Gaussian 09 GINC-KIMIK2102 CBGUSER 000151492 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 120.0624 0 1 AuxInfo=1/0/N:8,6,5,7,4,9,1,2,3/CRV:6.3,9.1/rA:21OOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s2s3s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17477.inp" -scrdir="/scratch/" chk=000151492.chk nprocshared=8 mem=21GB #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 000151492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 20 9 21 9 5 7 10 6 11 12 8 13 14 9 15 16 17 18 19 1.4266 0.9719 1.356 0.981 1.2241 1.5351 1.5293 1.0964 1.5332 1.097 1.0978 1.5209 1.0962 1.0964 1.5073 1.0972 1.0947 1.0945 1.0945 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 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 4 9 1 1 1 5 5 7 4 4 4 6 6 11 5 5 5 8 8 13 4 4 4 9 9 15 6 6 6 17 17 18 2 2 3 1 2 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 20 21 5 7 10 7 10 10 6 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 3 7 7 107.9032 111.9198 108.6621 108.4028 107.7414 112.0078 109.4066 110.5032 114.3726 109.2076 108.9685 109.0523 107.8931 107.0965 113.481 109.7153 109.1955 108.4753 108.9115 106.846 112.5424 108.8956 110.9074 107.3133 108.3207 108.7348 110.8702 110.35 110.8854 108.1671 108.3021 108.1686 123.4277 112.5967 123.9751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 21 21 1 1 1 7 7 7 10 10 10 1 1 1 5 5 5 10 10 10 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 4 4 15 15 16 16 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 4 4 4 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 5 7 10 3 7 6 11 12 6 11 12 6 11 12 9 15 16 9 15 16 9 15 16 8 13 14 8 13 14 8 13 14 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 168.9619 -69.0856 50.5193 -0.0975 -179.8634 -60.4128 177.0853 60.4101 179.8571 57.3552 -59.3199 56.9736 -65.5283 177.7966 57.5249 -61.3335 179.0514 177.4067 58.5483 -61.0668 -60.3331 -179.1915 61.1934 179.1471 57.6338 -59.1567 -58.2666 -179.7799 63.4296 57.7305 -63.7828 179.4267 59.9901 179.8122 -60.354 -177.8058 -57.9837 61.8501 -61.8644 57.9577 177.7915 -153.369 26.8667 -33.5894 146.6462 83.6437 -96.1206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2912 LenP2D= 10318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.82D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00282 0.00326 0.00489 0.00687 0.01593 0.02260 0.03432 0.03562 0.03580 0.04510 0.04700 0.04821 0.04873 0.04985 0.05547 0.05579 0.05608 0.07468 0.08313 0.08365 0.09335 0.12092 0.12208 0.13384 0.14948 0.15995 0.16001 0.16015 0.17440 0.17566 0.19599 0.21870 0.22034 0.23137 0.24429 0.26231 0.29075 0.29193 0.30612 0.30700 0.33724 0.33937 0.33995 0.34075 0.34082 0.34136 0.34251 0.34290 0.34298 0.34509 0.39163 0.43627 0.49032 0.51292 0.53062 0.89002 RFO step: Lambda=-6.83140322D-07. 1 2 3 0.00190735 0.00000260 0.00000000 0.00000332 0.00000271 0.00000271 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.77653 1.88301 2.63573 1.88343 2.37606 2.90354 2.92888 2.10574 2.91792 2.09726 2.09518 2.91641 2.08849 2.09693 2.86143 2.09545 2.08779 2.09211 2.08893 2.09089 1.87037 1.91268 1.86501 1.93331 1.91637 1.94636 1.90734 1.89527 1.96869 1.90557 1.88804 1.91555 1.91070 1.87266 1.96402 1.89198 1.90635 1.92520 1.91193 1.86139 1.96502 1.90395 1.94709 1.87801 1.90013 1.86577 1.94304 1.94232 1.93630 1.88058 1.87887 1.87990 2.11944 1.95806 2.20567 3.12002 -1.03985 1.05332 -0.02558 3.10976 -1.12622 3.02240 0.98984 3.04192 0.90736 -1.12520 0.94637 -1.18820 3.06243 1.03537 -1.04813 -3.10539 3.11015 1.02665 -1.03061 -1.07038 3.12931 1.07204 3.09324 0.95917 -1.06259 -1.06099 3.08811 1.06636 0.99010 -1.14398 3.11746 1.04078 3.13905 -1.05126 -3.12719 -1.02892 1.06395 -1.08341 1.01487 3.10774 2.81696 -0.33126 -1.36771 1.76726 0.64841 -2.49981 -0.00006 0.00002 -0.00006 -0.00002 0.00029 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00013 -0.00010 0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00012 0.00006 -0.00010 0.00005 0.00003 0.00002 -0.00005 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00027 0.00000 0.00005 0.00015 0.00011 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00007 -0.00005 0.00003 0.00004 -0.00005 0.00000 0.00002 -0.00006 -0.00006 -0.00006 0.00001 0.00001 0.00000 0.00003 0.00004 0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00006 -0.00004 0.00006 0.00008 0.00029 0.00007 0.00023 0.00010 0.00012 0.00003 0.00024 -0.00011 -0.00003 0.00007 -0.00012 -0.00022 -0.00008 -0.00003 -0.00033 -0.00018 0.00008 -0.00004 -0.00003 -0.00001 -0.00041 -0.00053 0.00031 -0.00023 0.00030 0.00024 -0.00007 -0.00053 0.00000 -0.00003 -0.00006 0.00008 0.00003 -0.00003 -0.00008 -0.00008 -0.00007 0.00012 0.00001 0.00011 -0.00038 0.00089 -0.00041 0.00033 -0.00048 0.00007 -0.00016 0.00011 -0.00006 0.00007 0.00003 0.00002 -0.00034 0.00026 0.00009 -0.00128 -0.00093 -0.00154 -0.00061 0.00092 -0.00148 -0.00156 -0.00148 -0.00154 -0.00162 -0.00154 -0.00098 -0.00106 -0.00098 0.00003 -0.00078 -0.00116 0.00043 -0.00039 -0.00077 0.00014 -0.00067 -0.00106 -0.00010 -0.00014 -0.00019 -0.00008 -0.00012 -0.00017 -0.00005 -0.00009 -0.00013 -0.00004 0.00002 0.00007 -0.00011 -0.00006 0.00000 0.00010 0.00015 0.00021 0.00132 0.00295 0.00244 0.00407 0.00244 0.00408 -0.00041 -0.00002 -0.00034 -0.00006 0.00032 -0.00022 0.00032 0.00005 0.00011 -0.00002 0.00002 0.00011 0.00005 0.00001 -0.00012 -0.00026 0.00012 0.00003 -0.00001 0.00000 -0.00012 -0.00039 0.00011 -0.00036 0.00035 -0.00020 0.00047 -0.00034 -0.00006 0.00008 0.00027 -0.00010 -0.00008 -0.00012 0.00006 -0.00013 -0.00002 0.00011 0.00008 -0.00012 -0.00105 -0.00093 -0.00006 0.00079 0.00075 0.00062 0.00014 0.00006 0.00007 -0.00009 -0.00008 -0.00012 0.00004 0.00029 -0.00034 -0.00033 -0.00072 -0.00115 0.00101 0.00050 -0.00090 -0.00080 -0.00085 -0.00042 -0.00031 -0.00036 -0.00017 -0.00007 -0.00012 0.00137 0.00167 0.00154 0.00115 0.00145 0.00131 0.00138 0.00169 0.00155 -0.00005 -0.00014 0.00008 -0.00005 -0.00014 0.00008 -0.00030 -0.00039 -0.00017 0.00048 0.00051 0.00044 0.00043 0.00046 0.00039 0.00041 0.00043 0.00037 0.00055 0.00002 -0.00072 -0.00126 0.00081 0.00027 -0.00012 0.00005 -0.00012 0.00004 0.00044 -0.00018 0.00056 -0.00006 0.00008 0.00005 -0.00010 -0.00011 -0.00003 -0.00002 -0.00045 -0.00044 0.00020 -0.00001 -0.00003 -0.00001 -0.00054 -0.00092 0.00042 -0.00059 0.00065 0.00004 0.00040 -0.00088 -0.00005 0.00006 0.00021 -0.00002 -0.00004 -0.00015 -0.00003 -0.00021 -0.00008 0.00023 0.00010 -0.00001 -0.00141 -0.00004 -0.00047 0.00114 0.00027 0.00068 -0.00002 0.00017 0.00001 -0.00002 -0.00005 -0.00010 -0.00030 0.00055 -0.00025 -0.00161 -0.00165 -0.00269 0.00039 0.00143 -0.00238 -0.00236 -0.00233 -0.00196 -0.00193 -0.00190 -0.00115 -0.00113 -0.00110 0.00140 0.00090 0.00037 0.00157 0.00107 0.00054 0.00152 0.00102 0.00049 -0.00015 -0.00028 -0.00011 -0.00013 -0.00026 -0.00009 -0.00035 -0.00048 -0.00030 0.00045 0.00052 0.00052 0.00032 0.00040 0.00039 0.00050 0.00058 0.00058 0.00187 0.00297 0.00171 0.00281 0.00326 0.00435 2.77640 1.88306 2.63561 1.88347 2.37649 2.90336 2.92944 2.10568 2.91800 2.09731 2.09508 2.91630 2.08846 2.09690 2.86097 2.09501 2.08799 2.09210 2.08889 2.09088 1.86983 1.91176 1.86544 1.93272 1.91702 1.94639 1.90775 1.89440 1.96864 1.90563 1.88825 1.91553 1.91065 1.87251 1.96399 1.89177 1.90627 1.92543 1.91203 1.86138 1.96361 1.90391 1.94662 1.87914 1.90040 1.86645 1.94302 1.94249 1.93631 1.88056 1.87881 1.87980 2.11914 1.95861 2.20542 3.11841 -1.04150 1.05063 -0.02518 3.11119 -1.12860 3.02005 0.98752 3.03997 0.90543 -1.12710 0.94521 -1.18933 3.06133 1.03677 -1.04723 -3.10502 3.11173 1.02772 -1.03007 -1.06886 3.13032 1.07253 3.09309 0.95889 -1.06269 -1.06113 3.08785 1.06627 0.98975 -1.14445 3.11715 1.04123 3.13958 -1.05074 -3.12687 -1.02852 1.06434 -1.08290 1.01545 3.10831 2.81883 -0.32829 -1.36600 1.77007 0.65166 -2.49546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000286 0.000055 0.008432 0.001908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041785e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 20 9 21 9 5 7 10 6 11 12 8 13 14 9 15 16 17 18 19 1.4693 0.9964 1.3948 0.9967 1.2574 1.5365 1.5499 1.1143 1.5441 1.1098 1.1087 1.5433 1.1052 1.1096 1.5142 1.1089 1.1048 1.1071 1.1054 1.1065 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 4 9 1 1 1 5 5 7 4 4 4 6 6 11 5 5 5 8 8 13 4 4 4 9 9 15 6 6 6 17 17 18 2 2 3 1 2 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 20 21 5 7 10 7 10 10 6 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 3 7 7 107.1643 109.5883 106.8574 110.7704 109.7999 111.5179 109.2827 108.5912 112.7979 109.1812 108.1768 109.7532 109.4748 107.2957 112.53 108.4026 109.2261 110.3056 109.5456 106.6498 112.5873 109.0881 111.5602 107.6018 108.8692 106.9008 111.328 111.2869 110.942 107.7493 107.6511 107.7103 121.4347 112.1884 126.3758 -DE/DX = 0.0|-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|-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 = -0.0003|-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 = 0.0001|-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 20 20 20 21 21 1 1 1 7 7 7 10 10 10 1 1 1 5 5 5 10 10 10 4 4 4 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 4 4 15 15 16 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 4 4 4 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 5 7 10 3 7 6 11 12 6 11 12 6 11 12 9 15 16 9 15 16 9 15 16 8 13 14 8 13 14 8 13 14 17 18 19 17 18 19 17 18 19 2 3 2 3 2 178.7643 -59.5793 60.351 -1.4655 178.1762 -64.5275 173.171 56.7139 174.2894 51.9879 -64.4693 54.2228 -68.0787 175.4641 59.3224 -60.0533 -177.9259 178.1986 58.8229 -59.0496 -61.3283 179.296 61.4234 177.2298 54.9561 -60.8819 -60.7905 176.9358 61.0978 56.7288 -65.5449 178.617 59.6323 179.8546 -60.2329 -179.1749 -58.9527 60.9599 -62.0746 58.1477 178.0602 161.3999 -18.9798 -78.364 101.2563 37.1509 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:8,6,5,7,4,9,1,2,3/CRV:6.3,9.1/rA:21OOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s2s3s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.901584 0.000000 3.033060 2.272851 0.000000 1.426606 3.682313 2.860474 0.000000 2.406944 4.877918 4.370822 1.535129 0.000000 2.966533 6.205275 5.328603 2.578739 1.533202 0.000000 2.398188 2.383544 2.415004 1.529257 2.540610 3.928523 0.000000 4.360137 7.416278 6.760702 3.935665 2.553794 1.520851 5.093995 0.000000 2.878772 1.356010 1.224062 2.525428 3.888095 5.103198 1.507263 6.413600 0.000000 2.047089 4.106141 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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 1.13227 0.85954 0.93931 0.91148 1.17822 1.13530 1.15772 0.39510 0.33823 0.40673 1.13230 0.85942 0.95405 0.86547 1.01931 1.22162 1.23471 0.20239 0.42872 0.46530 1.13247 0.85923 0.97240 0.84185 1.29599 1.06130 1.04637 0.44010 0.23684 0.34972 1.17440 0.81412 0.74456 0.52990 0.89904 0.83480 0.83247 0.06405 0.09085 0.05977 1.17427 0.81417 0.72820 0.60570 0.86060 0.88929 0.92780 0.03375 0.14297 0.19466 1.17424 0.81428 0.72509 0.59239 0.85298 0.89288 0.93257 0.03229 0.14174 0.21089 1.17421 0.81410 0.73151 0.61685 0.85212 0.91035 0.95167 0.07510 0.14157 0.25263 1.17422 0.81434 0.72664 0.67088 0.88930 0.91145 0.92271 0.15748 0.20325 0.22693 1.17461 0.81393 0.80990 0.21618 0.88430 0.83609 0.73634 0.11657 0.11088 0.14956 0.52163 0.26455 0.51689 0.29629 0.51549 0.28207 0.51573 0.24232 0.51958 0.29012 0.50802 0.23257 0.51005 0.24007 0.51609 0.27852 0.51548 0.26403 0.51546 0.27087 0.49378 0.14778 0.47771 0.14110 -1.1475 -1.4164 -0.6412 1.9324 -47.6137 -57.2976 -57.2546 0.3843 -3.6894 1.8978 6.4416 -3.2423 -3.1993 0.3843 -3.6894 1.8978 -84.8845 8.2261 -2.3601 -2.7787 1.3336 11.2481 -7.9416 -2.2002 0.8435 -9.4969 -1776.8719 -242.9264 -141.6845 39.4376 -33.4191 -0.9286 7.6982 5.7595 -1.5492 -417.1945 -368.2295 -61.3781 19.9288 -2.8641 -0.2073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:8,6,5,7,4,9,1,2,3/CRV:6.3,9.1/rA:21OOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s2s3s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.350632 0.000000 2.832643 2.314204 0.000000 1.469274 3.764129 2.912907 0.000000 2.414307 4.950950 4.422450 1.536488 0.000000 2.973192 6.275796 5.365925 2.565858 1.544098 0.000000 2.485168 2.415235 2.476298 1.549897 2.551457 3.936697 0.000000 4.351139 7.509570 6.813592 3.940727 2.567527 1.543300 5.118314 0.000000 2.986285 1.394768 1.257355 2.549077 3.905875 5.113469 1.514201 6.442615 0.000000 2.123587 3.959139 2.989906 1.114307 2.175606 2.765102 2.178321 4.225140 2.799471 0.000000 3.379171 4.966594 4.895220 2.170953 1.109824 2.185015 2.723096 2.823578 4.159397 2.555516 0.000000 2.605735 5.181514 4.749392 2.157055 1.108719 2.180600 2.808207 2.786614 4.191576 3.080400 1.786791 0.000000 2.576730 6.499371 5.239157 2.755381 2.164052 1.105180 4.226988 2.187919 5.216573 3.021255 3.085850 2.530664 0.000000 3.404124 6.379715 5.434397 2.816754 2.178069 1.109645 4.212535 2.181503 5.245118 2.556397 2.519973 3.094296 1.776369 0.000000 2.733187 2.807319 3.048761 2.180782 2.778750 4.247075 1.108863 5.240938 2.130227 3.093490 3.023932 2.578579 4.468867 4.767687 0.000000 3.449570 2.521934 3.265449 2.209361 2.817079 4.228818 1.104809 5.258145 2.143705 2.544496 2.529419 3.198632 4.762110 4.377291 1.778337 0.000000 4.995326 7.584977 7.191270 4.282163 2.837252 2.202338 5.263895 1.107099 6.662075 4.491851 2.641898 3.143349 3.114801 2.552715 5.424446 5.170232 0.000000 5.016643 8.430226 7.551357 4.759336 3.530682 2.200541 6.060513 1.105412 7.303232 4.899183 3.833386 3.806288 2.540515 2.526008 6.243809 6.235726 1.787110 0.000000 4.474800 7.700021 7.052746 4.249936 2.835772 2.196969 5.288378 1.106454 6.651004 4.778235 3.200467 2.600775 2.548605 3.107640 5.177503 5.515542 1.786832 1.786144 0.000000 0.996448 3.964206 2.063639 2.003946 3.278304 3.858884 2.638016 5.296809 2.586021 2.366660 4.132806 3.525236 3.440585 4.117676 3.004416 3.657608 5.913370 5.920897 5.466078 0.000000 4.890496 0.996667 2.388545 4.494218 5.796178 7.045549 3.282175 8.348815 1.967441 4.592267 5.883239 6.041130 7.178334 7.101300 3.666756 3.481872 8.476264 9.228880 8.554067 4.327095 0.000000 4.4144905 0.6299741 0.5732327 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= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2909 LenP2D= 10278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.89D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -460.648507007555 -460.748137732454 -0.099630724899 -460.847854384388 -0.099716651933 -460.047247276998 0.800607107389 -460.844053584926 -0.796806307928 -460.937485626582 -0.093432041656 -460.938815050784 -0.001329424202 -460.939012072126 -0.000197021342 -460.939033694426 -0.000021622300 -460.939013530833 0.000020163593 -460.939013092486 0.000000438347 -460.939013733356 -0.000000640870 -460.939013747710 -0.000000014354 -460.939013762463 -0.000000014753 -460.939013763210 -0.000000000747 -460.939013763225 -0.000000000015 -460.939013763215 0.000000000010 -460.939013763 17 4.593337109583e+02 -2.013273090802e+03 6.259410448808e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22514291. IVT= 59176 IEndB= 59176 NGot= 2818572288 MDV= 2797025823 LenX= 2797025823 LenY= 2797012386 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.51463286e-01 -5.57269077e-01 -2.52285414e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013789307 0.009129428 0.026697156 -0.010070039 -0.022227661 0.013754487 -0.011588243 0.045437152 -0.018155692 0.006415933 -0.009155375 -0.011891806 -0.000764910 0.002463369 0.003655407 -0.004706445 0.005704601 0.000283682 -0.000799574 -0.007061327 0.004588312 0.001389148 -0.002285398 -0.000872151 0.026146058 -0.022157471 0.001721152 -0.000768837 0.000081951 -0.012479754 -0.000998303 -0.005531300 -0.005757675 -0.001917639 -0.004504654 0.006200480 -0.004142067 0.004698650 0.003451297 -0.000916043 0.005316762 -0.006903638 0.001547563 -0.005658512 0.002344265 -0.000203391 -0.006841872 -0.005124559 0.002547659 -0.006150554 -0.004959846 0.006372704 0.003148674 -0.000135119 0.001602019 -0.004246291 0.006168971 -0.012225354 0.013336582 -0.001211160 -0.010709546 0.006503247 -0.001373811 0.045437152 0.010606787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.949441444260 -460.949565700741 -0.000124256481 -460.949558381694 0.000007319047 -460.949566841432 -0.000008459738 -460.949433390376 0.000133451056 -460.949433425087 -0.000000034710 -460.949433489916 -0.000000064829 -460.949433503659 -0.000000013743 -460.949433507952 -0.000000004293 -460.949433508494 -0.000000000542 -460.949433508510 -0.000000000016 -460.949433508513 -0.000000000003 -460.949433509 12 4.587558160802e+02 -2.001401312442e+03 6.203965848487e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22513240. IVT= 59176 IEndB= 59176 NGot= 2818572288 MDV= 2797025823 LenX= 2797025823 LenY= 2797012386 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= 6555 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 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 -18.827945 -18.786677 -18.743862 -10.057117 -9.955569 -9.925664 -9.891355 -9.882973 -9.876605 -1.035477 -0.954846 -0.915132 -0.732282 -0.700231 -0.639710 -0.580636 -0.535199 -0.514016 -0.466158 -0.457966 -0.429044 -0.422346 -0.395845 -0.387692 -0.374085 -0.352116 -0.348354 -0.332887 -0.323322 -0.297331 -0.294355 -0.285088 -0.279042 -0.271884 -0.245696 -0.210948 -0.068903 0.025156 0.072330 0.083777 0.097132 0.109617 0.123106 0.127722 0.139991 0.150421 0.160096 0.176065 0.178019 0.182179 0.187621 0.197299 0.208518 0.222506 0.234708 0.240885 0.251983 0.277243 0.281048 0.288181 0.318711 0.329447 0.342698 0.348269 0.356461 0.372890 0.391778 0.417606 0.432166 0.444769 0.465792 0.478703 0.503695 0.516177 0.579122 0.599726 0.629242 0.663003 0.693268 0.727468 0.776843 0.792910 0.813878 0.853808 0.880838 0.902378 0.923189 0.940743 0.979461 0.999081 1.012610 1.040272 1.055660 1.081037 1.093398 1.104579 1.151460 1.187563 1.196622 1.253669 1.335296 1.453013 1.540491 1.668338 1.681758 22.363718 22.499906 22.576427 22.629390 22.648717 22.679064 41.433394 41.504275 41.526178 29.115962 29.117281 29.118473 15.957896 15.960861 15.954723 15.957061 15.958644 15.957750 2.509095 2.826183 2.524402 1.561947 1.417868 1.533784 1.750263 1.657586 1.268292 1.265548 1.731892 2.140392 1.432322 1.327220 1.148786 1.346869 1.813885 1.702252 1.255441 1.176555 1.558736 2.367937 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13235 0.85949 0.94185 0.92688 1.15378 1.12980 1.15614 0.38711 0.36292 0.42048 1.13238 0.85935 0.95644 0.88743 0.99703 1.19152 1.25484 0.20628 0.41601 0.50259 1.13253 0.85919 0.97403 0.86065 1.29342 1.05033 1.03452 0.45545 0.22036 0.38220 1.17447 0.81411 0.74179 0.55132 0.89077 0.80911 0.83217 0.06205 0.08220 0.07878 1.17430 0.81419 0.72762 0.61373 0.85719 0.88272 0.92140 0.03155 0.14130 0.19867 1.17429 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-56.0514 0.2915 -0.6478 -2.0384 6.0479 -4.5994 -1.4485 0.2915 -0.6478 -2.0384 -84.7211 3.6945 -7.7515 0.1330 -1.1440 -5.1684 -12.1090 -1.7335 -1.6549 0.0480 -1806.7256 -274.4521 -129.0598 38.9030 36.6978 -4.7467 -20.8618 11.5974 -30.2712 -440.0247 -367.8987 -62.9409 -16.0100 -2.1969 -4.2362 0 -460.9494335 4.774E-9 8.794E-5 4.4964857,-3.4195618,-1.0769239,0.2167279,-0.4816521,-1.5155277 C01 [X(C6H12O3)] -0.5268432 -0.7384034 -0.5407321 @ -0.000066179 -0.000101365 -0.000005932 0.000005015 -0.000023695 0.000012152 -0.000028583 0.000286540 0.000008079 0.000210963 0.000238337 0.000031541 -0.000105496 -0.000022374 0.000006441 0.000063592 -0.000003035 -0.000016060 -0.000284432 -0.000145613 0.000159165 -0.000023820 0.000018761 -0.000008516 0.000149418 -0.000273596 -0.000058275 -0.000091242 -0.000048418 -0.000017683 0.000024313 -0.000015970 0.000021587 0.000017609 0.000004007 -0.000016042 -0.000023094 -0.000000829 -0.000005102 -0.000007096 -0.000007918 0.000003048 0.000070964 0.000074293 -0.000073502 0.000052567 -0.000017728 -0.000056000 0.000008908 -0.000001258 0.000006480 0.000000502 -0.000014977 0.000010645 0.000005015 0.000002015 -0.000005621 -0.000026450 0.000005629 0.000002954 0.000047525 0.000047195 0.000000640 120.0624 AuxInfo=1/0/N:8,6,5,7,4,9,1,2,3/CRV:6.3,9.1/rA:21OOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s2s3s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000151492 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:8,6,5,7,4,9,1,2,3/CRV:6.3,9.1/rA:21OOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s2s3s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18520.inp" -scrdir="/scratch/" chk=000151492-Freq.chk nprocshared=8 mem=21GB #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 000151492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000293 0.000090 0.026503 0.007073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.591655e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 461.2994788665 114 264 114 36 36 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 21 21 21 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 0 120.0624 AuxInfo=1/0/N:8,6,5,7,4,9,1,2,3/CRV:6.3,9.1/rA:21OOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s2s3s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.350633 0.000000 2.832644 2.314204 0.000000 1.469274 3.764129 2.912907 0.000000 2.414306 4.950950 4.422450 1.536487 0.000000 2.973192 6.275796 5.365925 2.565857 1.544098 0.000000 2.485168 2.415235 2.476298 1.549896 2.551456 3.936696 0.000000 4.351138 7.509570 6.813592 3.940727 2.567526 1.543300 5.118313 0.000000 2.986285 1.394768 1.257354 2.549077 3.905875 5.113469 1.514201 6.442615 0.000000 2.123587 3.959139 2.989906 1.114307 2.175605 2.765102 2.178320 4.225140 2.799470 0.000000 3.379171 4.966594 4.895221 2.170953 1.109825 2.185015 2.723097 2.823578 4.159397 2.555516 0.000000 2.605735 5.181514 4.749391 2.157055 1.108720 2.180600 2.808207 2.786614 4.191576 3.080399 1.786791 0.000000 2.576730 6.499371 5.239157 2.755381 2.164052 1.105180 4.226988 2.187919 5.216573 3.021255 3.085850 2.530664 0.000000 3.404123 6.379714 5.434397 2.816754 2.178069 1.109645 4.212534 2.181503 5.245117 2.556397 2.519973 3.094296 1.776369 0.000000 2.733187 2.807319 3.048761 2.180782 2.778750 4.247075 1.108863 5.240938 2.130227 3.093490 3.023933 2.578578 4.468867 4.767687 0.000000 3.449570 2.521934 3.265448 2.209361 2.817079 4.228818 1.104809 5.258145 2.143705 2.544496 2.529420 3.198633 4.762110 4.377291 1.778337 0.000000 4.995327 7.584978 7.191270 4.282164 2.837252 2.202339 5.263895 1.107100 6.662076 4.491851 2.641898 3.143350 3.114802 2.552716 5.424446 5.170232 0.000000 5.016643 8.430226 7.551357 4.759337 3.530683 2.200542 6.060514 1.105413 7.303232 4.899183 3.833386 3.806289 2.540515 2.526009 6.243809 6.235726 1.787111 0.000000 4.474800 7.700021 7.052746 4.249936 2.835773 2.196970 5.288378 1.106453 6.651005 4.778236 3.200468 2.600776 2.548605 3.107641 5.177504 5.515543 1.786833 1.786144 0.000000 0.996448 3.964206 2.063640 2.003946 3.278304 3.858883 2.638016 5.296808 2.586021 2.366660 4.132807 3.525235 3.440585 4.117675 3.004417 3.657608 5.913370 5.920896 5.466078 0.000000 4.890497 0.996667 2.388545 4.494218 5.796178 7.045549 3.282175 8.348815 1.967441 4.592267 5.883240 6.041131 7.178335 7.101300 3.666756 3.481871 8.476264 9.228880 8.554068 4.327095 0.000000 C6H12O3 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 0 120.0624 AuxInfo=1/0/N:8,6,5,7,4,9,1,2,3/CRV:6.3,9.1/rA:21OOO1CCCCCC3HHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s2s3s7;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 4.4144911 0.6299741 0.5732327 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= 3081 NPrTT= 15450 LenC2= 2909 LenP2D= 10278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.89D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -460.668965015960 -460.761905823623 -0.092940807663 -460.839575071030 -0.077669247407 -460.138640855943 0.700934215087 -460.876717078316 -0.738076222373 -460.946446685391 -0.069729607075 -460.948862111299 -0.002415425908 -460.949401835068 -0.000539723769 -460.949422052685 -0.000020217617 -460.949436951604 -0.000014898920 -460.949436710430 0.000000241174 -460.949437020005 -0.000000309574 -460.949437042419 -0.000000022414 -460.949437047770 -0.000000005351 -460.949437048358 -0.000000000589 -460.949437048369 -0.000000000011 -460.949437048383 -0.000000000014 -460.949437048 17 4.587557828750e+02 -2.001401224704e+03 6.203965259141e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22513432. IVT= 59368 IEndB= 59368 NGot= 2818572288 MDV= 2797025631 LenX= 2797025631 LenY= 2797012194 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22509118. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.25D-15 1.52D-09 XBig12= 8.98D+01 5.40D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 5.95D+01 2.67D+00. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 1.45D-01 5.38D-02. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 4.04D-05 6.71D-04. 28 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 1.86D-09 5.34D-06. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 1.48D-13 3.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 283 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.643 0.691 72.522 1.725 -1.232 57.231 121.103 3.456 139.573 4.320 -2.346 95.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT354.500S Sat Sep 2 17:28:04 2017 -18.82795 -18.78668 -18.74387 -10.05712 -9.95557 -9.92567 -9.89135 -9.88296 -9.87660 -1.03548 -0.95485 -0.91513 -0.73228 -0.70023 -0.63971 -0.58064 -0.53520 -0.51401 -0.46616 -0.45797 -0.42905 -0.42235 -0.39585 -0.38769 -0.37408 -0.35212 -0.34836 -0.33288 -0.32332 -0.29733 -0.29436 -0.28509 -0.27904 -0.27189 -0.24570 -0.21095 -0.06891 0.02516 0.07232 0.08378 0.09713 0.10962 0.12310 0.12772 0.13999 0.15042 0.16009 0.17607 0.17802 0.18218 0.18762 0.19730 0.20851 0.22251 0.23471 0.24089 0.25198 0.27723 0.28105 0.28819 0.31870 0.32945 0.34270 0.34824 0.35645 0.37289 0.39177 0.41759 0.43216 0.44476 0.46580 0.47870 0.50370 0.51616 0.57912 0.59973 0.62924 0.66300 0.69327 0.72746 0.77683 0.79292 0.81387 0.85381 0.88083 0.90237 0.92318 0.94075 0.97947 0.99909 1.01261 1.04027 1.05566 1.08103 1.09339 1.10458 1.15146 1.18756 1.19663 1.25367 1.33531 1.45301 1.54048 1.66833 1.68175 22.36371 22.49991 22.57643 22.62939 22.64872 22.67907 41.43339 41.50427 41.52617 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 O O O C C C C C C H H H H H H H H H H H H -0.470794 -0.403847 -0.262656 -0.036881 -0.362520 -0.357454 -0.516717 -0.697210 0.201341 0.190854 0.182660 0.204292 0.243625 0.183545 0.267646 0.250333 0.203431 0.217971 0.213029 0.367898 0.381454 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.102896 -0.022393 -0.262656 0.153972 0.024433 0.069716 0.001262 -0.062779 0.201341 0.00000 -5.21642243e-01 -8.74222510e-01 -2.80919847e-01 9.56426687e+01 6.90502095e-01 7.25217353e+01 1.72534307e+00 -1.23241332e+00 5.72311569e+01 -13.4632 -9.6569 -0.0013 -0.0012 -0.0009 0.3154 45.3469 61.5813 77.2827 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.3201 61.5718 77.2293 102.6807 139.7416 222.6425 228.9174 290.1462 332.7217 355.3301 448.4287 494.1953 537.7497 572.1565 622.0574 668.1997 740.2122 823.8550 851.8561 859.0070 908.2042 970.6342 1019.9388 1044.8730 1060.9122 1082.1788 1103.4447 1128.9791 1193.0923 1222.7703 1235.9898 1266.1884 1283.5315 1295.5960 1327.0917 1343.5017 1357.6214 1386.8841 1397.9660 1414.0126 1447.8516 1475.0080 1477.4831 1485.9733 1640.8146 2930.9505 2965.6583 2970.3635 2974.9406 2993.3587 3023.3577 3045.6076 3065.0541 3071.7484 3072.9507 3471.0059 3502.3049 4.1199 3.7805 2.3107 2.7731 2.8792 3.9986 1.1502 4.2148 5.2195 3.4715 1.9059 2.3088 3.0799 1.0605 2.3289 1.8015 1.1431 2.3923 3.8532 1.5562 1.9846 1.7581 3.6376 2.0992 2.3476 2.3314 1.6596 2.3527 1.3029 1.2747 1.4243 1.2320 1.2041 1.1511 1.2504 1.7445 1.7289 1.2499 1.6413 1.1206 1.0848 1.0512 1.0437 1.0804 7.6536 1.0837 1.0570 1.0381 1.0667 1.0626 1.0960 1.0990 1.0969 1.0988 1.1008 1.0652 1.0638 0.0050 0.0084 0.0081 0.0172 0.0331 0.1168 0.0355 0.2091 0.3404 0.2582 0.2258 0.3322 0.5247 0.2045 0.5310 0.4739 0.3690 0.9567 1.6474 0.6766 0.9645 0.9759 2.2295 1.3503 1.5568 1.6087 1.1906 1.7668 1.0927 1.1229 1.2819 1.1638 1.1688 1.1384 1.2975 1.8552 1.8775 1.4164 1.8899 1.3201 1.3399 1.3475 1.3424 1.4056 12.1405 5.4852 5.4775 5.3964 5.5621 5.6099 5.9027 6.0064 6.0713 6.1086 6.1245 7.5609 7.6882 0.5477 0.4805 0.8497 1.9904 1.2369 2.2257 0.1897 3.5004 6.3306 0.6883 11.2449 13.6993 66.1758 188.9373 59.2237 104.0765 3.3108 25.0075 2.4324 3.5512 2.3887 10.5998 20.9176 12.1865 223.3189 95.5551 2.7325 31.3472 1.1205 14.9657 6.5554 29.7305 11.3059 8.0416 8.5548 42.2137 29.6546 25.2981 40.4666 30.7757 8.8532 4.0269 11.5241 14.5582 197.4542 46.9165 13.0346 47.2283 42.2658 9.8181 25.5651 0.4728 3.8742 51.7259 93.9964 59.6470 17.9758 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.08 0.09 -0.06 0.07 0.30 0.05 -0.02 -0.20 0.01 0.00 -0.06 0.00 -0.03 -0.10 0.02 0.07 0.08 0.01 -0.06 -0.19 0.01 0.03 0.06 0.00 0.00 -0.05 0.03 0.13 -0.04 0.04 0.03 -0.25 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