Gaussian 09 GINC-KIMIK2031 CBGUSER 000295004 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 304.6108095999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,12,13,10,9,15,11,8,16,14,1,2,3,4,7,6,5/E:(2,3)(4,5)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:31ClFFFO1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;;s8s9;s1s8;s9;s11s12;s2s3s4s9;s7;s5s6s7;s15;s15;s17;s18;s19s20;s10;s12;s6;s13;s7;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27779.inp" -scrdir="/scratch/" chk=000295004.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 000295004 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 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 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 3 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R31 R32 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 15 15 17 17 18 18 19 19 20 20 21 11 14 14 14 16 8 16 24 15 16 26 10 11 10 12 14 22 13 13 23 25 17 18 19 27 20 28 21 29 21 30 31 1.7227 1.3438 1.3434 1.3434 1.2152 1.4221 1.4298 1.0235 1.4369 1.4132 1.0214 1.4093 1.4157 1.3974 1.4003 1.5097 1.1029 1.3945 1.3965 1.0911 1.093 1.4109 1.4035 1.3953 1.0864 1.3964 1.0952 1.3988 1.0901 1.3982 1.0908 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 8 8 16 15 15 16 6 6 10 10 10 12 8 8 9 1 1 8 9 9 13 11 11 12 2 2 2 3 3 4 7 7 17 5 5 6 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 24 24 16 26 26 10 11 11 12 14 14 9 22 22 8 13 13 13 23 23 12 25 25 3 4 9 4 9 9 17 18 18 6 7 7 19 27 27 20 28 28 21 29 29 21 30 30 20 31 31 124.4437 116.5528 119.0035 124.6028 115.5095 119.8876 122.7146 119.1891 118.0963 121.2222 118.0221 120.7556 120.0759 119.5835 120.3406 120.6946 117.888 121.4174 119.2385 121.5101 119.2514 119.9495 119.9354 120.1151 103.4941 103.4876 116.0854 104.1145 114.0979 114.1071 116.4864 122.8503 120.6634 123.0246 124.4175 112.5579 119.1464 121.1583 119.6953 119.0967 120.9107 119.9926 120.5965 119.5018 119.9017 120.7801 119.2804 119.9395 119.717 120.1279 120.1551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 24 24 8 8 24 24 16 16 26 26 15 15 26 26 6 6 11 11 6 6 10 10 12 12 14 14 10 10 14 14 10 10 10 12 12 12 1 1 8 8 9 9 23 23 7 7 18 18 7 7 17 17 15 15 27 27 15 15 28 28 17 17 29 29 18 18 30 30 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 8 16 16 16 16 15 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 11 10 11 5 7 5 7 17 18 17 18 5 6 5 6 9 22 9 22 1 13 1 13 8 22 8 22 13 23 13 23 2 3 4 2 3 4 12 25 12 25 11 25 11 25 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 31 0.0109 -179.9865 -179.9933 0.0092 0.0055 179.9998 -179.9902 0.0042 179.9877 -0.0125 -0.0098 179.99 -0.0024 -179.9966 179.995 0.0008 -179.9981 -0.0049 -0.0006 179.9926 -0.0002 179.9921 -179.9978 -0.0055 0.0083 -179.9849 179.9949 0.0017 -0.0098 179.9875 -179.996 0.0012 179.8647 -59.8974 59.6281 -0.1486 120.0893 -120.3852 179.9965 0.0003 0.004 -179.9922 0.0036 179.9999 -179.9937 0.0025 179.9991 -0.0012 -0.0007 179.9989 -179.9998 0.0018 0.0 -179.9984 0.0005 180.0 -179.9992 0.0003 0.0009 -179.9999 179.9994 -0.0014 0.0004 179.9996 -179.9991 0.0001 -0.0012 179.9997 179.9996 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9173 LenP2D= 29174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.71D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00637 0.01204 0.01298 0.01347 0.01366 0.01400 0.01434 0.01518 0.01532 0.01760 0.01769 0.01947 0.02002 0.02019 0.02047 0.02051 0.02087 0.02094 0.02109 0.02110 0.02112 0.02119 0.02122 0.02125 0.02131 0.02149 0.10368 0.10503 0.14076 0.15843 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16008 0.16014 0.17418 0.21887 0.22001 0.22447 0.22646 0.23097 0.23356 0.23583 0.24551 0.24990 0.25000 0.25000 0.25012 0.25040 0.26867 0.30580 0.33294 0.33866 0.34440 0.34663 0.34712 0.34797 0.35069 0.35176 0.36425 0.36891 0.37468 0.40504 0.40831 0.41090 0.41366 0.41651 0.42678 0.43585 0.43826 0.44134 0.44541 0.44830 0.45501 0.45864 0.45985 0.46254 0.47304 0.48166 0.53893 0.56447 0.57524 0.59806 0.92986 RFO step: Lambda=-4.59351513D-07. 1 2 3 0.00213952 0.00000348 0.00000000 0.00000099 0.00000043 0.00000043 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 R31 R32 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 A50 A51 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 3.46658 2.67192 2.68468 2.68453 2.38801 2.65969 2.67410 1.93681 2.69672 2.64233 1.93240 2.68412 2.69476 2.66696 2.66769 2.84202 2.06422 2.64700 2.66646 2.06428 2.06533 2.68627 2.68327 2.66269 2.07569 2.66788 2.06146 2.67248 2.07009 2.67073 2.07051 2.06901 2.21671 1.99232 2.07415 2.22920 1.99665 2.05734 2.16496 2.07329 2.04493 2.12768 2.05550 2.10000 2.09322 2.06331 2.12666 2.07217 2.06562 2.14540 2.07307 2.10909 2.10103 2.08207 2.09346 2.10766 1.85506 1.85519 1.97115 1.84117 1.96565 1.96569 2.03807 2.15537 2.08975 2.15535 2.17672 1.95112 2.10022 2.09407 2.08890 2.07967 2.08832 2.11520 2.09872 2.08545 2.09901 2.11822 2.07316 2.09181 2.07979 2.10042 2.10297 -0.00017 3.14142 -3.14154 0.00005 -0.00067 -3.14070 3.14069 0.00066 3.14152 -0.00009 -0.00024 3.14134 0.00057 3.14058 -3.14085 -0.00084 3.14156 0.00007 -0.00003 -3.14152 0.00000 -3.14154 3.14159 0.00005 0.00001 3.14150 3.14121 -0.00049 -0.00001 -3.14153 -3.14120 0.00047 3.13848 -1.04304 1.03662 -0.00350 2.09817 -2.10536 3.14159 0.00000 -0.00006 3.14154 0.00004 -3.14156 3.14155 -0.00004 3.14158 -0.00002 0.00000 -3.14159 -3.14157 0.00004 0.00000 -3.14157 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14157 -0.00002 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00019 -0.00013 0.00004 0.00003 -0.00002 0.00004 0.00010 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0.00008 0.00003 0.00005 0.00034 -0.00020 -0.00014 0.00001 -0.00003 0.00002 0.00018 -0.00006 -0.00012 0.00017 -0.00001 -0.00016 -0.00004 0.00000 0.00004 -0.00009 -0.00006 0.00015 -0.00008 0.00003 0.00005 -0.00007 0.00005 0.00003 0.00014 0.00015 -0.00032 0.00019 -0.00006 -0.00005 0.00003 -0.00010 0.00007 0.00007 -0.00003 -0.00004 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00003 0.00017 0.00011 -0.00018 -0.00025 0.00201 -0.00255 0.00238 -0.00218 -0.00020 -0.00027 0.00022 0.00016 -0.00207 0.00255 -0.00251 0.00211 -0.00005 -0.00001 0.00001 0.00005 0.00004 0.00006 -0.00002 0.00001 -0.00001 -0.00006 -0.00005 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00029 -0.00038 -0.00021 -0.00033 -0.00042 -0.00025 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00009 -0.00007 -0.00002 0.00000 0.00008 0.00004 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 3.46725 2.67163 2.68470 2.68453 2.38800 2.65968 2.67425 1.93679 2.69666 2.64234 1.93238 2.68412 2.69482 2.66697 2.66766 2.84225 2.06419 2.64708 2.66644 2.06436 2.06533 2.68628 2.68331 2.66275 2.07577 2.66794 2.06146 2.67258 2.07012 2.67082 2.07054 2.06905 2.21706 1.99212 2.07401 2.22921 1.99662 2.05735 2.16514 2.07323 2.04481 2.12785 2.05549 2.09984 2.09318 2.06331 2.12670 2.07208 2.06556 2.14555 2.07298 2.10912 2.10108 2.08200 2.09350 2.10769 1.85520 1.85534 1.97082 1.84136 1.96560 1.96565 2.03810 2.15527 2.08981 2.15542 2.17668 1.95108 2.10019 2.09409 2.08890 2.07964 2.08831 2.11523 2.09871 2.08543 2.09904 2.11820 2.07318 2.09180 2.07981 2.10044 2.10294 0.00000 3.14153 3.14146 -0.00020 0.00133 3.13993 -3.14012 -0.00152 3.14132 -0.00036 -0.00001 3.14150 -0.00149 -3.14005 3.13983 0.00127 3.14151 0.00006 -0.00002 -3.14147 0.00004 -3.14148 3.14157 0.00006 0.00000 3.14144 3.14116 -0.00058 -0.00002 -3.14153 -3.14116 0.00051 3.13819 -1.04342 1.03641 -0.00383 2.09774 -2.10561 -3.14159 0.00001 -0.00008 3.14153 0.00005 -3.14155 3.14156 -0.00004 3.14149 -0.00008 -0.00002 3.14159 -3.14149 0.00008 0.00001 3.14159 0.00002 -3.14158 3.14159 -0.00001 0.00000 3.14158 -3.14157 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000039 0.009389 0.002139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.247729e-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 R31 R32 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 12 13 15 15 17 17 18 18 19 19 20 20 21 11 14 14 14 16 8 16 24 15 16 26 10 11 10 12 14 22 13 13 23 25 17 18 19 27 20 28 21 29 21 30 31 1.8344 1.4139 1.4207 1.4206 1.2637 1.4074 1.4151 1.0249 1.427 1.3983 1.0226 1.4204 1.426 1.4113 1.4117 1.5039 1.0923 1.4007 1.411 1.0924 1.0929 1.4215 1.4199 1.409 1.0984 1.4118 1.0909 1.4142 1.0954 1.4133 1.0957 1.0949 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 8 8 16 15 15 16 6 6 10 10 10 12 8 8 9 1 1 8 9 9 13 11 11 12 2 2 2 3 3 4 7 7 17 5 5 6 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 24 24 16 26 26 10 11 11 12 14 14 9 22 22 8 13 13 13 23 23 12 25 25 3 4 9 4 9 9 17 18 18 6 7 7 19 27 27 20 28 28 21 29 29 21 30 30 20 31 31 127.0083 114.1516 118.84 127.7237 114.3996 117.8767 124.0429 118.791 117.1661 121.9073 117.7717 120.321 119.9327 118.2189 121.8484 118.7263 118.3514 122.9223 118.7779 120.8422 120.3799 119.2937 119.9462 120.7601 106.2869 106.2943 112.9384 105.4914 112.6236 112.6259 116.7727 123.4937 119.7336 123.4922 124.7168 111.791 120.3335 119.9815 119.6849 119.1564 119.6518 121.1918 120.2481 119.4874 120.2646 121.3651 118.7832 119.8517 119.1633 120.3452 120.4915 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 16 24 24 8 8 24 24 16 16 26 26 15 15 26 26 6 6 11 11 6 6 10 10 12 12 14 14 10 10 14 14 10 10 10 12 12 12 1 1 8 8 9 9 23 23 7 7 18 18 7 7 17 17 15 15 27 27 15 15 28 28 17 17 29 29 18 18 30 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 8 16 16 16 16 15 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 11 10 11 5 7 5 7 17 18 17 18 5 6 5 6 9 22 9 22 1 13 1 13 8 22 8 22 13 23 13 23 2 3 4 2 3 4 12 25 12 25 11 25 11 25 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 -0.0097 179.9903 180.003 0.003 -0.0385 180.0509 -180.0518 0.0377 179.9958 -0.0053 -0.0135 179.9854 0.0328 -180.0579 180.0424 -0.0483 179.9984 0.0041 -0.0017 -179.9959 -0.0001 -179.997 180.0 0.0031 0.0006 179.9947 179.9781 -0.0279 -0.0008 -179.9964 -179.9777 0.0268 179.8217 -59.7617 59.3938 -0.2005 120.2161 -120.6284 -180.0002 0.0 -0.0033 179.9969 0.0021 -179.9981 179.9977 -0.0025 179.999 -0.001 0.0001 180.0001 -179.9987 0.0024 0.0001 180.0012 -0.0005 -180.0001 179.9996 0.0 -0.0001 180.0001 -180.0012 -0.001 0.0006 180.0004 -179.9998 0.0 -0.0003 179.9999 -180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 304.6108095999998 AuxInfo=1/0/N:21,19,20,17,18,12,13,10,9,15,11,8,16,14,1,2,3,4,7,6,5/E:(2,3)(4,5)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:31ClFFFO1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;;s8s9;s1s8;s9;s11s12;s2s3s4s9;s7;s5s6s7;s15;s15;s17;s18;s19s20;s10;s12;s6;s13;s7;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.716665 0.000000 6.666634 2.110211 0.000000 6.666909 2.110111 2.118897 0.000000 5.273400 6.032109 4.656625 4.652760 0.000000 2.998250 6.141274 5.311583 5.309471 2.326938 0.000000 4.989327 8.008404 6.788393 6.785109 2.327016 2.364623 0.000000 2.731645 4.853559 4.309723 4.308466 2.900425 1.422062 3.721117 0.000000 4.498859 2.422622 2.395875 2.395993 4.096377 3.751255 5.775963 2.431675 0.000000 4.022200 3.682105 2.979626 2.977722 2.762130 2.484908 4.385398 1.409327 1.397448 0.000000 1.722680 5.038493 4.980315 4.980518 4.306207 2.447516 4.799609 1.415749 2.776692 2.422788 0.000000 3.982787 2.816670 3.482582 3.484576 5.186448 4.251033 6.517779 2.829663 1.400281 2.437687 2.416463 0.000000 2.675721 4.212891 4.657256 4.658801 5.264485 3.735801 6.099666 2.450947 2.412755 2.806885 1.394482 1.396519 0.000000 6.008526 1.343776 1.343415 1.343408 4.694104 4.977535 6.718160 3.798332 1.509720 2.492889 4.286184 2.530253 3.804998 0.000000 6.424750 8.933316 7.528201 7.524376 2.921554 3.739044 1.436857 5.019908 6.855108 5.461301 6.186552 7.742177 7.446775 7.602599 0.000000 4.413728 6.595930 5.415607 5.412399 1.215185 1.429752 1.413175 2.523170 4.388748 2.992410 3.790223 5.219546 4.971233 5.305443 2.523457 0.000000 7.120966 10.289494 8.910195 8.906551 4.312758 4.767908 2.421422 6.141872 8.143650 6.746333 7.171773 8.936297 8.500454 8.967768 1.410860 3.756887 0.000000 7.322482 8.714288 7.153398 7.148998 2.798933 4.410191 2.494444 5.470862 6.892702 5.557886 6.786402 7.968828 7.915949 7.371166 1.403513 3.000748 2.445427 0.000000 8.510887 11.303848 9.813830 9.809871 5.271753 6.070374 3.705798 7.405456 9.270633 7.878741 8.500937 10.155863 9.804568 9.964993 2.419682 4.936756 1.395280 2.806226 0.000000 8.678650 9.908248 8.270404 8.265828 4.139842 5.796655 3.752656 6.865484 8.206294 6.900147 8.182281 9.325809 9.308340 8.573294 2.413675 4.394745 2.802091 1.396385 2.418784 0.000000 9.210326 11.139504 9.537126 9.532767 5.209461 6.508566 4.229868 7.722987 9.305196 7.952027 8.951439 10.336095 10.170897 9.797177 2.794527 5.200043 2.426955 2.429639 1.398767 1.398201 0.000000 4.906623 4.020881 2.848694 2.845057 2.018848 2.732713 4.067321 2.176549 2.174022 1.102910 3.426791 3.435729 3.909776 2.690947 4.912902 2.667489 6.277488 4.772150 7.287234 6.053962 7.199386 0.000000 4.827295 2.501368 3.743433 3.746649 6.194131 5.341848 7.603984 3.920698 2.179069 3.432105 3.400255 1.091100 2.151719 2.767049 8.812587 6.292968 10.020644 8.989461 11.229391 10.330434 11.375553 4.343666 0.000000 2.487454 6.942899 6.235564 6.233846 3.219107 1.023508 2.501937 2.090718 4.522012 3.375183 2.589941 4.775925 3.981138 5.851070 3.937843 2.123868 4.707683 4.872284 6.081461 6.208345 6.726395 3.742152 5.845395 0.000000 2.805335 4.867993 5.566054 5.568275 6.306545 4.605551 6.957504 3.437542 3.407098 3.899853 2.158790 2.162538 1.092988 4.689966 8.344404 5.922151 9.319110 8.901817 10.656294 10.297799 11.103375 5.002753 2.478079 4.668777 0.000000 4.592026 8.539384 7.456559 7.453710 3.220449 2.508580 1.021382 3.930140 6.204987 4.859582 4.761326 6.756896 6.133046 7.299509 2.090894 2.116311 2.529038 3.372400 3.920773 4.504503 4.728910 4.743452 7.846941 2.212165 6.874305 0.000000 6.748730 10.645174 9.384697 9.381459 4.846212 4.780877 2.637966 6.200343 8.386798 7.005901 7.057725 9.029793 8.432382 9.355869 2.181034 4.051124 1.086402 3.434522 2.151495 3.888446 3.407507 6.696460 10.120890 4.487989 9.156636 2.299603 0.000000 7.118804 7.749281 6.154049 6.149403 2.085897 4.123910 2.758519 4.956299 6.071232 4.802135 6.340974 7.239350 7.347967 6.412330 2.179097 2.707259 3.442233 1.095173 3.901371 2.162923 3.419611 3.906039 8.217016 4.788559 8.382242 3.761028 4.347964 0.000000 9.166510 12.336067 10.867588 10.863750 6.308676 6.919154 4.572682 8.293722 10.253868 8.857352 9.312500 11.082101 10.649297 11.001407 3.408359 5.882239 2.152451 3.896293 1.090069 3.406940 2.159865 8.315346 12.164175 6.811673 11.452890 4.603130 2.470281 4.991431 0.000000 9.442362 9.972002 8.269363 8.264534 4.563248 6.487482 4.640368 7.420035 8.485490 7.258657 8.789159 9.695517 9.823864 8.664310 3.401115 5.058790 3.892906 2.151677 3.407984 1.090815 2.160378 6.311507 10.650701 7.012514 10.852744 5.472680 4.979255 2.477351 4.308667 0.000000 10.295867 12.063175 10.416210 10.411742 6.212209 7.591199 5.317330 8.790087 10.305453 8.969213 10.031709 11.370729 11.240075 10.725942 3.882116 6.269272 3.411013 3.413357 2.160223 2.160004 1.087591 8.174200 12.399428 7.812902 12.181247 5.795751 4.302306 4.313915 2.488081 2.488959 0.000000 0.4148476 0.1310730 0.1013061 -14.06326 -14.05737 -10.14656 -10.05863 -9.99005 -9.98581 -9.96324 -9.94726 -9.93768 -9.93261 -9.92922 -9.91465 -9.91164 -9.90697 -9.90361 -9.90122 -9.22221 -7.04727 -7.03395 -7.03386 -1.23677 -1.12974 -1.12702 -1.01406 -0.90096 -0.87890 -0.84546 -0.80531 -0.78336 -0.72241 -0.71540 -0.68843 -0.68219 -0.63729 -0.61663 -0.58936 -0.57907 -0.56734 -0.54895 -0.54003 -0.52853 -0.52765 -0.51686 -0.49411 -0.47057 -0.46568 -0.44504 -0.44055 -0.42869 -0.41675 -0.40541 -0.40015 -0.39732 -0.39534 -0.39323 -0.39049 -0.38573 -0.37661 -0.35894 -0.35791 -0.35405 -0.34956 -0.33680 -0.33588 -0.32447 -0.32426 -0.31189 -0.30646 -0.30547 -0.28491 -0.24947 -0.24150 -0.23505 -0.22562 -0.20154 -0.07490 -0.06575 -0.04185 -0.03646 -0.00722 0.00395 0.01603 0.06554 0.06694 0.07729 0.08562 0.09780 0.10443 0.11237 0.12869 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 0.74381 1.22404 0.97449 1.00953 1.08737 0.92969 1.80118 1.78522 1.80259 0.22690 0.22809 0.22748 0.90901 0.70757 0.92002 0.89349 0.56528 0.96031 1.13094 0.86128 1.02793 0.89211 1.12496 1.41078 1.41425 0.29272 0.48963 0.49783 1.13095 0.86129 1.02759 0.89898 1.39255 1.31790 1.23729 0.48129 0.42258 0.36767 1.13095 0.86129 1.02758 0.89900 1.39210 1.31768 1.23797 0.48090 0.42243 0.36822 1.13240 0.85928 0.96717 0.84264 1.29917 1.06595 1.06575 0.42507 0.20424 0.39320 1.15909 0.83120 0.81497 0.76016 0.94891 0.98129 1.19430 0.16856 0.16600 0.50194 1.15911 0.83117 0.81701 0.75959 0.95483 0.97303 1.19349 0.15074 0.17858 0.50068 1.17434 0.81400 0.76403 0.25369 0.81869 0.94470 0.82358 -0.09971 -0.31660 0.18587 1.17425 0.81398 0.75257 0.41218 0.93687 0.87864 0.82852 -0.20839 -0.11801 0.23586 1.17429 0.81393 0.74766 0.59818 0.93963 0.93888 0.76617 0.01371 0.19128 0.21506 1.17430 0.81389 0.74098 0.70044 0.95026 0.79336 0.87231 0.19680 -0.05547 0.26855 1.17433 0.81405 0.75001 0.56557 0.95685 0.91094 0.76821 0.18999 0.05920 0.23198 1.17435 0.81405 0.75372 0.50087 0.90907 0.94822 0.77455 -0.01977 0.10541 0.22251 1.17463 0.81374 0.82309 0.25817 0.73860 0.91991 0.72161 0.11046 0.11904 0.08179 1.17440 0.81407 0.76815 0.29352 0.83684 0.92420 0.81217 -0.10978 -0.19389 0.19956 1.17442 0.81434 0.79121 0.11912 0.85456 0.86469 0.79572 0.10713 0.04238 0.13944 1.17430 0.81411 0.74759 0.53372 0.91497 0.93049 0.80122 0.08391 0.19640 0.26578 1.17431 0.81408 0.75153 0.54091 0.96983 0.90413 0.77026 0.09326 0.06884 0.23365 1.17439 0.81414 0.75744 0.50111 0.93476 0.92865 0.75623 0.09003 0.00214 0.23809 1.17439 0.81408 0.75610 0.52816 0.92194 0.94835 0.74782 -0.05309 0.14955 0.24228 1.17437 0.81416 0.75427 0.51472 0.93876 0.91905 0.76949 0.11769 0.00907 0.24572 0.49400 0.16882 0.51238 0.21751 0.49081 0.21167 0.51172 0.22898 0.49779 0.20649 0.52041 0.25324 0.50394 0.18681 0.51866 0.25132 0.51788 0.24935 0.51909 0.24703 2.6787 5.5816 -0.0026 6.1911 -115.2688 -121.1664 -133.3048 -6.9071 0.0055 -0.0059 7.9779 2.0802 -10.0581 -6.9071 0.0055 -0.0059 82.4525 -70.9476 0.0144 56.0264 33.1349 -0.0643 -9.9943 -29.1235 -0.0087 -0.0261 -8684.4379 -2646.2649 -200.5088 -100.7243 0.2449 130.9836 0.5951 -0.0417 0.6696 -1921.0675 -1763.7033 -508.8882 0.0749 0.0556 73.9627 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 0 0 304.6108095999998 AuxInfo=1/0/N:21,19,20,17,18,12,13,10,9,15,11,8,16,14,1,2,3,4,7,6,5/E:(2,3)(4,5)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:31ClFFFO1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;;s8s9;s1s8;s9;s11s12;s2s3s4s9;s7;s5s6s7;s15;s15;s17;s18;s19s20;s10;s12;s6;s13;s7;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.806194 0.000000 6.780616 2.268074 0.000000 6.781064 2.268120 2.261526 0.000000 5.344753 6.234118 4.776608 4.769683 0.000000 3.009018 6.181029 5.327417 5.324233 2.360691 0.000000 4.861204 8.118760 6.868187 6.862811 2.358952 2.329506 0.000000 2.813043 4.884255 4.327798 4.325865 2.960417 1.407447 3.688241 0.000000 4.610409 2.432799 2.433912 2.433878 4.227817 3.767134 5.819682 2.451472 0.000000 4.121827 3.723564 2.993839 2.990806 2.870482 2.497322 4.423017 1.420375 1.411297 0.000000 1.834438 5.018523 4.993165 4.993513 4.372999 2.438777 4.743432 1.426006 2.776036 2.429093 0.000000 4.107186 2.768938 3.528140 3.530915 5.319523 4.272088 6.536949 2.866362 1.411679 2.467923 2.426350 0.000000 2.787053 4.179961 4.699974 4.702229 5.372053 3.743473 6.072078 2.483301 2.429346 2.837171 1.400733 1.411029 0.000000 6.114180 1.413919 1.420673 1.420594 4.834657 4.993625 6.794234 3.810346 1.503934 2.496302 4.279749 2.529485 3.814424 0.000000 6.271379 9.155347 7.713980 7.707285 2.992450 3.713275 1.427044 5.017025 6.971579 5.560324 6.146649 7.817493 7.450294 7.778722 0.000000 4.389488 6.728277 5.501875 5.496796 1.263679 1.415074 1.398262 2.526065 4.462364 3.054729 3.787096 5.283548 5.001614 5.396733 2.536406 0.000000 6.867369 10.478804 9.084497 9.078090 4.390416 4.721883 2.425840 6.104882 8.226271 6.820617 7.075723 8.960798 8.439773 9.121685 1.421514 3.766233 0.000000 7.286217 9.098162 7.472132 7.464126 2.911708 4.451390 2.507795 5.563133 7.137411 5.763576 6.854202 8.177783 8.046425 7.686894 1.419924 3.067150 2.457448 0.000000 8.276406 11.597508 10.084714 10.077499 5.388548 6.056197 3.729205 7.413395 9.426759 8.015468 8.444666 10.245851 9.793692 10.211652 2.455447 4.980628 1.409037 2.837411 0.000000 8.622648 10.375887 8.670593 8.662012 4.274464 5.845691 3.775348 6.974886 8.499057 7.142260 8.259514 9.572739 9.458184 8.962001 2.441842 4.473984 2.812761 1.411781 2.438306 0.000000 9.071947 11.559789 9.908724 9.900550 5.350781 6.538945 4.264459 7.798270 9.556527 8.164020 8.976966 10.529090 10.259185 10.149269 2.839359 5.275653 2.448062 2.463237 1.414218 1.413290 0.000000 4.975459 4.107149 2.876482 2.870599 2.131543 2.732391 4.132681 2.162852 2.193605 1.092340 3.416986 3.463359 3.929448 2.718462 5.060862 2.740365 6.413335 5.026274 7.493950 6.353986 7.477577 0.000000 4.964948 2.405001 3.784922 3.789288 6.326982 5.364391 7.625488 3.958714 2.183412 3.456571 3.420407 1.092372 2.177916 2.754631 8.894596 6.358558 10.050233 9.211330 11.328833 10.596679 11.585148 4.367319 0.000000 2.408935 6.936191 6.230417 6.227975 3.256423 1.024916 2.461334 2.052262 4.503535 3.366859 2.533184 4.749493 3.932679 5.837945 3.882447 2.109992 4.619371 4.881045 6.015730 6.213941 6.706521 3.734569 5.821510 0.000000 2.895405 4.829352 5.617831 5.621044 6.403990 4.603151 6.902314 3.464462 3.428924 3.929921 2.164472 2.182414 1.092924 4.707695 8.309926 5.935137 9.206443 8.999861 10.587440 10.408746 11.141379 5.022116 2.522448 4.604382 0.000000 4.365371 8.560404 7.473248 7.468828 3.242449 2.436449 1.022584 3.839744 6.176020 4.838236 4.631924 6.693985 6.020758 7.303455 2.070694 2.082766 2.512617 3.377549 3.919267 4.512485 4.742645 4.756664 7.784531 2.124559 6.728403 0.000000 6.394452 10.725014 9.474484 9.469003 4.898815 4.689741 2.633070 6.096942 8.381800 7.008560 6.879678 8.957559 8.275071 9.418251 2.188089 4.029202 1.098408 3.453312 2.173665 3.911163 3.440795 6.765714 10.048946 4.350275 8.939720 2.267574 0.000000 7.164820 8.191324 6.514019 6.505617 2.197489 4.189296 2.757763 5.091746 6.369580 5.050644 6.466120 7.510866 7.545515 6.777579 2.176886 2.779872 3.444285 1.090879 3.928269 2.185950 3.454885 4.197894 8.503162 4.824816 8.555620 3.757710 4.352472 0.000000 8.866642 12.597039 11.120063 11.113079 6.422183 6.885841 4.594290 8.273018 10.378742 8.969690 9.213774 11.129880 10.588869 11.222905 3.444240 5.916579 2.169083 3.932823 1.095443 3.435503 2.182103 8.505097 12.219271 6.721394 11.324818 4.596836 2.492214 5.023661 0.000000 9.441668 10.534212 8.745624 8.736403 4.701933 6.558889 4.665131 7.568628 8.842265 7.546806 8.915345 10.010991 10.036502 9.130047 3.429886 5.149883 3.908411 2.164070 3.433096 1.095664 2.177019 6.654207 10.992493 7.040426 11.031562 5.485219 5.006817 2.504458 4.344899 0.000000 10.158085 12.533960 10.833399 10.824878 6.364634 7.631003 5.359192 8.880010 10.586936 9.204189 10.069478 11.590150 11.345920 11.120485 3.934226 6.354852 3.441177 3.453646 2.182492 2.183218 1.094873 8.478282 12.639045 7.798722 12.233949 5.816196 4.345393 4.359152 2.519452 2.514224 0.000000 0.4234011 0.1252672 0.0984980 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= 223 224 224 225 225 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9114 LenP2D= 28923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.30D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 225 225 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1482.12511402261 -1482.02593844594 0.099175576675 -1482.41150326056 -0.385564814623 -1482.43081524179 -0.019311981227 -1482.52034748857 -0.089532246781 -1482.53718560982 -0.016838121251 -1482.53856090324 -0.001375293425 -1482.53870712529 -0.000146222040 -1482.53871768795 -0.000010562664 -1482.53863592129 0.000081766657 -1482.53863518885 0.000000732444 -1482.53863640137 -0.000001212522 -1482.53863643419 -0.000000032820 -1482.53863648118 -0.000000046990 -1482.53863648302 -0.000000001845 -1482.53863648315 -0.000000000124 -1482.53863648317 -0.000000000025 -1482.53863648 17 1.477734629745e+03 -6.891599362790e+03 2.230863127367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05389403e+00 2.19595251e+00 -1.01360293e-03 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 17 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.019126977 0.044842534 -0.000023686 -0.070692845 0.014308495 0.000137266 0.031036688 -0.026042346 -0.062327555 0.031325946 -0.026063095 0.062159708 -0.011595138 -0.063369611 0.000025383 0.000593683 -0.005856307 0.000006690 -0.004607979 -0.008368180 0.000005896 0.017278214 0.001968312 -0.000003621 -0.007444317 -0.004597881 0.000020946 0.007138182 -0.015370725 0.000003925 -0.012817461 -0.030684281 0.000012669 -0.012114517 -0.002518769 -0.000002412 -0.005908341 0.003869895 -0.000005344 0.010111723 0.037056752 0.000006282 -0.015106631 0.016844023 -0.000007439 0.013430179 0.070837215 -0.000036081 -0.001376077 -0.000947141 0.000001498 -0.011426081 -0.012422946 0.000007552 0.009548630 0.006709641 -0.000004659 0.002082224 -0.007799015 0.000005353 0.009774039 -0.006677800 0.000001198 -0.003851561 0.007981174 0.000008285 -0.001272144 -0.002345304 0.000010339 -0.001954020 -0.000037380 0.000000366 0.000471321 0.000816570 0.000001129 -0.001293044 0.000042719 0.000000654 -0.001395780 0.007339260 -0.000003458 0.003178978 0.003828080 -0.000001664 0.003276046 0.002050963 -0.000001378 -0.000244707 -0.003099886 0.000001430 0.004727811 -0.002294964 0.000000730 0.070837215 0.018814391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1482.56689777003 -1482.56691254226 -0.000014772230 -1482.56691167271 0.000000869550 -1482.56691277439 -0.000001101676 -1482.56691279631 -0.000000021929 -1482.56691280139 -0.000000005078 -1482.56691280227 -0.000000000883 -1482.56691280227 0.000000000005 -1482.56691280228 -0.000000000010 -1482.56691280 9 1.476531217707e+03 -6.842244031299e+03 2.206893082440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.740705 -24.307396 -24.299571 -24.299530 -18.759343 -14.069550 -14.064004 -10.153530 -10.060577 -9.998300 -9.997638 -9.968230 -9.957633 -9.947647 -9.941894 -9.938166 -9.920436 -9.917572 -9.912964 -9.910255 -9.907580 -9.219641 -7.045076 -7.031916 -7.031424 -1.187256 -1.113224 -1.106015 -0.991786 -0.903218 -0.883326 -0.831328 -0.800646 -0.780298 -0.728680 -0.720257 -0.687189 -0.683987 -0.642832 -0.623160 -0.590712 -0.578030 -0.567840 -0.548914 -0.536587 -0.523506 -0.513350 -0.511658 -0.495205 -0.469439 -0.460597 -0.445018 -0.443312 -0.428023 -0.419491 -0.405487 -0.396592 -0.390478 -0.388773 -0.387096 -0.386000 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-0.09237 -1.95815 0.49484 0.97635 -1.41642 -1.18576 1.45225 0.99694 0.74682 2.05832 0.04524 0.43556 -1.04122 -2.15777 -0.24662 -1.29752 -0.07200 -0.00012 0.00993 -0.01821 0.00000 0.00716 -0.00131 -0.01546 -0.02939 -0.04990 0.00455 0.00133 -0.01792 0.15298 -0.01910 -0.00012 0.00674 -0.00001 -0.01410 0.00410 0.01149 -0.04981 -0.03136 -0.02534 0.00578 0.00000 0.00128 0.00097 -0.00288 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S 0.74384 1.22401 0.97483 1.00988 1.08802 0.93579 1.79938 1.78526 1.80275 0.22739 0.22868 0.22778 0.88183 0.70040 0.91841 0.89044 0.63475 0.97913 1.13102 0.86124 1.03060 0.90960 1.08736 1.41768 1.40682 0.31983 0.49902 0.50318 1.13104 0.86124 1.03094 0.91511 1.38361 1.31927 1.20324 0.49170 0.43895 0.38666 1.13104 0.86124 1.03093 0.91512 1.38266 1.31852 1.20498 0.49114 0.43848 0.38764 1.13250 0.85921 0.97070 0.86389 1.29733 1.02626 1.06618 0.43481 0.22297 0.40542 1.15907 0.83120 0.81660 0.74932 0.95613 0.98840 1.19176 0.15856 0.16134 0.49256 1.15909 0.83118 0.81864 0.75016 0.96229 0.97720 1.19072 0.13992 0.17540 0.49249 1.17435 0.81403 0.76501 0.26100 0.82532 0.93905 0.81958 -0.09195 -0.32937 0.18838 1.17428 0.81401 0.75456 0.40815 0.92745 0.87711 0.82756 -0.19728 -0.16576 0.24065 1.17431 0.81394 0.74953 0.59625 0.92796 0.93997 0.76455 0.02400 0.19891 0.21316 1.17445 0.81388 0.73882 0.74344 0.92670 0.75154 0.86421 0.15856 -0.04651 0.26676 1.17436 0.81407 0.75061 0.57597 0.95660 0.89893 0.76518 0.18487 0.05475 0.23286 1.17437 0.81408 0.75482 0.51497 0.90328 0.94817 0.77045 -0.01756 0.11068 0.22409 1.17489 0.81367 0.81332 0.37319 0.71467 0.87636 0.69062 0.10451 0.11104 0.07920 1.17441 0.81411 0.76737 0.29990 0.82577 0.93047 0.81012 -0.11090 -0.19437 0.20077 1.17445 0.81437 0.79053 0.12766 0.84747 0.85810 0.79288 0.13199 0.03713 0.14777 1.17434 0.81413 0.74684 0.54805 0.91053 0.91962 0.79847 0.08573 0.18094 0.26969 1.17435 0.81410 0.75226 0.54975 0.95952 0.90065 0.76657 0.08932 0.08763 0.23621 1.17442 0.81416 0.75720 0.51345 0.92595 0.92400 0.75280 0.07718 0.01646 0.24085 1.17442 0.81411 0.75630 0.53557 0.91263 0.94348 0.74485 -0.05256 0.13974 0.24565 1.17440 0.81419 0.75407 0.52877 0.93409 0.90958 0.76453 0.12258 0.00346 0.24895 0.49810 0.16139 0.51014 0.21564 0.48953 0.21153 0.51016 0.22648 0.49863 0.20461 0.51579 0.26829 0.50620 0.18694 0.51581 0.25601 0.51540 0.25539 0.51540 0.25324 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 30 31 Cl F F F O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.052562 -0.166337 -0.161765 -0.161748 -0.279265 -0.504939 -0.497107 0.634599 0.339281 -0.402599 -0.391846 -0.408200 -0.197353 0.248531 0.482344 0.277636 -0.448329 -0.330367 -0.196465 -0.214193 -0.254628 0.340512 0.274215 0.298936 0.263352 0.296756 0.215922 0.306858 0.228183 0.229215 0.231359 0.00000 1.08296484e+00 2.20674798e+00 -6.81238100e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7526 5.6090 -0.0017 6.2480 -114.8290 -123.3200 -134.0431 -7.9461 -0.0042 -0.0126 9.2351 0.7440 -9.9791 -7.9461 -0.0042 -0.0126 100.2155 -73.8456 0.0625 53.8662 37.8563 0.0648 -9.6864 -27.9637 0.0165 -0.0612 -9033.9251 -2618.4012 -210.9221 -190.7553 0.4139 81.6312 0.5659 -0.1419 0.6439 -1963.5477 -1842.8181 -503.9703 -0.0296 -0.0090 57.8292 0 -1482.5669128 4.335E-9 5.521E-5 6.866049,0.5531789,-7.4192279,-5.9077621,-0.0030966,-0.0093769 C01 [X(C14H10Cl1F3N2O1)] 1.0829648 2.206748 -0.0006812 @ 0.000089026 0.000168303 -0.000000047 0.000128261 0.000076111 0.000000444 0.000028178 0.000007980 -0.000051662 0.000029609 0.000010530 0.000041843 0.000039100 0.000010713 -0.000082259 -0.000069131 0.000020882 -0.000045037 0.000047314 -0.000012456 -0.000042632 0.000007445 -0.000041432 -0.000012048 0.000041339 0.000176162 0.000003553 -0.000007782 -0.000031127 -0.000000463 -0.000041540 -0.000115393 0.000000206 -0.000006633 -0.000018701 -0.000003401 -0.000058210 -0.000056822 0.000001410 -0.000201189 -0.000191737 0.000007747 -0.000019422 0.000061269 -0.000012219 0.000052081 -0.000043974 0.000204549 -0.000018406 -0.000020770 -0.000000583 -0.000055198 -0.000015831 -0.000001510 0.000014644 0.000038803 0.000002438 0.000001350 -0.000029798 0.000000908 0.000021794 -0.000018397 -0.000000100 -0.000013146 0.000018665 0.000002878 -0.000035872 -0.000004626 0.000000398 0.000000637 -0.000014987 -0.000006410 -0.000007596 0.000008226 0.000000176 -0.000001183 -0.000015598 -0.000007781 -0.000004340 0.000042270 -0.000000996 0.000005798 0.000002370 0.000000868 0.000011597 0.000016729 0.000000038 0.000002344 -0.000015902 0.000000045 0.000019133 -0.000011462 -0.000000352 304.6108095999998 AuxInfo=1/0/N:21,19,20,17,18,12,13,10,9,15,11,8,16,14,1,2,3,4,7,6,5/E:(2,3)(4,5)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:31ClFFFO1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;;s8s9;s1s8;s9;s11s12;s2s3s4s9;s7;s5s6s7;s15;s15;s17;s18;s19s20;s10;s12;s6;s13;s7;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000295004 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H10ClF3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.6108095999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,12,13,10,9,15,11,8,16,14,1,2,3,4,7,6,5/E:(2,3)(4,5)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:31ClFFFO1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;;s8s9;s1s8;s9;s11s12;s2s3s4s9;s7;s5s6s7;s15;s15;s17;s18;s19s20;s10;s12;s6;s13;s7;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28323.inp" -scrdir="/scratch/" chk=000295004-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 000295004 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 35 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 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 3 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000205 0.000055 0.010417 0.002503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.968372e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1676.2528046714 238 556 238 80 80 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 31 31 31 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 0 0 304.6108095999998 AuxInfo=1/0/N:21,19,20,17,18,12,13,10,9,15,11,8,16,14,1,2,3,4,7,6,5/E:(2,3)(4,5)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:31ClFFFO1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;;s8s9;s1s8;s9;s11s12;s2s3s4s9;s7;s5s6s7;s15;s15;s17;s18;s19s20;s10;s12;s6;s13;s7;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.806195 0.000000 6.780617 2.268074 0.000000 6.781064 2.268119 2.261525 0.000000 5.344754 6.234118 4.776608 4.769684 0.000000 3.009019 6.181029 5.327417 5.324233 2.360691 0.000000 4.861204 8.118760 6.868187 6.862811 2.358952 2.329506 0.000000 2.813043 4.884255 4.327798 4.325865 2.960418 1.407447 3.688241 0.000000 4.610410 2.432798 2.433911 2.433878 4.227817 3.767134 5.819682 2.451471 0.000000 4.121827 3.723564 2.993839 2.990806 2.870482 2.497322 4.423017 1.420374 1.411296 0.000000 1.834438 5.018522 4.993165 4.993513 4.373000 2.438777 4.743432 1.426005 2.776036 2.429093 0.000000 4.107187 2.768938 3.528140 3.530914 5.319524 4.272089 6.536950 2.866362 1.411680 2.467923 2.426351 0.000000 2.787053 4.179962 4.699974 4.702229 5.372053 3.743473 6.072077 2.483300 2.429347 2.837171 1.400732 1.411030 0.000000 6.114180 1.413919 1.420672 1.420594 4.834658 4.993624 6.794234 3.810347 1.503934 2.496303 4.279749 2.529485 3.814424 0.000000 6.271379 9.155347 7.713980 7.707285 2.992450 3.713275 1.427044 5.017026 6.971579 5.560324 6.146650 7.817494 7.450294 7.778722 0.000000 4.389489 6.728277 5.501876 5.496796 1.263679 1.415074 1.398261 2.526066 4.462365 3.054729 3.787097 5.283549 5.001614 5.396734 2.536406 0.000000 6.867370 10.478804 9.084498 9.078090 4.390416 4.721884 2.425841 6.104883 8.226271 6.820617 7.075723 8.960799 8.439773 9.121685 1.421514 3.766233 0.000000 7.286217 9.098161 7.472132 7.464125 2.911707 4.451390 2.507795 5.563133 7.137410 5.763575 6.854201 8.177782 8.046424 7.686894 1.419923 3.067149 2.457447 0.000000 8.276406 11.597508 10.084714 10.077499 5.388548 6.056197 3.729205 7.413396 9.426759 8.015467 8.444666 10.245852 9.793692 10.211653 2.455447 4.980627 1.409037 2.837411 0.000000 8.622648 10.375886 8.670593 8.662012 4.274463 5.845691 3.775348 6.974887 8.499057 7.142259 8.259514 9.572738 9.458183 8.962000 2.441842 4.473983 2.812761 1.411782 2.438307 0.000000 9.071947 11.559788 9.908724 9.900550 5.350781 6.538945 4.264458 7.798270 9.556527 8.164020 8.976966 10.529090 10.259184 10.149269 2.839358 5.275652 2.448062 2.463238 1.414218 1.413290 0.000000 4.975460 4.107149 2.876482 2.870599 2.131543 2.732390 4.132682 2.162852 2.193605 1.092340 3.416986 3.463359 3.929448 2.718462 5.060862 2.740366 6.413335 5.026274 7.493950 6.353985 7.477577 0.000000 4.964948 2.405001 3.784922 3.789288 6.326982 5.364390 7.625487 3.958713 2.183412 3.456571 3.420406 1.092371 2.177915 2.754631 8.894596 6.358558 10.050233 9.211329 11.328832 10.596679 11.585148 4.367319 0.000000 2.408936 6.936191 6.230417 6.227975 3.256423 1.024916 2.461334 2.052262 4.503535 3.366859 2.533184 4.749493 3.932679 5.837946 3.882447 2.109993 4.619371 4.881044 6.015730 6.213941 6.706521 3.734569 5.821509 0.000000 2.895405 4.829352 5.617831 5.621043 6.403990 4.603151 6.902313 3.464461 3.428924 3.929921 2.164472 2.182414 1.092923 4.707695 8.309926 5.935137 9.206443 8.999860 10.587440 10.408746 11.141379 5.022116 2.522447 4.604381 0.000000 4.365371 8.560404 7.473248 7.468829 3.242449 2.436450 1.022584 3.839745 6.176021 4.838236 4.631925 6.693986 6.020758 7.303455 2.070695 2.082767 2.512617 3.377548 3.919266 4.512485 4.742645 4.756665 7.784530 2.124560 6.728404 0.000000 6.394452 10.725014 9.474484 9.469003 4.898815 4.689741 2.633070 6.096942 8.381800 7.008560 6.879678 8.957559 8.275071 9.418251 2.188089 4.029202 1.098408 3.453311 2.173664 3.911163 3.440794 6.765714 10.048945 4.350275 8.939720 2.267574 0.000000 7.164820 8.191323 6.514019 6.505617 2.197489 4.189296 2.757763 5.091747 6.369579 5.050644 6.466121 7.510866 7.545515 6.777579 2.176887 2.779872 3.444285 1.090879 3.928269 2.185950 3.454885 4.197894 8.503162 4.824817 8.555620 3.757711 4.352472 0.000000 8.866642 12.597039 11.120063 11.113079 6.422182 6.885841 4.594290 8.273018 10.378742 8.969690 9.213774 11.129880 10.588869 11.222905 3.444240 5.916579 2.169083 3.932823 1.095443 3.435504 2.182103 8.505097 12.219270 6.721394 11.324818 4.596835 2.492214 5.023661 0.000000 9.441669 10.534211 8.745625 8.736403 4.701932 6.558889 4.665131 7.568628 8.842265 7.546806 8.915346 10.010991 10.036502 9.130047 3.429886 5.149882 3.908411 2.164071 3.433097 1.095664 2.177020 6.654207 10.992493 7.040426 11.031562 5.485219 5.006817 2.504458 4.344899 0.000000 10.158086 12.533960 10.833400 10.824878 6.364634 7.631003 5.359192 8.880011 10.586936 9.204189 10.069478 11.590150 11.345920 11.120485 3.934226 6.354852 3.441177 3.453647 2.182493 2.183219 1.094873 8.478283 12.639045 7.798723 12.233949 5.816196 4.345393 4.359153 2.519452 2.514224 0.000000 C14H10ClF3N2O 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 0 0 304.6108095999998 AuxInfo=1/0/N:21,19,20,17,18,12,13,10,9,15,11,8,16,14,1,2,3,4,7,6,5/E:(2,3)(4,5)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:31ClFFFO1NNC3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s6;;s8s9;s1s8;s9;s11s12;s2s3s4s9;s7;s5s6s7;s15;s15;s17;s18;s19s20;s10;s12;s6;s13;s7;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4234010 0.1252672 0.0984980 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= 11325 NPrTT= 58440 LenC2= 9114 LenP2D= 28923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.30D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 225 225 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1482.15175142400 -1481.63350417671 0.518247247287 -1482.22024600471 -0.586741828000 -1482.52637197344 -0.306125968726 -1482.54833092239 -0.021958948948 -1482.56566379589 -0.017332873505 -1482.56670582403 -0.001042028134 -1482.56679213711 -0.000086313086 -1482.56681033241 -0.000018195291 -1482.56691078485 -0.000100452448 -1482.56690721595 0.000003568907 -1482.56691177092 -0.000004554971 -1482.56691176561 0.000000005312 -1482.56691182353 -0.000000057919 -1482.56691182525 -0.000000001729 -1482.56691182577 -0.000000000512 -1482.56691182582 -0.000000000052 -1482.56691182576 0.000000000060 -1482.56691183 18 1.476531215032e+03 -6.842244000053e+03 2.206893068523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 28441 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294821. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.32D-14 1.04D-09 XBig12= 6.41D+02 1.48D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.32D-14 1.04D-09 XBig12= 1.31D+02 2.97D+00. 93 vectors produced by pass 2 Test12= 1.32D-14 1.04D-09 XBig12= 6.49D-01 8.97D-02. 93 vectors produced by pass 3 Test12= 1.32D-14 1.04D-09 XBig12= 6.97D-04 4.64D-03. 84 vectors produced by pass 4 Test12= 1.32D-14 1.04D-09 XBig12= 1.81D-07 3.94D-05. 21 vectors produced by pass 5 Test12= 1.32D-14 1.04D-09 XBig12= 1.26D-11 2.90D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.04D-09 XBig12= 2.01D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 480 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.386 10.793 203.275 -0.001 0.005 74.699 505.168 -0.162 427.716 -0.015 0.026 114.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2146.800S 2018-04-16T22:29:12.000+02:00 -100.74071 -24.30740 -24.29957 -24.29953 -18.75934 -14.06955 -14.06400 -10.15353 -10.06058 -9.99830 -9.99764 -9.96823 -9.95763 -9.94765 -9.94189 -9.93817 -9.92044 -9.91757 -9.91296 -9.91026 -9.90758 -9.21964 -7.04508 -7.03192 -7.03142 -1.18726 -1.11322 -1.10601 -0.99179 -0.90322 -0.88333 -0.83133 -0.80065 -0.78030 -0.72868 -0.72026 -0.68719 -0.68399 -0.64283 -0.62316 -0.59071 -0.57803 -0.56784 -0.54891 -0.53659 -0.52351 -0.51335 -0.51166 -0.49520 -0.46944 -0.46060 -0.44502 -0.44331 -0.42802 -0.41949 -0.40549 -0.39659 -0.39048 -0.38877 -0.38710 -0.38600 -0.37948 -0.37686 -0.36266 -0.35948 -0.35671 -0.34705 -0.34167 -0.33862 -0.32793 -0.32024 -0.31278 -0.30880 -0.30816 -0.28244 -0.25592 -0.23813 -0.23503 -0.22924 -0.20427 -0.08619 -0.07441 -0.05147 -0.04634 -0.04317 -0.00301 0.00930 0.03164 0.04325 0.04500 0.07398 0.08475 0.09471 0.09626 0.10659 0.11221 0.12397 0.13315 0.13722 0.13932 0.15157 0.16170 0.16748 0.17502 0.18978 0.19916 0.20426 0.21545 0.22327 0.23008 0.24183 0.25227 0.26004 0.26631 0.26963 0.27512 0.27841 0.28256 0.28901 0.29120 0.29778 0.30822 0.31876 0.32324 0.32865 0.33673 0.34396 0.35080 0.35215 0.35559 0.36442 0.36708 0.37445 0.37644 0.38193 0.38640 0.39219 0.39500 0.40374 0.40597 0.41291 0.42775 0.42916 0.43499 0.44848 0.46699 0.46800 0.47220 0.47917 0.48571 0.50760 0.52603 0.53494 0.56617 0.58366 0.58755 0.59312 0.60370 0.61496 0.62614 0.63086 0.64794 0.66432 0.67526 0.67624 0.69711 0.70136 0.72229 0.76029 0.76706 0.77458 0.78428 0.79517 0.80486 0.81455 0.85800 0.87669 0.88955 0.89417 0.90527 0.91132 0.92813 0.94997 0.95657 0.96530 0.98113 0.99575 1.00280 1.01357 1.02446 1.04200 1.06075 1.08467 1.09469 1.11643 1.12386 1.12937 1.14240 1.17417 1.18951 1.19406 1.24478 1.26804 1.29167 1.36484 1.37370 1.44021 1.47767 1.50525 1.72556 1.76449 1.86618 2.19477 5.84194 5.87787 5.89844 8.81690 22.20442 22.29638 22.38383 22.40574 22.51664 22.53738 22.54935 22.55896 22.62381 22.62800 22.66624 22.68198 22.75242 22.76345 31.44935 31.50440 41.53586 52.89776 52.93758 53.06426 217.72207 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 30 31 Cl F F F O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.052564 -0.166337 -0.161765 -0.161748 -0.279267 -0.504938 -0.497110 0.634598 0.339297 -0.402603 -0.391839 -0.408212 -0.197357 0.248531 0.482340 0.277644 -0.448326 -0.330372 -0.196465 -0.214192 -0.254627 0.340512 0.274216 0.298936 0.263353 0.296756 0.215921 0.306861 0.228184 0.229215 0.231359 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 18 19 20 21 Cl F F F O N N C C C C C C C C C C C C C C -0.052564 -0.166337 -0.161765 -0.161748 -0.279267 -0.206002 -0.200354 0.634598 0.339297 -0.062092 -0.391839 -0.133997 0.065996 0.248531 0.482340 0.277644 -0.232404 -0.023511 0.031719 0.015023 -0.023269 0.00000 -1.08946792e+00 2.20353650e+00 -4.72741442e-04 3.05386248e+02 1.07927716e+01 2.03274513e+02 -5.12982497e-04 5.12607137e-03 7.46990706e+01 -18.6676 -8.0353 -3.5730 0.0014 0.0017 0.0021 4.1150 13.8570 33.4585 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 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|A|A|A|A|A|A -18.4669 12.9604 33.4477 49.5969 72.1407 76.8784 90.9019 125.6051 156.7979 171.8772 214.5583 234.4707 257.5919 260.5461 285.6950 336.6006 351.2477 359.6613 406.6884 410.9985 435.3494 466.0264 467.6646 493.2571 522.9669 536.7090 538.0710 613.7986 625.2549 632.5388 635.8641 657.7144 695.6384 704.0454 714.7944 726.2080 766.8899 769.0701 816.9509 826.7057 840.9174 906.6443 915.9542 934.0811 950.8429 972.3880 983.5949 992.8183 994.7125 1000.0604 1013.1836 1018.0511 1031.1860 1062.2746 1091.8757 1153.7614 1173.4585 1181.8374 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