Gaussian 09 GINC-KIMIK2031 CBGUSER 000279763 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.0737 0 1 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19277.inp" -scrdir="/scratch/" chk=000279763.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000279763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 6 22 7 23 4 5 8 9 6 10 11 7 12 13 7 14 15 16 17 18 19 20 21 1.4372 0.9746 1.4303 0.9865 1.5567 1.5536 1.5391 1.5309 1.5375 1.099 1.1059 1.5339 1.1046 1.1012 1.5567 1.1081 1.1106 1.0987 1.0948 1.0955 1.0953 1.096 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 4 4 4 5 5 8 3 3 3 6 6 10 3 3 3 7 7 12 1 1 1 4 4 7 2 2 2 5 5 6 3 3 3 16 16 17 3 3 3 19 19 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 22 23 5 8 9 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 4 7 14 7 14 14 5 6 15 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 110.6456 110.4903 104.2046 110.1081 111.3102 109.7492 111.4375 109.9029 106.7478 111.7991 110.2463 112.3328 109.5622 106.177 105.9777 110.7337 112.5636 110.0213 111.6969 105.9124 111.0575 104.2792 108.7472 107.3752 113.3557 111.6598 111.5035 109.1314 103.3963 106.1559 114.6662 111.9903 111.3525 111.655 111.4308 107.5963 107.4768 107.0983 111.511 111.8085 111.4287 107.3358 107.3316 107.1714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 22 22 22 23 23 23 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 1 1 1 4 4 4 14 14 14 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 138 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3342 LenP2D= 12207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.00D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00206 0.00271 0.00369 0.00551 0.01132 0.02086 0.02374 0.04187 0.04487 0.04783 0.04897 0.05146 0.05253 0.05279 0.05443 0.05502 0.05504 0.05558 0.05732 0.06095 0.06597 0.07095 0.07239 0.07471 0.07563 0.09383 0.11841 0.12986 0.15120 0.15722 0.15981 0.16011 0.16021 0.16040 0.16064 0.16230 0.16503 0.17914 0.20155 0.24932 0.26047 0.27168 0.27521 0.28514 0.29496 0.29859 0.32589 0.32874 0.32977 0.33183 0.33587 0.33773 0.34007 0.34140 0.34167 0.34192 0.34267 0.34303 0.40600 0.42244 0.50220 0.52528 RFO step: Lambda=-2.75336383D-08. 1 2 0.00077148 0.00000053 0.00001108 0.00001106 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.78539 1.87136 2.78873 1.87246 2.94731 2.95388 2.93596 2.91851 2.93289 2.09115 2.09422 2.93717 2.09210 2.08920 2.94942 2.09831 2.07987 2.09243 2.09061 2.09047 2.09125 2.09041 2.09134 1.90483 1.90035 1.76365 1.92966 1.95977 1.94201 1.95819 1.90762 1.84346 1.96777 1.90584 1.97681 1.88004 1.88728 1.86157 1.89681 1.97915 1.90806 1.94746 1.86986 1.97507 1.87917 1.91465 1.84909 1.94366 1.89864 1.98410 1.97332 1.80169 1.84487 1.96698 1.89426 1.95842 1.93215 1.93557 1.86654 1.88723 1.88071 1.94059 1.93725 1.93942 1.88237 1.87895 1.88270 1.20295 -3.04281 -0.97930 -0.81159 1.29199 -2.94805 -0.66519 -2.83268 1.35229 1.39263 -0.77486 -2.87307 -2.75500 1.36070 -0.73752 0.62005 -1.43526 2.77060 -1.42876 2.79911 0.72179 2.71099 0.65568 -1.42165 -0.90412 1.17974 -3.01674 1.04104 3.12490 -1.07158 -3.06991 -0.98605 1.10065 -1.09986 0.99562 3.09072 -3.07230 -0.97683 1.11827 1.04814 -3.13957 -1.04447 2.52489 0.46981 -1.59181 -1.59650 2.63161 0.56999 0.48982 -1.56525 2.65631 1.82953 -0.34491 -2.41125 -2.40577 1.70298 -0.36336 -0.34063 -2.51507 1.70178 1.90806 -2.19398 -0.07978 -2.25706 -0.07592 2.03828 -0.16573 2.01541 -2.15358 -0.00006 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00000 -0.00005 -0.00002 -0.00001 0.00005 -0.00002 -0.00002 0.00003 0.00003 0.00003 -0.00010 0.00002 0.00000 0.00009 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00007 -0.00005 -0.00006 0.00000 0.00010 0.00003 -0.00001 0.00012 0.00004 -0.00006 -0.00003 0.00000 -0.00006 0.00003 -0.00012 0.00015 -0.00003 -0.00006 0.00002 -0.00005 0.00001 -0.00001 0.00003 0.00007 -0.00006 -0.00009 0.00000 0.00008 -0.00012 0.00007 0.00007 0.00003 -0.00008 0.00002 0.00006 0.00001 -0.00003 0.00003 0.00004 0.00002 -0.00004 -0.00004 -0.00001 -0.00071 -0.00069 -0.00076 -0.00105 -0.00127 -0.00113 0.00049 0.00043 0.00053 0.00056 0.00050 0.00059 0.00049 0.00043 0.00053 0.00018 0.00026 0.00022 0.00024 0.00032 0.00028 0.00016 0.00024 0.00020 0.00039 0.00043 0.00035 0.00035 0.00039 0.00031 0.00044 0.00048 0.00040 0.00043 0.00042 0.00044 0.00047 0.00046 0.00049 0.00033 0.00032 0.00035 -0.00093 -0.00093 -0.00092 -0.00082 -0.00083 -0.00081 -0.00092 -0.00093 -0.00091 -0.00090 -0.00076 -0.00081 -0.00104 -0.00090 -0.00095 -0.00107 -0.00093 -0.00098 0.00126 0.00107 0.00111 0.00123 0.00103 0.00108 0.00130 0.00111 0.00115 -0.00010 0.00001 -0.00006 0.00000 0.00002 -0.00009 0.00004 0.00003 -0.00002 -0.00002 0.00000 0.00007 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00006 -0.00004 -0.00008 0.00021 -0.00002 0.00006 -0.00010 -0.00007 0.00004 -0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00005 -0.00003 -0.00001 0.00002 0.00004 0.00002 0.00011 0.00000 0.00005 -0.00013 -0.00003 -0.00001 0.00005 0.00005 -0.00018 0.00006 0.00005 -0.00003 0.00014 0.00001 -0.00001 -0.00014 -0.00005 0.00004 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00132 -0.00142 -0.00140 -0.00104 -0.00089 -0.00101 -0.00024 -0.00025 -0.00024 -0.00011 -0.00013 -0.00012 -0.00007 -0.00008 -0.00007 0.00013 0.00014 0.00014 -0.00011 -0.00009 -0.00009 0.00001 0.00003 0.00002 -0.00013 -0.00021 -0.00015 -0.00006 -0.00014 -0.00009 -0.00019 -0.00027 -0.00022 -0.00020 -0.00021 -0.00021 -0.00004 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 0.00016 0.00019 0.00029 0.00016 0.00018 0.00029 0.00015 0.00017 0.00028 0.00009 -0.00005 -0.00007 0.00004 -0.00010 -0.00012 0.00011 -0.00003 -0.00005 -0.00028 -0.00015 -0.00008 -0.00022 -0.00008 -0.00002 -0.00034 -0.00020 -0.00013 -0.00016 0.00001 -0.00010 -0.00002 0.00002 -0.00005 0.00003 0.00000 0.00001 0.00000 0.00003 -0.00004 0.00003 -0.00003 0.00009 0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00007 0.00003 -0.00011 0.00015 -0.00003 0.00016 -0.00008 -0.00008 0.00022 -0.00001 -0.00006 -0.00005 -0.00004 -0.00005 0.00001 -0.00016 0.00013 -0.00001 -0.00003 0.00005 0.00005 -0.00002 0.00005 -0.00004 0.00003 -0.00008 -0.00005 0.00004 -0.00008 -0.00003 0.00010 0.00003 0.00016 -0.00007 0.00001 -0.00008 -0.00004 0.00001 -0.00001 0.00004 0.00004 -0.00003 -0.00003 -0.00002 -0.00205 -0.00209 -0.00217 -0.00210 -0.00215 -0.00215 0.00025 0.00017 0.00029 0.00044 0.00036 0.00048 0.00042 0.00035 0.00046 0.00031 0.00041 0.00036 0.00013 0.00022 0.00018 0.00018 0.00027 0.00023 0.00025 0.00021 0.00018 0.00030 0.00026 0.00023 0.00025 0.00021 0.00018 0.00023 0.00021 0.00023 0.00043 0.00041 0.00044 0.00034 0.00032 0.00034 -0.00076 -0.00074 -0.00063 -0.00065 -0.00063 -0.00052 -0.00078 -0.00075 -0.00064 -0.00081 -0.00081 -0.00088 -0.00100 -0.00100 -0.00107 -0.00096 -0.00096 -0.00103 0.00098 0.00092 0.00104 0.00100 0.00095 0.00106 0.00097 0.00091 0.00103 2.78523 1.87137 2.78862 1.87244 2.94733 2.95383 2.93599 2.91852 2.93290 2.09115 2.09425 2.93714 2.09213 2.08918 2.94951 2.09836 2.07985 2.09243 2.09060 2.09046 2.09125 2.09042 2.09134 1.90490 1.90038 1.76354 1.92981 1.95974 1.94217 1.95811 1.90754 1.84368 1.96775 1.90578 1.97676 1.88000 1.88723 1.86159 1.89665 1.97928 1.90804 1.94742 1.86991 1.97512 1.87915 1.91471 1.84905 1.94368 1.89856 1.98405 1.97336 1.80161 1.84484 1.96709 1.89429 1.95858 1.93208 1.93559 1.86646 1.88719 1.88072 1.94059 1.93728 1.93947 1.88234 1.87893 1.88267 1.20089 -3.04490 -0.98147 -0.81370 1.28984 -2.95020 -0.66494 -2.83251 1.35258 1.39307 -0.77449 -2.87259 -2.75458 1.36104 -0.73705 0.62037 -1.43486 2.77096 -1.42862 2.79934 0.72197 2.71117 0.65595 -1.42142 -0.90387 1.17995 -3.01656 1.04133 3.12515 -1.07136 -3.06966 -0.98584 1.10083 -1.09963 0.99583 3.09095 -3.07187 -0.97642 1.11871 1.04848 -3.13925 -1.04412 2.52413 0.46908 -1.59243 -1.59715 2.63098 0.56947 0.48905 -1.56601 2.65567 1.82871 -0.34572 -2.41213 -2.40677 1.70198 -0.36443 -0.34160 -2.51603 1.70074 1.90904 -2.19306 -0.07875 -2.25606 -0.07497 2.03934 -0.16476 2.01633 -2.15255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.004180 0.000771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.154746e-08 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 6 22 7 23 4 5 8 9 6 10 11 7 12 13 7 14 15 16 17 18 19 20 21 1.474 0.9903 1.4757 0.9909 1.5597 1.5631 1.5536 1.5444 1.552 1.1066 1.1082 1.5543 1.1071 1.1056 1.5608 1.1104 1.1006 1.1073 1.1063 1.1062 1.1066 1.1062 1.1067 -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 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 6 7 4 4 4 5 5 8 3 3 3 6 6 10 3 3 3 7 7 12 1 1 1 4 4 7 2 2 2 5 5 6 3 3 3 16 16 17 3 3 3 19 19 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 22 23 5 8 9 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 4 7 14 7 14 14 5 6 15 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 109.1386 108.882 101.0498 110.5615 112.2864 111.2691 112.196 109.2985 105.6224 112.7447 109.1968 113.263 107.7185 108.1331 106.6603 108.6791 113.3969 109.3237 111.5811 107.135 113.1632 107.6686 109.7015 105.945 111.3633 108.7841 113.6804 113.0629 103.2292 105.7032 112.6999 108.5333 112.2092 110.7042 110.9001 106.9448 108.1306 107.7569 111.1877 110.996 111.1208 107.8521 107.6561 107.8706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 22 22 22 23 23 23 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 1 1 1 4 4 4 14 14 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 4 7 14 5 6 15 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 7 14 1 7 14 1 7 14 2 6 15 2 6 15 2 6 15 2 5 15 2 5 15 2 5 68.9238 -174.3403 -56.1099 -46.5009 74.0257 -168.9108 -38.1126 -162.3006 77.4807 79.7919 -44.3961 -164.6148 -157.8498 77.9621 -42.2565 35.5265 -82.2344 158.7437 -81.8618 160.3773 41.3553 155.3284 37.5675 -81.4545 -51.8024 67.594 -172.8467 59.647 179.0435 -61.3973 -175.8931 -56.4966 63.0627 -63.0171 57.0447 177.0852 -176.0299 -55.9681 64.0724 60.0541 -179.8841 -59.8436 144.6654 26.9183 -91.2038 -91.4726 150.7804 32.6583 28.0647 -89.6823 152.1956 104.8242 -19.7619 -138.1544 -137.8405 97.5735 -20.8191 -19.5168 -144.1029 97.5046 109.3241 -125.7056 -4.5713 -129.32 -4.3497 116.7846 -9.4956 115.4747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.450480 0.000000 3.535770 3.226795 0.000000 2.452972 3.401693 1.556728 0.000000 3.299184 2.450940 1.553575 2.454367 0.000000 1.437155 2.434920 2.483265 1.537474 2.470852 0.000000 2.364848 1.430337 2.465423 2.493348 1.533885 1.556745 0.000000 4.615506 3.295976 1.539107 2.537654 2.529502 3.286947 3.198722 0.000000 4.513893 4.681775 1.530911 2.549370 2.548689 3.769532 3.785735 2.513322 0.000000 3.166090 3.945923 2.214008 1.098993 3.382676 2.203568 3.341144 2.612665 3.079190 0.000000 2.444156 4.292696 2.199532 1.105899 2.985359 2.173812 3.152025 3.439572 2.588425 1.762958 0.000000 3.395087 3.331434 2.202016 2.938848 1.104621 3.008038 2.175589 3.455186 2.623336 3.984014 3.078547 0.000000 4.304311 2.554894 2.222450 3.410056 1.101245 3.394678 2.194201 2.641974 3.048103 4.207715 4.027858 1.760668 0.000000 2.077703 2.472108 3.217107 2.223154 3.327102 1.108071 2.219152 3.587417 4.601903 2.400096 2.984704 4.022380 4.084713 0.000000 2.382479 2.003850 3.424984 3.357125 2.237890 2.225245 1.110612 4.280885 4.570439 4.269420 3.780068 2.433534 2.785005 2.856768 0.000000 4.479893 2.572809 2.192581 2.799551 2.734816 3.056176 2.900383 1.098703 3.480320 2.816851 3.860102 3.807570 2.778153 3.074120 3.981183 0.000000 5.108608 4.191098 2.193440 2.795274 3.496218 3.810214 4.080230 1.094844 2.803980 2.453817 3.604508 4.334055 3.713820 3.974566 5.179657 1.770065 0.000000 5.486104 3.769396 2.191160 3.504545 2.838797 4.201170 3.786510 1.095529 2.746597 3.675177 4.306390 3.677821 2.542908 4.561206 4.786257 1.769265 1.761863 0.000000 5.050148 5.401274 2.184767 2.833739 3.511104 4.278752 4.588891 2.769522 1.095340 2.991121 2.802437 3.679737 4.012264 4.973180 5.449793 3.798552 2.613509 3.079897 0.000000 4.292922 5.095103 2.188953 2.796182 2.804553 3.898432 3.960235 3.483728 1.095979 3.503519 2.422115 2.453585 3.470522 4.870296 4.533451 4.345544 3.810932 3.769469 1.765318 0.000000 5.374822 5.015908 2.184009 3.511934 2.822753 4.576210 4.269508 2.775754 1.095695 4.038097 3.650031 2.853799 2.933730 5.394380 5.010676 3.773214 3.176207 2.556692 1.765043 1.763740 0.000000 0.974608 4.223581 4.062695 2.713261 4.113043 2.000746 3.246621 5.086200 4.940732 3.160026 2.527749 4.218173 5.149138 2.337260 3.343750 4.974508 5.398938 6.043111 5.298800 4.696705 5.901260 0.000000 3.970138 0.986486 2.941180 3.294396 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1.19507 1.23719 1.28727 1.30628 1.41276 1.45654 1.72620 1.76277 22.44084 22.55535 22.59484 22.64929 22.66748 22.68554 22.69170 41.52347 41.54022 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 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 -18.74998 -18.74373 -9.93952 -9.93590 -9.91547 -9.89182 -9.88837 -9.88513 -9.88090 -0.93956 -0.92566 -0.76654 -0.68033 -0.64359 -0.62823 -0.58881 -0.52754 -0.48923 -0.46553 -0.45220 -0.40916 -0.40281 -0.38798 -0.37302 -0.36307 -0.35248 -0.33563 -0.32652 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13230 0.85950 0.94329 0.90271 1.26526 1.02820 1.16761 0.47835 0.24156 0.42782 1.13229 0.85951 0.94289 0.89518 1.17929 1.19522 1.08949 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5.8788 -882.3365 -432.2321 -275.9720 18.7796 8.8972 49.7557 24.2077 14.1977 27.9412 -211.8616 -191.9224 -120.3526 28.8597 4.6668 -11.6048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.430257 0.000000 3.731662 3.440835 0.000000 2.526066 3.635767 1.559650 0.000000 3.544464 2.536937 1.563126 2.410474 0.000000 1.473967 2.533443 2.478908 1.552016 2.482928 0.000000 2.450515 1.475732 2.500450 2.485084 1.554285 1.560764 0.000000 4.600940 3.540442 1.553645 2.558984 2.572756 3.153780 3.212454 0.000000 4.884586 4.878613 1.544410 2.577726 2.579253 3.847517 3.853727 2.526858 0.000000 3.088651 4.384532 2.234187 1.106588 3.407184 2.233811 3.434332 2.730003 3.016058 0.000000 2.553912 4.317940 2.190276 1.108215 2.774424 2.164211 2.953363 3.499521 2.687448 1.793325 0.000000 3.743423 3.365713 2.185745 2.814717 1.107093 3.041820 2.186380 3.494763 2.650084 3.877447 2.732065 0.000000 4.512051 2.604861 2.244570 3.400380 1.105558 3.390782 2.214078 2.739205 3.054236 4.299348 3.850422 1.780204 0.000000 2.123443 2.522927 3.006410 2.212969 3.188707 1.110376 2.187465 3.134247 4.469763 2.462075 3.062077 3.958806 3.893377 0.000000 2.387379 2.032865 3.380829 3.190749 2.224292 2.177010 1.100618 4.279654 4.549934 4.191828 3.335897 2.374890 2.837589 2.923360 0.000000 4.289193 2.912617 2.222692 2.771657 2.848000 2.830375 2.943713 1.107267 3.509931 2.908389 3.839595 3.903296 3.001746 2.474859 4.042564 0.000000 5.114696 4.527694 2.202965 2.874735 3.537838 3.743724 4.142043 1.106301 2.749228 2.620659 3.778977 4.345768 3.796231 3.620578 5.196225 1.778757 0.000000 5.493170 3.853742 2.205402 3.524981 2.841698 4.044533 3.733214 1.106229 2.805891 3.800030 4.360598 3.726414 2.574915 4.055907 4.755437 1.792237 1.787211 0.000000 5.341120 5.636527 2.201199 2.868209 3.544652 4.324657 4.648474 2.783034 1.106640 2.892929 3.007492 3.695595 4.044604 4.808971 5.406751 3.791094 2.544184 3.176248 0.000000 4.804248 5.260087 2.198440 2.817793 2.809905 4.051961 4.033713 3.502672 1.106198 3.399815 2.475951 2.434118 3.431326 4.875530 4.488966 4.381346 3.777971 3.820327 1.788543 0.000000 5.760327 5.170852 2.200391 3.542417 2.876366 4.638016 4.341516 2.780310 1.106689 4.007558 3.727211 2.957078 2.947658 5.198670 5.041674 3.823162 3.088413 2.603490 1.786709 1.788793 0.000000 0.990280 4.208114 4.209432 2.784791 4.321783 2.027394 3.319544 4.969180 5.290316 3.000538 2.799727 4.550619 5.316190 2.366254 3.370928 4.640257 5.293038 5.959898 5.561393 5.235530 6.252553 0.000000 4.000407 0.990862 3.220411 3.656607 2.632002 2.828011 2.026331 2.906881 4.656230 4.257930 4.509879 3.645656 2.509282 2.594324 2.862478 2.178288 3.880256 3.119538 5.326753 5.232257 4.853698 4.665097 0.000000 2.1770405 1.2867010 1.0298299 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3403 NPrTT= 16884 LenC2= 3336 LenP2D= 12147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.90D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.754943902300 -424.818040278456 -0.063096376156 -425.008118332028 -0.190078053572 -425.013351633936 -0.005233301908 -425.015930805968 -0.002579172032 -425.015990414699 -0.000059608732 -425.015993924853 -0.000003510154 -425.015927168260 0.000066756593 -425.015927349284 -0.000000181024 -425.015927372640 -0.000000023356 -425.015927414736 -0.000000042096 -425.015927415647 -0.000000000911 -425.015927415687 -0.000000000040 -425.015927415685 0.000000000002 -425.015927416 14 4.233578385596e+02 -2.009426805940e+03 6.526218534649e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25713135. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07186942e+00 7.08616748e-01 5.64511523e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015862755 0.007016477 -0.020708082 0.013752144 -0.027923744 0.016556198 -0.002843051 0.002437481 -0.003198246 -0.005317538 0.000517672 0.003097391 -0.001470911 0.004386905 -0.009411737 0.001312929 -0.001364308 -0.005922253 0.000776327 0.004407899 -0.001349576 -0.002704497 -0.000532399 0.000562380 -0.003450019 -0.000022173 0.000053990 -0.002481245 0.000086106 0.005186323 0.001383689 -0.001831946 -0.003011541 -0.000295493 0.003671130 -0.000543192 0.000497587 -0.003101062 0.001062671 -0.002190727 -0.005670858 0.001452280 -0.005547420 0.006450711 0.003814759 0.001531295 -0.000835542 0.005934935 -0.002479392 0.004954873 0.004886003 -0.003191322 -0.005841124 -0.002428381 -0.004194280 0.004471213 0.004929815 0.003241226 0.003101570 -0.004786735 -0.004252854 -0.006027127 -0.001624991 0.001997847 0.012783295 0.004700447 0.000062949 -0.001135049 0.000747541 0.027923744 0.006505277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -425.024546785946 -425.024581889578 -0.000035103633 -425.024581426021 0.000000463558 -425.024582303202 -0.000000877182 -425.024582393566 -0.000000090364 -425.024582659061 -0.000000265495 -425.024582655271 0.000000003790 -425.024582666679 -0.000000011408 -425.024582666823 -0.000000000144 -425.024582666829 -0.000000000006 -425.024582666842 -0.000000000013 -425.024582667 11 4.229033104113e+02 -1.992469264409e+03 6.444167369760e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25711750. IVT= 61784 IEndB= 61784 NGot= 939524096 MDV= 914811582 LenX= 914811582 LenY= 914797217 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -18.755566 -18.750432 -9.945469 -9.940807 -9.919551 -9.893578 -9.892810 -9.892191 -9.886628 -0.926334 -0.913817 -0.766826 -0.679731 -0.639521 -0.623673 -0.589347 -0.520589 -0.485518 -0.463109 -0.446151 -0.405855 -0.401883 -0.387055 -0.366516 -0.363350 -0.344895 -0.334351 -0.324449 -0.320163 -0.301005 -0.291233 -0.282428 -0.269975 -0.257493 -0.217565 -0.205570 0.028535 0.046683 0.067925 0.087956 0.101530 0.108921 0.117825 0.122729 0.139519 0.140151 0.144364 0.155439 0.164471 0.175225 0.179036 0.186910 0.192343 0.202644 0.218188 0.235659 0.248185 0.259929 0.263292 0.284291 0.300771 0.314659 0.326617 0.340270 0.346260 0.364939 0.372112 0.388037 0.404678 0.418950 0.421946 0.440002 0.455560 0.477303 0.490838 0.505230 0.527491 0.574615 0.613497 0.632184 0.673708 0.688412 0.723395 0.761815 0.838474 0.857605 0.893927 0.927381 0.949524 0.954243 0.965489 0.997242 1.015332 1.035875 1.040755 1.064936 1.091808 1.129693 1.145602 1.152700 1.168465 1.187709 1.208163 1.274542 1.291291 1.366877 1.457188 1.686735 1.751549 22.437823 22.556264 22.596296 22.641559 22.652903 22.673877 22.683690 41.506560 41.533034 29.118491 29.118396 15.959760 15.959798 15.960756 15.956505 15.956091 15.956343 15.956522 2.459600 2.591289 1.404922 1.532243 1.480128 1.332431 1.511484 1.562417 1.331459 1.414932 1.322581 1.166123 1.028790 1.224458 1.140810 1.341876 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-0.39764 0.48289 -0.37590 0.02133 -0.33838 -0.14425 0.48310 -0.07231 0.34452 0.06303 0.08920 0.03246 -0.20745 -0.41089 -0.08232 0.16002 0.34564 -0.47999 0.33068 -0.10787 0.35973 0.16576 0.13395 0.18964 1.08877 -1.60071 0.66513 -0.09221 0.70492 0.30160 0.24776 0.02044 0.56854 -0.27053 0.11725 0.07559 -0.10517 -0.21932 -0.78154 0.64106 -0.58216 -0.18418 0.46674 0.18280 -0.25986 0.12904 0.28124 0.00912 -0.01566 0.02231 -0.01788 0.00601 -0.03270 -0.01005 0.03138 -0.01096 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13237 0.85944 0.94687 0.91829 1.18607 1.05296 1.19286 0.44214 0.28469 0.43954 1.13238 0.85944 0.94847 0.91050 1.16666 1.13467 1.13005 0.41092 0.39592 0.34861 1.17442 0.81406 0.72757 0.47106 0.86409 0.84215 0.84708 -0.03925 -0.02152 -0.02846 1.17432 0.81413 0.72403 0.64480 0.85427 0.88321 0.92246 0.08621 0.16270 0.22724 1.17431 0.81415 0.72278 0.65843 0.85198 0.90975 0.89853 0.08356 0.24597 0.17894 1.17449 0.81404 0.74299 0.56041 0.79777 0.83032 0.90166 0.05379 0.06043 0.18494 1.17448 0.81406 0.74576 0.54579 0.90616 0.76984 0.85747 0.12625 0.02128 0.15660 1.17428 0.81426 0.72485 0.70714 0.90947 0.90925 0.88008 0.23052 0.22691 0.16080 1.17427 0.81427 0.72500 0.70951 0.88244 0.91367 0.90672 0.16524 0.22862 0.22237 0.51468 0.27187 0.50950 0.27533 0.51247 0.27292 0.51166 0.25048 0.51554 0.26784 0.51595 0.22517 0.51505 0.28384 0.51048 0.27134 0.51062 0.27149 0.51056 0.27744 0.51111 0.27387 0.51017 0.27685 0.49092 0.17408 0.49258 0.18222 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 O O C C C C C C C H H H H H H H H H H H H H H -0.455230 -0.437606 0.348786 -0.493344 -0.538403 -0.120842 -0.117680 -0.737546 -0.742106 0.213452 0.215176 0.214614 0.237857 0.216618 0.258885 0.201108 0.218178 0.217894 0.211994 0.215017 0.212975 0.334996 0.325205 0.00000 -1.22953539e+00 5.81629239e-01 6.19552447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1252 1.4784 1.5747 3.7989 -64.5909 -54.6814 -53.8754 5.5327 2.3629 1.4938 -6.8750 3.0345 3.8405 5.5327 2.3629 1.4938 -1.8971 14.4631 -4.1702 3.5977 11.3738 4.0486 8.3117 -2.1394 8.4483 5.3382 -975.5318 -439.2713 -267.5506 28.2369 3.6297 53.0795 11.7943 4.5866 11.0708 -228.9804 -197.1133 -116.9880 25.8915 14.5174 -8.6099 0 -425.0245827 5.9E-9 1.991E-5 -5.1113965,2.2560464,2.8553501,4.1134345,1.7567447,1.1105687 C01 [X(C7H14O2)] -1.2295354 0.5816292 0.6195524 @ -0.000014866 -0.000070355 0.000039790 -0.000018755 0.000000350 -0.000023630 0.000014309 0.000000533 0.000032774 0.000008224 -0.000031212 -0.000014654 -0.000011215 0.000003328 0.000002379 0.000044916 0.000095063 -0.000037016 -0.000000586 -0.000027632 0.000004952 -0.000011217 0.000002701 -0.000016436 -0.000004158 -0.000005167 0.000000992 0.000006295 0.000005673 -0.000006037 0.000003139 -0.000000506 -0.000011145 -0.000009468 0.000001318 -0.000000036 -0.000003854 -0.000000013 0.000003623 -0.000000105 -0.000025037 0.000011620 0.000002484 -0.000007846 0.000007097 -0.000001249 0.000000228 0.000011219 0.000010706 0.000012306 0.000003146 0.000001815 0.000006176 0.000005064 0.000001503 0.000005133 -0.000000487 -0.000001797 0.000000938 -0.000004297 -0.000005047 0.000004777 0.000001974 -0.000013602 0.000017627 -0.000025830 0.000002529 0.000011616 0.000014937 116.0737 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000279763 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20002.inp" -scrdir="/scratch/" chk=000279763-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 000279763 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 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 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 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 (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| 0.000442 0.000099 0.098804 0.028066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.243649e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 500.1246020901 118 272 118 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 23 23 23 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 0 116.0737 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.430257 0.000000 3.731662 3.440835 0.000000 2.526067 3.635767 1.559650 0.000000 3.544465 2.536937 1.563125 2.410474 0.000000 1.473967 2.533444 2.478908 1.552017 2.482929 0.000000 2.450515 1.475731 2.500449 2.485083 1.554285 1.560764 0.000000 4.600941 3.540442 1.553645 2.558985 2.572756 3.153781 3.212454 0.000000 4.884587 4.878614 1.544410 2.577726 2.579253 3.847517 3.853727 2.526858 0.000000 3.088651 4.384532 2.234188 1.106589 3.407184 2.233811 3.434332 2.730004 3.016058 0.000000 2.553913 4.317940 2.190277 1.108215 2.774424 2.164211 2.953363 3.499522 2.687448 1.793325 0.000000 3.743423 3.365713 2.185745 2.814717 1.107093 3.041820 2.186380 3.494763 2.650085 3.877447 2.732065 0.000000 4.512051 2.604861 2.244569 3.400380 1.105558 3.390783 2.214078 2.739205 3.054237 4.299348 3.850422 1.780205 0.000000 2.123444 2.522927 3.006410 2.212970 3.188708 1.110376 2.187465 3.134247 4.469764 2.462075 3.062077 3.958806 3.893377 0.000000 2.387379 2.032865 3.380829 3.190749 2.224293 2.177011 1.100619 4.279654 4.549934 4.191828 3.335897 2.374890 2.837589 2.923360 0.000000 4.289193 2.912617 2.222692 2.771658 2.848000 2.830376 2.943712 1.107267 3.509932 2.908390 3.839595 3.903297 3.001746 2.474858 4.042565 0.000000 5.114697 4.527694 2.202965 2.874736 3.537838 3.743725 4.142043 1.106301 2.749227 2.620660 3.778977 4.345768 3.796231 3.620578 5.196225 1.778757 0.000000 5.493170 3.853743 2.205402 3.524981 2.841698 4.044533 3.733214 1.106228 2.805891 3.800030 4.360598 3.726414 2.574915 4.055907 4.755437 1.792237 1.787210 0.000000 5.341121 5.636527 2.201200 2.868209 3.544652 4.324657 4.648474 2.783034 1.106640 2.892930 3.007492 3.695596 4.044604 4.808971 5.406751 3.791095 2.544184 3.176248 0.000000 4.804248 5.260087 2.198440 2.817792 2.809904 4.051961 4.033713 3.502672 1.106198 3.399815 2.475951 2.434118 3.431327 4.875530 4.488966 4.381346 3.777970 3.820327 1.788543 0.000000 5.760328 5.170852 2.200391 3.542417 2.876366 4.638017 4.341515 2.780310 1.106689 4.007558 3.727211 2.957078 2.947658 5.198670 5.041674 3.823162 3.088413 2.603490 1.786709 1.788793 0.000000 0.990279 4.208114 4.209432 2.784791 4.321783 2.027394 3.319544 4.969181 5.290316 3.000538 2.799728 4.550619 5.316190 2.366254 3.370928 4.640257 5.293039 5.959898 5.561394 5.235531 6.252553 0.000000 4.000407 0.990863 3.220410 3.656607 2.632002 2.828012 2.026331 2.906881 4.656231 4.257930 4.509879 3.645656 2.509282 2.594323 2.862479 2.178287 3.880255 3.119537 5.326752 5.232257 4.853698 4.665097 0.000000 C7H14O2 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 0 116.0737 AuxInfo=1/0/N:8,9,4,5,6,7,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:23OOCCCCCCCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5s6;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1770403 1.2867009 1.0298297 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= 3403 NPrTT= 16884 LenC2= 3336 LenP2D= 12147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.90D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -424.775281544896 -424.833511655326 -0.058230110430 -425.014193329086 -0.180681673760 -425.020670128576 -0.006476799490 -425.024224661899 -0.003554533323 -425.024287632153 -0.000062970255 -425.024290656804 -0.000003024651 -425.024607267002 -0.000316610198 -425.024607538960 -0.000000271958 -425.024607588442 -0.000000049482 -425.024607658877 -0.000000070435 -425.024607659767 -0.000000000890 -425.024607659864 -0.000000000097 -425.024607659878 -0.000000000013 -425.024607659874 0.000000000003 -425.024607660 15 4.229030756834e+02 -1.992468983478e+03 6.444166980443e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25711950. IVT= 61984 IEndB= 61984 NGot= 939524096 MDV= 914811382 LenX= 914811382 LenY= 914797017 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25714949. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.10D-15 1.39D-09 XBig12= 6.89D+01 1.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.10D-15 1.39D-09 XBig12= 5.81D+00 4.43D-01. 69 vectors produced by pass 2 Test12= 4.10D-15 1.39D-09 XBig12= 1.20D-02 1.16D-02. 69 vectors produced by pass 3 Test12= 4.10D-15 1.39D-09 XBig12= 1.90D-06 1.33D-04. 29 vectors produced by pass 4 Test12= 4.10D-15 1.39D-09 XBig12= 1.28D-10 1.41D-06. 3 vectors produced by pass 5 Test12= 4.10D-15 1.39D-09 XBig12= 8.28D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.437 1.790 78.887 0.840 0.150 73.037 124.951 2.579 125.408 4.059 1.776 119.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT674.100S 2018-03-22T08:20:17.000+01:00 -18.75556 -18.75043 -9.94547 -9.94081 -9.91955 -9.89360 -9.89282 -9.89219 -9.88664 -0.92633 -0.91381 -0.76683 -0.67973 -0.63952 -0.62368 -0.58935 -0.52059 -0.48552 -0.46311 -0.44616 -0.40585 -0.40188 -0.38706 -0.36652 -0.36335 -0.34490 -0.33435 -0.32444 -0.32016 -0.30100 -0.29123 -0.28243 -0.26997 -0.25749 -0.21756 -0.20557 0.02853 0.04668 0.06791 0.08794 0.10153 0.10891 0.11783 0.12272 0.13952 0.14015 0.14435 0.15543 0.16445 0.17522 0.17904 0.18691 0.19234 0.20264 0.21818 0.23565 0.24819 0.25993 0.26329 0.28427 0.30077 0.31465 0.32661 0.34027 0.34624 0.36494 0.37211 0.38804 0.40469 0.41895 0.42195 0.43999 0.45556 0.47733 0.49083 0.50523 0.52747 0.57462 0.61347 0.63213 0.67369 0.68839 0.72337 0.76180 0.83846 0.85760 0.89392 0.92738 0.94952 0.95424 0.96549 0.99724 1.01533 1.03588 1.04073 1.06492 1.09180 1.12969 1.14559 1.15270 1.16846 1.18771 1.20817 1.27455 1.29130 1.36689 1.45719 1.68676 1.75155 22.43782 22.55626 22.59630 22.64155 22.65290 22.67388 22.68369 41.50657 41.53304 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 O O C C C C C C C H H H H H H H H H H H H H H -0.455242 -0.437639 0.348494 -0.493065 -0.538483 -0.121108 -0.117385 -0.737514 -0.742251 0.213421 0.215156 0.214647 0.237865 0.216688 0.258851 0.201135 0.218199 0.217923 0.212033 0.215050 0.213032 0.334998 0.325195 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.120244 -0.112445 0.348494 -0.064488 -0.085971 0.095580 0.141467 -0.100257 -0.102135 0.00000 1.21512385e+00 -5.29244239e-01 6.91108961e-01 8.54368464e+01 1.78984011e+00 7.88873673e+01 8.40406083e-01 1.50237355e-01 7.30374476e+01 -19.7987 -8.3334 -0.0008 -0.0008 0.0010 21.7037 42.9858 121.6157 201.9467 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 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