Gaussian 09 GINC-KIMIK2070 CBGUSER 000181887 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 88.06360000000001 0 1 AuxInfo=1/0/N:7,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13OC3C3C3C3C3C3HHHHHH/rB:;s2;s1s2;s1s3;s2;s6;s3;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14942.inp" -scrdir="/scratch/" chk=000181887.chk nprocshared=4 mem=3GB #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 000181887 1 2 3 4 5 6 7 8 9 10 11 12 13 16 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 2 3 3 4 5 6 6 7 7 4 5 3 4 6 5 8 9 10 7 11 12 13 1.3951 1.4003 1.4504 1.3791 1.4548 1.3677 1.0723 1.0654 1.0661 1.3353 1.0951 1.0804 1.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 4 2 2 5 1 1 2 1 1 3 2 2 7 6 6 12 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 5 4 6 6 5 8 8 2 9 9 3 10 10 7 11 11 12 13 13 105.9475 106.1967 127.4257 126.3777 106.8554 124.9751 128.1695 110.5131 113.4652 136.0216 110.4872 113.1329 136.3799 124.3929 114.6295 120.9776 122.9885 123.8814 113.1301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 4 4 6 6 3 3 6 6 3 3 4 4 2 2 8 8 2 2 11 11 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 6 4 4 5 5 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 2 9 3 10 5 8 5 8 1 9 1 9 7 11 7 11 1 10 1 10 12 13 12 13 -0.0142 -179.9964 0.0105 -179.99 -0.0056 179.9776 -179.9949 -0.0117 0.0123 179.9889 -179.9982 -0.0217 -0.8906 179.1237 179.1221 -0.8636 -0.0031 179.9976 -179.9856 0.0151 -179.9942 -0.0116 -0.0093 179.9732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 66 100 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1458 LenP2D= 5684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 1.80D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01335 0.01648 0.01791 0.01950 0.02099 0.02174 0.02233 0.02347 0.02944 0.02945 0.10087 0.16000 0.16000 0.16005 0.16061 0.16279 0.22112 0.23240 0.24248 0.28923 0.34251 0.35908 0.35968 0.36978 0.37743 0.37852 0.38008 0.40050 0.42337 0.44718 0.47921 0.52134 0.59342 RFO step: Lambda=-1.18260574D-06. 1 2 0.00119993 0.00000070 0.00000059 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.65405 2.66679 2.75908 2.63024 2.76727 2.60518 2.05664 2.05377 2.05263 2.57502 2.07762 2.06849 2.07212 1.85295 1.84737 2.24536 2.19046 1.87347 2.20891 2.20080 1.93011 2.01945 2.33362 1.92087 2.01561 2.34670 2.19630 2.01848 2.06841 2.11493 2.13126 2.03700 -0.00040 -3.14152 0.00008 -3.14121 -0.00047 3.14081 3.14131 -0.00060 0.00054 3.14155 -3.14124 -0.00023 -0.00420 3.13739 3.13762 -0.00398 0.00024 3.14145 -3.14104 0.00017 3.14145 -0.00023 -0.00014 3.14137 -0.00035 -0.00029 -0.00017 0.00019 0.00025 0.00019 -0.00009 -0.00014 -0.00012 0.00012 -0.00007 -0.00008 -0.00021 -0.00008 -0.00017 0.00013 0.00004 -0.00006 0.00011 -0.00005 0.00020 -0.00013 -0.00007 0.00011 -0.00015 0.00004 0.00007 -0.00015 0.00007 0.00010 0.00001 -0.00011 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00002 0.00004 0.00018 0.00004 0.00005 0.00006 0.00005 -0.00003 0.00000 0.00009 0.00008 -0.00009 0.00000 -0.00017 0.00017 -0.00007 -0.00027 0.00034 0.00005 -0.00026 0.00021 0.00011 -0.00024 0.00013 0.00000 -0.00013 0.00013 0.00027 0.00018 -0.00045 0.00002 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00018 -0.00018 -0.00020 -0.00019 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00083 -0.00063 -0.00035 0.00030 0.00037 0.00030 -0.00032 -0.00045 -0.00038 0.00025 -0.00022 -0.00034 -0.00068 -0.00027 -0.00057 0.00074 -0.00017 0.00001 0.00097 -0.00099 0.00063 -0.00012 -0.00051 0.00019 -0.00037 0.00017 0.00032 -0.00061 0.00029 0.00017 -0.00023 0.00006 0.00068 0.00004 -0.00004 -0.00034 0.00095 0.00070 0.00050 0.00025 -0.00101 -0.00021 -0.00057 0.00022 0.00187 0.00196 0.00134 0.00143 -0.00056 -0.00019 -0.00031 0.00006 0.00016 0.00015 0.00007 0.00005 -0.00078 -0.00063 -0.00033 0.00033 0.00055 0.00034 -0.00027 -0.00039 -0.00032 0.00022 -0.00021 -0.00025 -0.00060 -0.00036 -0.00057 0.00057 0.00000 -0.00005 0.00070 -0.00065 0.00068 -0.00038 -0.00030 0.00030 -0.00061 0.00030 0.00033 -0.00075 0.00042 0.00044 -0.00006 -0.00038 0.00070 0.00004 -0.00004 -0.00034 0.00099 0.00069 0.00052 0.00023 -0.00104 -0.00022 -0.00059 0.00022 0.00169 0.00178 0.00114 0.00124 -0.00059 -0.00022 -0.00029 0.00008 0.00016 0.00014 0.00006 0.00004 2.65328 2.66616 2.75875 2.63057 2.76782 2.60552 2.05637 2.05338 2.05231 2.57524 2.07740 2.06823 2.07152 1.85259 1.84680 2.24593 2.19045 1.87342 2.20961 2.20015 1.93079 2.01907 2.33333 1.92118 2.01500 2.34701 2.19662 2.01773 2.06883 2.11537 2.13120 2.03662 0.00030 -3.14148 0.00004 -3.14154 0.00052 3.14150 -3.14135 -0.00037 -0.00050 3.14132 3.14135 0.00000 -0.00251 3.13917 3.13876 -0.00274 -0.00035 3.14124 -3.14134 0.00025 -3.14158 -0.00010 -0.00008 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000112 0.003603 0.001200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.092759e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 2 3 3 4 5 6 6 7 7 4 5 3 4 6 5 8 9 10 7 11 12 13 1.4045 1.4112 1.46 1.3919 1.4644 1.3786 1.0883 1.0868 1.0862 1.3626 1.0994 1.0946 1.0965 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 3 3 4 2 2 5 1 1 2 1 1 3 2 2 7 6 6 12 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 5 4 6 6 5 8 8 2 9 9 3 10 10 7 11 11 12 13 13 106.1661 105.8466 128.6494 125.504 107.3421 126.5613 126.0966 110.5872 115.706 133.7068 110.058 115.4859 134.4561 125.8385 115.6503 118.5112 121.1765 122.1119 116.7116 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 5 5 4 4 4 4 6 6 3 3 6 6 3 3 4 4 2 2 8 8 2 2 11 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 6 6 6 4 4 5 5 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 2 9 3 10 5 8 5 8 1 9 1 9 7 11 7 11 1 10 1 10 12 13 12 -0.0228 -179.996 0.0048 -179.978 -0.027 179.9551 -180.0162 -0.0342 0.0307 179.9974 180.0204 -0.013 -0.2405 179.7591 179.7722 -0.2281 0.0137 179.992 -179.9684 0.0098 -180.0083 -0.0134 -0.0079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.06360000000001 AuxInfo=1/0/N:7,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13OC3C3C3C3C3C3HHHHHH/rB:;s2;s1s2;s1s3;s2;s6;s3;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 2.279610 0.000000 2.274181 1.450415 0.000000 1.395096 1.379101 2.263077 0.000000 1.400279 2.263762 1.367675 2.231717 0.000000 3.687514 1.454830 2.604802 2.529508 3.678539 0.000000 4.737078 2.468634 3.091004 3.749204 4.392200 1.335287 0.000000 3.315901 2.244187 1.072250 3.294579 2.198364 2.962152 2.966907 0.000000 2.065228 2.269744 3.324547 1.065431 3.202747 3.039439 4.360128 4.341971 0.000000 2.066468 3.326141 2.262335 3.200205 1.066091 4.724887 5.352048 2.804152 4.083681 0.000000 4.079836 2.154892 3.522705 2.731612 4.400938 1.095062 2.118341 4.017143 2.840881 5.466941 0.000000 5.740067 3.460536 4.171406 4.652510 5.466116 2.126350 1.080443 4.000329 5.122468 6.432160 2.487401 0.000000 4.877249 2.776019 2.854743 4.152468 4.222200 2.135128 1.080410 2.367646 4.942622 5.055448 3.102635 1.803258 0.000000 7.8256144 1.9575728 1.5658942 -9.90741 -9.89239 -1.02423 -0.75620 -0.69859 -0.67635 -0.56975 -0.52599 -0.51339 -0.47163 -0.41278 -0.39743 -0.39651 -0.38314 -0.36084 -0.32051 -0.31317 -0.29182 -0.22919 -0.20025 -0.05189 -0.02473 0.06786 0.07811 0.10279 0.11203 0.12080 0.13391 0.14421 0.15953 0.18673 0.22261 0.24975 0.25800 0.26121 0.27013 0.30018 0.30167 0.31477 0.33262 0.35135 0.36748 0.38064 0.40013 0.40466 0.41437 0.42830 0.43693 0.45294 0.49827 0.57476 0.60308 0.64735 0.67876 0.69934 0.71359 0.83505 0.84849 0.90037 0.91586 0.94945 0.99070 1.02282 1.11419 1.14863 1.19273 1.25054 1.34285 1.36270 1.64701 22.30304 22.46302 22.51704 22.62593 22.69363 22.73264 41.46266 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 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 -18.82959 -9.95286 -9.94930 -9.91707 -9.91304 -9.90741 -9.89239 -1.02423 -0.75620 -0.69859 -0.67635 -0.56975 -0.52599 -0.51339 -0.47163 -0.41278 -0.39743 -0.39651 -0.38314 -0.36084 -0.32051 -0.31317 -0.29182 -0.22919 -0.20025 -0.05189 -0.02473 0.06786 0.07811 0.10279 0.11203 0.12080 0.13391 0.14421 0.15953 0.18673 0.22261 0.24975 0.25800 0.26121 0.27013 0.30018 0.30167 0.31477 0.33262 0.35135 0.36748 0.38064 0.40013 0.40466 0.41437 0.42830 0.43693 0.45294 0.49827 0.57476 0.60308 0.64735 0.67876 0.69934 0.71359 0.83505 0.84849 0.90037 0.91586 0.94945 0.99070 1.02282 1.11419 1.14863 1.19273 1.25054 1.34285 1.36270 1.64701 22.30304 22.46302 22.51704 22.62593 22.69363 22.73264 41.46266 0.58054 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.12073 0.04149 0.02761 0.01694 0.00571 0.03561 -0.01375 -0.01362 -0.01511 0.00926 0.00103 0.00198 -0.01247 -0.03720 -0.01118 -0.00032 0.00003 0.00001 -0.00002 0.00001 0.00023 0.05798 0.01004 -0.02785 -0.00560 -0.02813 -0.00140 -0.00118 -0.00440 0.00698 0.00729 0.00025 0.00619 -0.00089 0.00005 0.00010 0.00009 -0.01688 0.01261 0.00486 0.00021 0.00031 -0.00113 0.02294 0.00230 0.00513 0.00003 -0.00055 -0.00167 -0.02086 0.00645 0.00851 0.00407 -0.00007 0.02884 0.00379 0.00323 0.00487 0.00174 -0.00106 0.00041 -0.00866 -0.00012 0.02510 -0.01703 0.00151 0.00628 0.14561 0.00107 0.00067 0.00045 0.00067 0.00092 -0.00058 -1.73069 0.45928 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.16041 0.05564 0.03709 0.02275 0.00762 0.04814 -0.01837 -0.01827 -0.02033 0.01247 0.00139 0.00260 -0.01673 -0.05004 -0.01499 -0.00043 0.00004 0.00002 -0.00003 0.00001 0.00031 0.07763 0.01405 -0.03661 -0.00798 -0.03767 -0.00265 -0.00126 -0.00549 0.00956 0.00978 0.00032 0.00883 -0.00132 0.00015 0.00060 0.00012 -0.02328 0.01948 0.00686 0.00026 0.00252 -0.00129 0.03412 0.00060 0.00707 0.00001 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0.00255 0.01933 -0.01218 -0.00442 -0.00127 0.00173 -0.00004 0.00140 0.00034 -0.00189 0.00057 -0.00113 0.00268 0.00055 -0.00264 -0.01765 -0.01463 0.02589 -0.00111 -0.00566 0.03426 0.08735 -0.05740 -0.00605 0.01469 0.09955 -0.04814 -0.14332 -0.00140 -0.00026 -0.00008 0.00154 0.00242 -0.00241 0.10725 -0.44566 0.18716 -0.46568 -0.31254 -1.05383 0.36398 0.37357 -1.21320 0.42320 0.00649 -0.23002 0.02929 -0.04622 -0.28201 -0.00190 0.53689 0.77215 1.19804 0.01767 -0.77218 -0.12938 -0.03136 0.10179 -1.33084 0.00140 1.11029 -2.89560 0.32622 0.61888 -0.20800 0.46923 0.00858 0.37041 -0.23249 -0.97367 -0.09139 -0.39731 0.69842 -0.06410 -1.91832 2.47505 -0.77864 0.43822 2.59887 0.72229 -0.00493 -0.02499 -0.03015 -0.09209 0.13952 0.01809 -0.00531 0.00383 0.00000 -0.00024 -0.00012 -0.00030 -0.00021 -0.00016 -0.00036 0.00139 0.03031 -0.04395 -0.06013 0.09425 0.02635 -0.07976 0.12388 -0.02535 -0.02272 -0.00141 -0.17133 -0.04113 -0.05576 0.17861 -0.00094 0.00033 -0.00015 -0.00025 -0.00022 0.00042 0.02230 -0.04237 0.03479 0.03426 0.04811 0.02196 -0.00429 -0.10569 -0.04305 0.15166 0.00546 -0.05588 -0.03976 0.01181 0.08906 -0.00133 -0.01030 -0.00902 -0.03209 -0.00043 0.05409 0.01163 -0.04246 -0.07702 -0.08294 -0.00034 0.10081 0.06595 -0.09644 0.00877 0.13616 0.04113 0.00026 -0.04371 -0.09922 0.29838 0.11067 -0.03198 -0.01238 -0.00176 0.39129 0.68432 0.71149 0.99199 0.42786 -0.15486 0.01604 0.02831 0.00051 0.01023 -0.00286 -0.00153 0.00773 0.00040 -0.00011 0.00079 0.00065 0.00275 -0.00068 0.00096 0.00129 -0.00565 0.00113 -0.00958 -0.00949 0.03516 0.01976 -0.04875 0.05767 0.00957 -0.02626 -0.00244 -0.08015 -0.04777 -0.02553 0.15427 -0.00078 -0.00017 -0.00012 -0.00084 0.00174 0.00448 0.32609 -0.54811 0.29797 0.01635 0.27693 -0.18276 -0.28643 -0.83078 -0.90417 1.91044 0.07011 -0.31092 -0.34730 0.11596 0.86390 -0.00994 -0.29736 -0.23553 -1.18596 -0.02035 0.86544 0.18020 -0.58713 -0.58769 0.23838 -0.01430 -1.14100 2.40423 -0.41275 -0.60794 0.63766 -0.17994 -0.00527 -0.26138 0.47765 -0.97143 0.32043 0.18234 -0.19708 -0.13001 -0.70895 -1.73819 -1.29031 -2.37029 -2.24360 -0.08697 0.02724 -0.10637 0.00255 0.01980 -0.03184 0.03459 -0.09021 0.00535 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13240 0.85930 0.96191 0.87306 1.17687 1.03695 1.21016 0.31128 0.18211 0.45457 1.17433 0.81408 0.75988 0.38072 0.92604 0.89220 0.81440 -0.11488 -0.25944 0.23381 1.17430 0.81413 0.75030 0.52610 0.90866 0.93415 0.81167 0.06354 0.15544 0.25672 1.17439 0.81414 0.76749 0.50765 0.76846 0.94679 0.85510 0.07894 0.15219 0.24541 1.17444 0.81416 0.77496 0.45378 0.97519 0.73552 0.84885 0.11253 0.04715 0.23965 1.17440 0.81409 0.76075 0.46009 0.90994 0.95032 0.75959 0.01099 0.12948 0.23648 1.17438 0.81425 0.75470 0.56967 0.94686 0.93935 0.75473 0.17872 0.15520 0.27888 0.51740 0.21914 0.52098 0.19935 0.52015 0.21173 0.51702 0.25662 0.51894 0.25973 0.52094 0.26358 -0.6597 -0.3757 0.0036 0.7592 -40.0675 -34.2852 -45.3511 -2.0564 -0.0030 0.0434 -0.1662 5.6161 -5.4498 -2.0564 -0.0030 0.0434 -0.4936 4.8390 0.0034 3.8606 -8.4350 -0.0072 6.4345 1.3827 0.0142 -0.1034 -679.7078 -191.4010 -49.5600 -25.1385 0.0606 6.2684 -0.0488 -0.0519 -0.1160 -141.0203 -143.7317 -50.9395 0.2736 -0.0465 1.8665 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13OC3C3C3C3C3C3HHHHHH/rB:;s2;s1s2;s1s3;s2;s6;s3;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 2.298816 0.000000 2.286162 1.460040 0.000000 1.404464 1.391861 2.275701 0.000000 1.411205 2.287401 1.378602 2.251152 0.000000 3.710940 1.464376 2.635671 2.539507 3.716025 0.000000 4.808788 2.517506 3.174281 3.799430 4.482664 1.362642 0.000000 3.336317 2.282379 1.088326 3.330179 2.202924 3.034906 3.093848 0.000000 2.116085 2.282293 3.355014 1.086807 3.255453 3.020735 4.375547 4.393308 0.000000 2.119077 3.366420 2.275499 3.252302 1.086205 4.776008 5.448947 2.782472 4.178856 0.000000 4.111633 2.178757 3.560544 2.752300 4.446248 1.099428 2.120315 4.094226 2.818000 5.531466 0.000000 5.800836 3.503632 4.266873 4.683525 5.562168 2.144575 1.094595 4.157295 5.100126 6.540256 2.454255 0.000000 4.949260 2.814803 2.931361 4.202210 4.309514 2.155846 1.096521 2.485673 4.970496 5.142654 3.113349 1.865347 0.000000 7.7111250 1.9033588 1.5265567 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1457 LenP2D= 5661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 1.90D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -306.888937697337 -306.899008331506 -0.010070634169 -306.966957080567 -0.067948749062 -306.825196932101 0.141760148466 -306.990423303703 -0.165226371602 -307.001452494877 -0.011029191174 -307.001559377913 -0.000106883036 -307.001574170065 -0.000014792152 -307.001574599493 -0.000000429428 -307.001594175675 -0.000019576182 -307.001594086168 0.000000089507 -307.001594219885 -0.000000133717 -307.001594221614 -0.000000001729 -307.001594224170 -0.000000002556 -307.001594224312 -0.000000000142 -307.001594224323 -0.000000000011 -307.001594224327 -0.000000000004 -307.001594224 17 3.058493256782e+02 -1.249318540170e+03 3.694789847758e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 402653184 MDV= 396821547 LenX= 396821547 LenY= 396814382 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.59533672e-01 -1.47829112e-01 1.43392327e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 8 6 6 6 6 6 6 1 1 1 1 1 1 0.004128557 0.001585181 -0.000016198 -0.004342135 -0.001175320 0.000065215 -0.001929954 0.004494493 -0.000102858 0.005547356 -0.001941372 0.000074504 0.004073057 0.001766179 -0.000040793 0.018187266 0.017201428 0.000191704 -0.022019089 -0.012346052 -0.000104585 -0.002997452 -0.011052097 0.000058533 -0.003294385 0.016210911 -0.000010073 0.009600241 -0.012507735 0.000006697 -0.003836967 0.001709263 -0.000059108 -0.009263576 0.006525082 0.000091029 0.006147082 -0.010469961 -0.000154068 0.022019089 0.007727472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -307.005013773407 -307.005028972210 -0.000015198803 -307.005027369248 0.000001602962 -307.005029525729 -0.000002156481 -307.005029594182 -0.000000068453 -307.005029602016 -0.000000007834 -307.005029603406 -0.000000001391 -307.005029603526 -0.000000000119 -307.005029603538 -0.000000000012 -307.005029603538 -0.000000000001 -307.005029604 10 3.055117762311e+02 -1.243360700851e+03 3.667170224856e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 402653184 MDV= 396821547 LenX= 396821547 LenY= 396814382 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 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 -18.831694 -9.956933 -9.954237 -9.921731 -9.916777 -9.911694 -9.898031 -1.018363 -0.751348 -0.694853 -0.671596 -0.565955 -0.524024 -0.509707 -0.467113 -0.411729 -0.395549 -0.393156 -0.379870 -0.358502 -0.318255 -0.316216 -0.288773 -0.228455 -0.199315 -0.056123 -0.028068 0.063043 0.071503 0.096885 0.105545 0.117339 0.130095 0.138998 0.156167 0.185083 0.213242 0.242165 0.257439 0.259349 0.262088 0.297700 0.300050 0.314473 0.328577 0.353083 0.363449 0.377743 0.392884 0.404644 0.408937 0.424597 0.430813 0.452003 0.496840 0.558384 0.595441 0.637185 0.670601 0.683242 0.711644 0.832626 0.840591 0.895845 0.910175 0.943610 0.984217 1.023205 1.094179 1.142644 1.175687 1.231062 1.335105 1.350712 1.652608 22.299668 22.457882 22.513134 22.614907 22.679973 22.717209 41.462710 29.116527 15.956717 15.955917 15.955143 15.956321 15.954617 15.956753 2.501243 1.711602 1.718958 1.731463 1.587932 1.500151 1.407263 1.257116 1.416731 1.349400 1.541121 1.344069 1.491539 1.981626 1.424772 1.305818 1.356646 1.276443 1.535696 1.601732 1.541765 1.876130 1.100042 1.266604 1.525781 1.577474 1.261022 1.207719 1.090407 1.121686 0.943880 1.765536 1.277888 1.152403 1.444276 1.366120 1.357367 1.899996 1.266146 1.587060 1.487162 2.724841 1.506256 2.238371 2.283364 2.082618 1.488874 2.076818 2.121105 2.226300 2.822589 2.219381 2.724447 2.707508 2.545972 2.796111 2.995470 2.815732 2.899320 2.999482 2.869865 2.719980 2.566143 2.658170 2.624044 2.777506 2.818949 5.179491 57.405172 57.399524 57.394207 57.406968 57.399762 57.381609 105.848872 3.055117762311D+02 PT144.400S 2017-09-19T01:13:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C H H H H H H -0.198613 0.378867 -0.395001 -0.310571 -0.176218 -0.206148 -0.566737 0.263461 0.279671 0.268121 0.226361 0.221332 0.215476 0.00000 -9.91169 -9.89803 -1.01836 -0.75135 -0.69485 -0.67160 -0.56596 -0.52402 -0.50971 -0.46711 -0.41173 -0.39555 -0.39316 -0.37987 -0.35850 -0.31825 -0.31622 -0.28877 -0.22846 -0.19932 -0.05612 -0.02807 0.06304 0.07150 0.09688 0.10555 0.11734 0.13009 0.13900 0.15617 0.18508 0.21324 0.24217 0.25744 0.25935 0.26209 0.29770 0.30005 0.31447 0.32858 0.35308 0.36345 0.37774 0.39288 0.40464 0.40894 0.42460 0.43081 0.45200 0.49684 0.55838 0.59544 0.63718 0.67060 0.68324 0.71164 0.83263 0.84059 0.89584 0.91017 0.94361 0.98422 1.02320 1.09418 1.14264 1.17569 1.23106 1.33511 1.35071 1.65261 22.29967 22.45788 22.51313 22.61491 22.67997 22.71721 41.46271 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 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0.02347 -0.33574 0.75059 -0.20195 -0.00273 -0.86237 2.14545 -1.32441 -0.41515 0.74262 -0.36094 -0.00206 -0.17718 0.63599 -0.96570 -0.23849 0.11065 -0.17061 -0.07943 -0.82749 -1.42346 -1.38699 2.46090 -2.17549 -0.52311 0.07322 -0.10444 0.00750 0.02837 -0.03506 0.04122 -0.08945 0.00669 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13242 0.85929 0.96183 0.88011 1.17013 1.03285 1.21109 0.31357 0.19019 0.45567 1.17435 0.81411 0.75890 0.39652 0.91956 0.88726 0.81116 -0.11419 -0.25873 0.23440 1.17433 0.81415 0.74926 0.53864 0.90035 0.92830 0.80709 0.05768 0.15653 0.25943 1.17442 0.81417 0.76537 0.52308 0.75864 0.94050 0.85054 0.07823 0.14531 0.24825 1.17447 0.81419 0.77331 0.46498 0.96478 0.72907 0.84658 0.10492 0.04490 0.24365 1.17443 0.81412 0.75993 0.48050 0.90204 0.94258 0.75404 0.00713 0.12705 0.24556 1.17443 0.81429 0.75393 0.58464 0.93373 0.92858 0.74776 0.17104 0.16114 0.28479 0.51069 0.23443 0.51107 0.21718 0.51059 0.22827 0.51526 0.26434 0.51266 0.27053 0.51368 0.27401 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C H H H H H H -0.207156 0.376670 -0.385765 -0.298500 -0.160833 -0.207378 -0.554320 0.254873 0.271746 0.261139 0.220405 0.216813 0.212307 0.00000 -2.46985388e-01 -1.52076676e-01 2.88819570e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6278 -0.3865 0.0007 0.7372 -40.2055 -34.0895 -45.6796 -2.5735 -0.0041 0.0318 -0.2139 5.9020 -5.6881 -2.5735 -0.0041 0.0318 -1.1561 4.5519 0.0048 3.9459 -8.1637 -0.0218 6.4218 1.4612 0.0089 -0.0364 -699.2902 -192.3045 -50.2657 -29.9542 -0.1493 6.3837 -0.0849 -0.1480 -0.2271 -145.0151 -148.7371 -51.9047 0.0732 -0.0417 2.4221 0 -307.0050296 4.02E-9 1.377E-4 -0.1590644,4.3880016,-4.2289372,-1.9133519,-0.0030437,0.0236485 C01 [X(C6H6O1)] -0.2469854 -0.1520767 0.0002888 @ -0.000172207 -0.000003150 0.000018514 0.000024835 -0.000174652 0.000043378 -0.000325814 0.000073368 -0.000040520 0.000468828 -0.000159171 -0.000031208 0.000162676 0.000221077 0.000016909 -0.000266072 0.000109206 0.000009280 -0.000067879 -0.000133635 0.000016208 0.000113839 0.000041120 -0.000011126 0.000021545 -0.000141463 -0.000001409 -0.000034204 0.000151454 -0.000000183 0.000115875 -0.000052270 -0.000020194 0.000041637 -0.000122809 -0.000004090 -0.000083058 0.000190925 0.000004440 88.06360000000001 AuxInfo=1/0/N:7,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13OC3C3C3C3C3C3HHHHHH/rB:;s2;s1s2;s1s3;s2;s6;s3;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000181887 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C6H6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:7,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13OC3C3C3C3C3C3HHHHHH/rB:;s2;s1s2;s1s3;s2;s6;s3;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15259.inp" -scrdir="/scratch/" chk=000181887-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 000181887 1 2 3 4 5 6 7 8 9 10 11 12 13 16 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.000467 0.000137 0.009372 0.002785 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.368063e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 264.1268614400 82 192 82 25 25 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13OC3C3C3C3C3C3HHHHHH/rB:;s2;s1s2;s1s3;s2;s6;s3;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;; 0.000000 2.298816 0.000000 2.286163 1.460041 0.000000 1.404465 1.391861 2.275702 0.000000 1.411205 2.287401 1.378602 2.251152 0.000000 3.710941 1.464376 2.635671 2.539506 3.716025 0.000000 4.808788 2.517506 3.174281 3.799430 4.482664 1.362642 0.000000 3.336317 2.282378 1.088325 3.330179 2.202924 3.034906 3.093847 0.000000 2.116085 2.282293 3.355014 1.086807 3.255453 3.020735 4.375547 4.393308 0.000000 2.119076 3.366420 2.275499 3.252302 1.086206 4.776008 5.448947 2.782473 4.178856 0.000000 4.111633 2.178757 3.560544 2.752300 4.446248 1.099427 2.120315 4.094225 2.818001 5.531466 0.000000 5.800837 3.503632 4.266873 4.683525 5.562168 2.144575 1.094596 4.157295 5.100126 6.540256 2.454255 0.000000 4.949260 2.814803 2.931361 4.202210 4.309514 2.155846 1.096520 2.485672 4.970496 5.142654 3.113349 1.865347 0.000000 C6H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:7,6,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13OC3C3C3C3C3C3HHHHHH/rB:;s2;s1s2;s1s3;s2;s6;s3;s4;s5;s6;s7;s7;/rC:;;;;;;;;;;;;; 7.7111237 1.9033589 1.5265566 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= 1485 NPrTT= 7668 LenC2= 1457 LenP2D= 5661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 1.90D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -306.899567171793 -306.905583218135 -0.006016046343 -306.970880978435 -0.065297760299 -306.839997516098 0.130883462337 -306.995219788219 -0.155222272121 -307.004844679067 -0.009624890848 -307.005010610496 -0.000165931429 -307.005037784295 -0.000027173799 -307.005038192065 -0.000000407770 -307.005030532772 0.000007659293 -307.005030389537 0.000000143235 -307.005030584392 -0.000000194854 -307.005030585254 -0.000000000862 -307.005030588954 -0.000000003701 -307.005030589234 -0.000000000279 -307.005030589244 -0.000000000010 -307.005030589244 0.000000000000 -307.005030589 17 3.055117701872e+02 -1.243360666318e+03 3.667170041020e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734690. IVT= 39868 IEndB= 39868 NGot= 402653184 MDV= 396821411 LenX= 396821411 LenY= 396814246 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= 3403 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 402652968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6718421. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.39D-15 2.38D-09 XBig12= 2.60D+02 1.22D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.39D-15 2.38D-09 XBig12= 6.11D+01 1.57D+00. 39 vectors produced by pass 2 Test12= 3.39D-15 2.38D-09 XBig12= 4.64D-01 1.29D-01. 39 vectors produced by pass 3 Test12= 3.39D-15 2.38D-09 XBig12= 5.25D-04 3.85D-03. 25 vectors produced by pass 4 Test12= 3.39D-15 2.38D-09 XBig12= 6.01D-08 4.04D-05. 5 vectors produced by pass 5 Test12= 3.39D-15 2.38D-09 XBig12= 2.03D-12 1.81D-07. 1 vectors produced by pass 6 Test12= 3.39D-15 2.38D-09 XBig12= 3.52D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.31D-15 Solved reduced A of dimension 187 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.893 6.693 66.803 -0.009 -0.022 28.240 206.894 40.428 136.242 -0.021 -0.057 38.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT160.900S 2017-09-19T01:14:11.000+02:00 -18.83169 -9.95693 -9.95424 -9.92173 -9.91678 -9.91169 -9.89803 -1.01836 -0.75135 -0.69485 -0.67160 -0.56596 -0.52402 -0.50971 -0.46711 -0.41173 -0.39555 -0.39316 -0.37987 -0.35850 -0.31825 -0.31622 -0.28877 -0.22846 -0.19932 -0.05612 -0.02807 0.06304 0.07150 0.09688 0.10555 0.11734 0.13009 0.13900 0.15617 0.18508 0.21324 0.24217 0.25744 0.25935 0.26209 0.29770 0.30005 0.31447 0.32858 0.35308 0.36345 0.37774 0.39288 0.40464 0.40894 0.42460 0.43081 0.45200 0.49684 0.55838 0.59544 0.63718 0.67060 0.68324 0.71164 0.83263 0.84059 0.89584 0.91018 0.94361 0.98422 1.02320 1.09418 1.14264 1.17569 1.23106 1.33511 1.35071 1.65261 22.29967 22.45788 22.51313 22.61491 22.67997 22.71721 41.46271 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C H H H H H H -0.207156 0.376664 -0.385760 -0.298500 -0.160836 -0.207378 -0.554318 0.254874 0.271746 0.261139 0.220405 0.216812 0.212307 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.207156 0.376664 -0.130886 -0.026754 0.100304 0.013026 -0.125199 0.00000 2.46390404e-01 1.53033037e-01 7.17338039e-04 9.88930949e+01 6.69330617e+00 6.68028951e+01 -8.72605913e-03 -2.15443470e-02 2.82404295e+01 -0.0010 -0.0009 -0.0008 2.9480 5.6084 23.7130 111.9418 208.5045 255.6374 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 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 111.9287 208.4954 255.6352 460.0564 569.3046 584.6309 630.5895 706.2064 729.9717 788.8796 845.9410 860.2739 929.8571 954.8761 982.1197 1001.6420 1030.0175 1048.6869 1138.1113 1212.3255 1256.2538 1296.7843 1392.9166 1422.5847 1489.3362 1553.1607 1658.8537 3095.8246 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