2/E:(5,6)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s8;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000066220 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,7,8,4,5,6,3,1,2/E:(5,6)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s8;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29912.inp" -scrdir="/scratch/" chk=000066220-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 000066220 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 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000191 0.000058 0.022515 0.008910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.054491e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 504.1059554153 122 280 122 37 37 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,7,8,4,5,6,3,1,2/E:(5,6)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s8;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798777 0.000000 2.466802 2.531285 0.000000 3.779859 3.227751 1.561069 0.000000 1.485687 2.804329 1.548257 2.488946 0.000000 2.733001 1.468541 1.563088 2.572339 2.532320 0.000000 3.114567 3.819131 1.548887 2.583885 2.533561 2.525337 0.000000 5.082158 4.176395 2.635248 1.545680 3.916274 3.272450 3.056060 0.000000 6.332445 5.231529 3.989544 2.561222 5.038808 4.606360 4.531426 1.544525 0.000000 4.049269 4.080660 2.192467 1.112338 2.590499 3.513943 2.941224 2.168481 2.793292 0.000000 3.964934 2.830945 2.171749 1.109875 2.766099 2.691734 3.513119 2.176307 2.753699 1.781374 0.000000 2.138832 3.907578 2.186660 2.877526 1.108926 3.480338 2.642100 4.225965 5.270462 2.563178 3.373920 0.000000 2.126928 2.697594 2.186630 2.562358 1.108708 2.921223 3.479935 4.097556 4.959772 2.610875 2.405360 1.808466 0.000000 2.683163 2.122681 2.193506 3.498231 2.975857 1.108696 2.565379 4.091436 5.527556 4.350463 3.765812 3.827642 3.599992 0.000000 3.831209 2.056447 2.203823 2.669435 3.461686 1.103176 2.977780 2.850619 4.105617 3.753426 2.739933 4.338361 3.740019 1.796331 0.000000 2.744055 4.021917 2.189226 3.529473 2.697503 2.832817 1.105258 4.134386 5.621900 3.849572 4.341013 2.780796 3.773198 2.464358 3.496570 0.000000 3.701996 4.694841 2.206115 2.764380 2.875554 3.502212 1.106747 3.175537 4.466621 2.710112 3.816883 2.556787 3.772012 3.654604 3.906181 1.793645 0.000000 4.010248 4.156194 2.208641 2.952161 3.503374 2.709312 1.105453 2.870792 4.379469 3.504124 3.871375 3.720968 4.354724 2.671398 2.773588 1.787012 1.785957 0.000000 5.235796 3.875462 2.859021 2.187477 4.301401 2.938221 3.286651 1.108133 2.175426 3.092025 2.557886 4.815578 4.508666 3.694238 2.190827 4.260342 3.710793 2.838341 0.000000 5.331179 4.882830 2.913656 2.187000 4.208284 3.749409 2.746206 1.107320 2.177688 2.507236 3.095685 4.302484 4.618269 4.348482 3.418557 3.834270 2.628520 2.420591 1.774766 0.000000 6.531391 5.812418 4.313591 2.822875 5.124026 5.218466 4.794143 2.199368 1.106745 2.598610 3.096214 5.146055 5.008228 6.135300 4.902169 5.878000 4.488923 4.817662 3.104011 2.547315 0.000000 6.454711 4.991932 4.276747 2.825930 5.203857 4.664999 5.122373 2.197992 1.106163 3.174407 2.560919 5.587530 4.911652 5.684937 4.132679 6.163533 5.199491 5.037254 2.538209 3.104053 1.785825 0.000000 7.245050 6.047452 4.826300 3.528189 6.006853 5.319979 5.153639 2.203691 1.105579 3.802666 3.780258 6.226755 6.007475 6.156997 4.662315 6.246967 5.080983 4.791588 2.523258 2.521356 1.787310 1.787769 0.000000 0.989001 3.580587 3.328823 4.509594 2.042985 3.701133 3.911714 5.896501 7.067264 4.598839 4.643427 2.360741 2.457825 3.645074 4.797012 3.466175 4.329593 4.879513 6.139065 6.129900 7.158460 7.168688 8.025134 0.000000 2.089636 0.996062 2.746323 3.702076 2.512956 1.976208 3.939752 4.846081 5.953558 4.378764 3.398899 3.597432 2.454983 2.285411 2.852807 3.913373 4.780561 4.467529 4.673424 5.448799 6.416158 5.769728 6.827027 2.748945 0.000000 C7H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,7,8,4,5,6,3,1,2/E:(5,6)(8,9)/rA:25OOCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s4;s8;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.4201949 0.8950528 0.8073323 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= 3741 NPrTT= 18382 LenC2= 3627 LenP2D= 12859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.38D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -425.961532821159 -426.023761027544 -0.062228206385 -426.208880056398 -0.185119028853 -426.213875780105 -0.004995723708 -426.216753983478 -0.002878203373 -426.216782718548 -0.000028735070 -426.216786721769 -0.000004003221 -426.216908325375 -0.000121603605 -426.216908427068 -0.000000101694 -426.216908530641 -0.000000103573 -426.216908567184 -0.000000036543 -426.216908568283 -0.000000001098 -426.216908568338 -0.000000000055 -426.216908568340 -0.000000000002 -426.216908568 14 4.240187537719e+02 -2.003092210281e+03 6.487505925251e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29226269. IVT= 64924 IEndB= 64924 NGot= 402653184 MDV= 374437005 LenX= 374437005 LenY= 374421680 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29229744. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.03D-15 1.28D-09 XBig12= 7.19D+01 1.89D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.03D-15 1.28D-09 XBig12= 5.84D+00 4.35D-01. 75 vectors produced by pass 2 Test12= 4.03D-15 1.28D-09 XBig12= 8.53D-03 1.69D-02. 75 vectors produced by pass 3 Test12= 4.03D-15 1.28D-09 XBig12= 1.31D-06 1.08D-04. 28 vectors produced by pass 4 Test12= 4.03D-15 1.28D-09 XBig12= 4.35D-11 6.18D-07. 3 vectors produced by pass 5 Test12= 4.03D-15 1.28D-09 XBig12= 1.97D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 331 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.472 -1.382 77.061 -2.024 -0.103 76.275 133.476 -0.203 125.282 -2.923 0.614 122.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT664.700S 2017-05-31T00:27:35.000+02:00 -18.77435 -18.73389 -9.94601 -9.92355 -9.90982 -9.88784 -9.88687 -9.87997 -9.87862 -0.93727 -0.90075 -0.74207 -0.68669 -0.61906 -0.60408 -0.59377 -0.52697 -0.48330 -0.46364 -0.42430 -0.42016 -0.40232 -0.39588 -0.37034 -0.35455 -0.34135 -0.33212 -0.32242 -0.31977 -0.30656 -0.29319 -0.27979 -0.27734 -0.27056 -0.25474 -0.22850 -0.19734 0.02063 0.08365 0.08607 0.08920 0.10365 0.11542 0.11934 0.13306 0.13791 0.14565 0.14946 0.15567 0.16594 0.17753 0.17976 0.18835 0.19311 0.19930 0.20896 0.21520 0.22168 0.22989 0.23346 0.26098 0.27453 0.28584 0.29542 0.31203 0.33399 0.34723 0.35548 0.36833 0.37365 0.39528 0.40395 0.42311 0.43523 0.44006 0.45439 0.48129 0.52130 0.52566 0.57201 0.58385 0.62860 0.65710 0.68439 0.72528 0.79720 0.82772 0.86040 0.88271 0.89747 0.93686 0.95119 0.96863 0.97904 1.01060 1.03052 1.05441 1.06572 1.07402 1.09942 1.10763 1.12182 1.14535 1.17376 1.19765 1.24247 1.25138 1.28238 1.31037 1.33763 1.44436 1.63953 1.76239 22.46017 22.56227 22.59735 22.62496 22.65183 22.67806 22.70244 41.46801 41.53335 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C H H H H H H H H H H H H H H H H -0.483772 -0.449919 0.406760 -0.432028 -0.457459 -0.413370 -0.794792 -0.373534 -0.696273 0.186131 0.219505 0.207041 0.231076 0.208968 0.207642 0.237397 0.208221 0.225385 0.199999 0.211507 0.206295 0.214780 0.216078 0.355349 0.359014 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.128424 -0.090905 0.406760 -0.026393 -0.019342 0.003240 -0.123789 0.037971 -0.059119 0.00000 1.81326960e-01 -1.07832197e+00 -5.92853688e-01 9.64719244e+01 -1.38188446e+00 7.70608570e+01 -2.02435090e+00 -1.02791906e-01 7.62751562e+01 -13.4257 0.0010 0.0011 0.0013 5.4631 17.4546 71.0864 94.4907 128.2096 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 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