Gaussian 09 GINC-KIMIK2072 CBGUSER 000029635 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.10459999999995 0 1 AuxInfo=1/0/N:14,13,8,12,11,6,7,5,10,9,4,3,2,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.1,12.1/rA:28OOO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;s1s3;s2s4;s9;s10;s11;s12;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28890.inp" -scrdir="/scratch/" chk=000029635.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 000029635 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 5 9 7 10 9 10 6 8 15 7 16 17 18 19 20 21 22 11 12 13 23 14 24 25 26 27 28 1.425 1.363 1.4213 1.3645 1.2208 1.2209 1.5298 1.5225 1.0978 1.5246 1.0978 1.097 1.0965 1.096 1.0938 1.096 1.0952 1.4775 1.4776 1.336 1.0842 1.336 1.0843 1.0849 1.0845 1.0851 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 7 1 1 1 6 6 8 5 5 5 7 7 16 2 2 2 6 6 18 5 5 5 20 20 21 1 1 3 2 2 4 9 9 13 10 10 14 11 11 25 12 12 27 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 10 6 8 15 8 15 15 7 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 3 11 11 4 12 12 13 23 23 14 24 24 25 26 26 27 28 28 115.6971 115.836 110.046 108.7417 108.8596 111.5434 108.3037 109.305 112.3942 110.0038 110.4252 108.2914 109.263 106.254 108.791 109.4108 109.2388 109.9323 110.3645 109.0859 112.6721 110.9152 110.8193 106.9 107.0079 108.3076 126.7556 107.8761 125.3682 126.6265 108.0191 125.3543 120.0529 119.1691 120.7779 120.053 119.1537 120.7933 120.0183 122.5161 117.4656 120.0038 122.5293 117.4668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 9 9 9 5 5 10 10 10 7 7 1 1 1 8 8 8 15 15 15 1 1 1 6 6 6 15 15 15 5 5 5 16 16 16 17 17 17 1 1 3 3 2 2 4 4 9 9 23 23 10 10 24 24 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 9 9 7 7 7 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 8 15 3 11 6 18 19 4 12 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 2 18 19 2 18 19 2 18 19 13 23 13 23 14 24 14 24 25 26 25 26 27 28 27 28 179.6036 -57.9457 61.0545 -30.0051 150.0847 179.9982 59.8857 -59.4662 -0.007 -179.9176 -61.3743 59.3727 176.336 177.8445 -61.4085 55.5548 57.5158 178.2629 -64.7738 66.6587 -53.1373 -173.4744 -171.8008 68.4032 -51.9339 -52.0619 -171.8579 67.805 -179.2948 -59.5058 60.8665 58.9778 178.7668 -60.861 -56.3496 63.4393 -176.1884 179.9769 -0.0736 0.0651 -179.9854 179.9766 -0.0415 0.0646 -179.9535 179.9677 -0.0195 0.0191 -179.9681 179.9966 -0.0062 0.015 -179.9878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5527 LenP2D= 18188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.96D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00393 0.00441 0.00796 0.01062 0.01065 0.01337 0.02049 0.02053 0.02160 0.02284 0.02848 0.02925 0.02935 0.02937 0.03465 0.03620 0.04259 0.04907 0.05231 0.05392 0.05501 0.05651 0.05678 0.06210 0.08042 0.08375 0.11096 0.12219 0.13513 0.15193 0.15852 0.15985 0.16000 0.16000 0.16000 0.16007 0.16039 0.16095 0.17511 0.19360 0.21502 0.22001 0.22072 0.22303 0.24292 0.24895 0.24997 0.25016 0.26373 0.27419 0.29619 0.29971 0.30808 0.33804 0.33972 0.34003 0.34071 0.34088 0.34206 0.34256 0.34456 0.34658 0.35247 0.35393 0.35402 0.35468 0.35483 0.35532 0.35696 0.41587 0.42194 0.51890 0.52538 0.58115 0.60049 0.89512 0.95010 RFO step: Lambda=-7.19856003D-07. 1 2 3 0.00279991 0.00000643 0.00000000 0.00000437 0.00000077 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.84909 2.65082 2.81777 2.64994 2.37370 2.37225 2.90126 2.89916 2.09290 2.89000 2.08893 2.09064 2.09057 2.08526 2.08329 2.08685 2.08886 2.80898 2.80891 2.56650 2.06908 2.56650 2.06905 2.06905 2.07184 2.06901 2.07182 2.03754 2.02120 1.84156 1.90280 1.86634 1.98151 1.94699 1.91910 1.96322 1.91108 1.89068 1.91327 1.90862 1.87477 1.85415 1.89554 1.90106 1.96305 1.95670 1.89155 1.93073 1.93122 1.92032 1.90275 1.88609 1.89169 2.15483 1.91604 2.21230 2.14945 1.91736 2.21636 2.11460 2.03241 2.13617 2.11397 2.03246 2.13675 2.12127 2.10099 2.06092 2.12201 2.09969 2.06148 2.71802 -1.43105 0.64308 -0.01641 3.13062 3.13459 1.01913 -1.03766 -0.00846 3.13896 -1.09477 1.03710 3.07664 3.10573 -1.04559 0.99395 0.92566 3.05753 -1.18611 1.08068 -1.02989 -3.11982 3.12803 1.01746 -1.07247 -0.96018 -3.07075 1.12250 -3.10217 -1.03061 1.10629 1.05039 3.12194 -1.02434 -1.00070 1.07085 -3.07544 3.13430 -0.00594 -0.00163 3.14131 3.13244 -0.00906 -0.00303 3.13865 -3.14010 0.00032 0.00006 3.14048 3.14129 -0.00040 -0.00040 3.14110 -0.00010 0.00001 -0.00021 0.00000 0.00014 0.00015 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00006 -0.00007 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00012 -0.00012 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00012 0.00013 -0.00014 -0.00013 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00008 0.00001 0.00006 -0.00005 -0.00016 -0.00015 -0.00046 0.00005 0.00004 0.00004 0.00020 -0.00002 0.00006 0.00011 0.00008 0.00008 0.00001 0.00011 0.00022 0.00011 0.00009 0.00011 0.00007 0.00005 0.00006 0.00005 0.00005 0.00012 0.00006 -0.00035 -0.00036 0.00043 -0.00012 0.00017 0.00022 -0.00032 0.00011 -0.00030 0.00016 0.00043 -0.00008 -0.00029 -0.00003 0.00002 0.00002 0.00011 0.00015 0.00014 0.00009 0.00023 -0.00021 -0.00013 -0.00013 0.00027 0.00007 -0.00035 0.00019 -0.00011 -0.00007 0.00004 0.00002 -0.00006 0.00003 0.00014 -0.00016 -0.00007 0.00016 -0.00009 -0.00007 0.00013 -0.00006 0.00000 -0.00054 -0.00023 -0.00155 -0.00147 0.00048 0.00064 0.00046 0.00116 -0.00112 0.00025 0.00032 0.00012 0.00098 0.00105 0.00085 0.00065 0.00071 0.00052 0.00041 0.00052 0.00048 -0.00034 -0.00023 -0.00027 -0.00003 0.00008 0.00004 0.00026 0.00005 0.00035 0.00022 0.00001 0.00031 -0.00003 -0.00024 0.00006 -0.00010 -0.00017 -0.00001 -0.00008 0.00122 0.00129 -0.00117 -0.00109 0.00010 -0.00049 0.00017 -0.00042 0.00015 0.00006 0.00007 -0.00002 -0.00011 -0.00003 -0.00087 -0.00015 0.00031 0.00025 0.00035 0.00014 0.00000 0.00018 -0.00027 0.00010 0.00001 -0.00001 0.00016 -0.00011 0.00002 -0.00014 -0.00021 -0.00016 -0.00008 -0.00015 -0.00006 0.00002 -0.00008 0.00003 -0.00004 0.00018 0.00019 0.00082 -0.00005 -0.00038 0.00065 -0.00025 -0.00079 0.00026 0.00000 0.00063 -0.00028 -0.00059 -0.00002 0.00071 0.00037 0.00021 -0.00019 -0.00059 -0.00044 -0.00072 0.00012 0.00029 0.00012 -0.00048 0.00069 -0.00029 -0.00018 0.00048 -0.00023 0.00019 0.00006 -0.00016 0.00019 -0.00002 -0.00013 -0.00002 0.00015 0.00002 -0.00004 0.00003 0.00004 0.00003 -0.00008 -0.00355 -0.00232 -0.00349 0.00244 0.00147 -0.00263 -0.00301 -0.00281 0.00206 -0.00189 -0.00241 -0.00260 -0.00226 -0.00326 -0.00344 -0.00311 -0.00251 -0.00269 -0.00236 -0.00420 -0.00395 -0.00507 -0.00280 -0.00255 -0.00367 -0.00326 -0.00301 -0.00413 -0.00021 0.00058 -0.00058 -0.00019 0.00060 -0.00056 0.00035 0.00114 -0.00002 0.00043 0.00058 -0.00058 -0.00043 0.00172 0.00179 -0.00242 -0.00235 -0.00018 0.00070 -0.00034 0.00054 0.00018 0.00006 0.00010 -0.00002 -0.00019 -0.00002 -0.00081 -0.00020 0.00015 0.00009 -0.00011 0.00019 0.00004 0.00022 -0.00007 0.00008 0.00007 0.00010 0.00024 -0.00003 0.00004 -0.00003 0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00006 -0.00002 0.00007 0.00001 0.00030 0.00024 0.00047 -0.00041 0.00006 0.00054 -0.00008 -0.00057 -0.00006 0.00012 0.00034 -0.00013 -0.00017 -0.00010 0.00042 0.00034 0.00024 -0.00017 -0.00048 -0.00029 -0.00058 0.00021 0.00052 -0.00009 -0.00061 0.00055 -0.00002 -0.00011 0.00013 -0.00005 0.00008 -0.00001 -0.00012 0.00021 -0.00009 -0.00010 0.00012 -0.00001 -0.00005 0.00012 -0.00007 -0.00003 0.00016 -0.00013 -0.00355 -0.00285 -0.00372 0.00089 0.00000 -0.00215 -0.00237 -0.00235 0.00322 -0.00301 -0.00217 -0.00228 -0.00215 -0.00227 -0.00239 -0.00226 -0.00186 -0.00198 -0.00184 -0.00378 -0.00342 -0.00458 -0.00314 -0.00278 -0.00393 -0.00329 -0.00293 -0.00409 0.00005 0.00063 -0.00024 0.00003 0.00061 -0.00026 0.00032 0.00091 0.00004 0.00033 0.00042 -0.00059 -0.00051 0.00294 0.00309 -0.00359 -0.00344 -0.00008 0.00021 -0.00017 0.00012 0.00032 0.00012 0.00017 -0.00003 2.84890 2.65080 2.81696 2.64974 2.37385 2.37235 2.90115 2.89934 2.09295 2.89021 2.08885 2.09072 2.09063 2.08536 2.08353 2.08682 2.08890 2.80895 2.80893 2.56646 2.06909 2.56647 2.06906 2.06911 2.07183 2.06908 2.07182 2.03784 2.02144 1.84203 1.90239 1.86639 1.98205 1.94691 1.91853 1.96316 1.91120 1.89101 1.91314 1.90845 1.87466 1.85456 1.89588 1.90130 1.96288 1.95622 1.89126 1.93015 1.93143 1.92084 1.90266 1.88548 1.89224 2.15481 1.91593 2.21243 2.14940 1.91744 2.21634 2.11449 2.03262 2.13608 2.11387 2.03258 2.13674 2.12122 2.10111 2.06085 2.12198 2.09986 2.06135 2.71447 -1.43390 0.63935 -0.01551 3.13062 3.13244 1.01676 -1.04001 -0.00525 3.13595 -1.09694 1.03481 3.07449 3.10346 -1.04798 0.99170 0.92380 3.05555 -1.18796 1.07690 -1.03331 -3.12440 3.12489 1.01468 -1.07641 -0.96347 -3.07368 1.11841 -3.10212 -1.02998 1.10605 1.05042 3.12255 -1.02460 -1.00038 1.07176 -3.07540 3.13464 -0.00552 -0.00222 3.14081 3.13538 -0.00597 -0.00662 3.13521 -3.14018 0.00053 -0.00011 3.14060 -3.14157 -0.00027 -0.00023 3.14107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000043 0.008368 0.002801 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.800657e-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 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 5 9 7 10 9 10 6 8 15 7 16 17 18 19 20 21 22 11 12 13 23 14 24 25 26 27 28 1.5077 1.4028 1.4911 1.4023 1.2561 1.2553 1.5353 1.5342 1.1075 1.5293 1.1054 1.1063 1.1063 1.1035 1.1024 1.1043 1.1054 1.4864 1.4864 1.3581 1.0949 1.3581 1.0949 1.0949 1.0964 1.0949 1.0964 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 7 1 1 1 6 6 8 5 5 5 7 7 16 2 2 2 6 6 18 5 5 5 20 20 21 1 1 3 2 2 4 9 9 13 10 10 14 11 11 25 12 12 27 1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 10 6 8 15 8 15 15 7 16 17 16 17 17 6 18 19 18 19 19 20 21 22 21 22 22 3 11 11 4 12 12 13 23 23 14 24 24 25 26 26 27 28 28 116.7426 115.8062 105.5136 109.0222 106.9331 113.5323 111.5542 109.9564 112.4844 109.4968 108.3278 109.6221 109.3561 107.4161 106.2347 108.6064 108.9229 112.4742 112.1108 108.3776 110.6229 110.6506 110.0261 109.0195 108.0651 108.3856 123.4629 109.7808 126.7556 123.1544 109.8568 126.9879 121.1579 116.4485 122.3935 121.1215 116.4516 122.4269 121.54 120.3779 118.0821 121.5823 120.3036 118.1141 -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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 9 9 9 5 5 10 10 10 7 7 1 1 1 8 8 8 15 15 15 1 1 1 6 6 6 15 15 15 5 5 5 16 16 16 17 17 17 1 1 3 3 2 2 4 4 9 9 23 23 10 10 24 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 9 9 7 7 7 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 8 15 3 11 6 18 19 4 12 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 2 18 19 2 18 19 2 18 19 13 23 13 23 14 24 14 24 25 26 25 26 27 28 27 155.7311 -81.9931 36.8455 -0.94 179.3712 179.599 58.392 -59.4534 -0.485 179.8494 -62.7257 59.4212 176.2783 177.9454 -59.9077 56.9494 53.0366 175.1835 -67.9594 61.9186 -59.0084 -178.7526 179.2229 58.2959 -61.4483 -55.0142 -175.9412 64.3146 -177.741 -59.0498 63.3855 60.183 178.8742 -58.6905 -57.3359 61.3552 -176.2095 179.5824 -0.3401 -0.0936 179.9839 179.4758 -0.5191 -0.1738 179.8314 -179.9146 0.0182 0.0033 179.936 -180.0173 -0.0228 -0.0228 -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|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,13,8,12,11,6,7,5,10,9,4,3,2,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.1,12.1/rA:28OOO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;s1s3;s2s4;s9;s10;s11;s12;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.245166 0.000000 2.310808 6.217059 0.000000 5.280118 2.310892 6.974555 0.000000 1.425015 3.768003 2.789708 5.182716 0.000000 2.421840 2.395989 4.270445 4.226914 1.529768 0.000000 2.954014 1.421349 4.818762 2.728790 2.538064 1.524620 0.000000 2.396451 4.919072 3.063073 6.601414 1.522529 2.523651 3.887108 0.000000 1.363043 5.563416 1.220825 6.399449 2.360725 3.682063 4.218039 2.825580 0.000000 5.185629 1.364511 7.077467 1.220890 4.891965 3.663655 2.360621 6.167962 6.439731 0.000000 2.297231 6.365408 2.400328 7.118995 3.561321 4.657809 5.134276 3.851010 1.477502 7.178314 0.000000 6.450455 2.300580 8.433522 2.400353 6.067307 4.676782 3.628324 7.191244 7.756485 1.477631 8.440533 0.000000 3.549574 7.677371 2.857758 8.322335 4.716675 5.929962 6.414002 4.814839 2.438251 8.456907 1.336015 9.745887 0.000000 7.577606 3.552586 9.511949 2.857679 7.282094 5.948277 4.777485 8.470693 8.844926 2.438375 9.484403 1.336026 10.762621 0.000000 2.060839 4.040915 2.635503 5.152502 1.097752 2.144769 2.743001 2.151335 2.640803 5.019052 4.049484 6.273985 5.069384 7.420103 0.000000 2.679437 2.620393 4.768650 4.612593 2.166676 1.097849 2.140183 2.782938 3.970448 3.911718 4.646260 4.731843 5.948909 6.025162 3.059839 0.000000 3.370576 2.614341 4.914365 4.623019 2.171379 1.096996 2.152068 2.743113 4.513109 3.912089 5.589952 4.721192 6.814626 6.017517 2.515042 1.755805 0.000000 3.328571 2.063575 4.746114 2.703398 2.782055 2.160207 1.096465 4.180157 4.398097 2.639997 5.500426 3.979146 6.692352 4.999494 2.532812 3.054248 2.507860 0.000000 2.646504 2.061116 4.627159 2.695666 2.799209 2.165365 1.096045 4.216855 3.863537 2.634134 4.551479 3.975320 5.823945 4.994775 3.109524 2.482837 3.065176 1.785910 0.000000 2.744080 5.863102 2.500564 7.364227 2.190491 3.487895 4.713974 1.093778 2.620329 7.051458 3.660654 8.155711 4.370456 9.407996 2.475620 3.819852 3.725282 4.859054 4.948497 0.000000 2.614629 5.155672 3.607060 6.953551 2.170415 2.851073 4.259717 1.095998 3.082753 6.436766 3.713511 7.363801 4.691478 8.659477 3.066722 2.669968 3.186846 4.784630 4.456374 1.759129 0.000000 3.351018 4.990676 3.952575 6.836796 2.168631 2.719333 4.148154 1.095227 3.865784 6.284302 4.945137 7.177315 5.886861 8.478418 2.548401 3.051369 2.480598 4.360924 4.717933 1.759737 1.776190 0.000000 2.449530 6.052458 3.336191 6.839996 3.775937 4.563056 4.973102 4.147583 2.218087 6.835104 1.084174 8.006742 2.107787 9.029734 4.458197 4.330745 5.564172 5.525745 4.284095 4.209043 3.795490 5.220404 0.000000 6.603469 2.453125 8.649988 3.336229 6.094356 4.603365 3.874451 7.034788 7.950256 2.218119 8.631555 1.084277 9.960950 2.108042 6.407790 4.515268 4.495054 4.360618 4.358617 8.059902 7.125263 6.914964 8.168600 0.000000 4.397607 8.378051 3.941411 8.979482 5.629875 6.735402 7.187366 5.695320 3.431964 9.117579 2.100543 10.360564 1.084927 11.343024 6.070252 6.624953 7.658510 7.551672 6.511269 5.303493 5.420642 6.772307 2.433575 10.570607 0.000000 3.992003 8.192837 2.608001 8.800960 4.981065 6.343826 6.855628 4.992751 2.683741 8.980674 2.125706 10.320147 1.084463 11.343687 5.136912 6.511615 7.140879 6.983401 6.360344 4.343006 5.047281 6.002844 3.086563 10.554710 1.854300 0.000000 8.511972 4.400984 10.495170 3.941511 8.167788 6.768493 5.712073 9.274340 9.807405 3.432178 10.423829 2.100558 11.717030 1.085114 8.348109 6.762588 6.750157 5.977733 5.973801 10.250055 9.412891 9.215894 9.926279 2.433746 12.274691 12.324322 0.000000 7.729709 3.994444 9.551856 2.608104 7.550293 6.346194 5.012486 8.851420 8.921818 2.684012 9.545900 2.125750 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140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81070 -18.80800 -18.76356 -18.75974 -10.03109 -10.02688 -9.96849 -9.95167 -9.92049 -9.91835 -9.91752 -9.91419 -9.90834 -9.89212 -1.03798 -1.03520 -0.95916 -0.95504 -0.75810 -0.73475 -0.72314 -0.68755 -0.62992 -0.61102 -0.55519 -0.53740 -0.51097 -0.50206 -0.47343 -0.46921 -0.44955 -0.43879 -0.42988 -0.41311 -0.40183 -0.39184 -0.38744 -0.38478 -0.36538 -0.36453 -0.34769 -0.34609 -0.33396 -0.33010 -0.32625 -0.30456 -0.29598 -0.26319 -0.26078 -0.25805 -0.25691 -0.23706 -0.23385 -0.09182 -0.08493 0.02243 0.02927 0.06653 0.08279 0.08920 0.10024 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13227 0.85934 0.94278 0.89372 1.08342 1.10870 1.27606 0.23033 0.30088 0.43346 1.13230 0.85931 0.94842 0.87888 1.01743 1.20698 1.23575 0.15026 0.38116 0.42342 1.13247 0.85920 0.97448 0.83796 1.22373 1.11080 1.06829 0.39221 0.36781 0.24927 1.13247 0.85921 0.97542 0.83584 1.29540 1.06091 1.04550 0.43484 0.27432 0.30677 1.17436 0.81411 0.74558 0.51328 0.88845 0.73497 0.95615 0.03349 -0.01544 0.12716 1.17422 0.81413 0.72509 0.62437 0.86270 0.90568 0.92544 0.07656 0.14755 0.18012 1.17429 0.81418 0.74560 0.60149 0.73100 0.96143 0.93862 0.00146 0.15362 0.16616 1.17417 0.81427 0.72461 0.69593 0.92162 0.89665 0.92505 0.20669 0.18411 0.20898 1.17452 0.81395 0.80869 0.19803 0.80488 0.81943 0.86919 0.08110 0.09637 0.08589 1.17452 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0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,13,8,12,11,6,7,5,10,9,4,3,2,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.1,12.1/rA:28OOO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;s1s3;s2s4;s9;s10;s11;s12;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.265657 0.000000 2.342790 6.070804 0.000000 5.303441 2.338325 6.695673 0.000000 1.507673 3.812922 2.789881 5.234350 0.000000 2.422475 2.416043 4.205066 4.246112 1.535283 0.000000 2.931439 1.491101 4.591208 2.753434 2.547895 1.529321 0.000000 2.476801 4.981545 3.279465 6.669920 1.534169 2.567414 3.926248 0.000000 1.402756 5.451619 1.256107 6.117661 2.478738 3.692790 4.020051 3.182877 0.000000 5.249723 1.402289 6.912530 1.255342 4.983811 3.722027 2.451591 6.274303 6.289301 0.000000 2.364014 6.181009 2.453964 6.576590 3.770128 4.738243 4.856331 4.438992 1.486449 6.858594 0.000000 6.526057 2.364707 8.310135 2.455728 6.175995 4.764415 3.747615 7.318671 7.658237 1.486412 8.206792 0.000000 3.641078 7.428118 2.944930 7.597349 4.940746 6.017614 6.072625 5.506765 2.478530 8.013328 1.358135 9.398406 0.000000 7.678999 3.641244 9.379694 2.947987 7.415613 6.057223 4.914569 8.621283 8.729981 2.478054 9.181151 1.358135 10.304205 0.000000 2.114789 4.129504 2.448029 5.216217 1.107516 2.198418 2.773660 2.177177 2.574168 5.143532 3.996608 6.422114 4.989202 7.587155 0.000000 2.642065 2.649852 4.760420 4.650999 2.170686 1.105413 2.167066 2.815776 4.035862 3.979829 4.855035 4.833147 6.197128 6.150062 3.102772 0.000000 3.389103 2.622105 4.866546 4.630126 2.156211 1.106321 2.164324 2.774652 4.565329 3.953156 5.734236 4.798835 6.975589 6.113486 2.568343 1.782684 0.000000 3.366069 2.121293 4.483139 2.691940 2.830918 2.203670 1.106280 4.256304 4.174633 2.707457 5.132674 4.072371 6.214308 5.105088 2.602993 3.107389 2.547304 0.000000 2.636669 2.123257 4.404755 2.715727 2.858002 2.197013 1.103472 4.293193 3.622322 2.718924 4.159512 4.079439 5.361015 5.119013 3.156999 2.527106 3.099426 1.791998 0.000000 2.745613 5.917383 2.756973 7.410023 2.181845 3.518359 4.725878 1.102432 2.944960 7.146544 4.195749 8.276631 5.058470 9.550256 2.491726 3.815937 3.786900 4.927840 4.967581 0.000000 2.723045 5.135652 3.976078 6.979402 2.183614 2.820415 4.252996 1.104315 3.597929 6.471937 4.593489 7.402628 5.727983 8.728330 3.097598 2.618038 3.116723 4.819873 4.515857 1.796765 0.000000 3.442347 5.117262 4.071730 6.936475 2.176466 2.835777 4.237616 1.105377 4.158147 6.439672 5.487890 7.373121 6.529318 8.689359 2.544094 3.198360 2.589713 4.452924 4.838278 1.786893 1.792038 0.000000 2.472293 5.865997 3.372952 6.295269 3.979773 4.648583 4.703410 4.697867 2.204119 6.507351 1.094909 7.767312 2.153290 8.720954 4.427394 4.551267 5.716899 5.179410 3.878939 4.661243 4.638600 5.766102 0.000000 6.637450 2.473751 8.539121 3.373701 6.161088 4.656981 3.964313 7.122187 7.878188 2.204110 8.495748 1.094896 9.754876 2.153618 6.525410 4.580936 4.546135 4.435388 4.433486 8.147205 7.106752 7.089446 8.030918 0.000000 4.508395 8.115703 4.038968 8.150782 5.895656 6.864860 6.838414 6.463931 3.486047 8.611928 2.144531 9.959833 1.094892 10.797727 6.013886 6.942928 7.870966 7.042178 6.019700 6.046432 6.575369 7.515862 2.517458 10.347672 0.000000 4.057134 7.904422 2.664892 8.057579 5.138329 6.372223 6.474377 5.616680 2.701422 8.510422 2.133674 9.939539 1.096373 10.856073 4.987465 6.695174 7.233723 6.457759 5.886865 5.010202 5.999243 6.558019 3.121548 10.306962 1.879089 0.000000 8.629535 4.509536 10.396064 4.042007 8.320626 6.902308 5.872001 9.447285 9.731488 3.485943 10.181848 2.144951 11.329131 1.094874 8.537563 6.914216 6.875375 6.105652 6.116994 10.417143 9.495900 9.459297 9.680766 2.518667 11.808098 11.903200 0.000000 7.802809 4.055174 9.346366 2.667089 7.653785 6.420959 5.106957 8.971877 8.722909 2.699345 9.096714 2.132880 10.126784 1.096358 7.720994 6.613715 6.578907 5.153624 5.174666 9.827395 9.155405 9.107945 8.673720 3.121195 10.578713 10.656428 1.879375 0.000000 1.2440480 0.2425974 0.2132457 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5541 LenP2D= 18160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.14D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.109661938420 -689.039971597781 0.069690340639 -689.299850518622 -0.259878920841 -689.338278963898 -0.038428445276 -689.437718337223 -0.099439373325 -689.443082322715 -0.005363985492 -689.443404413768 -0.000322091053 -689.443422534930 -0.000018121162 -689.443427208833 -0.000004673904 -689.443471620553 -0.000044411719 -689.443471338385 0.000000282168 -689.443471777975 -0.000000439590 -689.443471780762 -0.000000002786 -689.443471802302 -0.000000021540 -689.443471803194 -0.000000000892 -689.443471803234 -0.000000000040 -689.443471803241 -0.000000000008 -689.443471803 17 6.872561835419e+02 -3.322060796390e+03 1.090582648848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.00442348e-02 6.76626743e-01 -1.10386620e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016854564 -0.013640329 -0.019885429 0.004637203 0.018036974 -0.014114202 -0.015969356 0.021794431 0.041258929 -0.014517243 -0.036216371 0.031294352 0.019265135 0.034701313 0.015396992 0.003462677 -0.008020222 -0.007169270 -0.031941257 -0.001309611 0.009276840 -0.004208416 0.009709260 -0.002168726 -0.006128041 -0.035513520 -0.034772717 0.032107987 0.025288515 -0.027698722 0.007670156 -0.001594524 0.002574809 -0.006785510 0.003663059 -0.001087159 -0.018837231 -0.009916575 -0.003495802 0.020030793 -0.005949517 -0.000814834 -0.001065388 0.000629531 0.008489425 -0.001908152 -0.000102282 -0.006410036 -0.001240173 0.005071669 0.004029492 -0.000275066 -0.003081033 0.007763242 -0.003142586 -0.006217195 0.001640063 -0.003965172 -0.001227570 0.004667097 0.002196210 -0.000514852 -0.006887520 0.003071772 0.004898160 0.000617232 0.006717313 0.000179633 -0.003947941 -0.003781823 0.005896466 -0.003463932 -0.005239187 -0.004105353 -0.004521240 -0.002471670 0.002821159 0.006889429 0.007426545 0.000547056 -0.002376300 -0.001964085 -0.005828273 0.004915931 0.041258929 0.013915889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.467104107233 -689.467180357467 -0.000076250233 -689.467179788680 0.000000568787 -689.467180671819 -0.000000883139 -689.467180976614 -0.000000304796 -689.467180996203 -0.000000019589 -689.467180996728 -0.000000000525 -689.467180996737 -0.000000000009 -689.467180996769 -0.000000000032 -689.467180997 9 6.862034159874e+02 -3.296662786856e+03 1.078738703350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807635 -18.807539 -18.761067 -18.759214 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57.403877 57.383444 57.384921 57.395553 57.393571 105.850129 105.849463 105.840937 105.840318 6.862034159874D+02 PT1132.400S Wed May 3 03:53:36 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.260968 -0.233931 -0.216214 -0.220677 0.027894 -0.435868 -0.287836 -0.752065 0.247954 0.245259 -0.232507 -0.240793 -0.484289 -0.487102 0.224217 0.222668 0.218284 0.219382 0.249726 0.265098 0.226127 0.226910 0.258051 0.256694 0.228020 0.254306 0.227447 0.254211 0.00000 -10.02894 -9.97104 -9.95630 -9.92940 -9.92855 -9.92480 -9.92368 -9.91192 -9.89657 -1.00641 -1.00559 -0.93079 -0.92887 -0.75017 -0.72896 -0.71947 -0.67977 -0.61761 -0.60193 -0.55869 -0.53321 -0.50070 -0.49355 -0.46785 -0.46419 -0.43484 -0.42229 -0.41596 -0.40541 -0.39846 -0.39162 -0.38591 -0.37776 -0.36738 -0.36040 -0.34688 -0.34466 -0.32948 -0.32598 -0.32364 -0.30429 -0.29652 -0.26244 -0.25826 -0.25688 -0.25495 -0.23201 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80764 -18.80754 -18.76107 -18.75921 -10.03142 -10.02894 -9.97104 -9.95630 -9.92940 -9.92855 -9.92480 -9.92368 -9.91192 -9.89657 -1.00641 -1.00559 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85924 0.94906 0.92146 1.10698 1.09953 1.20022 0.30493 0.31535 0.41260 1.13242 0.85925 0.95198 0.90471 0.99808 1.17706 1.23450 0.19758 0.37385 0.44650 1.13253 0.85916 0.97622 0.85343 1.15426 1.18097 1.04065 0.39460 0.40025 0.26094 1.13254 0.85916 0.97740 0.85288 1.27963 1.06582 1.02872 0.43131 0.27968 0.33951 1.17450 0.81404 0.74738 0.54975 0.86289 0.75091 0.91219 0.02851 0.00479 0.12120 1.17425 0.81416 0.72523 0.63211 0.86117 0.89076 0.93064 0.08307 0.12134 0.18788 1.17442 0.81415 0.74741 0.62406 0.68762 0.94677 0.94724 0.01328 0.13473 0.18559 1.17422 0.81430 0.72547 0.69764 0.92065 0.87512 0.92570 0.21440 0.14997 0.21393 1.17465 0.81403 0.81066 0.22088 0.77215 0.84149 0.83082 0.10192 0.08280 0.08580 1.17464 0.81405 0.81061 0.21855 0.87920 0.79754 0.76955 0.05914 0.08484 0.13725 1.17444 0.81413 0.76410 0.48270 0.87960 0.83949 0.88437 0.10614 0.11212 0.15842 1.17444 0.81414 0.76432 0.48090 0.88385 0.91319 0.80586 0.02918 0.13062 0.21574 1.17451 0.81424 0.76680 0.59456 0.84743 0.85178 0.88511 0.14374 0.18873 0.20534 1.17451 0.81424 0.76654 0.59432 0.93354 0.89582 0.75560 0.14783 0.16639 0.22534 0.51161 0.25298 0.50969 0.26242 0.50921 0.27801 0.51191 0.26335 0.51078 0.23550 0.50802 0.23668 0.50813 0.26902 0.50777 0.27610 0.51062 0.23739 0.51068 0.23783 0.51169 0.25911 0.50677 0.24551 0.51182 0.25958 0.50679 0.24553 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.301792 -0.275917 -0.253013 -0.246644 0.033845 -0.420604 -0.275276 -0.711400 0.264794 0.254625 -0.215513 -0.212234 -0.472234 -0.474122 0.235405 0.227889 0.212775 0.224743 0.253720 0.255292 0.222842 0.216125 0.251996 0.251489 0.229206 0.247722 0.228596 0.247684 0.00000 2.77370123e-01 5.17134943e-01 -8.32164420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7050 1.3144 -2.1152 2.5882 -72.6226 -78.4108 -85.7778 7.9209 2.5495 3.3966 6.3145 0.5263 -6.8408 7.9209 2.5495 3.3966 109.7104 -3.5516 14.4800 -27.8233 -44.5550 -36.0005 7.0486 -3.0227 -1.1745 -2.4101 -4499.5586 -1006.4003 -235.9391 161.0381 -28.4991 97.2922 22.4107 24.5181 -2.9022 -950.0542 -985.5167 -206.1849 4.7690 17.9242 39.3446 0 -689.467181 7.826E-9 8.968E-5 4.6946732,0.3912894,-5.0859626,5.8889909,1.8955006,2.5252757 C01 [X(C10H14O4)] 0.2773701 0.5171349 -0.8321644 @ 0.000065346 0.000075033 0.000029495 -0.000245119 -0.000132228 -0.000092031 -0.000058310 0.000075178 0.000108529 -0.000092904 -0.000208534 -0.000092994 -0.000072914 -0.000056508 -0.000052696 -0.000023839 0.000006173 -0.000033332 0.000227551 0.000057155 -0.000049148 -0.000010588 0.000071625 -0.000049526 0.000034338 -0.000149429 -0.000102374 0.000233118 0.000401043 0.000363881 0.000016657 0.000031758 -0.000004721 -0.000048716 -0.000106713 -0.000118415 -0.000014609 0.000011531 -0.000012064 -0.000016183 0.000006634 -0.000016614 0.000009021 -0.000003023 0.000016127 -0.000009006 -0.000012556 0.000014754 -0.000006206 0.000000214 0.000001866 -0.000004761 -0.000023776 -0.000006929 -0.000020161 -0.000006603 0.000005074 0.000027194 -0.000022407 0.000000879 0.000007699 0.000001296 0.000009741 0.000006359 -0.000028338 0.000008988 -0.000000929 0.000009833 0.000024931 -0.000018856 -0.000013226 0.000002894 0.000011903 0.000001278 0.000018894 0.000015734 0.000003658 -0.000000226 -0.000004536 0.000004047 0.000027598 -0.000007285 0.000006884 -0.000002582 184.10459999999995 AuxInfo=1/0/N:14,13,8,12,11,6,7,5,10,9,4,3,2,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.1,12.1/rA:28OOO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;s1s3;s2s4;s9;s10;s11;s12;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000029635 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:14,13,8,12,11,6,7,5,10,9,4,3,2,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.1,12.1/rA:28OOO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;s1s3;s2s4;s9;s10;s11;s12;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19047.inp" -scrdir="/scratch/" chk=000029635-Freq.chk nprocshared=4 mem=7GB #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 000029635 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000397 0.000090 0.020514 0.007589 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.710104e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 842.2534906504 168 392 168 53 53 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,13,8,12,11,6,7,5,10,9,4,3,2,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.1,12.1/rA:28OOO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;s1s3;s2s4;s9;s10;s11;s12;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.265657 0.000000 2.342790 6.070804 0.000000 5.303441 2.338325 6.695673 0.000000 1.507673 3.812921 2.789881 5.234350 0.000000 2.422475 2.416043 4.205066 4.246112 1.535283 0.000000 2.931438 1.491102 4.591208 2.753435 2.547895 1.529321 0.000000 2.476801 4.981545 3.279465 6.669921 1.534169 2.567415 3.926248 0.000000 1.402756 5.451619 1.256108 6.117661 2.478738 3.692790 4.020051 3.182877 0.000000 5.249722 1.402289 6.912530 1.255342 4.983810 3.722026 2.451591 6.274303 6.289301 0.000000 2.364014 6.181009 2.453964 6.576590 3.770128 4.738243 4.856331 4.438992 1.486449 6.858593 0.000000 6.526057 2.364706 8.310134 2.455728 6.175994 4.764414 3.747615 7.318671 7.658237 1.486413 8.206791 0.000000 3.641078 7.428119 2.944931 7.597350 4.940747 6.017614 6.072625 5.506765 2.478530 8.013328 1.358135 9.398405 0.000000 7.678999 3.641243 9.379694 2.947987 7.415613 6.057223 4.914569 8.621283 8.729981 2.478055 9.181150 1.358135 10.304205 0.000000 2.114788 4.129504 2.448030 5.216217 1.107516 2.198417 2.773659 2.177177 2.574168 5.143532 3.996608 6.422113 4.989202 7.587155 0.000000 2.642065 2.649853 4.760420 4.651000 2.170686 1.105414 2.167066 2.815776 4.035862 3.979829 4.855035 4.833147 6.197129 6.150063 3.102772 0.000000 3.389102 2.622106 4.866545 4.630127 2.156211 1.106321 2.164324 2.774653 4.565329 3.953156 5.734236 4.798834 6.975589 6.113486 2.568342 1.782684 0.000000 3.366068 2.121292 4.483138 2.691941 2.830918 2.203669 1.106280 4.256304 4.174633 2.707457 5.132673 4.072371 6.214308 5.105089 2.602992 3.107389 2.547303 0.000000 2.636669 2.123257 4.404755 2.715727 2.858001 2.197013 1.103472 4.293193 3.622322 2.718923 4.159512 4.079438 5.361015 5.119013 3.156998 2.527106 3.099426 1.791998 0.000000 2.745613 5.917384 2.756973 7.410023 2.181845 3.518359 4.725878 1.102432 2.944960 7.146544 4.195749 8.276631 5.058469 9.550256 2.491727 3.815936 3.786900 4.927839 4.967581 0.000000 2.723045 5.135652 3.976078 6.979402 2.183614 2.820415 4.252995 1.104315 3.597929 6.471937 4.593489 7.402627 5.727983 8.728330 3.097598 2.618037 3.116723 4.819872 4.515857 1.796765 0.000000 3.442347 5.117262 4.071730 6.936475 2.176466 2.835777 4.237616 1.105377 4.158147 6.439671 5.487890 7.373120 6.529318 8.689359 2.544094 3.198360 2.589713 4.452924 4.838277 1.786894 1.792038 0.000000 2.472293 5.865997 3.372952 6.295269 3.979772 4.648582 4.703409 4.697866 2.204118 6.507350 1.094909 7.767312 2.153290 8.720954 4.427393 4.551267 5.716898 5.179409 3.878939 4.661243 4.638600 5.766101 0.000000 6.637450 2.473750 8.539121 3.373701 6.161088 4.656981 3.964313 7.122188 7.878188 2.204110 8.495748 1.094895 9.754876 2.153618 6.525410 4.580936 4.546135 4.435388 4.433486 8.147205 7.106752 7.089446 8.030918 0.000000 4.508395 8.115703 4.038968 8.150782 5.895655 6.864859 6.838413 6.463931 3.486046 8.611927 2.144530 9.959832 1.094892 10.797727 6.013886 6.942928 7.870965 7.042177 6.019700 6.046431 6.575369 7.515861 2.517457 10.347672 0.000000 4.057135 7.904422 2.664893 8.057580 5.138330 6.372223 6.474377 5.616680 2.701422 8.510422 2.133674 9.939539 1.096373 10.856073 4.987466 6.695174 7.233723 6.457759 5.886866 5.010202 5.999243 6.558019 3.121548 10.306963 1.879089 0.000000 8.629535 4.509536 10.396065 4.042007 8.320626 6.902308 5.872002 9.447286 9.731489 3.485944 10.181848 2.144952 11.329131 1.094874 8.537563 6.914217 6.875376 6.105652 6.116994 10.417144 9.495900 9.459297 9.680767 2.518668 11.808098 11.903200 0.000000 7.802809 4.055174 9.346366 2.667089 7.653785 6.420960 5.106958 8.971878 8.722909 2.699346 9.096714 2.132881 10.126784 1.096358 7.720994 6.613716 6.578908 5.153625 5.174667 9.827396 9.155405 9.107946 8.673720 3.121196 10.578713 10.656428 1.879375 0.000000 C10H14O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,13,8,12,11,6,7,5,10,9,4,3,2,1/CRV:1.3,2.3,4.3,5.3,9.3,10.3,11.1,12.1/rA:28OOO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s6;s5;s1s3;s2s4;s9;s10;s11;s12;s5;s6;s6;s7;s7;s8;s8;s8;s11;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2440480 0.2425974 0.2132457 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= 6328 NPrTT= 32214 LenC2= 5541 LenP2D= 18160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.14D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.139853569003 -688.994605473827 0.145248095176 -689.301796594069 -0.307191120243 -689.333834736194 -0.032038142124 -689.457173172685 -0.123338436491 -689.466597472928 -0.009424300244 -689.466981570698 -0.000384097770 -689.467122252448 -0.000140681749 -689.467152359742 -0.000030107295 -689.467181457216 -0.000029097473 -689.467181096997 0.000000360219 -689.467181622208 -0.000000525211 -689.467181638297 -0.000000016089 -689.467181659561 -0.000000021264 -689.467181662820 -0.000000003258 -689.467181662863 -0.000000000044 -689.467181662868 -0.000000000005 -689.467181663 17 6.862033899800e+02 -3.296662730174e+03 1.078738667881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191965. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.01D-15 1.15D-09 XBig12= 2.36D+02 8.02D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.01D-15 1.15D-09 XBig12= 9.71D+01 2.08D+00. 84 vectors produced by pass 2 Test12= 7.01D-15 1.15D-09 XBig12= 2.87D-01 7.41D-02. 84 vectors produced by pass 3 Test12= 7.01D-15 1.15D-09 XBig12= 1.26D-04 1.36D-03. 52 vectors produced by pass 4 Test12= 7.01D-15 1.15D-09 XBig12= 1.44D-08 1.16D-05. 3 vectors produced by pass 5 Test12= 7.01D-15 1.15D-09 XBig12= 9.40D-13 7.51D-08. 2 vectors produced by pass 6 Test12= 7.01D-15 1.15D-09 XBig12= 1.91D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 393 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.290 8.878 124.329 -9.105 -2.613 84.554 252.031 16.137 215.779 -29.898 -13.952 159.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1080.600S Wed May 3 03:58:10 2017 -18.80764 -18.80754 -18.76106 -18.75922 -10.03142 -10.02894 -9.97104 -9.95630 -9.92940 -9.92855 -9.92480 -9.92368 -9.91192 -9.89657 -1.00641 -1.00559 -0.93079 -0.92887 -0.75017 -0.72896 -0.71947 -0.67977 -0.61761 -0.60193 -0.55869 -0.53321 -0.50070 -0.49355 -0.46785 -0.46419 -0.43484 -0.42229 -0.41596 -0.40541 -0.39846 -0.39162 -0.38591 -0.37776 -0.36738 -0.36040 -0.34688 -0.34466 -0.32948 -0.32598 -0.32364 -0.30429 -0.29652 -0.26244 -0.25826 -0.25688 -0.25495 -0.23200 -0.22956 -0.09518 -0.09335 0.01905 0.02070 0.04304 0.05836 0.08361 0.09017 0.10781 0.11012 0.11861 0.12115 0.12531 0.13169 0.13379 0.14425 0.15358 0.16320 0.16937 0.17804 0.18638 0.19453 0.20693 0.20850 0.21153 0.21774 0.23166 0.23770 0.24115 0.24833 0.25601 0.26746 0.27196 0.27550 0.28460 0.29442 0.31974 0.32289 0.33404 0.33717 0.34659 0.35725 0.36028 0.36577 0.37611 0.38287 0.39327 0.41358 0.41475 0.42539 0.45479 0.45665 0.46392 0.47203 0.48534 0.48599 0.49965 0.53667 0.53792 0.56844 0.57101 0.60236 0.67939 0.71420 0.72160 0.72877 0.75677 0.78874 0.80954 0.81451 0.82409 0.83405 0.83839 0.85643 0.87433 0.89560 0.90247 0.91081 0.95608 0.98295 1.00277 1.03069 1.03348 1.05294 1.08731 1.10534 1.11649 1.14218 1.16603 1.16830 1.17189 1.20423 1.20880 1.25667 1.33368 1.33479 1.41096 1.65081 1.66892 1.74821 1.76730 22.30334 22.31024 22.46662 22.49461 22.49548 22.56096 22.62507 22.64800 22.65957 22.66168 41.50658 41.51623 41.54749 41.55514 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O C C C C C C C C C C H H H H H H H H H H H H H H -0.301801 -0.275905 -0.253020 -0.246633 0.033856 -0.420589 -0.275308 -0.711438 0.264820 0.254592 -0.215528 -0.212235 -0.472253 -0.474120 0.235403 0.227885 0.212774 0.224752 0.253740 0.255305 0.222851 0.216133 0.252001 0.251493 0.229211 0.247733 0.228594 0.247690 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.301801 -0.275905 -0.253020 -0.246633 0.269258 0.020070 0.203183 -0.017149 0.264820 0.254592 0.036473 0.039258 0.004691 0.002163 0.00000 2.66512196e-01 5.25006300e-01 -8.30782939e-01 1.68290379e+02 8.87771101e+00 1.24329459e+02 -9.10506451e+00 -2.61252109e+00 8.45536477e+01 -8.0857 0.0007 0.0007 0.0008 3.3484 3.5855 22.7404 28.3673 36.7251 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3849 28.3183 36.6815 61.1264 84.2669 100.2767 112.7031 149.1815 153.2527 186.0938 203.3198 222.2238 238.2935 268.2468 286.9421 342.8268 409.6029 449.6667 473.2210 507.1556 507.2725 530.7037 645.6090 655.9538 757.1673 779.8639 780.2304 813.4214 835.4316 877.3261 929.8589 939.7275 969.9140 994.1607 995.5631 1004.3733 1004.8364 1050.4474 1060.9913 1061.9601 1099.2415 1119.9912 1131.8912 1137.4309 1152.7618 1203.2145 1272.7216 1278.1030 1287.8932 1290.0669 1331.5119 1343.3287 1379.7553 1388.1890 1409.6368 1410.4347 1453.4807 1466.4212 1480.7153 1481.5408 1621.0856 1624.9241 1640.8003 1641.4001 2992.0285 3004.9793 3009.3845 3015.4008 3062.4666 3086.7701 3092.3073 3103.8895 3104.5133 3106.2679 3157.4731 3157.6286 3220.0659 3220.5176 5.5800 4.5023 5.2312 4.8792 3.9333 3.4138 2.3189 2.5086 3.1652 3.0019 2.4574 1.1695 4.4468 4.2400 3.9198 3.7744 3.9069 3.0466 2.7353 2.4224 1.8191 2.8723 3.9457 3.4703 1.8940 3.3886 3.4184 1.6889 4.4178 4.1798 1.7722 6.7610 1.4449 1.4025 1.4058 1.0774 1.0758 2.8265 1.5955 1.5957 2.3661 3.7180 2.4022 4.1188 1.6615 1.3457 1.1287 1.2997 1.4136 1.4314 1.2815 1.4019 1.5955 1.2337 1.2235 1.2299 1.0828 1.0593 1.0505 1.0754 11.3659 11.6193 4.5388 4.5367 1.0364 1.0617 1.0638 1.0793 1.1009 1.1017 1.1033 1.0598 1.0599 1.1007 1.0957 1.0957 1.1158 1.1158 0.0016 0.0021 0.0041 0.0107 0.0165 0.0202 0.0174 0.0329 0.0438 0.0613 0.0599 0.0340 0.1488 0.1798 0.1902 0.2614 0.3862 0.3629 0.3609 0.3671 0.2758 0.4766 0.9690 0.8798 0.6398 1.2143 1.2261 0.6584 1.8167 1.8955 0.9028 3.5178 0.8008 0.8167 0.8210 0.6404 0.6400 1.8376 1.0582 1.0603 1.6845 2.7478 1.8133 3.1396 1.3008 1.1479 1.0772 1.2509 1.3815 1.4036 1.3386 1.4905 1.7895 1.4008 1.4324 1.4416 1.3478 1.3421 1.3570 1.3907 17.5981 18.0757 7.1994 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