Gaussian 09 GINC-KIMIK2035 CBGUSER 000075615 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.2186999999999 0 1 AuxInfo=1/0/N:15,16,13,14,12,10,17,11,9,4,5,6,7,8,3,1,2/E:(1,2)(3,4)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.1,11.1,13.1,14.1/rA:28SSOO1O1OO1O1NCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s2;;s1;s1;s3s10;s11;s11;s13;s14;s9s15s16;s10;s10;s12;s12;s13;s14;s15;s16;s9;s9;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14020.inp" -scrdir="/scratch/" chk=000075615.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075615 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 32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 2 3 6 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 4 5 10 11 3 6 7 8 12 28 17 26 27 12 18 19 13 14 20 21 15 22 16 23 17 24 17 25 1.456 1.4565 1.7787 1.746 1.6345 1.6313 1.4511 1.451 1.4218 0.986 1.4104 1.0113 1.0113 1.5163 1.0937 1.095 1.3948 1.3949 1.0954 1.0952 1.3949 1.0863 1.3949 1.0864 1.3949 1.087 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 10 3 3 3 6 6 7 2 2 17 17 26 1 1 1 12 12 18 1 1 13 3 3 3 10 10 20 11 11 15 11 11 16 13 13 17 14 14 17 9 9 15 1 1 1 1 1 1 2 2 2 2 2 2 3 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 10 11 10 11 11 6 7 8 7 8 8 12 28 26 27 27 12 18 19 18 19 19 13 14 14 10 20 21 20 21 21 15 22 22 16 23 23 17 24 24 17 25 25 15 16 16 119.7397 107.8941 107.947 106.93 108.9083 104.3785 103.5682 107.5135 108.9413 107.527 107.9098 120.1527 119.7506 115.2907 120.028 120.0399 119.931 111.7033 107.9426 106.6317 110.5592 110.2943 109.597 119.9968 120.0007 120.0025 110.453 109.0564 108.912 110.3972 109.5915 108.3866 119.9957 121.2187 118.7844 120.0026 121.2524 118.7435 120.0055 119.3113 120.6832 119.9953 119.3176 120.687 120.0436 119.958 119.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 11 11 11 4 4 5 5 10 10 6 7 8 3 7 8 2 2 2 26 26 27 27 1 1 1 18 18 18 19 19 19 1 1 14 14 1 1 13 13 11 11 22 22 11 11 23 23 13 13 24 24 14 14 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 3 3 3 6 6 6 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 18 19 12 18 19 12 18 19 13 14 13 14 13 14 12 12 12 28 28 28 10 20 21 15 16 15 16 3 20 21 3 20 21 3 20 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 9 16 9 16 9 15 9 15 65.3468 -172.9059 -55.2171 -64.682 57.0653 174.7541 179.9948 -58.2579 59.4309 -155.3923 24.6787 -23.9305 156.1405 89.997 -89.932 -173.641 -59.9994 71.6959 -47.511 -161.1429 67.888 179.9984 58.5069 -59.5992 -0.229 179.8492 -179.8498 0.2284 -60.8423 59.8518 179.163 178.9322 -60.3736 58.9375 57.5581 178.2523 -62.4366 -179.9345 -0.3511 -0.0055 179.5779 179.9438 0.398 0.0148 -179.531 -0.005 179.9182 -179.5984 0.3248 -0.0137 -179.9193 179.5435 -0.3621 -179.9157 0.0061 0.1622 -179.916 179.9251 0.0032 -0.1706 179.9075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43753 LenC2= 7310 LenP2D= 22913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.30D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00547 0.00762 0.00952 0.01279 0.01553 0.01554 0.01753 0.01978 0.02151 0.02155 0.02156 0.02157 0.02160 0.02171 0.02206 0.03527 0.04838 0.05499 0.06305 0.07483 0.08095 0.08628 0.09747 0.11418 0.11986 0.13098 0.13808 0.14438 0.15546 0.15726 0.15927 0.15997 0.16000 0.16003 0.16020 0.16395 0.16928 0.19402 0.20562 0.22014 0.22380 0.22795 0.23562 0.24280 0.24827 0.24990 0.25198 0.29868 0.30263 0.32981 0.34215 0.34286 0.34430 0.34475 0.35160 0.35188 0.35236 0.35258 0.36088 0.37283 0.41125 0.42337 0.42543 0.43761 0.44110 0.45749 0.45757 0.46465 0.46488 0.46794 0.50331 0.54651 0.68632 0.85349 0.91259 0.94935 3.70798 RFO step: Lambda=-1.94977073D-07. 1 2 0.00138360 0.00000077 0.00000048 0.00000005 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 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 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 3.15449 3.08178 3.69652 3.51398 3.62824 3.28789 3.05302 3.01285 2.76916 2.04895 2.61881 1.92084 1.92085 2.88315 2.08432 2.08069 2.66134 2.66083 2.10170 2.09438 2.65349 2.06980 2.65359 2.06831 2.70380 2.07060 2.70440 2.07062 2.11410 1.87908 1.81807 1.86070 1.91553 1.86309 1.73513 1.84477 1.85376 1.96386 1.89665 2.12399 1.99549 1.91156 2.11244 2.11198 2.05826 1.94824 1.78249 1.81990 1.97163 1.97125 1.95545 2.05107 2.08320 2.14741 1.91980 1.94428 1.87126 1.95623 1.89109 1.87792 2.06539 2.10202 2.11533 2.06445 2.10340 2.11479 2.10412 2.08833 2.09068 2.10499 2.08748 2.09064 2.10195 2.10166 2.07952 1.18842 -2.98353 -0.94518 -1.10475 1.00650 3.04484 3.13185 -1.04009 0.99825 -2.62594 0.45847 -0.33810 2.74631 1.67191 -1.52687 -1.84245 0.19499 2.47348 0.76886 -1.17627 2.70233 2.07339 -0.10673 -2.15705 0.01193 -3.11881 3.11834 -0.01241 -1.43278 0.74046 2.81000 2.85332 -1.25663 0.81291 0.61130 2.78454 -1.42910 3.11331 0.00321 0.03117 -3.07893 -3.11331 -0.00686 -0.03222 3.07424 -0.00810 -3.13793 3.10175 -0.02808 0.01021 3.13831 -3.09600 0.03209 3.14000 -0.01231 -0.01337 3.11751 -3.14108 0.01122 0.01404 -3.11685 -0.00015 0.00002 0.00002 0.00003 0.00006 0.00000 0.00009 0.00000 -0.00011 -0.00012 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00014 0.00000 0.00000 0.00000 0.00012 -0.00006 -0.00002 -0.00003 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00016 -0.00002 -0.00006 -0.00005 -0.00005 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00004 -0.00004 0.00002 -0.00002 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00030 -0.00003 0.00025 -0.00010 0.00004 0.00002 -0.00032 -0.00022 0.00002 0.00000 0.00000 -0.00011 0.00000 -0.00001 0.00000 0.00005 0.00010 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00031 -0.00041 -0.00012 0.00024 -0.00002 -0.00005 0.00006 0.00000 -0.00022 -0.00035 0.00025 0.00022 -0.00011 -0.00028 0.00000 0.00004 -0.00003 0.00021 -0.00015 -0.00004 -0.00013 0.00023 -0.00014 0.00022 -0.00016 -0.00008 0.00050 0.00015 -0.00012 -0.00023 -0.00003 -0.00029 0.00005 0.00001 -0.00006 0.00003 -0.00015 0.00012 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00023 -0.00037 -0.00060 -0.00050 -0.00064 -0.00087 -0.00057 -0.00071 -0.00094 -0.00075 -0.00109 -0.00046 -0.00080 -0.00021 -0.00055 0.00020 -0.00016 -0.00003 -0.00032 -0.00023 -0.00046 -0.00039 -0.00056 -0.00022 -0.00014 -0.00007 0.00012 0.00019 0.00004 0.00044 -0.00008 0.00017 0.00057 0.00005 0.00029 0.00069 0.00017 -0.00021 -0.00025 0.00015 0.00010 0.00019 0.00013 -0.00016 -0.00022 -0.00005 -0.00009 0.00000 -0.00004 0.00007 0.00010 0.00013 0.00016 0.00003 -0.00004 0.00008 0.00001 -0.00004 0.00002 -0.00007 0.00000 -0.00014 0.00003 0.00012 0.00008 0.00010 0.00027 0.00000 -0.00005 -0.00007 -0.00030 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00018 0.00008 -0.00020 -0.00005 0.00000 0.00003 0.00008 -0.00001 0.00002 -0.00010 0.00000 -0.00007 -0.00026 -0.00001 -0.00001 0.00002 -0.00004 -0.00004 0.00011 0.00000 0.00000 -0.00004 0.00004 -0.00004 0.00000 -0.00001 0.00007 0.00000 -0.00005 -0.00008 0.00007 0.00000 0.00003 -0.00004 0.00001 -0.00006 0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00044 -0.00048 -0.00049 -0.00042 -0.00045 -0.00047 -0.00026 -0.00030 -0.00032 -0.00082 -0.00078 -0.00081 -0.00077 -0.00106 -0.00102 0.00005 0.00011 0.00015 0.00042 0.00031 0.00039 0.00018 0.00020 0.00007 0.00008 -0.00002 0.00005 -0.00005 -0.00028 -0.00023 -0.00023 -0.00021 -0.00016 -0.00016 -0.00016 -0.00011 -0.00010 0.00002 0.00008 -0.00002 0.00004 -0.00001 0.00006 0.00004 0.00010 -0.00001 0.00002 -0.00007 -0.00003 -0.00003 0.00000 -0.00009 -0.00006 -0.00008 0.00001 -0.00011 -0.00002 0.00010 0.00001 0.00007 -0.00002 -0.00012 0.00003 -0.00019 0.00005 0.00035 0.00017 0.00003 -0.00003 -0.00039 -0.00052 0.00001 0.00000 0.00000 -0.00011 0.00002 -0.00001 0.00000 0.00008 0.00008 0.00005 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00030 -0.00023 -0.00004 0.00004 -0.00007 -0.00005 0.00009 0.00008 -0.00023 -0.00033 0.00015 0.00022 -0.00018 -0.00055 -0.00001 0.00003 -0.00001 0.00018 -0.00018 0.00008 -0.00014 0.00024 -0.00019 0.00027 -0.00020 -0.00008 0.00049 0.00022 -0.00012 -0.00028 -0.00011 -0.00022 0.00005 0.00005 -0.00010 0.00004 -0.00021 0.00017 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00067 -0.00085 -0.00110 -0.00091 -0.00109 -0.00134 -0.00083 -0.00101 -0.00126 -0.00157 -0.00187 -0.00126 -0.00156 -0.00128 -0.00158 0.00025 -0.00005 0.00012 0.00010 0.00007 -0.00007 -0.00021 -0.00037 -0.00015 -0.00006 -0.00009 0.00017 0.00014 -0.00024 0.00020 -0.00031 -0.00004 0.00040 -0.00011 0.00013 0.00058 0.00006 -0.00018 -0.00017 0.00013 0.00014 0.00018 0.00019 -0.00012 -0.00011 -0.00006 -0.00007 -0.00007 -0.00008 0.00004 0.00010 0.00004 0.00010 -0.00005 -0.00002 -0.00004 -0.00001 0.00006 0.00003 0.00000 -0.00003 3.15437 3.08181 3.69633 3.51403 3.62860 3.28805 3.05305 3.01282 2.76877 2.04843 2.61883 1.92085 1.92085 2.88305 2.08434 2.08068 2.66134 2.66091 2.10178 2.09444 2.65350 2.06981 2.65356 2.06831 2.70380 2.07060 2.70439 2.07063 2.11440 1.87886 1.81803 1.86073 1.91546 1.86304 1.73522 1.84484 1.85353 1.96354 1.89680 2.12421 1.99531 1.91102 2.11242 2.11201 2.05825 1.94842 1.78231 1.81998 1.97149 1.97148 1.95526 2.05133 2.08300 2.14733 1.92030 1.94449 1.87114 1.95595 1.89098 1.87770 2.06544 2.10207 2.11523 2.06449 2.10319 2.11496 2.10410 2.08834 2.09069 2.10499 2.08750 2.09062 2.10193 2.10167 2.07954 1.18775 -2.98437 -0.94628 -1.10566 1.00540 3.04350 3.13102 -1.04111 0.99699 -2.62751 0.45660 -0.33936 2.74474 1.67063 -1.52845 -1.84220 0.19495 2.47360 0.76896 -1.17620 2.70225 2.07318 -0.10710 -2.15720 0.01187 -3.11890 3.11851 -0.01227 -1.43302 0.74066 2.80969 2.85328 -1.25622 0.81280 0.61143 2.78512 -1.42904 3.11313 0.00304 0.03131 -3.07878 -3.11313 -0.00667 -0.03234 3.07412 -0.00816 -3.13800 3.10168 -0.02816 0.01025 3.13841 -3.09596 0.03219 3.13994 -0.01233 -0.01341 3.11750 -3.14102 0.01125 0.01404 -3.11688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000034 0.004954 0.001384 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.064611e-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 1 1 1 1 2 2 2 2 3 6 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 4 5 10 11 3 6 7 8 12 28 17 26 27 12 18 19 13 14 20 21 15 22 16 23 17 24 17 25 1.6693 1.6308 1.9561 1.8595 1.92 1.7399 1.6156 1.5943 1.4654 1.0843 1.3858 1.0165 1.0165 1.5257 1.103 1.1011 1.4083 1.408 1.1122 1.1083 1.4042 1.0953 1.4042 1.0945 1.4308 1.0957 1.4311 1.0957 -DE/DX = -0.0002|-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 = -0.0001|-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 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 4 4 4 5 5 10 3 3 3 6 6 7 2 2 17 17 26 1 1 1 12 12 18 1 1 13 3 3 3 10 10 20 11 11 15 11 11 16 13 13 17 14 14 17 9 9 15 1 1 1 1 1 1 2 2 2 2 2 2 3 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 10 11 10 11 11 6 7 8 7 8 8 12 28 26 27 27 12 18 19 18 19 19 13 14 14 10 20 21 20 21 21 15 22 22 16 23 23 17 24 24 17 25 25 15 16 16 121.1291 107.6636 104.1677 106.61 109.7516 106.7472 99.4155 105.6973 106.2127 112.5211 108.6702 121.6957 114.3331 109.5245 121.0337 121.0074 117.9294 111.6261 102.1293 104.2726 112.9659 112.9441 112.0388 117.5174 119.3587 123.0375 109.9967 111.3989 107.2152 112.084 108.3515 107.597 118.3382 120.437 121.1996 118.2842 120.5161 121.1684 120.5573 119.6522 119.787 120.6072 119.6037 119.7846 120.4329 120.4163 119.148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0002|-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 = 0.0|-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 4 4 4 5 5 5 11 11 11 4 4 5 5 10 10 6 7 8 3 7 8 2 2 2 26 26 27 27 1 1 1 18 18 18 19 19 19 1 1 14 14 1 1 13 13 11 11 22 22 11 11 23 23 13 13 24 24 14 14 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 3 3 3 6 6 6 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 18 19 12 18 19 12 18 19 13 14 13 14 13 14 12 12 12 28 28 28 10 20 21 15 16 15 16 3 20 21 3 20 21 3 20 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 9 16 9 16 9 15 9 68.0914 -170.9434 -54.1549 -63.2973 57.6679 174.4564 179.4419 -59.5929 57.1956 -150.4553 26.2683 -19.3717 157.3519 95.7932 -87.4832 -105.5648 11.1724 141.7201 44.0524 -67.3953 154.8318 118.7962 -6.1155 -123.5898 0.6837 -178.6949 178.6675 -0.7111 -82.0923 42.4251 161.0011 163.4832 -71.9994 46.5766 35.0251 159.5425 -81.8815 178.3796 0.184 1.7861 -176.4094 -178.3797 -0.3929 -1.8461 176.1407 -0.464 -179.7901 177.7172 -1.6089 0.5852 179.8119 -177.3878 1.8388 179.9085 -0.705 -0.7663 178.6201 -179.9705 0.6429 0.8043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.2186999999999 AuxInfo=1/0/N:15,16,13,14,12,10,17,11,9,4,5,6,7,8,3,1,2/E:(1,2)(3,4)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.1,11.1,13.1,14.1/rA:28SSOO1O1OO1O1NCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s2;;s1;s1;s3s10;s11;s11;s13;s14;s9s15s16;s10;s10;s12;s12;s13;s14;s15;s16;s9;s9;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.589120 0.000000 3.081260 1.634452 0.000000 1.456025 4.193684 2.821787 0.000000 1.456497 4.936442 3.695927 2.519003 0.000000 5.179526 1.631346 2.565889 4.328594 5.676585 0.000000 4.836072 1.451082 2.490887 4.624566 4.746375 2.488519 0.000000 5.563550 1.451043 2.513292 5.281930 6.022925 2.494536 2.515245 0.000000 5.946117 10.276604 8.650043 6.543094 6.564718 10.689011 10.746075 10.946036 0.000000 1.778656 3.961928 2.414030 2.622038 2.606490 4.941008 4.447881 4.534693 6.615498 0.000000 1.745961 6.209298 4.620159 2.595198 2.611111 6.720691 6.564754 7.051041 4.200156 2.784662 0.000000 2.730832 2.645655 1.421849 3.168934 3.143938 3.917015 3.072539 3.200806 8.120512 1.516293 4.159294 0.000000 2.725614 7.216274 5.661588 3.844998 2.968829 7.888588 7.402493 8.033666 3.705563 3.570817 1.394822 4.939018 0.000000 2.725746 6.733139 5.140894 2.949784 3.860334 7.005864 7.311917 7.496867 3.704844 3.570272 1.394916 4.938548 2.416015 0.000000 4.023799 8.507332 6.917010 4.979876 4.346755 9.121806 8.767382 9.265512 2.429967 4.768666 2.415914 6.211153 1.394897 2.789690 0.000000 4.023924 8.101591 6.497757 4.326243 4.998261 8.370171 8.691058 8.804202 2.429009 4.768357 2.416053 6.210854 2.789867 1.394865 2.416034 0.000000 4.535720 8.896979 7.275266 5.173573 5.194094 9.333993 9.340045 9.609267 1.410398 5.266305 2.789759 6.757919 2.416064 2.416003 1.394857 1.394960 0.000000 2.357643 4.790357 3.361304 3.526030 2.810327 5.922593 5.122804 5.240197 6.391250 1.093736 2.930817 2.158749 3.290172 3.885336 4.423517 4.882550 5.106363 0.000000 2.340383 4.229806 2.662267 2.794763 3.504978 5.022346 5.014204 4.614109 6.391702 1.094954 2.921480 2.156333 3.886065 3.275878 4.885170 4.415413 5.105177 1.788444 0.000000 2.934797 2.874294 2.058789 3.535679 2.804779 4.230382 2.744133 3.610236 8.508111 2.157969 4.472966 1.095405 5.057340 5.464727 6.403324 6.729774 7.131589 2.504320 3.066808 0.000000 3.696398 2.880302 2.056811 4.160742 4.126576 4.304819 3.442202 2.908643 8.655122 2.147601 4.931350 1.095175 5.630307 5.636106 6.821372 6.826257 7.347150 2.482937 2.502223 1.776550 0.000000 2.890201 7.163067 5.704457 4.200426 2.617751 7.984267 7.158682 8.000435 4.569210 3.632240 2.167102 4.822971 1.086324 3.408496 2.141290 3.876000 3.392129 3.169316 4.209312 4.721617 5.503006 0.000000 2.891011 6.265989 4.741921 2.601999 4.212480 6.343761 6.990728 7.007269 4.567901 3.631450 2.167601 4.822359 3.408767 1.086398 3.875882 2.140880 3.391896 4.204974 3.146952 5.473837 5.513703 4.320583 0.000000 4.873155 9.325990 7.764474 5.934837 4.956540 10.029051 9.488016 10.072599 2.671044 5.546367 3.396325 6.942682 2.147544 3.876651 1.087018 3.405693 2.162099 5.043352 5.755939 7.029678 7.507972 2.450142 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0.40861 0.42310 0.42545 0.44088 0.44497 0.46245 0.47474 0.47914 0.48598 0.49841 0.52136 0.54514 0.57146 0.58513 0.58881 0.59122 0.60038 0.60357 0.62039 0.62703 0.63297 0.65533 0.66134 0.69265 0.70271 0.70917 0.72579 0.73506 0.75385 0.76596 0.77655 0.78092 0.79605 0.81218 0.83365 0.84483 0.85746 0.87790 0.88745 0.89783 0.91904 0.94653 0.95493 0.97212 0.98290 0.99823 1.02608 1.03254 1.03617 1.07314 1.09902 1.10790 1.14026 1.17300 1.18932 1.29905 1.33927 1.36882 1.38126 1.44373 1.46177 1.50059 1.53357 1.62985 1.77687 4.97464 5.01242 5.04010 5.09154 5.20685 5.22717 7.08411 7.41890 22.26751 22.46714 22.52876 22.55594 22.59484 22.63437 22.69323 22.77705 31.46984 41.37898 41.44908 41.47224 41.52508 41.54619 41.55563 191.29154 191.69118 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 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0.19159 0.49638 0.19162 0.46598 0.11779 -9.8892 -3.1456 5.4782 11.7346 -102.7515 -106.0442 -124.0288 -4.9711 -2.0735 7.3308 8.1900 4.8973 -13.0873 -4.9711 -2.0735 7.3308 -520.8618 -45.4676 7.7395 -45.7226 -54.4013 16.8014 -38.7687 4.0422 9.9418 14.6625 -7346.6192 -628.0752 -478.8411 16.0258 -286.6675 -34.9212 33.3038 2.5575 2.9324 -1233.5417 -1616.9541 -210.0141 71.0241 -19.2186 22.3425 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 0 270.2186999999999 AuxInfo=1/0/N:15,16,13,14,12,10,17,11,9,4,5,6,7,8,3,1,2/E:(1,2)(3,4)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.1,11.1,13.1,14.1/rA:28SSOO1O1OO1O1NCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s2;;s1;s1;s3s10;s11;s11;s13;s14;s9s15s16;s10;s10;s12;s12;s13;s14;s15;s16;s9;s9;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.134266 0.000000 3.473313 1.919984 0.000000 1.669285 3.525479 3.326469 0.000000 1.630808 4.542136 4.259521 2.874146 0.000000 3.748437 1.739875 2.794008 2.514732 4.442226 0.000000 4.142233 1.615587 2.823992 3.987482 3.935395 2.791162 0.000000 5.643032 1.594329 2.817368 4.892212 6.131006 2.710173 2.803332 0.000000 6.044780 9.978434 8.970555 6.654767 6.748308 9.136866 10.182032 11.323264 0.000000 1.956113 3.905245 2.450342 2.931631 2.882655 4.176855 4.111654 5.180966 6.900949 0.000000 1.859518 5.881951 5.014049 2.786365 2.857793 5.252547 5.999934 7.317853 4.185910 3.062748 0.000000 2.890322 2.855211 1.465378 3.465279 3.371876 3.721021 2.982283 4.018732 8.399769 1.525700 4.422821 0.000000 2.803755 6.934127 6.067598 4.026920 3.109726 6.444982 6.792116 8.434028 3.725948 3.871624 1.408321 5.216859 0.000000 2.829801 6.348607 5.447030 3.052152 4.117591 5.463078 6.774598 7.635293 3.726511 3.808769 1.408048 5.170931 2.475513 0.000000 4.114617 8.236306 7.302639 5.141358 4.493553 7.632007 8.173560 9.702053 2.444658 5.077274 2.415039 6.502468 1.404168 2.843286 0.000000 4.131974 7.751165 6.796908 4.421948 5.239446 6.825771 8.158930 9.018355 2.444734 5.028870 2.414170 6.465172 2.842048 1.404220 2.467770 0.000000 4.659006 8.612845 7.634710 5.320522 5.411063 7.816034 8.796915 9.981161 1.385817 5.576608 2.800105 7.057663 2.462046 2.462980 1.430791 1.431109 0.000000 2.439182 4.855893 3.412731 3.786835 2.974294 5.216153 4.817471 6.139246 6.649484 1.102974 3.131815 2.203978 3.550824 4.067525 4.702631 5.101926 5.381851 0.000000 2.469953 4.225729 2.582569 3.025874 3.762528 4.292311 4.792325 5.318704 6.660318 1.101055 3.144327 2.202231 4.148947 3.480165 5.170101 4.651315 5.393282 1.827640 0.000000 2.950091 2.760075 2.138580 3.613138 2.884784 3.737523 2.279548 4.077835 8.749103 2.200136 4.660953 1.112174 5.302763 5.598387 6.669234 6.905436 7.384253 2.661467 3.111223 0.000000 3.842848 3.593065 2.082544 4.533147 4.227066 4.685506 3.678239 4.468679 8.966009 2.149616 5.192800 1.108300 5.862681 5.936394 7.088626 7.148772 7.671298 2.445874 2.672304 1.791800 0.000000 2.908994 6.884124 6.109379 4.353393 2.634266 6.592115 6.494894 8.431107 4.623320 3.911254 2.178507 5.080144 1.095293 3.459420 2.182833 3.936461 3.462223 3.435481 4.451241 4.973191 5.676081 0.000000 2.954306 5.809423 4.980125 2.613381 4.443364 4.787555 6.464326 6.968682 4.622476 3.804748 2.178445 5.000266 3.459187 1.094501 3.936784 2.181890 3.461970 4.329895 3.297915 5.515807 5.812871 4.349800 0.000000 4.970231 9.099698 8.176237 6.110236 5.075753 8.573322 8.900358 10.597810 2.688202 5.875886 3.411860 7.258661 2.166714 3.938896 1.095716 3.461707 2.192120 5.355504 6.064123 7.344305 7.777377 2.513828 5.032152 0.000000 4.995765 8.311084 7.364079 5.015352 6.214315 7.270771 8.876674 9.468643 2.688159 5.802022 3.410842 7.199723 3.937666 2.166246 3.461643 1.095726 2.192389 5.968001 5.268398 7.721359 7.874599 5.031863 2.512206 4.369365 0.000000 6.622482 10.661678 9.653290 7.381866 7.132244 9.889094 10.744797 12.054967 1.016467 7.473948 4.790067 8.966051 4.055299 4.556425 2.659461 3.372088 2.099075 7.101451 7.332100 9.248773 9.491174 4.785079 5.519298 2.468973 3.702041 0.000000 6.629596 10.401242 9.388534 7.044697 7.482351 9.463395 10.736414 11.673737 1.016472 7.450419 4.789264 8.946579 4.555342 4.054923 3.371777 2.658908 2.098815 7.293082 7.082236 9.369877 9.522604 5.519689 4.783161 3.702045 2.468243 1.741923 0.000000 2.751035 2.337464 2.772799 1.432731 3.604040 1.084259 3.082732 3.597984 8.073765 3.473914 4.182012 3.382146 5.383386 4.424608 6.553162 5.793879 6.745927 4.478162 3.603096 3.442083 4.443059 5.580724 3.824629 7.500363 6.297380 8.812935 8.428583 0.000000 1.1086728 0.1586410 0.1530349 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= 195 196 197 197 197 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43753 LenC2= 7386 LenP2D= 22934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.27D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 194 194 196 196 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1611.13730406345 -1611.00924687885 0.128057184597 -1611.69952003369 -0.690273154842 -1611.51518525913 0.184334774560 -1611.94757879403 -0.432393534898 -1612.02752503847 -0.079946244437 -1612.04001176495 -0.012486726481 -1612.04196293969 -0.001951174740 -1612.04220306480 -0.000240125116 -1612.04221150933 -0.000008444526 -1612.04221852998 -0.000007020653 -1612.04217265300 0.000045876987 -1612.04217220272 0.000000450276 -1612.04217287363 -0.000000670908 -1612.04217295918 -0.000000085546 -1612.04217298057 -0.000000021394 -1612.04217298213 -0.000000001564 -1612.04217298226 -0.000000000132 -1612.04217298233 -0.000000000065 -1612.04217298228 0.000000000045 -1612.04217298 20 1.609553684011e+03 -6.926363300378e+03 2.143027600624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.89070682e+00 -1.23758247e+00 2.15529767e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.055806778 -0.020821318 0.083880125 -0.028351614 -0.022184356 -0.026134157 -0.070564149 -0.044925571 -0.012565596 0.064707735 -0.139299460 -0.093018364 0.019249631 0.170533575 -0.059914044 0.002718771 -0.047114281 -0.050919746 0.038771710 0.134753398 -0.074604289 0.071739296 -0.040949781 0.147116921 0.019397039 0.003749106 -0.002555707 0.022393646 -0.012860866 0.044393400 -0.039255370 -0.006011921 0.011899898 -0.005729148 0.028916372 0.016282364 -0.004386986 0.010598440 0.003168802 -0.000261218 -0.012175566 0.000759640 0.006404085 0.018379565 -0.000174413 0.012256001 -0.014559247 -0.003295925 -0.044976345 -0.008468588 0.006636032 -0.000209100 0.004100859 0.003352912 -0.001530276 -0.004015942 0.003281115 0.000016635 0.008422006 -0.003225239 0.000285572 0.001375385 0.009566665 0.004647994 0.005288309 -0.002326054 0.006057138 -0.002702815 -0.003173284 -0.004339668 0.003858673 0.000841829 -0.002786809 -0.005143117 -0.000006701 -0.004128743 0.001326446 0.000614029 -0.003434562 -0.002721802 0.000184388 -0.002884488 -0.007347504 -0.000064600 0.170533575 0.042691761 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1612.21241399789 -1612.21242650499 -0.000012507102 -1612.21241705900 0.000009445998 -1612.21242735455 -0.000010295551 -1612.21242777116 -0.000000416616 -1612.21242778308 -0.000000011913 -1612.21242779826 -0.000000015184 -1612.21242779939 -0.000000001129 -1612.21242779942 -0.000000000035 -1612.21242779943 -0.000000000005 -1612.21242779945 -0.000000000016 -1612.21242780 11 1.606445985806e+03 -6.858559430129e+03 2.111707397439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 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 -88.331760 -88.314222 -18.805249 -18.793539 -18.791900 -18.791405 -18.788591 -18.785114 -14.051339 -9.999327 -9.984945 -9.981116 -9.973702 -9.956274 -9.955660 -9.945398 -9.945105 -7.920525 -7.906385 -5.940144 -5.939466 -5.937945 -5.926619 -5.924369 -5.923022 -1.022198 -0.988001 -0.931108 -0.919388 -0.909437 -0.896353 -0.886298 -0.815699 -0.756261 -0.723381 -0.722073 -0.666600 -0.622218 -0.604816 -0.590777 -0.572546 -0.523700 -0.518430 -0.512877 -0.498098 -0.467366 -0.454920 -0.451083 -0.440813 -0.434460 -0.427278 -0.424038 -0.418442 -0.411200 -0.397596 -0.386803 -0.385070 -0.355384 -0.348253 -0.340136 -0.323765 -0.287056 -0.280813 -0.276908 -0.276159 -0.270886 -0.265992 -0.263289 -0.261757 -0.256816 -0.250488 -0.245484 -0.220857 -0.137941 -0.103291 -0.085166 -0.079389 -0.072510 -0.035853 -0.025272 -0.020994 -0.013700 0.024933 0.032073 0.059087 0.064588 0.067821 0.069887 0.080210 0.094194 0.123378 0.124186 0.127429 0.139964 0.145873 0.158312 0.170889 0.184483 0.193151 0.201563 0.227032 0.243868 0.254565 0.256815 0.271244 0.274697 0.287378 0.303708 0.305593 0.313100 0.313754 0.325072 0.342990 0.348486 0.354165 0.357610 0.374141 0.377383 0.385443 0.399865 0.414633 0.426652 0.432278 0.452566 0.455496 0.468907 0.482877 0.486588 0.510699 0.541037 0.560591 0.566334 0.578139 0.585115 0.588163 0.615019 0.619108 0.626617 0.632677 0.637588 0.654979 0.678861 0.686662 0.704890 0.716675 0.724894 0.755080 0.758322 0.765892 0.773035 0.777937 0.813493 0.836354 0.842407 0.853510 0.865787 0.873691 0.903527 0.918763 0.927123 0.949346 0.959298 0.973819 0.998607 1.002659 1.026835 1.055979 1.075749 1.098979 1.126756 1.136890 1.157854 1.187586 1.240184 1.300332 1.344751 1.355126 1.391677 1.430456 1.442319 1.455897 1.636357 1.737121 4.996811 5.015085 5.041699 5.058647 5.130869 5.174061 7.128018 7.369009 22.237725 22.432863 22.496926 22.531105 22.575018 22.587598 22.663909 22.731773 31.450817 41.372915 41.390309 41.406512 41.410149 41.475966 41.529852 191.323574 191.616242 121.098969 121.098039 29.118748 29.116276 29.118159 29.117705 29.118637 29.119084 22.046690 15.958065 15.958591 15.954714 15.953309 15.954940 15.955054 15.955054 15.955139 18.410067 18.405765 17.472583 17.476940 17.481275 17.468174 17.473313 17.475921 2.575846 2.570790 2.602000 2.754719 2.885853 2.871329 1.851399 1.644397 1.925430 1.624151 1.782139 2.290897 2.745468 1.425312 1.989162 1.883648 1.227513 1.488264 1.587054 1.713014 2.209705 2.097429 1.717385 1.528797 1.355526 1.721265 2.279915 1.261547 1.854212 1.693313 1.727354 1.125206 2.143228 1.531377 2.115530 1.281994 2.159510 2.270432 2.273840 2.302188 1.401710 2.230977 2.250441 2.327390 2.313085 2.346054 2.461915 1.542073 3.575939 3.162728 1.921215 1.391732 3.339366 2.609674 2.480745 2.835807 3.272485 1.334610 3.000617 1.821921 1.857465 1.385251 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74103 1.22738 0.97775 1.00545 1.12803 0.64253 1.79817 1.79548 1.79769 0.20935 0.20834 0.20964 0.71099 0.69049 0.70257 0.52188 0.27383 0.48484 0.74112 1.22728 0.97816 1.00541 1.19724 0.44304 1.79645 1.79588 1.79574 0.20905 0.20820 0.20993 0.68966 0.69561 0.67248 0.38580 0.28501 0.47248 1.13271 0.85905 0.96845 0.95050 1.16165 1.08060 1.06209 0.41459 0.35712 0.40276 1.13271 0.85911 0.96066 1.00150 1.18122 0.95498 1.17402 0.47771 0.37402 0.48435 1.13289 0.85888 0.98145 1.02285 1.22929 0.83622 1.18903 0.49436 0.29847 0.47251 1.13261 0.85911 0.96320 0.96994 1.06526 1.15099 1.13272 0.31721 0.48284 0.47136 1.13290 0.85883 0.98652 1.01212 1.23129 0.84812 1.17224 0.49166 0.28947 0.47414 1.13292 0.85878 0.99195 1.01113 0.92919 1.14502 1.17628 0.32521 0.43197 0.46682 1.15903 0.83140 0.81245 0.75962 0.95380 0.98866 1.21400 0.18421 0.22966 0.54971 1.17445 0.81401 0.73790 0.73172 0.90272 0.97454 0.73358 0.10245 0.22467 0.10593 1.17437 0.81399 0.74285 0.56454 0.76547 0.93862 0.89598 -0.07096 -0.02949 0.27242 1.17436 0.81424 0.74287 0.62821 0.81536 0.81544 0.97415 0.04437 0.06646 0.21553 1.17440 0.81406 0.75595 0.54010 0.91295 0.95255 0.74488 -0.02924 0.16022 0.21723 1.17440 0.81406 0.75702 0.53546 0.93716 0.92876 0.74315 0.02777 0.07657 0.20893 1.17432 0.81417 0.74639 0.54043 0.91726 0.90454 0.81040 0.14741 0.06933 0.25976 1.17432 0.81416 0.74645 0.54284 0.90272 0.91981 0.80929 0.09482 0.12160 0.26022 1.17447 0.81412 0.77393 0.30893 0.83991 0.94690 0.76053 -0.07449 -0.23708 0.17840 0.50243 0.23643 0.50114 0.21122 0.49474 0.21194 0.50607 0.24007 0.50677 0.20722 0.50673 0.20542 0.51270 0.25033 0.51257 0.24957 0.49288 0.18672 0.49280 0.18630 0.41617 0.17276 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 S S O O O O O O N C C C C C C C C H H H H H H H H H H H 0.874544 1.191465 -0.389515 -0.600280 -0.515958 -0.545232 -0.497290 -0.469271 -0.682528 -0.501964 -0.067788 -0.290988 -0.243094 -0.203278 -0.384023 -0.386229 0.514388 0.261149 0.287647 0.293320 0.253855 0.286007 0.287855 0.236970 0.237864 0.320401 0.320902 0.411070 0.00000 -5.72653410e+00 2.29247791e-01 1.95500921e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.5554 0.5827 4.9691 15.3913 -107.5746 -116.7187 -118.5805 12.1928 5.6663 5.5376 6.7167 -2.4274 -4.2892 12.1928 5.6663 5.5376 -610.5931 5.7588 17.9846 -101.6583 22.3418 8.1246 -22.0823 17.0318 14.7562 11.5350 -6636.5580 -785.0268 -530.6593 403.9038 -21.3568 108.0582 -24.6784 6.2106 -21.2081 -1333.9498 -1444.6734 -238.6799 24.7349 20.4802 36.5375 0 -1612.2124278 5.669E-9 4.561E-5 4.9936858,-1.8047476,-3.1889382,9.0650827,4.2127287,4.1170904 C01 [X(C8H11N1O6S2)] -5.7265341 0.2292478 1.9550092 @ 0.000081921 -0.000136219 -0.000086306 0.000026330 -0.000026620 0.000003065 -0.000059529 0.000079956 0.000115500 -0.000081233 0.000109550 0.000072995 -0.000012406 0.000028823 0.000007921 -0.000089924 -0.000012963 -0.000072161 -0.000011880 0.000086828 -0.000033912 -0.000008953 0.000003450 0.000008831 -0.000004206 -0.000010479 0.000001677 0.000044974 0.000014766 -0.000023838 0.000004913 0.000057328 0.000018981 0.000054842 -0.000164562 -0.000077368 -0.000011380 -0.000024806 0.000009214 -0.000037777 -0.000038879 -0.000017423 -0.000009391 0.000010279 0.000003194 0.000011860 -0.000005901 -0.000005322 0.000003347 -0.000005248 -0.000004173 -0.000012513 -0.000006246 0.000000419 -0.000012939 0.000008178 0.000014185 -0.000020574 0.000034368 0.000000168 0.000000333 0.000000130 0.000017423 -0.000005783 0.000004742 0.000005019 0.000016778 0.000007283 -0.000004866 -0.000002484 -0.000003438 0.000004798 0.000001377 -0.000005568 -0.000003171 0.000000563 -0.000005394 0.000001377 0.000001814 -0.000007940 -0.000001511 0.000131921 0.000008582 0.000045287 270.2186999999999 AuxInfo=1/0/N:15,16,13,14,12,10,17,11,9,4,5,6,7,8,3,1,2/E:(1,2)(3,4)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.1,11.1,13.1,14.1/rA:28SSOO1O1OO1O1NCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s2;;s1;s1;s3s10;s11;s11;s13;s14;s9s15s16;s10;s10;s12;s12;s13;s14;s15;s16;s9;s9;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000075615 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H11NO6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.2186999999999 0 1 AuxInfo=1/0/N:15,16,13,14,12,10,17,11,9,4,5,6,7,8,3,1,2/E:(1,2)(3,4)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.1,11.1,13.1,14.1/rA:28SSOO1O1OO1O1NCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s2;;s1;s1;s3s10;s11;s11;s13;s14;s9s15s16;s10;s10;s12;s12;s13;s14;s15;s16;s9;s9;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25289.inp" -scrdir="/scratch/" chk=000075615-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 000075615 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 32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000551 0.000097 0.088075 0.031781 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.448083e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1528.1935900101 208 476 208 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.2186999999999 AuxInfo=1/0/N:15,16,13,14,12,10,17,11,9,4,5,6,7,8,3,1,2/E:(1,2)(3,4)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.1,11.1,13.1,14.1/rA:28SSOO1O1OO1O1NCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s2;;s1;s1;s3s10;s11;s11;s13;s14;s9s15s16;s10;s10;s12;s12;s13;s14;s15;s16;s9;s9;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.134266 0.000000 3.473313 1.919984 0.000000 1.669285 3.525479 3.326469 0.000000 1.630808 4.542136 4.259521 2.874146 0.000000 3.748436 1.739875 2.794008 2.514732 4.442226 0.000000 4.142233 1.615587 2.823993 3.987483 3.935395 2.791162 0.000000 5.643032 1.594330 2.817368 4.892212 6.131006 2.710173 2.803332 0.000000 6.044780 9.978434 8.970555 6.654767 6.748308 9.136866 10.182033 11.323264 0.000000 1.956113 3.905245 2.450342 2.931631 2.882654 4.176855 4.111654 5.180966 6.900949 0.000000 1.859518 5.881950 5.014049 2.786365 2.857793 5.252547 5.999934 7.317852 4.185911 3.062748 0.000000 2.890322 2.855211 1.465378 3.465278 3.371875 3.721021 2.982283 4.018732 8.399769 1.525699 4.422820 0.000000 2.803755 6.934127 6.067598 4.026920 3.109726 6.444982 6.792116 8.434027 3.725948 3.871624 1.408321 5.216859 0.000000 2.829801 6.348606 5.447029 3.052152 4.117591 5.463077 6.774598 7.635292 3.726511 3.808769 1.408049 5.170930 2.475513 0.000000 4.114617 8.236305 7.302639 5.141358 4.493553 7.632007 8.173560 9.702052 2.444658 5.077274 2.415039 6.502467 1.404167 2.843287 0.000000 4.131975 7.751165 6.796908 4.421948 5.239446 6.825771 8.158931 9.018355 2.444734 5.028870 2.414170 6.465172 2.842048 1.404220 2.467770 0.000000 4.659007 8.612845 7.634711 5.320522 5.411064 7.816034 8.796916 9.981162 1.385816 5.576608 2.800106 7.057663 2.462047 2.462981 1.430790 1.431110 0.000000 2.439182 4.855893 3.412731 3.786834 2.974295 5.216153 4.817471 6.139246 6.649484 1.102974 3.131815 2.203978 3.550824 4.067525 4.702631 5.101926 5.381851 0.000000 2.469954 4.225730 2.582569 3.025874 3.762529 4.292311 4.792326 5.318704 6.660318 1.101056 3.144326 2.202232 4.148947 3.480164 5.170101 4.651314 5.393283 1.827640 0.000000 2.950091 2.760075 2.138580 3.613138 2.884784 3.737523 2.279548 4.077835 8.749102 2.200136 4.660953 1.112173 5.302763 5.598386 6.669234 6.905436 7.384253 2.661467 3.111223 0.000000 3.842849 3.593065 2.082545 4.533147 4.227067 4.685506 3.678239 4.468679 8.966009 2.149616 5.192799 1.108300 5.862681 5.936394 7.088626 7.148772 7.671299 2.445874 2.672305 1.791801 0.000000 2.908994 6.884124 6.109379 4.353394 2.634267 6.592115 6.494895 8.431107 4.623320 3.911255 2.178507 5.080144 1.095294 3.459421 2.182833 3.936461 3.462223 3.435482 4.451241 4.973191 5.676082 0.000000 2.954305 5.809422 4.980124 2.613381 4.443364 4.787555 6.464326 6.968682 4.622476 3.804747 2.178445 5.000266 3.459186 1.094500 3.936784 2.181890 3.461970 4.329895 3.297915 5.515806 5.812871 4.349800 0.000000 4.970232 9.099698 8.176237 6.110236 5.075753 8.573321 8.900358 10.597811 2.688201 5.875886 3.411860 7.258661 2.166714 3.938897 1.095717 3.461707 2.192120 5.355505 6.064123 7.344306 7.777377 2.513828 5.032152 0.000000 4.995765 8.311083 7.364079 5.015351 6.214315 7.270770 8.876674 9.468642 2.688160 5.802022 3.410842 7.199722 3.937665 2.166246 3.461643 1.095726 2.192390 5.968001 5.268397 7.721358 7.874599 5.031863 2.512206 4.369366 0.000000 6.622482 10.661678 9.653290 7.381866 7.132244 9.889094 10.744797 12.054967 1.016467 7.473948 4.790067 8.966051 4.055299 4.556426 2.659461 3.372088 2.099075 7.101451 7.332100 9.248773 9.491174 4.785078 5.519298 2.468973 3.702042 0.000000 6.629597 10.401242 9.388535 7.044698 7.482351 9.463395 10.736415 11.673737 1.016473 7.450420 4.789265 8.946580 4.555343 4.054924 3.371777 2.658909 2.098815 7.293082 7.082237 9.369877 9.522604 5.519690 4.783161 3.702046 2.468243 1.741924 0.000000 2.751034 2.337464 2.772798 1.432730 3.604040 1.084259 3.082732 3.597984 8.073765 3.473913 4.182011 3.382146 5.383385 4.424608 6.553161 5.793879 6.745927 4.478161 3.603095 3.442083 4.443059 5.580724 3.824628 7.500362 6.297379 8.812935 8.428583 0.000000 C8H11NO6S2 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 0 270.2186999999999 AuxInfo=1/0/N:15,16,13,14,12,10,17,11,9,4,5,6,7,8,3,1,2/E:(1,2)(3,4)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.1,11.1,13.1,14.1/rA:28SSOO1O1OO1O1NCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s2;;s1;s1;s3s10;s11;s11;s13;s14;s9s15s16;s10;s10;s12;s12;s13;s14;s15;s16;s9;s9;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1086727 0.1586410 0.1530349 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= 8778 NPrTT= 43753 LenC2= 7386 LenP2D= 22934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.27D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1611.24037375448 -1610.51580142200 0.724572332481 -1610.58757625010 -0.071774828100 -1610.25443121145 0.333145038649 -1612.08149549124 -1.827064279792 -1611.96045182884 0.121043662398 -1612.14375171676 -0.183299887920 -1612.20709386506 -0.063342148296 -1612.20963530336 -0.002541438304 -1612.21190826054 -0.002272957179 -1612.21221118928 -0.000302928739 -1612.21221937281 -0.000008183528 -1612.21222539511 -0.000006022298 -1612.21238445390 -0.000159058793 -1612.21238155847 0.000002895428 -1612.21238482417 -0.000003265700 -1612.21238480791 0.000000016264 -1612.21238500094 -0.000000193037 -1612.21238501080 -0.000000009850 -1612.21238501162 -0.000000000823 -1612.21238501174 -0.000000000121 -1612.21238501174 -0.000000000002 -1612.21238501176 -0.000000000023 -1612.21238501 23 1.606446353544e+03 -6.858560034736e+03 2.111707706170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810786. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.13D-14 1.15D-09 XBig12= 6.01D+02 1.41D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.13D-14 1.15D-09 XBig12= 3.62D+02 3.75D+00. 84 vectors produced by pass 2 Test12= 1.13D-14 1.15D-09 XBig12= 1.52D+00 2.04D-01. 84 vectors produced by pass 3 Test12= 1.13D-14 1.15D-09 XBig12= 2.84D-03 1.02D-02. 75 vectors produced by pass 4 Test12= 1.13D-14 1.15D-09 XBig12= 6.25D-07 7.83D-05. 14 vectors produced by pass 5 Test12= 1.13D-14 1.15D-09 XBig12= 9.11D-11 8.27D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.15D-09 XBig12= 1.84D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.616 1.205 151.468 -3.034 -5.370 108.016 478.254 -8.681 409.385 -13.720 -41.916 252.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1575.400S Fri Jun 9 16:23:25 2017 -88.33175 -88.31422 -18.80525 -18.79354 -18.79189 -18.79140 -18.78859 -18.78511 -14.05134 -9.99933 -9.98494 -9.98111 -9.97370 -9.95628 -9.95566 -9.94540 -9.94510 -7.92051 -7.90638 -5.94013 -5.93946 -5.93793 -5.92662 -5.92437 -5.92302 -1.02220 -0.98800 -0.93111 -0.91939 -0.90943 -0.89635 -0.88630 -0.81570 -0.75626 -0.72338 -0.72207 -0.66660 -0.62222 -0.60482 -0.59078 -0.57255 -0.52370 -0.51843 -0.51288 -0.49810 -0.46736 -0.45492 -0.45108 -0.44081 -0.43446 -0.42728 -0.42403 -0.41844 -0.41120 -0.39760 -0.38680 -0.38507 -0.35538 -0.34825 -0.34013 -0.32376 -0.28705 -0.28081 -0.27690 -0.27616 -0.27088 -0.26599 -0.26329 -0.26176 -0.25682 -0.25049 -0.24548 -0.22085 -0.13794 -0.10329 -0.08516 -0.07939 -0.07251 -0.03585 -0.02527 -0.02098 -0.01369 0.02493 0.03208 0.05909 0.06459 0.06782 0.06989 0.08021 0.09419 0.12338 0.12419 0.12742 0.13995 0.14587 0.15831 0.17089 0.18448 0.19314 0.20154 0.22704 0.24388 0.25460 0.25683 0.27126 0.27471 0.28740 0.30372 0.30560 0.31312 0.31375 0.32506 0.34298 0.34847 0.35418 0.35760 0.37415 0.37737 0.38544 0.39987 0.41465 0.42666 0.43228 0.45257 0.45552 0.46892 0.48290 0.48658 0.51071 0.54104 0.56061 0.56633 0.57814 0.58511 0.58817 0.61502 0.61912 0.62664 0.63268 0.63758 0.65499 0.67889 0.68667 0.70489 0.71671 0.72490 0.75509 0.75834 0.76591 0.77306 0.77795 0.81350 0.83635 0.84241 0.85352 0.86580 0.87371 0.90353 0.91875 0.92713 0.94935 0.95930 0.97383 0.99864 1.00268 1.02684 1.05599 1.07575 1.09898 1.12676 1.13689 1.15784 1.18761 1.24018 1.30033 1.34475 1.35512 1.39168 1.43046 1.44232 1.45589 1.63636 1.73713 4.99683 5.01511 5.04172 5.05866 5.13089 5.17407 7.12804 7.36902 22.23773 22.43286 22.49693 22.53111 22.57501 22.58760 22.66391 22.73177 31.45082 41.37292 41.39031 41.40652 41.41015 41.47597 41.52986 191.32359 191.61625 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 S S O O O O O O N C C C C C C C C H H H H H H H H H H H 0.874622 1.191579 -0.389573 -0.600255 -0.516017 -0.545246 -0.497335 -0.469280 -0.682495 -0.501933 -0.067876 -0.290822 -0.243060 -0.203235 -0.384013 -0.386173 0.514347 0.261135 0.287593 0.293235 0.253829 0.286006 0.287845 0.236978 0.237811 0.320401 0.320893 0.411038 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 S S O O O O O O N C C C C C C C C 0.874622 1.191579 -0.389573 -0.600255 -0.516017 -0.134208 -0.497335 -0.469280 -0.041201 0.046795 -0.067876 0.256242 0.042946 0.084610 -0.147035 -0.148362 0.514347 0.00000 -5.72275028e+00 5.84411215e-01 1.89118795e+00 2.70615818e+02 1.20523328e+00 1.51467665e+02 -3.03387893e+00 -5.36994158e+00 1.08015755e+02 -7.8863 -1.4735 -0.0013 -0.0013 0.0009 10.6213 25.8243 33.9439 43.2174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7024 33.9386 43.1514 49.6673 81.6170 123.0156 130.0598 144.3559 164.5814 204.6777 221.2365 235.7098 249.5582 287.5949 289.5922 309.1661 334.5984 345.9654 371.0715 375.6221 403.4473 411.0792 420.5477 421.9819 456.9118 459.3548 500.4078 516.6820 539.7042 613.0067 621.7531 645.0911 708.9075 750.6080 807.5526 818.4298 822.0921 836.3290 859.9383 886.2350 908.4946 926.0706 953.7853 965.3245 970.8543 980.2449 996.3908 1022.4784 1048.6337 1050.4513 1133.0859 1155.5892 1185.5727 1203.7564 1262.5504 1300.6958 1327.3935 1336.5732 1378.2207 1399.2152 1400.6210 1436.9424 1445.6813 1490.7259 1581.9707 1614.1176 1651.3479 2147.9260 2951.5162 3015.5797 3048.8468 3137.8442 3140.0394 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