Gaussian 09 GINC-KIMIK2078 CBGUSER 000277786 EM64L-G09RevD.01 26-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 216.1479999999999 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,9,7,10,6,4,5,8,17,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:29O1OO1C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s5;s7;s4;s6;s6;s9s12;s11;s13s15;s2s3s10;s7;s7;s9;s10;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16117.inp" -scrdir="/scratch/" chk=000277786.chk nprocshared=4 mem=3GB #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 000277786 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 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 R28 R29 R30 1 2 2 3 4 4 4 5 5 6 6 7 7 7 7 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 8 17 29 17 5 6 11 8 9 12 13 8 10 18 19 14 20 17 21 22 15 23 14 24 16 25 26 16 27 28 1.2078 1.3779 0.9944 1.2081 1.4333 1.4203 1.4321 1.5009 1.375 1.4311 1.4319 1.5164 1.5252 1.1173 1.1108 1.4239 1.0907 1.4974 1.1128 1.121 1.3721 1.0895 1.3724 1.0901 1.3717 1.0895 1.0895 1.4259 1.0898 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 A49 17 5 5 6 4 4 8 4 4 12 8 8 8 10 10 18 1 1 5 5 5 14 7 7 7 17 17 21 4 4 15 6 6 14 6 6 16 9 9 12 11 11 16 13 13 15 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 6 11 11 8 9 9 12 13 13 10 18 19 18 19 19 5 7 7 14 20 20 17 21 22 21 22 22 15 23 23 14 24 24 16 25 25 12 26 26 16 27 27 15 28 28 3 10 10 112.8021 118.4904 122.5156 118.9937 119.5908 120.9019 119.5071 119.5091 119.2471 121.2435 111.9959 108.8121 110.206 110.4363 110.9314 104.1581 123.0895 123.0566 113.8476 120.2512 121.0666 118.6819 111.3137 111.3406 110.2976 110.6116 109.1809 103.8319 120.4709 119.1156 120.4059 120.5397 118.6397 120.8203 120.4973 118.6047 120.8979 120.2985 118.6776 121.0239 120.5229 120.8015 118.6752 120.2636 120.9819 118.754 119.6905 109.5992 130.7081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 29 29 6 6 11 11 5 5 11 11 5 5 6 6 4 4 9 9 4 4 8 8 4 4 13 13 4 4 12 12 10 10 18 18 19 19 8 8 8 18 18 18 19 19 19 5 5 20 20 7 7 21 21 22 22 4 4 23 23 6 6 24 24 6 6 25 25 11 11 27 27 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 5 5 5 5 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 17 17 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 3 10 8 9 8 9 12 13 12 13 15 23 15 23 1 7 1 7 14 20 14 20 14 24 14 24 16 25 16 25 1 5 1 5 1 5 17 21 22 17 21 22 17 21 22 12 26 12 26 2 3 2 3 2 3 16 27 16 27 9 26 9 26 15 28 15 28 13 28 13 28 -0.9088 178.6023 179.0298 -1.1631 -1.1867 178.6204 0.741 -179.4533 -179.0504 0.7553 179.6 -1.3991 -0.6175 178.3835 92.5478 -88.3446 -87.262 91.8456 0.7964 -178.998 -179.3964 0.8092 0.0335 179.8303 -179.7682 0.0286 -0.3341 179.7914 179.4682 -0.4064 -8.8461 172.0459 113.5274 -65.5806 -132.8489 48.0431 156.1725 -79.901 34.8182 34.7291 158.6556 -86.6252 -80.2314 43.6951 158.4144 0.0081 -179.9603 179.8073 -0.1611 159.6147 -20.9455 35.2759 -145.2843 -78.3817 101.0581 0.0461 179.7808 -178.9419 0.7928 -0.4225 179.5452 179.7852 -0.2471 -0.242 -179.9816 179.6296 -0.11 0.3912 -179.8634 -179.3491 0.3963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7129 LenP2D= 23777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.19D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00313 0.00737 0.00801 0.01644 0.01717 0.01747 0.01833 0.01941 0.01975 0.01987 0.01990 0.02055 0.02095 0.02100 0.02136 0.02175 0.02245 0.02271 0.02366 0.03238 0.03928 0.04019 0.04553 0.05413 0.05604 0.08992 0.09521 0.12965 0.13192 0.15298 0.15468 0.15981 0.15991 0.15998 0.16001 0.16019 0.16060 0.21592 0.21844 0.21946 0.22045 0.22203 0.22653 0.23651 0.24008 0.24632 0.24863 0.25294 0.25446 0.28556 0.29976 0.30704 0.31557 0.31818 0.32343 0.32448 0.32748 0.32982 0.34730 0.34806 0.34837 0.34867 0.34885 0.34938 0.35040 0.37299 0.38842 0.39521 0.39754 0.40903 0.42264 0.43742 0.46200 0.48416 0.48587 0.48717 0.49655 0.49886 0.82243 0.99948 RFO step: Lambda=-8.50679934D-08. 1 2 3 0.00161953 0.00000175 0.00000000 0.00000119 0.00000018 0.00000018 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 R28 R29 R30 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 A45 A46 A47 A48 A49 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 D70 D71 2.39367 2.65116 1.88221 2.36451 2.73557 2.74436 2.71489 2.84492 2.65636 2.70903 2.71098 2.90064 2.90916 2.09908 2.08083 2.69232 2.06920 2.85951 2.08681 2.09587 2.63977 2.06845 2.63816 2.07212 2.63647 2.07208 2.06891 2.70218 2.06999 2.06952 1.90441 2.06665 2.15648 2.05845 2.16703 2.09130 2.02467 2.08879 2.08567 2.10845 1.95783 1.84800 1.95817 1.89046 1.95967 1.84089 2.10288 2.08976 2.08267 2.11700 2.06782 2.09810 1.96014 1.96214 1.89343 1.90416 1.88694 1.85243 2.11533 2.08898 2.07807 2.10736 2.07309 2.10261 2.11107 2.07063 2.10139 2.09282 2.08738 2.10293 2.10427 2.09181 2.08704 2.09005 2.10193 2.09102 2.12691 1.93994 2.21612 -0.02598 3.09503 3.04976 -0.07032 -0.15425 3.00885 0.02358 3.14004 -3.05914 0.05732 -3.12827 -0.02996 -0.04883 3.04949 2.40279 -0.87369 -0.75957 2.24714 0.06762 -3.09858 -3.05417 0.06281 0.02768 -3.13141 -3.08844 0.03566 -0.02500 3.13176 3.09117 -0.03525 -0.63916 2.63629 1.41956 -1.58818 -2.86412 0.41133 2.75558 -1.37214 0.67098 0.72225 2.87771 -1.36236 -1.30345 0.85201 2.89513 -0.01571 3.11414 -3.13228 -0.00242 2.81349 -0.35000 0.62595 -2.53754 -1.38130 1.73840 0.00699 3.13566 -3.09158 0.03709 -0.03247 3.12097 3.12692 -0.00284 -0.01779 -3.13857 3.10837 -0.01242 0.02729 -3.13498 -3.10142 0.01950 -0.00008 -0.00012 -0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00001 0.00001 0.00004 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00000 -0.00004 -0.00001 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 0.00000 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 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 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 -0.00027 -0.00005 0.00011 0.00010 0.00007 -0.00002 0.00008 -0.00009 0.00003 -0.00002 -0.00010 0.00013 -0.00001 0.00005 0.00007 0.00000 -0.00009 0.00001 0.00005 0.00005 0.00001 -0.00001 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00015 -0.00003 0.00008 -0.00005 -0.00008 0.00003 0.00004 -0.00001 0.00003 -0.00002 0.00010 0.00013 -0.00007 -0.00006 -0.00003 -0.00007 -0.00010 0.00004 0.00003 0.00000 0.00008 -0.00007 0.00011 0.00000 -0.00012 0.00013 -0.00003 -0.00012 0.00002 0.00010 -0.00012 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00005 0.00003 -0.00004 -0.00002 0.00006 0.00011 0.00010 -0.00020 -0.00007 -0.00008 0.00013 0.00006 0.00013 0.00007 -0.00005 -0.00002 -0.00006 -0.00003 0.00003 0.00001 0.00003 0.00001 0.00036 0.00012 0.00042 0.00018 -0.00003 -0.00007 -0.00009 -0.00013 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00003 0.00004 0.00006 0.00096 0.00121 0.00103 0.00128 0.00099 0.00123 -0.00288 -0.00262 -0.00284 -0.00306 -0.00280 -0.00302 -0.00292 -0.00266 -0.00288 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00019 -0.00020 -0.00011 -0.00011 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 -0.00003 0.00000 -0.00006 -0.00015 -0.00002 0.00000 0.00003 -0.00005 -0.00002 0.00003 -0.00003 0.00004 0.00001 0.00010 0.00004 0.00001 -0.00006 0.00005 0.00001 0.00010 -0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00001 0.00001 0.00001 -0.00006 0.00000 0.00006 0.00003 0.00003 -0.00006 0.00007 0.00008 -0.00002 -0.00037 0.00005 0.00018 0.00004 0.00002 -0.00003 0.00003 0.00005 -0.00007 0.00002 0.00013 -0.00017 -0.00013 -0.00013 0.00027 -0.00002 0.00000 0.00002 -0.00001 -0.00006 0.00007 -0.00002 -0.00002 0.00005 -0.00003 -0.00005 0.00008 0.00001 0.00002 -0.00004 -0.00001 0.00005 -0.00004 0.00011 -0.00002 -0.00009 -0.00016 0.00014 0.00018 0.00004 0.00027 0.00014 0.00007 0.00000 -0.00002 -0.00009 -0.00004 0.00004 0.00005 0.00014 -0.00059 -0.00033 -0.00046 -0.00020 -0.00015 0.00003 -0.00027 -0.00009 -0.00008 -0.00014 -0.00001 -0.00007 0.00009 0.00001 0.00001 -0.00006 -0.00051 -0.00077 -0.00087 -0.00113 -0.00062 -0.00088 -0.00016 -0.00021 0.00010 -0.00007 -0.00011 0.00019 -0.00009 -0.00014 0.00017 0.00014 0.00011 -0.00005 -0.00007 -0.00024 0.00008 -0.00033 -0.00001 -0.00052 -0.00020 0.00000 0.00001 -0.00008 -0.00008 -0.00002 0.00001 0.00004 0.00007 -0.00003 0.00000 0.00004 0.00007 -0.00001 -0.00004 -0.00002 -0.00005 -0.00007 -0.00042 -0.00007 0.00011 0.00012 0.00002 -0.00004 0.00011 -0.00012 0.00008 -0.00001 0.00001 0.00016 0.00000 -0.00001 0.00012 0.00000 0.00001 0.00000 0.00008 0.00007 -0.00001 -0.00004 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00028 -0.00005 0.00009 -0.00004 -0.00014 0.00003 0.00011 0.00002 0.00006 -0.00007 0.00017 0.00020 -0.00009 -0.00043 0.00001 0.00011 -0.00006 0.00007 0.00000 0.00002 0.00013 -0.00015 0.00014 0.00013 -0.00029 0.00000 -0.00016 0.00016 0.00001 0.00010 -0.00010 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00004 0.00006 0.00003 -0.00003 0.00000 -0.00004 0.00003 0.00001 0.00022 0.00008 -0.00029 -0.00023 0.00006 0.00030 0.00011 0.00040 0.00021 0.00002 -0.00002 -0.00008 -0.00012 -0.00002 0.00005 0.00008 0.00015 -0.00023 -0.00021 -0.00004 -0.00002 -0.00018 -0.00004 -0.00036 -0.00022 -0.00008 -0.00011 -0.00004 -0.00007 0.00009 0.00005 0.00005 0.00000 0.00045 0.00044 0.00016 0.00014 0.00037 0.00035 -0.00304 -0.00283 -0.00274 -0.00312 -0.00291 -0.00282 -0.00301 -0.00280 -0.00271 0.00013 0.00009 -0.00002 -0.00006 -0.00025 0.00006 -0.00052 -0.00021 -0.00063 -0.00032 -0.00001 0.00002 -0.00008 -0.00005 0.00001 0.00005 0.00004 0.00008 -0.00002 -0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00005 -0.00005 2.39360 2.65074 1.88214 2.36462 2.73569 2.74437 2.71485 2.84504 2.65624 2.70911 2.71097 2.90064 2.90933 2.09908 2.08082 2.69244 2.06920 2.85953 2.08681 2.09595 2.63984 2.06844 2.63812 2.07213 2.63651 2.07209 2.06891 2.70217 2.07000 2.06952 1.90469 2.06660 2.15657 2.05841 2.16690 2.09133 2.02478 2.08880 2.08573 2.10838 1.95800 1.84821 1.95809 1.89003 1.95969 1.84101 2.10282 2.08982 2.08267 2.11702 2.06795 2.09795 1.96028 1.96227 1.89314 1.90417 1.88678 1.85259 2.11534 2.08908 2.07797 2.10736 2.07304 2.10264 2.11106 2.07061 2.10141 2.09280 2.08733 2.10299 2.10431 2.09178 2.08703 2.09000 2.10196 2.09103 2.12713 1.94003 2.21583 -0.02620 3.09508 3.05007 -0.07022 -0.15385 3.00906 0.02360 3.14002 -3.05921 0.05720 -3.12829 -0.02991 -0.04874 3.04963 2.40256 -0.87390 -0.75961 2.24712 0.06744 -3.09862 -3.05453 0.06260 0.02760 -3.13152 -3.08848 0.03559 -0.02491 3.13181 3.09122 -0.03525 -0.63871 2.63673 1.41971 -1.58804 -2.86375 0.41169 2.75254 -1.37497 0.66824 0.71913 2.87480 -1.36518 -1.30645 0.84922 2.89242 -0.01559 3.11423 -3.13230 -0.00248 2.81324 -0.34993 0.62542 -2.53775 -1.38193 1.73808 0.00699 3.13568 -3.09166 0.03703 -0.03246 3.12101 3.12696 -0.00275 -0.01781 -3.13859 3.10839 -0.01239 0.02726 -3.13501 -3.10146 0.01945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000017 0.008892 0.001619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.578512e-07 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 R28 R29 R30 1 2 2 3 4 4 4 5 5 6 6 7 7 7 7 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 8 17 29 17 5 6 11 8 9 12 13 8 10 18 19 14 20 17 21 22 15 23 14 24 16 25 26 16 27 28 1.2667 1.4029 0.996 1.2512 1.4476 1.4523 1.4367 1.5055 1.4057 1.4336 1.4346 1.535 1.5395 1.1108 1.1011 1.4247 1.095 1.5132 1.1043 1.1091 1.3969 1.0946 1.3961 1.0965 1.3952 1.0965 1.0948 1.4299 1.0954 1.0951 -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 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 A45 A46 A47 A48 A49 17 5 5 6 4 4 8 4 4 12 8 8 8 10 10 18 1 1 5 5 5 14 7 7 7 17 17 21 4 4 15 6 6 14 6 6 16 9 9 12 11 11 16 13 13 15 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 29 6 11 11 8 9 9 12 13 13 10 18 19 18 19 19 5 7 7 14 20 20 17 21 22 21 22 22 15 23 23 14 24 24 16 25 25 12 26 26 16 27 27 15 28 28 3 10 10 109.1149 118.4101 123.5569 117.9404 124.1618 119.8225 116.0051 119.6787 119.5 120.8053 112.1755 105.8827 112.1951 108.3154 112.2809 105.4754 120.4862 119.7343 119.3282 121.295 118.4775 120.2124 112.3079 112.4222 108.4855 109.1004 108.1135 106.1364 121.1997 119.6899 119.0648 120.7428 118.7791 120.4704 120.9556 118.6382 120.4005 119.9096 119.5978 120.4892 120.566 119.8516 119.5783 119.7508 120.4317 119.8068 121.8629 111.1506 126.9744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 29 29 6 6 11 11 5 5 11 11 5 5 6 6 4 4 9 9 4 4 8 8 4 4 13 13 4 4 12 12 10 10 18 18 19 19 8 8 8 18 18 18 19 19 19 5 5 20 20 7 7 21 21 22 22 4 4 23 23 6 6 24 24 6 6 25 25 11 11 27 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 17 17 5 5 5 5 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 17 17 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 3 10 8 9 8 9 12 13 12 13 15 23 15 23 1 7 1 7 14 20 14 20 14 24 14 24 16 25 16 25 1 5 1 5 1 5 17 21 22 17 21 22 17 21 22 12 26 12 26 2 3 2 3 2 3 16 27 16 27 9 26 9 26 15 28 15 28 13 28 13 -1.4883 177.332 174.7386 -4.029 -8.8379 172.3945 1.351 179.911 -175.2756 3.2844 -179.2368 -1.7166 -2.7976 174.7227 137.6696 -50.0588 -43.52 128.7516 3.8743 -177.5356 -174.9911 3.599 1.586 -179.4163 -176.9548 2.0429 -1.4323 179.4368 177.111 -2.0198 -36.6213 151.0481 81.3345 -90.996 -164.1018 23.5676 157.8832 -78.6181 38.4441 41.3819 164.8805 -78.0573 -74.682 48.8167 165.8788 -0.9003 178.4273 -179.4662 -0.1386 161.2009 -20.0533 35.864 -145.3902 -79.1429 99.6029 0.4007 179.6603 -177.1347 2.1249 -1.8602 178.8182 179.1591 -0.1625 -1.0193 -179.8271 178.0963 -0.7115 1.5636 -179.6212 -177.698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:16,15,14,13,12,11,9,7,10,6,4,5,8,17,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:29O1OO1C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s5;s7;s4;s6;s6;s9s12;s11;s13s15;s2s3s10;s7;s7;s9;s10;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.035831 0.000000 4.851701 2.237700 0.000000 3.303861 6.867708 6.179355 0.000000 2.385548 6.165842 5.283145 1.433343 0.000000 4.588031 8.168092 7.280653 1.420310 2.452334 0.000000 2.399222 3.671826 2.913997 3.367434 2.528342 4.609329 0.000000 1.207796 4.866531 4.297248 2.536100 1.500900 3.827990 1.516395 0.000000 3.223624 6.936412 5.702061 2.443232 1.374988 2.817939 3.354593 2.485193 0.000000 2.781847 2.350596 2.462048 4.646822 3.871694 5.983781 1.525226 2.521562 4.729000 0.000000 3.513232 6.589181 6.335264 1.432132 2.512426 2.457675 3.568414 2.946031 3.763394 4.524062 0.000000 5.075864 8.765352 7.578454 2.463248 2.809007 1.431075 5.107837 4.309770 2.425433 6.572559 3.766810 0.000000 5.696724 9.058895 8.329607 2.460653 3.762409 1.431880 5.684426 4.996638 4.249760 6.969966 2.814117 2.494779 0.000000 4.535190 8.233435 6.890765 2.828528 2.427122 2.434596 4.608573 3.801360 1.423934 6.054996 4.260182 1.372362 3.746064 0.000000 4.835482 7.644736 7.484619 2.434476 3.757501 2.817040 4.843848 4.318039 4.877629 5.737508 1.372119 4.247998 2.426186 5.076575 0.000000 5.796078 8.832614 8.415967 2.822552 4.255344 2.434243 5.778124 5.187763 5.077842 6.867806 2.429665 3.744973 1.371732 4.868731 1.425905 0.000000 4.176947 1.377925 1.208113 5.821930 5.006955 7.063331 2.495792 3.803643 5.665708 1.497448 5.767596 7.540580 8.053981 6.943874 6.917419 7.991065 0.000000 3.070338 3.939519 2.523229 3.862757 2.823207 4.902150 1.117341 2.154212 3.197233 2.182856 4.368269 5.112501 6.087690 4.408516 5.625871 6.384472 2.586771 0.000000 3.177215 3.997517 3.282258 3.103104 2.709647 4.264172 1.110832 2.167259 3.667809 2.184220 3.113216 4.935754 5.155286 4.698801 4.226422 5.139467 2.935017 1.757720 0.000000 3.270436 6.750878 5.396948 3.439927 2.151277 3.908330 3.441928 2.702827 1.090695 4.658802 4.659690 3.399350 5.340201 2.169791 5.859322 6.148251 5.458294 3.050372 4.011243 0.000000 3.093459 2.468088 3.264792 4.746412 4.267392 6.128711 2.190904 2.963264 5.338351 1.112833 4.282017 6.928578 6.934396 6.602911 5.355228 6.614673 2.157314 3.094552 2.451707 5.438474 0.000000 2.403841 2.769823 3.061663 5.026334 4.091504 6.380362 2.183857 2.610682 4.840618 1.121014 4.984753 6.882776 7.445027 6.241885 6.258178 7.394018 2.145246 2.716910 3.090485 4.613328 1.758283 0.000000 2.962654 5.729906 5.763457 2.180922 2.744884 3.440856 3.077589 2.575661 4.112687 3.728351 1.089501 4.639914 3.903478 4.899125 2.140783 3.422011 5.039925 4.057446 2.737899 4.831130 3.335706 4.158244 0.000000 6.149247 9.804060 8.552204 3.442052 3.899092 2.175277 6.162308 5.399869 3.421769 7.640800 4.630414 1.090129 2.709489 2.145869 4.872228 4.075496 8.569513 6.119222 5.931661 4.306001 7.986347 7.969594 5.581652 0.000000 6.665475 10.062005 9.214013 3.439546 4.624966 2.175131 6.640710 5.955628 4.872500 7.979613 3.903611 2.708973 1.089536 4.075725 3.422764 2.145617 9.017013 6.943264 6.110758 5.941645 7.989726 8.453435 4.992947 2.466038 0.000000 5.324394 8.926736 7.421149 3.917734 3.400293 3.431292 5.399688 4.653332 2.168785 6.818930 5.349504 2.147485 4.638993 1.089522 6.144462 5.846354 7.598276 5.027183 5.571009 2.470252 7.467170 6.943761 5.968623 2.492426 4.787882 0.000000 5.364753 7.743669 7.865942 3.430312 4.653352 3.906511 5.371385 4.966629 5.858365 6.033748 2.145163 5.337498 3.399083 6.145926 1.089781 2.170739 7.192660 6.257087 4.715170 6.793758 5.461453 6.572183 2.481616 5.940516 4.306397 7.220050 0.000000 6.818710 9.688223 9.353974 3.911429 5.344408 3.430632 6.784815 6.244618 6.145373 7.815824 3.401688 4.637666 2.146215 5.846073 2.171131 1.089204 8.913325 7.410421 6.085127 7.222048 7.479867 8.370677 4.303013 4.787342 2.491907 6.776207 2.472800 0.000000 5.949297 0.994444 2.365497 7.696341 6.969492 8.951103 4.447149 5.724696 7.651863 3.247945 7.463490 9.490322 9.847266 8.921074 8.496213 9.647793 1.987383 4.536947 4.721332 7.408709 3.438792 3.654703 6.643676 10.506929 10.824054 9.557979 8.595757 10.491137 0.000000 0.8792821 0.2380399 0.2101080 -9.92707 -9.92331 -9.92179 -9.92092 -9.91669 -9.91628 -9.91352 -9.91335 -9.91304 -9.91252 -9.91239 -9.91206 -1.03850 -0.99873 -0.94992 -0.81437 -0.76493 -0.74446 -0.72165 -0.68601 -0.67604 -0.64754 -0.58738 -0.56942 -0.56785 -0.54394 -0.49831 -0.47884 -0.47088 -0.45968 -0.45184 -0.43921 -0.41923 -0.41499 -0.40781 -0.39327 -0.39291 -0.39037 -0.38361 -0.36709 -0.36061 -0.35213 -0.34435 -0.33531 -0.33436 -0.31620 -0.30852 -0.30628 -0.30330 -0.28159 -0.26561 -0.24117 -0.23429 -0.21616 -0.20680 -0.07788 -0.06998 -0.04910 -0.04326 -0.01830 0.03780 0.04284 0.07368 0.09320 0.10197 0.10542 0.11853 0.12234 0.12827 0.12985 0.13773 0.14415 0.15562 0.16225 0.17519 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 1.13247 0.85917 0.97762 0.84661 1.32040 0.97174 1.10639 0.40602 0.33554 0.19166 1.13232 0.85943 0.95106 0.87603 1.02283 1.22161 1.22089 0.23086 0.45660 0.44643 1.13245 0.85923 0.97457 0.82803 1.27377 1.07535 1.06313 0.43676 0.32096 0.24564 1.17430 0.81371 0.75209 0.47079 0.90187 0.91754 0.80710 -0.13480 -0.03198 0.14862 1.17428 0.81374 0.75658 0.38185 0.89224 0.93261 0.80898 -0.12005 -0.09554 0.15728 1.17432 0.81376 0.75541 0.43653 0.90301 0.92487 0.79438 -0.23068 -0.07236 0.12937 1.17423 0.81415 0.72463 0.64569 0.86721 0.92317 0.90648 0.07564 0.24435 0.14575 1.17455 0.81362 0.78955 0.40106 0.93551 0.67775 0.87994 0.09053 0.18003 0.04825 1.17434 0.81401 0.75106 0.55244 0.90922 0.93332 0.79096 0.16383 0.11276 0.22155 1.17419 0.81422 0.72299 0.64477 0.85387 0.94388 0.90733 0.06954 0.21995 0.13707 1.17433 0.81395 0.75230 0.54276 0.92465 0.91476 0.79599 0.19125 0.03570 0.22364 1.17435 0.81396 0.75347 0.55364 0.92496 0.91629 0.78790 0.19827 0.09588 0.22968 1.17435 0.81396 0.75370 0.54275 0.91440 0.92448 0.78930 0.17714 0.10417 0.23471 1.17437 0.81411 0.75419 0.51556 0.89718 0.94550 0.78270 0.00507 0.13862 0.21148 1.17438 0.81408 0.75433 0.52639 0.89682 0.94342 0.78252 0.00786 0.14880 0.21278 1.17438 0.81411 0.75443 0.52647 0.90207 0.93930 0.78201 0.07929 0.07548 0.19574 1.17462 0.81394 0.81039 0.21190 0.85030 0.76133 0.84640 0.09683 0.13253 0.12663 0.49739 0.21825 0.50567 0.22419 0.51759 0.23152 0.50280 0.23790 0.49371 0.21986 0.51980 0.23662 0.51822 0.23731 0.51863 0.23794 0.51830 0.24527 0.51838 0.24778 0.51871 0.24638 0.47217 0.15177 1.0882 1.2436 1.6162 2.3115 -83.5402 -88.7801 -110.5173 -3.4167 3.9181 -1.2163 10.7390 5.4991 -16.2381 -3.4167 3.9181 -1.2163 -28.3621 3.1837 7.0574 28.2091 26.5622 26.0527 15.0208 10.8019 -0.8020 -19.4105 -3968.7948 -1112.4139 -511.3840 -203.2109 -32.5701 -78.2214 19.9815 -6.5287 50.6673 -1004.4146 -970.2849 -302.7876 96.6361 12.4397 -73.1143 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 0 216.1479999999999 AuxInfo=1/0/N:16,15,14,13,12,11,9,7,10,6,4,5,8,17,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:29O1OO1C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s5;s7;s4;s6;s6;s9s12;s11;s13s15;s2s3s10;s7;s7;s9;s10;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.152325 0.000000 4.769493 2.321028 0.000000 3.650587 6.673050 6.017265 0.000000 2.409522 6.263325 5.475616 1.447599 0.000000 4.854589 8.081012 7.280164 1.452251 2.490987 0.000000 2.426762 3.748094 2.911373 3.254752 2.624164 4.605501 0.000000 1.266673 4.953530 4.324160 2.609500 1.505469 3.905916 1.534950 0.000000 2.903379 7.373137 6.381094 2.468892 1.405685 2.839562 3.709604 2.469433 0.000000 2.873338 2.406231 2.476475 4.472414 3.895057 5.901451 1.539463 2.551435 4.993242 0.000000 4.154819 6.062070 5.770245 1.436657 2.541398 2.475516 3.264571 3.093214 3.803065 4.146124 0.000000 5.097943 8.947934 7.947144 2.495147 2.851085 1.433559 5.275404 4.350227 2.441786 6.658227 3.788316 0.000000 6.105616 8.778989 8.099159 2.493771 3.803621 1.434588 5.585464 5.100188 4.273673 6.782650 2.832820 2.493905 0.000000 4.308763 8.649067 7.569268 2.867133 2.467051 2.459708 4.925335 3.803598 1.424713 6.288660 4.299155 1.396056 3.770409 0.000000 5.541746 6.974389 6.776151 2.468713 3.811811 2.842750 4.535928 4.488454 4.933750 5.324368 1.396905 4.275065 2.443583 5.128502 0.000000 6.394370 8.304384 7.883491 2.868303 4.314958 2.462421 5.562422 5.337521 5.130434 6.549786 2.455117 3.771122 1.395157 4.920381 1.429931 0.000000 4.204969 1.402934 1.251246 5.651807 5.142006 7.024482 2.535384 3.862711 6.183162 1.513190 5.250706 7.792035 7.825531 7.441944 6.285588 7.514474 0.000000 2.843254 4.008411 2.533685 3.885145 3.090366 5.078775 1.110785 2.126764 3.863757 2.162990 4.127605 5.544883 6.130829 5.052655 5.358179 6.249728 2.631047 0.000000 3.325399 4.069596 3.212485 2.870446 2.745192 4.153271 1.101130 2.201256 3.969717 2.206322 2.621434 5.029601 4.925229 4.966693 3.727493 4.759046 2.941433 1.760412 0.000000 2.621148 7.376312 6.346909 3.453874 2.154697 3.934512 3.896356 2.618143 1.094971 5.039029 4.686305 3.433431 5.368514 2.190616 5.907259 6.199071 6.182963 3.878948 4.413773 0.000000 3.338173 2.501172 3.272138 4.474198 4.166708 5.917616 2.210491 2.990235 5.405083 1.104290 3.844636 6.839396 6.638123 6.631613 4.887022 6.219667 2.145410 3.093103 2.523116 5.589149 0.000000 2.420821 2.809462 3.045835 4.946641 4.112614 6.363818 2.163963 2.624510 5.016655 1.109088 4.811895 6.960696 7.373651 6.400922 6.076258 7.260240 2.136203 2.603410 3.090796 4.850063 1.769270 0.000000 3.733581 5.075441 5.062869 2.195415 2.790891 3.471515 2.699515 2.769684 4.178336 3.251167 1.094576 4.678929 3.925980 4.958188 2.152912 3.440582 4.383861 3.714964 2.172658 4.880335 2.803368 3.946642 0.000000 6.173884 10.000078 8.949596 3.482239 3.947438 2.184261 6.336519 5.445658 3.441110 7.734743 4.656836 1.096518 2.710019 2.168834 4.899201 4.100395 8.838703 6.567797 6.030592 4.346922 7.898549 8.055762 5.623085 0.000000 7.017731 9.850963 9.082824 3.480422 4.672285 2.183617 6.593069 6.053237 4.896167 7.840310 3.929176 2.707934 1.096500 4.098868 3.443257 2.167268 8.867570 7.062641 5.944572 5.974448 7.726874 8.410069 5.022020 2.460489 0.000000 4.976248 9.514840 8.339948 3.961825 3.449855 3.455173 5.807252 4.651207 2.183859 7.156253 5.393463 2.167620 4.658138 1.094820 6.196730 5.894197 8.278079 5.810242 5.935246 2.516460 7.571935 7.172034 6.035896 2.507580 4.801469 0.000000 6.149649 6.837669 6.913206 3.458932 4.699975 3.937832 4.978582 5.139396 5.912445 5.505146 2.162064 5.369586 3.431023 6.198780 1.095392 2.188815 6.344835 5.860520 4.131063 6.836013 4.899311 6.322436 2.474148 5.975096 4.343246 7.273939 0.000000 7.464700 9.078365 8.729718 3.963337 5.410094 3.457263 6.554271 6.408421 6.198890 7.473496 3.441376 4.657626 2.166471 5.893761 2.191087 1.095143 8.366188 7.242501 5.691546 7.275284 7.072317 8.229086 4.334802 4.801213 2.504762 6.816564 2.515070 0.000000 5.997455 0.996023 2.392847 7.471566 7.067290 8.847751 4.480291 5.776228 8.141385 3.272116 6.867436 9.702237 9.521339 9.401376 7.726308 9.032708 1.968617 4.560979 4.742510 8.119439 3.464697 3.663178 5.919990 10.738823 10.577644 10.245888 7.557867 9.773484 0.000000 0.8041436 0.2496881 0.2059582 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7133 LenP2D= 23755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.32D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.064466100826 -765.057217586150 0.007248514676 -765.293332219400 -0.236114633250 -765.234009542118 0.059322677283 -765.373720193117 -0.139710650999 -765.386459614181 -0.012739421064 -765.387108394121 -0.000648779941 -765.387241318525 -0.000132924404 -765.387248031664 -0.000006713139 -765.387180341553 0.000067690111 -765.387180126485 0.000000215068 -765.387180648587 -0.000000522102 -765.387180841459 -0.000000192873 -765.387180857917 -0.000000016457 -765.387180860008 -0.000000002091 -765.387180860035 -0.000000000028 -765.387180860052 -0.000000000016 -765.387180860 17 7.625341541517e+02 -3.970713882646e+03 1.350386557272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.28132604e-01 4.89285438e-01 6.35874149e-01 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017555405 -0.007588126 -0.075784420 -0.017920544 0.020093756 -0.015190404 0.007221540 -0.045065694 0.053772352 -0.010658272 0.002367524 -0.003981241 -0.002277563 0.010608001 -0.006371725 0.014813683 -0.002680923 0.006396218 -0.004466968 -0.000106493 0.007994758 0.016428383 0.006897393 0.069272135 0.003715579 -0.014750778 0.004273555 0.004792346 0.000776929 -0.011114696 -0.011114767 -0.011890370 -0.001658953 0.011067458 0.011561654 0.002325515 0.003784424 -0.015407997 0.004315525 -0.007765107 -0.014455548 -0.000605125 0.008509478 0.014674443 0.000696312 -0.001182895 0.016571045 -0.003642602 -0.005787729 0.033502250 -0.038970355 0.000919394 0.002497287 -0.003544596 0.001438906 -0.002292577 -0.001937592 -0.003194047 -0.001719338 -0.000809532 -0.002824035 -0.004900962 0.003873445 0.001353111 0.001891964 0.007231332 -0.003701327 0.001559125 -0.002209591 0.003793233 -0.000830372 0.001646655 0.004268886 -0.000838327 0.001751051 0.001782757 -0.003318410 0.001317804 -0.001727811 0.003319251 -0.001400638 0.003374097 0.002643677 0.000784978 0.002913197 -0.003118384 0.001569835 0.075784420 0.016188469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.402106488233 -765.402218525580 -0.000112037347 -765.402214135088 0.000004390492 -765.402219683499 -0.000005548411 -765.402219722061 -0.000000038562 -765.402219756823 -0.000000034762 -765.402219758234 -0.000000001411 -765.402219758372 -0.000000000138 -765.402219758411 -0.000000000039 -765.402219758427 -0.000000000015 -765.402219758 10 7.616802462223e+02 -3.949735462168e+03 1.340420613983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 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6PX 6PY 6PZ 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 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 1.13255 0.85913 0.97649 0.87575 1.30480 1.03286 1.02381 0.40821 0.30861 0.28691 1.13238 0.85936 0.95564 0.88976 1.04891 1.19473 1.19758 0.27106 0.43913 0.42689 1.13255 0.85916 0.97786 0.85263 1.24057 1.08536 1.04797 0.43275 0.38564 0.22275 1.17435 0.81373 0.75026 0.50335 0.90091 0.91684 0.78266 -0.14500 -0.05740 0.16512 1.17434 0.81379 0.75192 0.45593 0.89068 0.92291 0.79425 -0.11796 -0.14328 0.21269 1.17435 0.81381 0.75482 0.44640 0.90074 0.92562 0.77996 -0.27931 -0.07841 0.17179 1.17423 0.81415 0.72345 0.67062 0.87471 0.91655 0.89926 0.11225 0.20248 0.14932 1.17464 0.81372 0.78662 0.43507 0.92200 0.76307 0.76394 0.06166 0.11902 0.09628 1.17441 0.81398 0.75589 0.56942 0.91183 0.94038 0.74989 0.11433 0.13962 0.21899 1.17421 0.81422 0.72593 0.63960 0.84828 0.94827 0.90174 0.07771 0.21195 0.13749 1.17436 0.81397 0.75140 0.55708 0.92277 0.91210 0.78377 0.18751 0.02955 0.23690 1.17440 0.81397 0.75518 0.56993 0.92582 0.91876 0.76142 0.19345 0.09170 0.23365 1.17438 0.81399 0.75274 0.56570 0.92140 0.91953 0.77003 0.18047 0.09336 0.24054 1.17439 0.81413 0.75374 0.52930 0.90074 0.94292 0.76847 0.01652 0.11463 0.22345 1.17441 0.81411 0.75471 0.53845 0.89727 0.94145 0.76570 0.01520 0.13955 0.22215 1.17441 0.81414 0.75429 0.53755 0.90124 0.93772 0.76771 0.04989 0.08794 0.21791 1.17472 0.81396 0.81097 0.24268 0.83276 0.72874 0.85017 0.11509 0.14549 0.09903 0.49922 0.22159 0.51308 0.21704 0.51243 0.21958 0.50721 0.24181 0.49766 0.20654 0.51791 0.24074 0.51515 0.24123 0.51542 0.24361 0.51510 0.24822 0.51570 0.25205 0.51552 0.25093 0.47284 0.14910 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 29 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.209118 -0.415440 -0.237241 0.195188 0.244736 0.390234 -0.537030 0.063984 -0.388738 -0.479390 -0.369404 -0.438285 -0.432131 -0.238294 -0.263001 -0.242798 0.186388 0.279190 0.269887 0.267992 0.250980 0.295805 0.241349 0.243621 0.240971 0.236679 0.232252 0.233557 0.378057 0.00000 9.05501593e-01 8.44193375e-01 3.39758937e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3016 2.1457 0.8636 3.2630 -83.8949 -90.2331 -110.3379 -7.3671 4.9856 -3.5551 10.9271 4.5889 -15.5160 -7.3671 4.9856 -3.5551 -0.7928 18.0362 -14.9657 27.7983 34.9048 9.4895 22.5081 10.3460 9.8109 -4.7942 -3934.7455 -1332.8873 -381.9635 -149.5186 28.0389 53.4092 -69.3661 -18.7456 -63.5459 -938.2621 -1001.0180 -344.5471 44.3009 -33.8842 15.6587 0 -765.4022198 6.873E-9 3.604E-5 8.1239963,3.411737,-11.5357333,-5.4772562,3.706683,-2.6431543 C01 [X(C14H12O3)] 0.9055016 0.8441934 0.3397589 @ 0.000031021 0.000048568 0.000057568 0.000083018 -0.000060903 0.000085985 0.000035382 -0.000015636 0.000031871 0.000015247 0.000035406 -0.000005649 0.000023975 -0.000071031 0.000008479 -0.000037338 0.000024212 -0.000005732 0.000063693 -0.000017275 0.000022237 -0.000037549 -0.000041913 -0.000082975 -0.000061239 0.000051088 -0.000007670 -0.000000653 0.000044591 0.000006696 -0.000008598 -0.000023262 0.000001899 0.000002579 -0.000043933 0.000000427 0.000015384 -0.000008926 0.000003867 0.000053499 0.000002968 0.000005002 0.000005410 0.000005850 0.000004840 0.000005829 0.000009142 0.000007158 -0.000162066 0.000063224 -0.000111055 -0.000039132 0.000007959 -0.000009704 0.000010380 -0.000002571 -0.000017101 0.000009071 -0.000009205 -0.000001565 -0.000008673 0.000016103 0.000013984 -0.000002188 -0.000022940 0.000006532 -0.000000057 0.000005327 0.000008623 0.000000483 0.000005392 -0.000002523 -0.000000480 -0.000007810 0.000002801 -0.000009240 -0.000005239 -0.000007862 0.000003026 0.000002648 0.000005451 -0.000003297 0.000001402 0.000003795 0.000012513 0.000006764 -0.000025378 216.1479999999999 AuxInfo=1/0/N:16,15,14,13,12,11,9,7,10,6,4,5,8,17,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:29O1OO1C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s5;s7;s4;s6;s6;s9s12;s11;s13s15;s2s3s10;s7;s7;s9;s10;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000277786 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,9,7,10,6,4,5,8,17,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:29O1OO1C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s5;s7;s4;s6;s6;s9s12;s11;s13s15;s2s3s10;s7;s7;s9;s10;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4086.inp" -scrdir="/scratch/" chk=000277786-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 000277786 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 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| 0.000163 0.000049 0.087192 0.031915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.012685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.2323901530 194 456 194 60 60 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 29 29 29 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 0 216.1479999999999 AuxInfo=1/0/N:16,15,14,13,12,11,9,7,10,6,4,5,8,17,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:29O1OO1C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s5;s7;s4;s6;s6;s9s12;s11;s13s15;s2s3s10;s7;s7;s9;s10;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.152325 0.000000 4.769493 2.321028 0.000000 3.650587 6.673050 6.017265 0.000000 2.409522 6.263326 5.475617 1.447599 0.000000 4.854589 8.081012 7.280164 1.452251 2.490987 0.000000 2.426762 3.748094 2.911373 3.254751 2.624165 4.605501 0.000000 1.266674 4.953530 4.324160 2.609500 1.505469 3.905915 1.534950 0.000000 2.903380 7.373137 6.381094 2.468892 1.405684 2.839561 3.709604 2.469433 0.000000 2.873338 2.406232 2.476475 4.472414 3.895057 5.901451 1.539463 2.551435 4.993242 0.000000 4.154819 6.062070 5.770245 1.436658 2.541398 2.475516 3.264570 3.093213 3.803064 4.146124 0.000000 5.097943 8.947934 7.947144 2.495147 2.851084 1.433559 5.275404 4.350227 2.441787 6.658227 3.788316 0.000000 6.105616 8.778989 8.099159 2.493771 3.803621 1.434588 5.585464 5.100188 4.273673 6.782650 2.832820 2.493905 0.000000 4.308763 8.649067 7.569268 2.867133 2.467050 2.459708 4.925334 3.803598 1.424713 6.288660 4.299155 1.396057 3.770410 0.000000 5.541746 6.974389 6.776151 2.468713 3.811811 2.842751 4.535928 4.488453 4.933749 5.324367 1.396905 4.275065 2.443583 5.128502 0.000000 6.394370 8.304384 7.883491 2.868303 4.314958 2.462421 5.562422 5.337521 5.130433 6.549786 2.455117 3.771121 1.395157 4.920380 1.429931 0.000000 4.204969 1.402935 1.251246 5.651806 5.142006 7.024481 2.535384 3.862710 6.183161 1.513190 5.250705 7.792035 7.825532 7.441944 6.285587 7.514474 0.000000 2.843254 4.008411 2.533684 3.885145 3.090367 5.078775 1.110785 2.126765 3.863758 2.162990 4.127605 5.544883 6.130829 5.052655 5.358179 6.249727 2.631046 0.000000 3.325399 4.069596 3.212485 2.870446 2.745192 4.153270 1.101131 2.201256 3.969717 2.206323 2.621434 5.029601 4.925229 4.966692 3.727492 4.759045 2.941433 1.760412 0.000000 2.621149 7.376313 6.346910 3.453874 2.154696 3.934511 3.896356 2.618144 1.094971 5.039030 4.686305 3.433431 5.368514 2.190615 5.907259 6.199071 6.182963 3.878949 4.413773 0.000000 3.338173 2.501173 3.272137 4.474198 4.166708 5.917615 2.210491 2.990235 5.405082 1.104290 3.844636 6.839396 6.638123 6.631613 4.887021 6.219667 2.145410 3.093102 2.523116 5.589149 0.000000 2.420821 2.809463 3.045835 4.946641 4.112614 6.363817 2.163963 2.624509 5.016655 1.109088 4.811895 6.960696 7.373651 6.400922 6.076258 7.260240 2.136203 2.603410 3.090796 4.850064 1.769269 0.000000 3.733581 5.075442 5.062869 2.195415 2.790891 3.471515 2.699514 2.769683 4.178335 3.251167 1.094576 4.678928 3.925980 4.958187 2.152912 3.440582 4.383861 3.714963 2.172658 4.880335 2.803369 3.946641 0.000000 6.173885 10.000079 8.949596 3.482239 3.947437 2.184262 6.336519 5.445658 3.441110 7.734743 4.656836 1.096518 2.710019 2.168835 4.899201 4.100394 8.838703 6.567798 6.030592 4.346922 7.898549 8.055762 5.623085 0.000000 7.017732 9.850964 9.082825 3.480423 4.672286 2.183617 6.593069 6.053237 4.896167 7.840311 3.929177 2.707934 1.096500 4.098868 3.443257 2.167267 8.867570 7.062642 5.944572 5.974448 7.726874 8.410069 5.022019 2.460489 0.000000 4.976247 9.514841 8.339948 3.961824 3.449854 3.455172 5.807251 4.651207 2.183859 7.156253 5.393463 2.167620 4.658138 1.094819 6.196730 5.894196 8.278079 5.810242 5.935246 2.516459 7.571934 7.172034 6.035895 2.507580 4.801470 0.000000 6.149650 6.837669 6.913206 3.458933 4.699975 3.937832 4.978582 5.139396 5.912445 5.505146 2.162064 5.369586 3.431023 6.198780 1.095392 2.188815 6.344835 5.860520 4.131063 6.836013 4.899311 6.322436 2.474148 5.975096 4.343246 7.273939 0.000000 7.464701 9.078365 8.729718 3.963338 5.410094 3.457263 6.554271 6.408420 6.198890 7.473496 3.441376 4.657626 2.166471 5.893761 2.191087 1.095143 8.366188 7.242501 5.691546 7.275284 7.072317 8.229085 4.334802 4.801213 2.504761 6.816563 2.515070 0.000000 5.997455 0.996023 2.392847 7.471566 7.067291 8.847751 4.480291 5.776228 8.141385 3.272116 6.867436 9.702237 9.521339 9.401376 7.726308 9.032708 1.968617 4.560979 4.742511 8.119439 3.464697 3.663178 5.919990 10.738823 10.577644 10.245888 7.557868 9.773484 0.000000 C14H12O3 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 0 216.1479999999999 AuxInfo=1/0/N:16,15,14,13,12,11,9,7,10,6,4,5,8,17,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.1,17.1/rA:29O1OO1C3C3C3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;;s1s5s7;s5;s7;s4;s6;s6;s9s12;s11;s13s15;s2s3s10;s7;s7;s9;s10;s10;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8041437 0.2496881 0.2059582 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= 8001 NPrTT= 41434 LenC2= 7133 LenP2D= 23755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.32D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -765.083599199852 -765.179213981898 -0.095614782046 -765.254839535310 -0.075625553412 -764.794504841523 0.460334693787 -765.367493344348 -0.572988502825 -765.400648968377 -0.033155624029 -765.402058791903 -0.001409823526 -765.402110681480 -0.000051889577 -765.402120748113 -0.000010066633 -765.402123372615 -0.000002624502 -765.402175293425 -0.000051920809 -765.402175251290 0.000000042134 -765.402175521086 -0.000000269796 -765.402175655808 -0.000000134722 -765.402175659152 -0.000000003344 -765.402175659472 -0.000000000320 -765.402175659512 -0.000000000040 -765.402175659536 -0.000000000025 -765.402175660 18 7.616805189511e+02 -3.949736041484e+03 1.340420956720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614092. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.93D-15 1.11D-09 XBig12= 5.14D+02 1.25D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.93D-15 1.11D-09 XBig12= 1.33D+02 3.05D+00. 87 vectors produced by pass 2 Test12= 8.93D-15 1.11D-09 XBig12= 5.72D-01 7.34D-02. 87 vectors produced by pass 3 Test12= 8.93D-15 1.11D-09 XBig12= 1.72D-04 1.57D-03. 67 vectors produced by pass 4 Test12= 8.93D-15 1.11D-09 XBig12= 6.39D-08 2.82D-05. 10 vectors produced by pass 5 Test12= 8.93D-15 1.11D-09 XBig12= 6.77D-12 3.58D-07. 3 vectors produced by pass 6 Test12= 8.93D-15 1.11D-09 XBig12= 1.35D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.478 2.878 190.053 19.397 -6.958 93.908 363.196 12.591 418.509 66.014 -17.001 187.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1699.300S 2018-03-26T03:47:12.000+02:00 -18.81535 -18.77252 -18.76305 -10.04399 -9.99882 -9.93741 -9.93238 -9.93033 -9.92410 -9.92387 -9.92301 -9.92174 -9.92111 -9.92094 -9.92069 -9.92026 -9.91635 -1.02140 -0.95799 -0.94124 -0.81067 -0.76146 -0.73922 -0.72087 -0.68674 -0.67332 -0.64528 -0.58821 -0.56976 -0.56711 -0.54172 -0.50073 -0.47739 -0.46734 -0.45672 -0.44733 -0.44192 -0.41945 -0.41236 -0.40684 -0.39135 -0.38861 -0.38266 -0.37740 -0.36661 -0.35825 -0.35578 -0.34623 -0.33532 -0.32882 -0.31409 -0.30874 -0.30557 -0.30280 -0.28119 -0.26779 -0.23955 -0.23746 -0.21566 -0.20655 -0.10254 -0.06863 -0.05622 -0.05381 -0.01337 0.03344 0.03517 0.07520 0.09863 0.10066 0.10556 0.11430 0.11568 0.12246 0.12660 0.13358 0.14036 0.14982 0.15464 0.16611 0.17109 0.18297 0.18978 0.19490 0.20627 0.20891 0.22181 0.22833 0.24070 0.24426 0.24463 0.25837 0.26687 0.27818 0.28599 0.29710 0.29913 0.30517 0.32461 0.33092 0.33584 0.33774 0.34391 0.34804 0.35236 0.36186 0.36567 0.37235 0.37524 0.38281 0.38672 0.39289 0.40194 0.40540 0.41952 0.42189 0.42589 0.43551 0.44180 0.45093 0.46935 0.48443 0.49323 0.49726 0.50924 0.53290 0.54352 0.56021 0.57014 0.58047 0.59708 0.60017 0.60523 0.62486 0.63421 0.64660 0.66027 0.68762 0.71191 0.72283 0.74386 0.75083 0.76676 0.78404 0.79547 0.81760 0.83538 0.85181 0.86091 0.87681 0.91645 0.92579 0.94984 0.95187 0.95724 0.97118 0.98646 0.99180 1.02459 1.03496 1.09634 1.10953 1.13046 1.14745 1.16076 1.17887 1.19399 1.22874 1.25667 1.26510 1.32114 1.40193 1.43135 1.47610 1.55882 1.67198 1.68155 22.26681 22.38730 22.46103 22.52964 22.55747 22.57554 22.58680 22.60707 22.65112 22.66250 22.68354 22.71521 22.75523 22.77911 41.44540 41.52078 41.54225 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 29 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.209129 -0.415444 -0.237244 0.195249 0.244742 0.390399 -0.537147 0.064011 -0.388795 -0.479315 -0.369438 -0.438367 -0.432174 -0.238271 -0.263042 -0.242793 0.186386 0.279218 0.269912 0.267994 0.250966 0.295792 0.241362 0.243631 0.240966 0.236652 0.232272 0.233550 0.378056 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 15 16 17 O O O C C C C C C C C C C C C C C -0.209129 -0.037388 -0.237244 0.195249 0.244742 0.390399 0.011983 0.064011 -0.120800 0.067443 -0.128077 -0.194736 -0.191207 -0.001619 -0.030770 -0.009243 0.186386 0.00000 8.63061311e-01 9.20108515e-01 2.37883725e-01 2.03478304e+02 2.87782633e+00 1.90052889e+02 1.93973624e+01 -6.95797926e+00 9.39084015e+01 -10.8515 -6.2266 -3.8472 0.0007 0.0008 0.0009 14.7295 31.8343 42.3933 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 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|A|A|A 14.4139 31.8109 42.3691 79.0791 86.8284 135.6470 172.1581 186.9790 210.0669 237.9348 306.6689 334.1306 392.1748 421.1861 456.5968 469.0388 498.9268 509.7823 523.4903 554.1377 572.0249 602.7960 646.4389 649.4663 666.4673 738.0024 751.4902 781.4467 786.8464 791.1925 819.5132 833.0175 881.7763 898.2106 932.5731 959.3725 969.3880 990.2396 997.1524 1003.3837 1024.7378 1038.0874 1064.3915 1082.6112 1104.5315 1150.1641 1159.9131 1177.8180 1189.1489 1230.5035 1237.7131 1243.3384 1254.4467 1280.9342 1327.9275 1367.9170 1370.4272 1402.2492 1410.9469 1438.8089 1440.7011 1451.0449 1459.2081 1515.8567 1565.8704 1587.6031 1594.3512 1629.5983 1664.2950 2980.2104 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