Gaussian 09 GINC-KIMIK2035 CBGUSER 000138619 EM64L-G09RevD.01 12-Jul-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 104.063 0 1 AuxInfo=1/0/N:8,3,4,5,6,7,1,2/CRV:4.3,5.3,6.3,8.1/rA:16OO1CCC3C3C3CHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s3;s3;s4;s4;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26759.inp" -scrdir="/scratch/" chk=000138619.chk nprocshared=4 mem=7GB #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 000138619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 8 8 8 6 16 7 4 6 9 10 7 11 12 6 7 8 13 14 15 1.3691 0.9706 1.2223 1.523 1.4921 1.095 1.0949 1.5029 1.0937 1.0936 1.3378 1.4763 1.4782 1.0947 1.0947 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 6 6 9 3 3 3 7 7 11 6 6 7 1 1 3 2 2 4 5 5 5 13 13 14 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 16 6 9 10 9 10 10 7 11 12 11 12 12 7 8 8 3 5 5 4 5 5 13 14 15 14 15 15 109.1196 104.1916 111.0268 111.0314 111.1605 111.1542 108.2797 103.1029 111.528 111.527 110.0686 110.0585 110.3427 104.6915 131.2859 124.0225 119.3953 124.5236 116.081 124.5167 123.5502 111.9329 110.227 110.2199 112.9368 108.1169 107.5819 107.591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 3 3 11 11 12 12 7 7 8 8 6 6 8 8 6 6 6 7 7 7 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 3 5 7 11 12 7 11 12 7 11 12 1 5 1 5 1 5 2 5 2 5 2 5 1 3 1 3 2 4 2 4 13 14 15 13 14 15 -179.9541 -0.11 -0.0977 -118.1682 117.9604 -119.8411 122.0885 -1.7829 119.6405 1.5701 -122.3013 179.9249 0.068 -60.4221 119.7209 60.2697 -119.5873 179.9809 0.1053 -60.9311 119.1934 60.8986 -118.9769 -179.8516 -0.0029 0.0312 179.8799 -179.9441 -0.0672 0.1621 -179.9609 -120.377 120.3565 -0.0135 59.4862 -59.7803 179.8497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 100 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2041 LenP2D= 7752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.18D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00616 0.00869 0.01054 0.01362 0.01644 0.01983 0.02100 0.04037 0.04308 0.05520 0.06000 0.07107 0.07526 0.07973 0.08459 0.08467 0.10769 0.15652 0.16000 0.16056 0.16217 0.20382 0.23319 0.24997 0.25151 0.26200 0.30272 0.30859 0.32023 0.33896 0.34247 0.34273 0.34280 0.34312 0.34392 0.34446 0.34823 0.35803 0.50681 0.53325 0.58972 0.89332 RFO step: Lambda=-1.59997993D-06. 1 2 0.00084090 0.00000085 0.00000080 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.61984 1.87529 2.38978 2.93439 2.85687 2.08905 2.08908 2.92298 2.08686 2.08689 2.60016 2.79284 2.84365 2.08859 2.08860 2.09357 1.93862 1.80136 1.97024 1.97007 1.92908 1.92897 1.86509 1.83973 1.96693 1.96670 1.91167 1.91140 1.86717 1.88468 2.25877 2.13973 2.03573 2.24441 2.00304 2.18855 2.19868 1.89596 1.92896 1.92911 1.97734 1.85974 1.88201 1.88201 -3.14150 -0.00014 -0.00049 -2.08470 2.08326 -2.08346 2.11551 0.00029 2.08225 -0.00196 -2.11718 -3.14129 0.00050 -1.03012 2.11168 1.03098 -2.11042 -3.14053 0.00037 -1.02002 2.12088 1.02257 -2.11972 3.14154 -0.00028 -0.00014 3.14122 3.14082 -0.00007 -0.00068 -3.14158 -2.11583 2.11286 -0.00154 1.02566 -1.02884 3.13995 -0.00037 -0.00023 0.00006 -0.00026 0.00013 -0.00003 -0.00003 -0.00011 -0.00008 -0.00008 0.00042 -0.00010 0.00010 -0.00009 -0.00009 -0.00012 0.00016 -0.00005 0.00004 0.00004 0.00000 0.00000 -0.00004 0.00024 -0.00003 -0.00003 -0.00013 -0.00011 0.00004 0.00001 -0.00027 0.00026 0.00008 0.00006 -0.00013 -0.00006 0.00013 -0.00007 0.00003 0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00003 0.00005 -0.00006 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00018 0.00015 0.00029 -0.00039 0.00013 -0.00002 -0.00002 0.00009 0.00006 0.00006 -0.00021 -0.00075 0.00005 -0.00001 -0.00001 -0.00011 0.00007 0.00007 0.00033 0.00032 -0.00038 -0.00035 -0.00001 -0.00011 0.00050 0.00049 -0.00014 -0.00013 -0.00061 0.00021 -0.00057 0.00036 -0.00006 0.00029 -0.00023 -0.00021 0.00015 0.00006 -0.00010 -0.00011 -0.00026 -0.00003 0.00026 0.00026 0.00004 0.00002 0.00003 -0.00001 0.00007 0.00028 0.00024 0.00031 -0.00019 -0.00022 -0.00015 -0.00001 0.00001 0.00023 0.00025 -0.00025 -0.00023 0.00004 -0.00006 0.00049 0.00039 -0.00041 -0.00050 -0.00003 -0.00005 0.00002 0.00000 -0.00003 0.00007 -0.00007 0.00003 -0.00012 0.00005 -0.00003 -0.00007 0.00010 0.00002 -0.00073 -0.00046 0.00002 -0.00101 0.00058 -0.00003 -0.00005 -0.00031 -0.00022 -0.00020 0.00087 -0.00009 0.00042 -0.00025 -0.00025 -0.00029 0.00089 -0.00027 0.00019 0.00028 0.00006 0.00012 -0.00036 0.00084 -0.00002 0.00003 -0.00075 -0.00046 0.00030 0.00001 -0.00102 0.00101 0.00018 0.00007 -0.00025 -0.00019 0.00051 -0.00032 0.00032 0.00036 -0.00027 0.00019 -0.00031 -0.00030 -0.00020 0.00015 -0.00054 -0.00015 -0.00055 -0.00054 -0.00016 -0.00055 -0.00043 -0.00004 -0.00044 0.00023 -0.00007 0.00034 0.00003 0.00000 -0.00030 -0.00159 0.00096 -0.00153 0.00102 -0.00186 0.00068 0.00034 0.00069 0.00014 0.00049 0.00155 -0.00102 0.00173 -0.00083 0.00036 -0.00030 0.00001 0.00013 -0.00053 -0.00022 -0.00091 -0.00031 0.00031 -0.00140 0.00071 -0.00005 -0.00007 -0.00022 -0.00016 -0.00015 0.00066 -0.00084 0.00047 -0.00026 -0.00026 -0.00040 0.00096 -0.00020 0.00052 0.00060 -0.00032 -0.00024 -0.00038 0.00073 0.00048 0.00052 -0.00088 -0.00059 -0.00032 0.00022 -0.00159 0.00137 0.00012 0.00036 -0.00048 -0.00040 0.00066 -0.00026 0.00022 0.00025 -0.00052 0.00016 -0.00005 -0.00004 -0.00017 0.00017 -0.00051 -0.00016 -0.00048 -0.00027 0.00008 -0.00024 -0.00061 -0.00026 -0.00059 0.00023 -0.00006 0.00057 0.00028 -0.00024 -0.00053 -0.00155 0.00090 -0.00104 0.00141 -0.00227 0.00018 0.00031 0.00064 0.00015 0.00048 0.00151 -0.00095 0.00166 -0.00081 0.00024 -0.00026 -0.00003 0.00006 -0.00044 -0.00021 2.61892 1.87498 2.39009 2.93299 2.85757 2.08900 2.08901 2.92276 2.08670 2.08674 2.60082 2.79200 2.84412 2.08832 2.08834 2.09317 1.93958 1.80116 1.97076 1.97067 1.92876 1.92873 1.86472 1.84046 1.96741 1.96722 1.91078 1.91081 1.86685 1.88490 2.25719 2.14110 2.03585 2.24477 2.00256 2.18815 2.19934 1.89570 1.92918 1.92937 1.97682 1.85991 1.88197 1.88197 3.14151 0.00003 -0.00100 -2.08486 2.08278 -2.08373 2.11559 0.00005 2.08164 -0.00222 -2.11776 -3.14107 0.00044 -1.02955 2.11196 1.03073 -2.11095 3.14110 0.00127 -1.02106 2.12229 1.02030 -2.11954 -3.14133 0.00036 0.00001 -3.14148 -3.14085 -0.00103 0.00098 3.14080 -2.11559 2.11260 -0.00156 1.02571 -1.02927 3.13974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000416 0.000103 0.003049 0.000841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.687413e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 3 3 4 4 4 5 5 5 8 8 8 6 16 7 4 6 9 10 7 11 12 6 7 8 13 14 15 1.3864 0.9924 1.2646 1.5528 1.5118 1.1055 1.1055 1.5468 1.1043 1.1043 1.3759 1.4779 1.5048 1.1052 1.1052 1.1079 -DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 6 4 4 4 6 6 9 3 3 3 7 7 11 6 6 7 1 1 3 2 2 4 5 5 5 13 13 14 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 16 6 9 10 9 10 10 7 11 12 11 12 12 7 8 8 3 5 5 4 5 5 13 14 15 14 15 15 111.075 103.2104 112.8864 112.8768 110.5283 110.5216 106.862 105.4089 112.6968 112.6836 109.5304 109.515 106.9809 107.9844 129.4182 122.5975 116.6386 128.5955 114.7659 125.3944 125.9752 108.6304 110.5212 110.5301 113.2933 106.5555 107.8314 107.8311 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0|-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 16 16 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 3 3 11 11 12 12 7 7 8 8 6 6 8 8 6 6 6 7 7 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 3 5 7 11 12 7 11 12 7 11 12 1 5 1 5 1 5 2 5 2 5 2 5 1 3 1 3 2 4 2 4 13 14 15 13 14 180.0052 -0.0082 -0.0283 -119.4448 119.3622 -119.3737 121.2098 0.0168 119.3041 -0.1123 -121.3054 -179.9827 0.0288 -59.0213 120.9902 59.0705 -120.918 180.0608 0.0212 -58.4431 121.5173 58.5887 -121.4509 -180.0029 -0.0161 -0.0083 -180.0214 -180.044 -0.0041 -0.0391 180.0008 -121.2282 121.0579 -0.0881 58.7658 -58.9481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:8,3,4,5,6,7,1,2/CRV:4.3,5.3,6.3,8.1/rA:16OO1CCC3C3C3CHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s3;s3;s4;s4;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.689780 0.000000 2.471042 3.557815 0.000000 3.682938 2.415511 1.522980 0.000000 2.395889 2.380771 2.402306 2.468950 0.000000 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0.13162 -0.00757 -0.05487 0.00215 0.11521 -0.05757 0.18717 -0.07860 0.05331 -0.00005 -0.02340 -0.00003 0.00043 0.00878 0.07656 0.00534 -0.00117 -0.07608 0.11339 0.00009 0.00000 -0.01337 0.00004 -0.16115 -0.00055 -0.03526 0.05192 -0.03032 0.02069 0.00709 -0.00965 0.00053 -0.00003 -0.08323 0.05524 0.05698 -0.00055 -0.09302 -0.04434 0.00096 -0.00007 0.02732 0.06190 -0.01359 0.08744 0.00062 0.00061 0.08121 0.00076 -0.00965 -0.00142 0.02129 0.18362 -0.09750 0.05394 -0.02026 0.05053 -0.25573 0.16669 -0.00213 -0.25218 -0.00244 0.28481 -0.24663 -0.30633 -0.56610 -0.40306 -0.46564 0.10837 0.65826 -0.00201 -0.00168 0.11411 -0.30928 -0.53695 -0.00106 -0.00221 0.15285 -0.45015 -0.51502 -0.01167 0.00174 0.00556 0.00134 -0.00315 -0.00198 -0.02956 0.00747 0.00057 0.00001 -0.00079 0.00082 0.00128 -0.00047 -0.00037 0.00028 0.00504 0.00138 -0.00924 0.02148 0.04918 -0.02407 0.10036 -0.06272 0.05214 -0.00006 -0.02598 -0.00008 -0.00014 -0.00751 0.01884 -0.02665 -0.00054 -0.04341 0.11535 0.00006 0.00015 -0.01656 0.00024 -1.20509 -0.00443 -0.30823 0.08574 -0.59523 0.11420 -0.17059 -0.05415 0.00471 0.00201 -0.75218 0.43427 0.28898 -0.00382 -0.75387 -0.41270 0.00939 -0.00168 0.10023 -0.27870 0.34338 0.84725 0.00175 0.00248 0.44998 -0.00048 0.07567 0.00333 -0.26255 0.13548 -0.13929 -0.31036 -0.03041 -0.13574 -0.06003 0.13394 0.00260 0.79724 0.00372 -0.20799 0.83748 1.16423 0.43330 0.55495 1.54637 -0.10828 0.09309 -0.00123 -0.00134 0.17067 -1.08337 0.84339 0.00072 0.18117 -0.30990 0.22690 0.32761 0.00411 -0.04784 -0.05047 0.01079 0.04681 -0.01656 -0.01229 -0.00588 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13226 0.85948 0.94919 0.88351 1.10052 1.08404 1.29367 0.32127 0.25006 0.50700 1.13244 0.85925 0.97231 0.83320 1.12267 1.30268 0.98109 0.23052 0.40413 0.35157 1.17417 0.81423 0.72782 0.60542 0.89025 0.87952 0.94721 0.07516 0.11297 0.25227 1.17418 0.81419 0.72914 0.59725 0.87127 0.90386 0.94344 0.06478 0.13762 0.26443 1.17423 0.81405 0.74575 0.32770 0.91489 0.90563 0.83168 0.00638 -0.05694 0.25563 1.17448 0.81386 0.77740 0.32617 0.79360 0.95726 0.77748 0.04312 0.02386 0.19522 1.17458 0.81381 0.79338 0.33583 0.88559 0.91775 0.69637 0.10250 0.10121 0.16678 1.17414 0.81433 0.72597 0.69212 0.92852 0.87992 0.94979 0.19125 0.13137 0.25046 0.51339 0.23619 0.51338 0.23609 0.51231 0.23103 0.51238 0.23072 0.50829 0.22960 0.50832 0.22960 0.51802 0.29631 0.49186 0.15536 -3.0682 0.0492 -0.0004 3.0686 -59.0015 -39.3592 -46.1647 -6.2710 -0.0020 -0.0014 -10.8264 8.8160 2.0104 -6.2710 -0.0020 -0.0014 -17.3621 0.1531 0.0022 -5.2387 5.5803 0.0130 3.5505 -3.1245 0.0004 0.0010 -669.8922 -517.0924 -63.8456 -39.4644 -0.0143 0.6982 0.0049 -0.0009 0.0074 -163.6541 -104.7539 -88.8614 -0.0061 -0.0034 3.7493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,3,4,5,6,7,1,2/CRV:4.3,5.3,6.3,8.1/rA:16OO1CCC3C3C3CHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s3;s3;s4;s4;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.847937 0.000000 2.467168 3.692723 0.000000 3.709299 2.501537 1.552813 0.000000 2.489007 2.445257 2.433419 2.457093 0.000000 1.386358 3.526780 1.511788 2.402016 1.375947 0.000000 3.670236 1.264615 2.465789 1.546775 1.477910 2.309368 0.000000 3.197266 3.041303 3.900934 3.900701 1.504795 2.605206 2.616268 0.000000 2.764480 4.415017 1.105476 2.229012 3.177201 2.163260 3.237378 4.574461 0.000000 2.764726 4.414014 1.105495 2.228907 3.176704 2.163189 3.236808 4.573820 1.775720 0.000000 4.420712 2.834974 2.225774 1.104317 3.204906 3.175084 2.180391 4.574168 2.992162 2.408681 0.000000 4.419902 2.835559 2.225623 1.104334 3.204315 3.174386 2.180205 4.573596 2.408616 2.992446 1.775220 0.000000 3.957356 3.048698 4.488293 4.295033 2.156848 3.315503 2.917674 1.105232 5.316722 5.011673 4.742629 5.062633 0.000000 3.955748 3.051466 4.488234 4.295765 2.156965 3.314769 2.919020 1.105239 5.012006 5.316196 5.064140 4.742637 1.771789 0.000000 2.891095 4.125280 4.292455 4.642016 2.193231 2.816948 3.552786 1.107869 4.871732 4.870604 5.345562 5.345420 1.788522 1.788523 0.000000 0.992362 5.050950 3.323773 4.373734 2.605829 1.973878 4.002071 2.805102 3.670335 3.670430 5.100082 5.099177 3.565969 3.563895 2.197024 0.000000 2.9009400 1.9946588 1.2088656 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2039 LenP2D= 7698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.32D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -383.177446548409 -383.143592900037 0.033853648372 -383.307345758236 -0.163752858200 -383.313560899344 -0.006215141108 -383.381820738392 -0.068259839048 -383.385507446968 -0.003686708576 -383.385851535849 -0.000344088881 -383.385913210695 -0.000061674846 -383.385915321536 -0.000002110842 -383.385915664964 -0.000000343427 -383.385932925939 -0.000017260975 -383.385933078371 -0.000000152433 -383.385933066708 0.000000011663 -383.385933088801 -0.000000022093 -383.385933090449 -0.000000001648 -383.385933090489 -0.000000000040 -383.385933090500 -0.000000000012 -383.385933090510 -0.000000000010 -383.385933091 18 3.822286618535e+02 -1.634053291268e+03 4.995212655851e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11816914. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20710937e+00 1.93587715e-02 -1.50397732e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.016277096 -0.021521438 0.000083765 0.063630429 0.023178086 -0.000107114 -0.010878149 -0.011714856 0.000079467 -0.008220030 -0.004577159 -0.000174143 0.027893562 -0.008809163 -0.000126545 -0.026309171 -0.005687337 -0.000196313 -0.024324082 0.008732219 0.000309680 0.001648432 0.002854990 0.000019003 -0.006706535 -0.003210472 0.003259872 -0.006704607 -0.003181983 -0.003282568 0.006097056 -0.003736366 -0.001821737 0.006143282 -0.003761524 0.001926114 0.004304730 0.003774200 -0.003768221 0.004308510 0.003831472 0.003802837 -0.008868647 0.005032798 -0.000002237 -0.005737683 0.018796533 -0.000001861 0.063630429 0.013497012 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -383.397178190608 -383.397190951043 -0.000012760434 -383.397185178120 0.000005772923 -383.397196627324 -0.000011449204 -383.397197244744 -0.000000617420 -383.397197275346 -0.000000030602 -383.397197283568 -0.000000008222 -383.397197283892 -0.000000000324 -383.397197283917 -0.000000000025 -383.397197283925 -0.000000000008 -383.397197284 10 3.815766074618e+02 -1.618989771636e+03 4.924123693629e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11816001. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 -18.822151 -18.736955 -9.989027 -9.975296 -9.920497 -9.916516 -9.907586 -9.907453 -1.000539 -0.930877 -0.781757 -0.698922 -0.635529 -0.615383 -0.544432 -0.501193 -0.452314 -0.436427 -0.396635 -0.379063 -0.363794 -0.362135 -0.355781 -0.343164 -0.336370 -0.330838 -0.317837 -0.295145 -0.212468 -0.189923 -0.068327 0.007856 0.020390 0.083446 0.103596 0.108217 0.132618 0.134053 0.147161 0.150144 0.160925 0.165395 0.194364 0.217711 0.231323 0.235925 0.254695 0.263528 0.269299 0.275137 0.295612 0.337939 0.343504 0.367919 0.373217 0.389294 0.409268 0.410927 0.424040 0.454888 0.456531 0.482307 0.506200 0.523581 0.576947 0.612783 0.644660 0.690740 0.733850 0.785470 0.820813 0.827987 0.859011 0.914747 0.933694 0.943748 0.976545 1.033785 1.044697 1.062632 1.095406 1.124974 1.141569 1.174437 1.248872 1.437744 1.636517 1.719742 22.319703 22.527219 22.570569 22.611830 22.656117 22.708599 41.477146 41.564968 29.116572 29.117346 15.956657 15.956539 15.956792 15.954181 15.956276 15.956685 2.604574 2.625257 1.583091 1.437161 1.714877 1.473673 1.747752 1.686010 1.281055 0.932274 1.653688 0.983704 1.764269 1.406098 1.400319 1.545187 1.806484 1.541039 1.941429 1.639512 1.735573 2.314232 2.013914 1.492920 1.700154 1.114201 1.302829 1.145121 1.556261 1.143258 1.816855 1.386170 1.410096 0.872513 1.411951 0.865274 1.506198 1.439116 1.726890 1.219469 1.777431 1.214701 2.070100 2.490014 1.908853 1.385898 1.215952 1.780444 0.988402 2.158928 2.838561 1.477068 2.630847 1.990665 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-0.00163 0.08804 -0.09692 -0.63001 0.00024 -0.01287 -0.12656 -0.45676 0.48332 -0.01117 -0.00060 0.00539 -0.00037 -0.00307 -0.00400 -0.02920 0.01069 0.00042 0.00009 -0.00076 0.00049 0.00123 -0.00025 0.00024 -0.00037 0.00676 -0.00023 -0.00988 0.02104 0.05221 -0.01189 -0.09850 -0.06362 0.04193 0.00003 0.03122 -0.00004 0.01083 -0.00006 0.03039 0.01723 -0.03334 0.00007 0.12469 0.00002 0.00002 -0.01088 -0.00004 1.20229 -0.00216 -0.31387 -0.26103 -0.46798 -0.37101 0.17268 -0.30017 -0.00051 -0.65413 -0.00708 0.39317 0.27594 -0.47433 0.00182 -0.00005 -0.23436 -0.11450 -0.00143 -0.45879 0.46100 0.64709 -0.00115 -0.00049 0.32350 -0.00196 0.05201 -0.22779 0.00091 -0.14824 0.15103 -0.21154 -0.20841 0.11992 -0.09051 -0.04103 -0.00031 0.93403 0.00347 1.18051 -0.33151 -1.03599 0.23301 0.79890 -0.99483 0.16645 0.13844 -0.00050 0.00085 0.09238 1.16505 -0.05180 0.00074 0.13990 0.31332 0.25207 -0.37775 0.00666 -0.03387 -0.04972 0.01149 0.04122 -0.01816 -0.00478 -0.01171 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13231 0.85943 0.95163 0.89357 1.07561 1.08752 1.29185 0.31332 0.27190 0.50901 1.13253 0.85917 0.97657 0.85460 1.09021 1.29500 0.98367 0.24495 0.41699 0.36379 1.17424 0.81425 0.72670 0.62959 0.87902 0.86844 0.93960 0.08625 0.11113 0.24346 1.17426 0.81421 0.72587 0.63487 0.85584 0.88755 0.93556 0.07778 0.14699 0.24898 1.17432 0.81409 0.74618 0.35741 0.89467 0.89533 0.82361 -0.04064 -0.06741 0.26205 1.17456 0.81391 0.77665 0.36196 0.78128 0.94334 0.76391 0.03461 0.05179 0.20722 1.17466 0.81387 0.79050 0.36544 0.87293 0.90242 0.68169 0.09050 0.09940 0.17866 1.17419 0.81436 0.72371 0.70952 0.92138 0.86815 0.94158 0.20348 0.13350 0.24850 0.50862 0.24217 0.50861 0.24216 0.50798 0.24202 0.50797 0.24206 0.50469 0.23778 0.50470 0.23788 0.51149 0.30662 0.47955 0.16016 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C H H H H H H H H -0.386148 -0.217480 -0.472691 -0.501923 0.140385 0.090777 0.029924 -0.738375 0.249205 0.249226 0.250003 0.249964 0.257531 0.257422 0.181886 0.360294 0.00000 -1.40120694e+00 3.00807576e-02 5.11806039e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5615 0.0765 0.0013 3.5623 -58.3267 -39.7454 -46.7824 -6.5733 0.0036 0.0010 -10.0419 8.5395 1.5024 -6.5733 0.0036 0.0010 -25.9446 -0.4305 0.0312 -5.9813 6.3609 0.0179 2.8007 -3.0740 0.0077 0.0016 -701.1294 -527.5637 -65.0975 -54.1623 0.0317 -4.4262 0.0226 0.0171 0.0278 -169.5854 -111.0483 -91.5313 0.0008 0.0008 1.9287 0 -383.3971973 5.688E-9 2.101E-4 -7.4658757,6.3488761,1.1169996,-4.8871153,0.0026799,0.0007218 C01 [X(C6H8O2)] -1.4012069 0.0300808 0.0005118 @ 0.000419543 0.000224589 -0.000003281 0.000081431 -0.000055079 0.000033250 0.000437608 -0.000251393 -0.000001443 -0.000381650 0.000057670 0.000040336 0.000681079 -0.000022019 0.000026662 -0.000908119 0.000004124 -0.000006017 -0.000060265 -0.000041747 -0.000095077 -0.000105933 0.000189100 0.000003653 -0.000036037 0.000009738 -0.000043403 -0.000036666 0.000013713 0.000049973 0.000000888 0.000106106 0.000044526 0.000001718 0.000089718 -0.000049829 -0.000076376 -0.000015111 0.000065468 -0.000076410 -0.000012386 -0.000063607 0.000106803 -0.000059384 -0.000001486 -0.000047614 -0.000237638 0.000000274 104.063 AuxInfo=1/0/N:8,3,4,5,6,7,1,2/CRV:4.3,5.3,6.3,8.1/rA:16OO1CCC3C3C3CHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s3;s3;s4;s4;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000138619 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:8,3,4,5,6,7,1,2/CRV:4.3,5.3,6.3,8.1/rA:16OO1CCC3C3C3CHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s3;s3;s4;s4;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18760.inp" -scrdir="/scratch/" chk=000138619-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 000138619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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| 0.000908 0.000210 0.006930 0.002076 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.379771e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 361.6036294502 96 224 96 30 30 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,3,4,5,6,7,1,2/CRV:4.3,5.3,6.3,8.1/rA:16OO1CCC3C3C3CHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s3;s3;s4;s4;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.847937 0.000000 2.467167 3.692722 0.000000 3.709298 2.501537 1.552813 0.000000 2.489007 2.445257 2.433419 2.457093 0.000000 1.386358 3.526779 1.511788 2.402015 1.375947 0.000000 3.670235 1.264615 2.465789 1.546774 1.477910 2.309367 0.000000 3.197266 3.041302 3.900933 3.900701 1.504794 2.605205 2.616268 0.000000 2.764480 4.415017 1.105477 2.229012 3.177202 2.163261 3.237378 4.574461 0.000000 2.764726 4.414014 1.105496 2.228907 3.176705 2.163190 3.236808 4.573820 1.775720 0.000000 4.420711 2.834975 2.225775 1.104317 3.204906 3.175084 2.180392 4.574168 2.992162 2.408681 0.000000 4.419901 2.835559 2.225624 1.104334 3.204316 3.174386 2.180206 4.573596 2.408616 2.992446 1.775220 0.000000 3.957356 3.048698 4.488293 4.295033 2.156848 3.315503 2.917674 1.105233 5.316722 5.011673 4.742629 5.062633 0.000000 3.955748 3.051465 4.488233 4.295765 2.156965 3.314769 2.919020 1.105240 5.012006 5.316196 5.064140 4.742637 1.771790 0.000000 2.891094 4.125280 4.292454 4.642015 2.193231 2.816947 3.552786 1.107869 4.871732 4.870604 5.345562 5.345420 1.788522 1.788523 0.000000 0.992362 5.050949 3.323773 4.373733 2.605829 1.973878 4.002071 2.805101 3.670335 3.670430 5.100082 5.099177 3.565969 3.563894 2.197024 0.000000 C6H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,3,4,5,6,7,1,2/CRV:4.3,5.3,6.3,8.1/rA:16OO1CCC3C3C3CHHHHHHHH/rB:;;s3;;s1s3s5;s2s4s5;s5;s3;s3;s4;s4;s8;s8;s8;s1;/rC:;;;;;;;;;;;;;;;; 2.9009405 1.9946594 1.2088659 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= 2080 NPrTT= 10632 LenC2= 2039 LenP2D= 7698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.32D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -383.193440279340 -383.097043213888 0.096397065453 -383.306789915954 -0.209746702066 -383.318246981309 -0.011457065356 -383.389046209616 -0.070799228307 -383.396476852341 -0.007430642725 -383.397038463369 -0.000561611028 -383.397127148912 -0.000088685543 -383.397133416778 -0.000006267867 -383.397133935161 -0.000000518382 -383.397197128438 -0.000063193278 -383.397197242621 -0.000000114182 -383.397197183068 0.000000059553 -383.397197271747 -0.000000088679 -383.397197275425 -0.000000003678 -383.397197275689 -0.000000000264 -383.397197275717 -0.000000000028 -383.397197275723 -0.000000000006 -383.397197276 18 3.815766070006e+02 -1.618989834714e+03 4.924124009874e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11816161. IVT= 47542 IEndB= 47542 NGot= 402653184 MDV= 391764147 LenX= 391764147 LenY= 391754490 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11811157. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.88D-15 1.96D-09 XBig12= 2.61D+02 1.44D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.88D-15 1.96D-09 XBig12= 1.04D+02 1.92D+00. 48 vectors produced by pass 2 Test12= 3.88D-15 1.96D-09 XBig12= 3.62D-01 1.01D-01. 48 vectors produced by pass 3 Test12= 3.88D-15 1.96D-09 XBig12= 3.51D-04 3.52D-03. 27 vectors produced by pass 4 Test12= 3.88D-15 1.96D-09 XBig12= 3.54D-08 2.65D-05. 3 vectors produced by pass 5 Test12= 3.88D-15 1.96D-09 XBig12= 4.36D-12 3.41D-07. 1 vectors produced by pass 6 Test12= 3.88D-15 1.96D-09 XBig12= 1.02D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 223 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.546 4.664 77.382 -0.004 -0.001 42.797 215.193 32.298 121.952 -0.024 -0.006 67.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT268.100S 2017-07-12T12:51:58.000+02:00 -18.82215 -18.73696 -9.98903 -9.97530 -9.92050 -9.91652 -9.90759 -9.90745 -1.00054 -0.93088 -0.78176 -0.69892 -0.63553 -0.61538 -0.54443 -0.50119 -0.45231 -0.43643 -0.39663 -0.37906 -0.36379 -0.36213 -0.35578 -0.34316 -0.33637 -0.33084 -0.31784 -0.29515 -0.21247 -0.18992 -0.06833 0.00786 0.02039 0.08345 0.10360 0.10822 0.13262 0.13405 0.14716 0.15014 0.16093 0.16539 0.19436 0.21771 0.23132 0.23592 0.25469 0.26353 0.26930 0.27514 0.29561 0.33794 0.34350 0.36792 0.37322 0.38929 0.40927 0.41093 0.42404 0.45489 0.45653 0.48231 0.50620 0.52358 0.57695 0.61278 0.64466 0.69074 0.73385 0.78547 0.82081 0.82799 0.85901 0.91475 0.93369 0.94375 0.97654 1.03378 1.04470 1.06263 1.09541 1.12497 1.14157 1.17444 1.24887 1.43774 1.63652 1.71974 22.31970 22.52722 22.57057 22.61183 22.65612 22.70860 41.47715 41.56497 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C H H H H H H H H -0.386148 -0.217480 -0.472690 -0.501923 0.140385 0.090778 0.029924 -0.738375 0.249204 0.249226 0.250003 0.249964 0.257530 0.257421 0.181887 0.360294 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.025854 -0.217480 0.025740 -0.001956 0.140385 0.090778 0.029924 -0.041537 0.00000 -1.40119614e+00 3.06169960e-02 5.11871091e-04 8.95459093e+01 4.66378081e+00 7.73824732e+01 -4.22184363e-03 -8.16038215e-04 4.27970835e+01 -66.0404 -17.7999 -6.9546 -0.0009 -0.0007 -0.0003 5.7420 105.5268 141.4078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -65.8996 105.5201 141.4065 231.7842 258.5890 318.2272 468.8987 508.5475 539.9320 540.6139 593.3954 642.2268 674.3103 829.7698 877.9531 990.2662 997.1074 1040.7526 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