Gaussian 09 GINC-KIMIK2125 CBGUSER 000097794 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.16879999999986 0 1 AuxInfo=1/0/N:7,8,9,11,10,12,15,17,16,18,5,6,13,14,19,20,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;;;s9s13;s10s14;s11s13;s12s14;s1s3s13;s2s4s14;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2781.inp" -scrdir="/scratch/" chk=000097794.chk nprocshared=8 mem=31GB #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 000097794 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 18 19 31 20 32 19 20 7 9 11 8 10 12 8 21 22 15 23 16 24 17 25 18 26 15 17 19 16 18 20 27 28 29 30 1.3627 0.981 1.3626 0.981 1.2287 1.2286 1.4546 1.3946 1.3949 1.4734 1.3854 1.3855 1.354 1.0865 1.0868 1.3948 1.086 1.3948 1.0852 1.3948 1.0876 1.3949 1.0868 1.395 1.395 1.4542 1.395 1.395 1.4543 1.0869 1.0871 1.0864 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 7 7 9 8 8 10 5 5 8 6 6 7 5 5 15 6 6 16 5 5 17 6 6 18 15 15 17 16 16 18 9 9 13 10 10 14 11 11 13 12 12 14 1 1 3 2 2 4 1 2 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 32 9 11 11 10 12 12 8 21 21 7 22 22 15 23 23 16 24 24 17 25 25 18 26 26 17 19 19 18 20 20 13 27 27 14 28 28 13 29 29 14 30 30 3 13 13 4 14 14 111.8144 111.8089 119.9988 119.9981 120.0031 119.3134 119.3197 121.367 125.2115 114.3177 120.4609 125.1922 114.0943 120.7054 120.0042 122.6861 117.295 119.3153 123.2128 117.4563 120.0018 121.0434 118.9547 119.3196 121.5405 119.1398 119.9917 120.0003 120.008 119.9855 120.0054 120.0091 120.0017 118.9486 121.0491 120.0108 118.9411 121.0474 119.9975 117.5045 122.498 120.0018 117.4989 122.4993 121.6645 111.965 126.3705 121.6731 111.9636 126.3634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 31 31 32 32 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 21 21 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 17 17 19 19 15 15 19 19 15 15 17 17 18 18 20 20 16 16 20 20 16 16 18 18 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 19 19 20 20 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 3 13 4 14 8 21 8 21 15 23 15 23 17 25 17 25 7 22 7 22 16 24 16 24 18 26 18 26 6 22 6 22 13 27 13 27 14 28 14 28 13 29 13 29 14 30 14 30 9 27 9 27 11 29 11 29 1 3 1 3 10 28 10 28 12 30 12 30 2 4 2 4 -0.0073 -179.9971 -0.002 -179.9955 -19.9963 161.1529 160.0483 -18.8024 -179.9468 -1.3808 0.0086 178.5746 179.9479 -0.13 -0.0074 179.9146 -20.0008 161.0328 160.0482 -18.9182 -179.9495 -1.4213 0.0005 178.5286 179.9537 -0.1372 0.0038 179.9129 179.066 -2.0314 -2.149 176.7536 -0.0099 179.6932 -178.6518 1.0513 -0.0028 179.6891 -178.6151 1.0768 0.0075 179.9725 -179.9161 0.0488 -0.0057 179.9735 -179.9171 0.0622 0.01 -179.6867 -179.9876 0.3156 -0.0088 -179.972 179.9888 0.0257 179.9836 -0.0056 -0.014 179.9968 0.0008 -179.6845 -179.991 0.3238 0.0035 -179.9747 179.9952 0.0171 179.9823 -0.0108 -0.0095 179.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8232 LenP2D= 26760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.55D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00910 0.01371 0.01372 0.01648 0.01883 0.01892 0.01931 0.01932 0.01936 0.02048 0.02104 0.02151 0.02154 0.02156 0.02156 0.02156 0.02156 0.02158 0.02159 0.02162 0.02181 0.02184 0.02186 0.02190 0.02220 0.02246 0.02649 0.05590 0.14028 0.15766 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16015 0.16155 0.16343 0.21979 0.22001 0.22027 0.22186 0.22726 0.22957 0.23310 0.23962 0.24440 0.25000 0.25000 0.25000 0.25006 0.25061 0.26558 0.28943 0.34229 0.35085 0.35130 0.35165 0.35197 0.35218 0.35229 0.35250 0.35277 0.35360 0.35435 0.36401 0.37698 0.37795 0.42191 0.42363 0.42643 0.42972 0.43160 0.45218 0.46467 0.46488 0.46563 0.46599 0.46910 0.48040 0.51189 0.51348 0.51836 0.52408 0.54768 0.90087 0.91658 RFO step: Lambda=-2.37845156D-07. 1 2 3 0.00101730 0.00000109 0.00000000 0.00000078 0.00000046 0.00000046 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 R33 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.65813 1.87934 2.65814 1.87935 2.37346 2.37346 2.77479 2.70067 2.69692 2.77493 2.70061 2.69685 2.59354 2.07698 2.07698 2.64953 2.06883 2.64956 2.06880 2.65582 2.07234 2.65585 2.07232 2.68750 2.68100 2.80354 2.68749 2.68100 2.80354 2.06918 2.06919 2.06599 2.06600 1.89472 1.89470 2.15561 2.06946 2.05811 2.15553 2.06941 2.05824 2.20983 2.00212 2.07123 2.20980 2.00207 2.07131 2.10984 2.09665 2.07670 2.10977 2.09670 2.07671 2.11975 2.07736 2.08608 2.11968 2.07742 2.08609 2.08510 2.06495 2.13314 2.08512 2.06494 2.13312 2.10197 2.11395 2.06727 2.10195 2.11398 2.06725 2.09161 2.11024 2.08134 2.09161 2.11026 2.08132 2.11923 1.96573 2.19823 2.11922 1.96573 2.19824 0.00012 3.14151 -0.00003 -3.14158 -0.00432 3.13733 3.13744 -0.00409 3.14143 -0.00051 -0.00033 3.14091 -3.14141 -0.00002 0.00034 -3.14146 0.00452 -3.13741 -3.13718 0.00407 -3.14103 0.00120 0.00068 -3.14028 3.14097 -0.00038 -0.00073 3.14111 -3.14150 0.00045 0.00003 -3.14121 0.00010 3.14151 -3.14114 0.00027 -0.00016 -3.14156 3.14080 -0.00060 -0.00013 3.14150 -3.14151 0.00011 0.00027 -3.14136 -3.14157 -0.00001 0.00012 -3.14129 3.14159 0.00017 -0.00011 3.14145 -3.14157 -0.00001 -3.14123 0.00015 0.00023 -3.14157 -0.00032 3.14108 3.14151 -0.00028 0.00026 -3.14130 -3.14157 0.00005 -3.14146 0.00018 0.00037 -3.14117 -0.00016 0.00002 -0.00016 0.00002 0.00013 0.00013 -0.00002 0.00002 0.00002 -0.00006 0.00004 0.00005 0.00004 0.00000 0.00000 -0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00052 0.00008 -0.00052 0.00008 0.00021 0.00020 -0.00001 0.00006 0.00003 -0.00018 0.00013 0.00009 0.00004 -0.00002 -0.00002 -0.00003 0.00002 -0.00006 0.00004 0.00001 0.00004 -0.00001 0.00006 0.00004 -0.00002 0.00027 0.00005 -0.00004 0.00029 0.00001 0.00000 0.00002 0.00002 0.00012 0.00012 0.00018 -0.00019 0.00000 0.00034 -0.00021 -0.00013 0.00001 -0.00012 0.00011 0.00008 -0.00014 0.00005 -0.00001 -0.00009 0.00010 0.00006 -0.00009 0.00003 0.00003 0.00000 -0.00003 0.00012 -0.00004 -0.00008 0.00010 -0.00017 0.00007 0.00010 -0.00016 0.00006 -0.00005 0.00007 -0.00003 -0.00005 0.00006 -0.00001 -0.00008 0.00017 -0.00009 -0.00010 0.00019 -0.00008 0.00019 0.00011 -0.00030 0.00020 0.00011 -0.00031 0.00012 -0.00006 0.00002 0.00008 0.00166 0.00169 0.00172 0.00175 0.00011 0.00021 0.00005 0.00014 -0.00011 0.00001 -0.00005 0.00007 -0.00085 -0.00074 -0.00071 -0.00060 -0.00009 -0.00027 -0.00023 -0.00041 0.00013 0.00007 0.00026 0.00020 -0.00030 -0.00042 -0.00034 -0.00045 -0.00003 -0.00006 -0.00012 -0.00015 0.00005 -0.00013 0.00023 0.00005 0.00003 -0.00005 -0.00009 -0.00016 -0.00010 -0.00015 -0.00004 -0.00009 0.00001 0.00004 -0.00010 -0.00007 -0.00001 0.00007 0.00010 0.00018 0.00010 -0.00009 -0.00001 -0.00019 0.00012 0.00029 -0.00014 0.00004 -0.00009 -0.00005 0.00017 0.00022 0.00003 0.00009 -0.00023 -0.00017 -0.00022 -0.00003 -0.00023 -0.00002 0.00006 0.00006 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00005 0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00001 -0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00010 0.00012 -0.00015 0.00014 0.00001 -0.00020 0.00020 0.00000 -0.00013 0.00023 -0.00010 -0.00017 0.00027 -0.00010 0.00002 -0.00016 0.00014 0.00003 -0.00020 0.00017 -0.00003 -0.00006 0.00009 -0.00002 -0.00008 0.00010 0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00003 -0.00004 0.00014 -0.00010 -0.00003 0.00012 -0.00010 0.00000 0.00005 -0.00005 0.00001 0.00003 -0.00003 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 -0.00058 0.00058 0.00029 -0.00036 0.00110 0.00102 0.00091 0.00084 -0.00004 0.00007 0.00014 0.00025 0.00005 0.00009 -0.00012 -0.00009 -0.00128 -0.00123 -0.00139 -0.00133 -0.00022 -0.00039 -0.00012 -0.00029 0.00025 0.00020 0.00015 0.00010 0.00012 0.00006 0.00019 0.00014 -0.00005 0.00010 -0.00015 -0.00001 0.00000 0.00011 0.00016 0.00028 0.00000 0.00006 -0.00003 0.00002 -0.00007 -0.00003 -0.00002 0.00002 -0.00007 -0.00022 0.00008 -0.00007 0.00010 0.00004 -0.00006 -0.00012 -0.00077 0.00044 -0.00062 0.00060 0.00010 -0.00002 0.00018 0.00007 -0.00006 -0.00009 -0.00015 -0.00018 0.00018 -0.00051 0.00026 -0.00042 -0.00074 0.00005 -0.00075 0.00005 0.00027 0.00026 -0.00004 0.00006 0.00006 -0.00020 0.00012 0.00015 0.00007 0.00000 0.00000 -0.00005 0.00002 -0.00008 0.00005 -0.00001 0.00002 -0.00003 0.00005 0.00003 -0.00002 0.00022 0.00004 -0.00002 0.00024 -0.00001 -0.00001 0.00002 0.00002 0.00022 0.00024 0.00003 -0.00005 0.00002 0.00014 -0.00001 -0.00013 -0.00012 0.00010 0.00001 -0.00009 0.00014 -0.00005 0.00001 -0.00025 0.00024 0.00008 -0.00028 0.00020 0.00000 -0.00006 0.00006 0.00010 -0.00012 0.00003 0.00014 -0.00017 0.00003 0.00012 -0.00016 0.00004 -0.00009 0.00021 -0.00013 -0.00007 0.00018 -0.00011 -0.00008 0.00022 -0.00014 -0.00010 0.00022 -0.00012 0.00018 0.00016 -0.00035 0.00020 0.00016 -0.00035 -0.00046 0.00052 0.00031 -0.00028 0.00275 0.00271 0.00263 0.00259 0.00007 0.00027 0.00019 0.00039 -0.00005 0.00009 -0.00017 -0.00002 -0.00213 -0.00197 -0.00210 -0.00193 -0.00032 -0.00066 -0.00035 -0.00070 0.00038 0.00027 0.00041 0.00031 -0.00019 -0.00036 -0.00014 -0.00031 -0.00008 0.00004 -0.00028 -0.00016 0.00005 -0.00001 0.00039 0.00033 0.00003 0.00001 -0.00012 -0.00014 -0.00016 -0.00018 -0.00006 -0.00007 -0.00006 -0.00018 -0.00002 -0.00013 0.00009 0.00011 0.00004 0.00006 -0.00067 0.00036 -0.00063 0.00040 0.00021 0.00027 0.00005 0.00011 -0.00015 -0.00014 0.00002 0.00004 0.00020 -0.00042 0.00003 -0.00059 2.65739 1.87940 2.65739 1.87940 2.37372 2.37372 2.77476 2.70072 2.69699 2.77473 2.70073 2.69699 2.59361 2.07698 2.07698 2.64948 2.06885 2.64948 2.06886 2.65581 2.07236 2.65582 2.07236 2.68753 2.68098 2.80376 2.68753 2.68097 2.80377 2.06918 2.06918 2.06602 2.06601 1.89494 1.89494 2.15564 2.06942 2.05813 2.15567 2.06940 2.05811 2.20971 2.00223 2.07125 2.20972 2.00221 2.07126 2.10985 2.09640 2.07694 2.10985 2.09642 2.07691 2.11975 2.07730 2.08613 2.11977 2.07730 2.08611 2.08524 2.06479 2.13316 2.08524 2.06478 2.13316 2.10188 2.11416 2.06714 2.10188 2.11416 2.06714 2.09153 2.11046 2.08120 2.09151 2.11048 2.08120 2.11941 1.96589 2.19788 2.11941 1.96589 2.19788 -0.00034 -3.14115 0.00028 3.14133 -0.00157 3.14004 3.14007 -0.00150 3.14150 -0.00024 -0.00014 3.14130 -3.14146 0.00007 0.00017 -3.14148 0.00239 -3.13938 -3.13928 0.00213 -3.14135 0.00054 0.00032 -3.14098 3.14135 -0.00011 -0.00032 3.14141 3.14150 0.00009 -0.00011 -3.14152 0.00003 3.14155 -3.14142 0.00011 -0.00012 -3.14157 3.14119 -0.00027 -0.00010 3.14151 3.14155 -0.00002 0.00011 -3.14154 3.14156 -0.00008 0.00005 -3.14147 3.14157 0.00004 -0.00002 3.14156 -3.14153 0.00005 3.14128 0.00051 -0.00040 -3.14117 -0.00011 3.14136 3.14155 -0.00017 0.00011 -3.14143 -3.14155 0.00009 -3.14126 -0.00023 0.00040 3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000028 0.006588 0.001017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.945224e-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 R33 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 18 19 31 20 32 19 20 7 9 11 8 10 12 8 21 22 15 23 16 24 17 25 18 26 15 17 19 16 18 20 27 28 29 30 1.4066 0.9945 1.4066 0.9945 1.256 1.256 1.4684 1.4291 1.4272 1.4684 1.4291 1.4271 1.3724 1.0991 1.0991 1.4021 1.0948 1.4021 1.0948 1.4054 1.0966 1.4054 1.0966 1.4222 1.4187 1.4836 1.4222 1.4187 1.4836 1.095 1.095 1.0933 1.0933 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 19 20 7 7 9 8 8 10 5 5 8 6 6 7 5 5 15 6 6 16 5 5 17 6 6 18 15 15 17 16 16 18 9 9 13 10 10 14 11 11 13 12 12 14 1 1 3 2 2 4 1 2 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 32 9 11 11 10 12 12 8 21 21 7 22 22 15 23 23 16 24 24 17 25 25 18 26 26 17 19 19 18 20 20 13 27 27 14 28 28 13 29 29 14 30 30 3 13 13 4 14 14 108.5592 108.5583 123.5072 118.5716 117.9212 123.5031 118.5685 117.9284 126.6139 114.7131 118.6729 126.6124 114.7101 118.6774 120.8847 120.1295 118.9859 120.881 120.1323 118.9867 121.4527 119.0238 119.5235 121.4484 119.0275 119.524 119.4673 118.313 122.2198 119.4688 118.3124 122.2189 120.4339 121.1202 118.4459 120.4331 121.122 118.445 119.8403 120.9078 119.2518 119.8403 120.9091 119.2506 121.4227 112.6279 125.9494 121.4221 112.6282 125.9496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 31 31 32 32 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 5 5 21 21 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 17 17 19 19 15 15 19 19 15 15 17 17 18 18 20 20 16 16 20 20 16 16 18 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 19 19 20 20 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 3 13 4 14 8 21 8 21 15 23 15 23 17 25 17 25 7 22 7 22 16 24 16 24 18 26 18 26 6 22 6 22 13 27 13 27 14 28 14 28 13 29 13 29 14 30 14 30 9 27 9 27 11 29 11 29 1 3 1 3 10 28 10 28 12 30 12 30 2 4 2 0.0066 -180.0049 -0.002 180.0009 -0.2478 179.7559 179.7618 -0.2345 179.9907 -0.0294 -0.0188 179.9611 -179.9895 -0.0014 0.0195 -179.9924 0.2592 -179.7604 -179.7474 0.233 -179.9678 0.0687 0.0388 -179.9247 179.9643 -0.0217 -0.0419 179.9721 180.0056 0.0259 0.0017 -179.978 0.006 179.9954 -179.9741 0.0153 -0.0094 -179.9981 179.9545 -0.0342 -0.0072 179.9946 180.0047 0.0065 0.0154 -179.9864 180.0014 -0.0005 0.0068 -179.9829 179.9996 0.0099 -0.0062 179.992 -179.9987 -0.0005 180.0207 0.0085 0.0133 -179.9988 -0.0181 179.9709 179.9952 -0.0158 0.0151 -179.983 -179.9987 0.0031 -179.9925 0.0105 0.0211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:7,8,9,11,10,12,15,17,16,18,5,6,13,14,19,20,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;;;s9s13;s10s14;s11s13;s12s14;s1s3s13;s2s4s14;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.653674 0.000000 2.263745 13.508622 0.000000 13.507828 2.263702 13.650144 0.000000 4.918927 8.761182 5.069967 8.669543 0.000000 8.779510 4.900595 8.688875 5.051350 3.870072 0.000000 6.335765 7.368374 6.502818 7.217498 1.454626 2.510774 0.000000 7.368816 6.335615 7.218072 6.502632 2.494127 1.473430 1.354030 0.000000 4.750120 9.251270 4.280736 9.402800 1.394641 4.423571 2.467705 2.961730 0.000000 9.250586 4.750204 9.402587 4.280741 4.404283 1.385396 2.961162 2.467607 5.209269 0.000000 4.056815 9.766948 4.806809 9.484031 1.394909 4.962247 2.467927 3.714410 2.415859 5.269645 0.000000 9.767395 4.056881 9.484942 4.806828 4.945586 1.385460 3.714095 2.467741 5.270416 2.415987 6.106396 0.000000 2.335438 11.475596 2.396541 11.456132 2.789769 6.591994 4.244395 5.145614 2.416060 7.184859 2.416036 7.533734 0.000000 11.475360 2.335387 11.456551 2.396476 6.573173 2.770852 5.145175 4.244281 7.185337 2.416193 7.533216 2.416116 9.334984 0.000000 3.632263 10.632510 2.888588 10.791321 2.415819 5.814266 3.746824 4.347359 1.394848 6.576324 2.789672 6.627633 1.394954 8.578797 0.000000 10.631697 3.632311 10.791111 2.888638 5.794882 2.399374 4.346724 3.746602 6.576347 1.394797 6.626723 2.789664 8.578264 1.395030 7.953019 0.000000 2.662190 11.084136 3.622909 10.862166 2.416001 6.233938 3.746978 4.891318 2.789744 6.624250 1.394823 7.310064 1.395010 8.872220 2.416079 7.994721 0.000000 11.084405 2.662183 10.863062 3.622836 6.216372 2.399567 4.890935 3.746829 6.625016 2.789835 7.309854 1.394896 8.872634 1.394970 7.995623 2.416034 8.571684 0.000000 1.362740 12.903234 1.228660 12.909230 4.243980 8.029293 5.698606 6.573246 3.746659 8.636634 3.746709 8.931051 1.454211 10.780308 2.467631 10.030558 2.467775 10.285265 0.000000 12.902951 1.362638 12.909702 1.228606 8.010408 4.225124 6.572855 5.698553 8.637177 3.746840 8.930498 3.746848 10.780318 1.454272 10.031154 2.467813 10.284805 2.467807 12.227737 0.000000 6.671409 7.330192 7.146380 6.870185 2.144310 2.767254 1.086500 2.122612 3.385134 2.701458 2.632933 4.093814 4.794999 5.034746 4.544880 4.021952 4.016065 5.063466 6.225131 6.385715 0.000000 7.335677 6.667619 6.875330 7.143071 2.759683 2.158611 2.125415 1.086808 2.706482 3.383250 4.098709 2.629242 5.040074 4.791667 4.027093 4.542181 5.068798 4.012360 6.390968 6.221726 3.090028 0.000000 5.705490 8.724598 4.917724 9.054101 2.181781 4.084885 2.730495 2.714938 1.085970 5.031497 3.417188 4.740218 3.381074 6.779397 2.124662 6.326515 3.874678 6.097553 4.591307 8.213987 3.764748 2.145962 0.000000 8.721249 5.706168 9.050730 4.919477 4.063434 2.178080 2.711565 2.727481 5.028190 1.085211 4.737007 3.415621 6.775949 3.381654 6.323220 2.125781 6.094209 3.874099 8.210478 4.592546 2.139941 3.760900 5.032420 0.000000 4.669768 9.648854 5.742191 9.175074 2.166378 5.045313 2.702993 4.020896 3.408342 5.113991 1.087558 6.257047 3.394494 7.395137 3.877101 6.390709 2.144081 7.337597 4.610313 8.727768 2.427805 4.624720 4.332339 4.470825 0.000000 9.646408 4.672035 9.173265 5.743191 5.027634 2.162425 4.017292 2.699401 5.111656 3.406609 6.253911 1.086845 7.392675 3.395170 6.388688 3.876421 7.334763 2.145556 8.725459 4.611731 4.617192 2.420720 4.470514 4.328116 6.549169 0.000000 4.034353 11.125222 2.628820 11.429442 3.393523 6.434353 4.609630 4.995714 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8.982857 1.094967 8.647830 3.436466 10.918401 2.669501 4.625540 5.617038 7.527808 2.498645 6.762997 5.009068 9.812436 0.000000 2.418068 12.219608 4.015570 11.712986 3.463982 7.203139 4.668014 5.947888 3.923611 7.474789 2.179189 8.431833 2.173451 9.858385 3.441093 8.839251 1.093277 9.668680 2.760435 11.260585 4.708100 6.234264 5.018224 6.768343 2.507423 8.522128 4.331569 9.252252 0.000000 12.219701 2.418019 11.713151 4.015527 7.203114 3.463932 5.947887 4.668031 7.474931 3.923633 8.431851 2.179220 9.858502 2.173436 8.839392 3.441095 9.668722 1.093278 11.260720 2.760391 6.234148 4.708075 6.768532 5.018233 8.522092 2.507466 9.252401 4.331550 10.604339 0.000000 0.994507 15.005082 2.381456 14.785894 6.020333 9.930538 7.456982 8.516819 5.686989 10.483329 5.178078 10.954791 3.257035 12.738861 4.446903 11.881648 3.773279 12.305142 1.964209 14.196406 7.796389 8.439436 6.597271 9.921872 5.818617 10.771864 4.591814 12.420021 3.382268 13.114431 0.000000 15.005065 0.994507 14.785964 2.381438 9.930437 6.020238 8.516767 7.456960 10.483396 5.686991 10.954728 5.178084 12.738884 3.257036 11.881704 4.446891 12.305086 3.773266 14.196441 1.964205 8.439262 7.796325 9.921996 6.597270 10.771739 5.818618 12.420090 4.591771 13.114317 3.382223 15.949946 0.000000 1.7738342 0.0842469 0.0804271 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8131 LenP2D= 26393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.67D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -916.283434795963 -916.400671504881 -0.117236708918 -916.479021398558 -0.078349893677 -915.919109253696 0.559912144862 -916.604513819064 -0.685404565369 -916.650728226129 -0.046214407064 -916.652310298815 -0.001582072686 -916.652370012541 -0.000059713726 -916.652383992523 -0.000013979982 -916.652298260006 0.000085732517 -916.652298144067 0.000000115940 -916.652298510214 -0.000000366148 -916.652298539010 -0.000000028796 -916.652298563938 -0.000000024928 -916.652298564303 -0.000000000366 -916.652298564361 -0.000000000057 -916.652298564385 -0.000000000025 -916.652298564 17 9.136514780902e+02 -4.739509546966e+03 1.609778701717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 4160749568 MDV= 3843044691 LenX= 3843044691 LenY= 3842994074 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35665528e-02 -2.01358588e-03 -4.04701339e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007139749 0.030037499 -0.011315290 -0.007109112 -0.030020928 -0.011312282 0.020090213 -0.037395231 0.012899030 -0.020059644 0.037373191 0.012891130 -0.025102891 -0.001657454 -0.000026862 0.049404193 -0.001024241 -0.000155876 0.004434306 0.005744884 0.000133963 -0.015018656 -0.004811249 0.000397364 0.016162025 -0.017057020 0.005293992 -0.021467707 0.021581003 0.006845521 0.009345894 0.010660918 -0.001836165 -0.015844418 -0.013928575 -0.003423615 0.005193937 0.003847134 -0.001982715 -0.004829229 -0.003778546 -0.001965470 -0.008362779 -0.014314080 0.004939606 0.007235313 0.015725465 0.005476023 -0.008920321 0.018518018 -0.006773215 0.007737075 -0.019722479 -0.007214369 -0.009495897 0.005623079 -0.001345791 0.009437148 -0.005578531 -0.001337840 -0.005686431 0.006852024 -0.002065663 0.005582681 -0.006621611 -0.002027267 -0.006528123 -0.001357273 0.001441018 0.006812237 0.001362362 0.001371927 -0.004528356 0.003958349 -0.001295762 0.004718443 -0.003981864 -0.001291107 0.006483515 -0.002913120 0.001062756 -0.006624807 0.002769032 0.000996790 0.007701120 -0.000657404 -0.000107702 -0.007842314 0.000772223 -0.000078730 0.009570643 -0.003529863 0.000904955 -0.009627804 0.003524289 0.000901646 0.049404193 0.012243429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -916.672944434086 -916.673020364886 -0.000075930800 -916.673019270730 0.000001094156 -916.673127911066 -0.000108640336 -916.673127345135 0.000000565931 -916.673128243257 -0.000000898122 -916.673128308162 -0.000000064905 -916.673128314972 -0.000000006809 -916.673128315137 -0.000000000166 -916.673128315247 -0.000000000110 -916.673128315250 -0.000000000003 -916.673128315 11 9.122643714870e+02 -4.687514638480e+03 1.584526684296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 4160749568 MDV= 3843044691 LenX= 3843044691 LenY= 3842994074 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.813585 -18.813584 -18.768254 -18.768251 -10.041477 -10.041472 -9.943516 -9.943513 -9.938760 -9.938756 -9.931317 -9.930860 -9.927926 -9.927920 -9.927651 -9.927643 -9.926469 -9.926467 -9.926351 -9.926349 -1.018050 -1.018048 -0.937346 -0.937345 -0.807424 -0.802537 -0.754604 -0.725293 -0.697945 -0.697546 -0.683850 -0.631647 -0.599150 -0.583298 -0.572909 -0.549856 -0.537345 -0.520148 -0.493640 -0.486836 -0.454025 -0.450636 -0.426038 -0.423923 -0.412635 -0.411352 -0.403007 -0.402880 -0.401246 -0.398052 -0.393551 -0.391075 -0.364099 -0.357067 -0.356856 -0.345060 -0.339901 -0.339512 -0.329628 -0.318155 -0.310569 -0.297631 -0.280002 -0.278102 -0.259643 -0.248339 -0.248151 -0.238062 -0.237945 -0.209403 -0.122617 -0.087001 -0.059711 -0.055978 -0.044823 0.001955 0.031107 0.035714 0.036141 0.071376 0.078678 0.082362 0.095158 0.102832 0.105780 0.133674 0.134838 0.139352 0.141495 0.146020 0.147945 0.164698 0.170774 0.172988 0.182790 0.192515 0.199298 0.207540 0.217722 0.238646 0.242507 0.247991 0.248897 0.252293 0.257680 0.260023 0.261870 0.273705 0.278474 0.288021 0.298829 0.302392 0.311599 0.314635 0.330093 0.330774 0.331479 0.341430 0.343633 0.344375 0.362249 0.367807 0.368837 0.373104 0.377289 0.381484 0.384303 0.386107 0.390041 0.399686 0.409221 0.418898 0.419026 0.421337 0.424944 0.426663 0.435183 0.445449 0.461764 0.465026 0.467289 0.472329 0.494788 0.499732 0.500406 0.537335 0.543493 0.567294 0.567313 0.591526 0.593882 0.610798 0.623891 0.639763 0.644808 0.649179 0.649899 0.651418 0.658268 0.689539 0.696281 0.699001 0.730657 0.752525 0.786735 0.787078 0.798069 0.801417 0.815646 0.825268 0.831824 0.840889 0.866298 0.900224 0.915436 0.937252 0.945011 0.945158 0.951298 0.958154 1.003124 1.023802 1.038483 1.038631 1.054138 1.067722 1.078499 1.087935 1.120981 1.151437 1.212332 1.227947 1.246283 1.268230 1.329866 1.340352 1.360347 1.444604 1.465682 1.491773 1.572694 1.573696 1.718155 1.720223 22.227364 22.363617 22.454809 22.463533 22.513219 22.551003 22.556523 22.557814 22.622460 22.628942 22.681126 22.725688 22.731562 22.745967 22.761879 22.783894 41.455730 41.455915 41.539406 41.539868 29.116273 29.116273 29.117216 29.117216 15.956442 15.956982 15.954796 15.955064 15.953807 15.954156 15.952471 15.954867 15.953859 15.954225 15.953861 15.954474 15.954001 15.954150 15.954324 15.954361 2.505041 2.505086 2.847425 2.847475 1.502294 1.508238 1.573437 1.646824 1.611835 1.618595 1.674841 1.680926 1.849997 1.473683 1.462635 1.767994 1.598453 1.394033 1.245727 1.425412 1.524808 1.506251 1.351997 2.026750 1.336544 2.293252 1.472717 1.479801 1.757553 1.584782 1.207120 1.316247 1.525169 1.109936 1.740572 1.090841 2.050729 1.964875 1.579533 1.482310 1.432358 1.229750 2.304947 2.313302 1.353578 1.163045 1.166618 2.463439 2.462823 1.361771 1.587597 1.878647 1.422544 1.396851 1.860510 1.927973 1.786676 1.576784 1.582044 1.162363 1.161512 1.279534 1.794387 1.301449 1.770080 1.620166 1.804841 1.773311 1.852912 1.429050 1.546852 1.611753 1.523324 2.041155 1.183432 1.320381 1.122468 1.688082 1.709163 1.258389 1.392975 1.245021 1.979859 1.298483 1.407882 1.346427 1.398681 1.796857 1.292663 1.386955 1.397702 1.555499 1.127061 1.312377 1.634983 2.344719 1.346695 1.488202 1.847524 2.031053 2.003164 1.916152 2.029603 1.699561 1.536684 1.757258 1.892028 1.441361 1.740216 1.888123 2.152424 2.442478 2.194039 1.471581 1.486148 1.984916 2.456323 1.819841 1.514750 2.819554 2.133474 1.570935 1.521015 1.539241 2.602366 2.411774 2.378783 2.667621 2.650988 2.529693 2.757601 3.221576 3.303449 2.241242 2.053975 2.101383 2.681215 2.673301 2.808945 2.031139 2.545420 2.524973 2.127025 2.498974 2.624790 2.621785 2.364191 2.552608 2.688658 3.000717 2.926861 2.614230 2.364024 2.895247 2.901952 2.915152 2.929170 2.816559 2.988050 2.825530 2.987412 2.993698 3.050271 3.084139 2.921729 2.921197 2.760495 2.837185 2.965581 2.876920 2.719029 2.697288 2.679006 2.988762 2.806499 2.812433 2.773053 2.906291 2.925078 2.895688 4.834746 4.825997 5.173143 5.166612 57.412960 57.409361 57.408409 57.407455 57.402436 57.407489 57.406991 57.407385 57.396061 57.392542 57.393678 57.399214 57.399954 57.395174 57.381081 57.382969 105.853861 105.853819 105.841408 105.841334 9.122643714870D+02 PT2092.300S 2017-06-21T20:33:26.000+02:00 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 32 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.433563 -0.433364 -0.241321 -0.240986 0.523846 0.523975 -0.324738 -0.327078 -0.394386 -0.393372 -0.410654 -0.410882 0.237008 0.236990 -0.387408 -0.389418 -0.337402 -0.338656 0.109740 0.109437 0.232169 0.230687 0.241905 0.243737 0.244760 0.246875 0.273689 0.273823 0.280434 0.280572 0.386726 0.386853 0.00000 -10.04147 -9.94352 -9.94351 -9.93876 -9.93876 -9.93132 -9.93086 -9.92793 -9.92792 -9.92765 -9.92764 -9.92647 -9.92647 -9.92635 -9.92635 -1.01805 -1.01805 -0.93735 -0.93734 -0.80742 -0.80254 -0.75460 -0.72529 -0.69794 -0.69755 -0.68385 -0.63165 -0.59915 -0.58330 -0.57291 -0.54986 -0.53734 -0.52015 -0.49364 -0.48684 -0.45402 -0.45064 -0.42604 -0.42392 -0.41264 -0.41135 -0.40301 -0.40288 -0.40125 -0.39805 -0.39355 -0.39107 -0.36410 -0.35707 -0.35686 -0.34506 -0.33990 -0.33951 -0.32963 -0.31816 -0.31057 -0.29763 -0.28000 -0.27810 -0.25964 -0.24834 -0.24815 -0.23806 -0.23794 -0.20940 -0.12262 -0.08700 -0.05971 -0.05598 -0.04482 0.00195 0.03111 0.03571 0.03614 0.07138 0.07868 0.08236 0.09516 0.10283 0.10578 0.13367 0.13484 0.13935 0.14149 0.14602 0.14795 0.16470 0.17077 0.17299 0.18279 0.19252 0.19930 0.20754 0.21772 0.23865 0.24251 0.24799 0.24890 0.25229 0.25768 0.26002 0.26187 0.27371 0.27847 0.28802 0.29883 0.30239 0.31160 0.31464 0.33009 0.33077 0.33148 0.34143 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13236 0.85939 0.95245 0.89304 1.02676 1.14781 1.27065 0.25089 0.38670 0.52159 1.13236 0.85939 0.95245 0.89304 1.02676 1.14781 1.27065 0.25088 0.38670 0.52159 1.13254 0.85916 0.97586 0.85772 1.24853 1.10200 1.02237 0.39271 0.27914 0.38037 1.13254 0.85916 0.97586 0.85772 1.24853 1.10199 1.02237 0.39272 0.27914 0.38037 1.17441 0.81390 0.76091 0.42049 0.91507 0.92282 0.75046 -0.13732 -0.35260 0.20624 1.17441 0.81390 0.76091 0.42048 0.91506 0.92284 0.75046 -0.13731 -0.35260 0.20624 1.17438 0.81389 0.75186 0.56426 0.91313 0.94330 0.75219 0.01968 0.14199 0.24396 1.17438 0.81389 0.75186 0.56429 0.91311 0.94329 0.75218 0.01972 0.14199 0.24396 1.17436 0.81399 0.74969 0.56817 0.92930 0.92712 0.76118 0.09909 0.11904 0.24103 1.17436 0.81399 0.74969 0.56817 0.92930 0.92713 0.76119 0.09910 0.11902 0.24103 1.17438 0.81400 0.75109 0.56639 0.92618 0.92953 0.75624 0.08235 0.14620 0.25203 1.17438 0.81400 0.75109 0.56638 0.92618 0.92954 0.75625 0.08235 0.14620 0.25203 1.17434 0.81398 0.75529 0.44305 0.88258 0.93096 0.80059 -0.06238 -0.22337 0.23759 1.17434 0.81398 0.75529 0.44304 0.88258 0.93096 0.80059 -0.06238 -0.22338 0.23759 1.17440 0.81396 0.75342 0.57727 0.92733 0.94729 0.72972 0.07265 0.14905 0.21880 1.17440 0.81396 0.75342 0.57728 0.92733 0.94729 0.72971 0.07265 0.14906 0.21880 1.17440 0.81397 0.75268 0.58463 0.93755 0.93853 0.73012 0.06639 0.12286 0.21840 1.17440 0.81397 0.75268 0.58464 0.93755 0.93852 0.73011 0.06640 0.12286 0.21839 1.17464 0.81384 0.80556 0.24056 0.91188 0.80209 0.72663 0.14262 0.09637 0.17983 1.17464 0.81384 0.80556 0.24056 0.91187 0.80209 0.72663 0.14262 0.09637 0.17983 0.51738 0.26111 0.51738 0.26112 0.51715 0.25418 0.51715 0.25417 0.51527 0.25168 0.51527 0.25166 0.51014 0.21817 0.51013 0.21817 0.51137 0.21241 0.51137 0.21241 0.47229 0.14237 0.47229 0.14237 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 32 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.441634 -0.441638 -0.250386 -0.250387 0.525621 0.525628 -0.318649 -0.318671 -0.382973 -0.382975 -0.398390 -0.398400 0.247375 0.247384 -0.363891 -0.363903 -0.339531 -0.339535 0.105985 0.105986 0.221506 0.221505 0.228670 0.228679 0.233049 0.233064 0.271692 0.271694 0.276218 0.276220 0.385342 0.385343 0.00000 -1.25671447e-04 -1.39596170e-05 1.53143172e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 0.0000 0.0004 0.0005 -122.4945 -109.7541 -120.7694 24.4820 -0.0060 0.0023 -4.8218 7.9186 -3.0967 24.4820 -0.0060 0.0023 -0.1457 0.0407 9.0732 -0.0448 0.0406 3.1640 -0.0446 0.0160 2.7391 -0.6104 -12640.2880 -793.5283 -126.5903 1585.2891 -1.0375 34.2099 -0.0447 0.1540 -0.0471 -2845.5081 -2473.6700 -178.4767 -0.4177 0.2007 -18.1275 0 -916.6731283 4.44E-9 5.91E-5 -3.5849116,5.8872567,-2.3023451,18.2017792,-0.0044617,0.0016918 C01 [X(C16H12O4)] -0.0001257 -0.000014 0.0001531 @ -0.000101784 -0.000127411 -0.000008093 0.000104077 0.000130793 0.000001547 0.000042167 -0.000123917 -0.000008727 -0.000041142 0.000123720 0.000004982 -0.000060476 -0.000015282 0.000010215 0.000152474 0.000011436 -0.000006305 0.000055414 0.000046426 -0.000014621 -0.000094988 -0.000045776 0.000015927 0.000077125 -0.000020466 -0.000011338 -0.000119701 0.000023563 -0.000002524 0.000044093 0.000004222 0.000010498 -0.000089472 -0.000002755 0.000000824 -0.000031672 0.000019482 -0.000006468 0.000029633 -0.000020187 0.000001473 -0.000043130 -0.000033490 0.000000322 0.000054166 0.000035918 -0.000002930 -0.000033210 0.000022683 -0.000001335 0.000041773 -0.000029012 -0.000002171 0.000060339 0.000265291 0.000026101 -0.000065279 -0.000266962 -0.000010210 -0.000009999 -0.000002112 -0.000023221 0.000016241 0.000004389 0.000004702 -0.000026196 0.000012814 -0.000001592 0.000030833 -0.000008382 0.000018275 -0.000012464 0.000000242 0.000002481 0.000016934 -0.000004339 0.000005345 0.000021063 0.000011240 -0.000001231 -0.000018680 -0.000011055 -0.000000165 0.000022891 -0.000007956 -0.000001010 -0.000020684 0.000007598 0.000000032 0.000016814 -0.000002125 -0.000000556 -0.000017157 0.000001408 -0.000000227 256.16879999999986 AuxInfo=1/0/N:7,8,9,11,10,12,15,17,16,18,5,6,13,14,19,20,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;;;s9s13;s10s14;s11s13;s12s14;s1s3s13;s2s4s14;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000097794 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:7,8,9,11,10,12,15,17,16,18,5,6,13,14,19,20,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;;;s9s13;s10s14;s11s13;s12s14;s1s3s13;s2s4s14;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7540.inp" -scrdir="/scratch/" chk=000097794-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 000097794 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000265 0.000059 0.011496 0.002402 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.212679e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.0504546921 224 528 224 70 70 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 32 32 32 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 0 256.16879999999986 AuxInfo=1/0/N:7,8,9,11,10,12,15,17,16,18,5,6,13,14,19,20,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;;;s9s13;s10s14;s11s13;s12s14;s1s3s13;s2s4s14;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.067045 0.000000 2.323400 13.807186 0.000000 13.807107 2.323400 13.935178 0.000000 5.076792 8.990257 5.156196 8.841131 0.000000 8.990349 5.076702 8.841258 5.156107 3.913572 0.000000 6.497774 7.593510 6.608266 7.373393 1.468358 2.538457 0.000000 7.593554 6.497756 7.373450 6.608246 2.538408 1.468430 1.372440 0.000000 4.856427 9.507838 4.306126 9.674423 1.429132 4.545174 2.552526 3.077170 0.000000 9.507765 4.856439 9.674396 4.306131 4.545040 1.429100 3.077110 2.552511 5.484951 0.000000 4.188289 10.050747 4.884426 9.636127 1.427152 5.023993 2.489433 3.789925 2.447300 5.354571 0.000000 10.050796 4.188295 9.636218 4.884438 5.023936 1.427111 3.789904 2.489420 5.354657 2.447332 6.264008 0.000000 2.405274 11.783153 2.442598 11.696782 2.856046 6.722263 4.323392 5.285569 2.451205 7.397322 2.443803 7.702855 0.000000 11.783118 2.405284 11.696814 2.442598 6.722151 2.855949 5.285513 4.323368 7.397365 2.451208 7.702788 2.443816 9.558950 0.000000 3.713552 10.904119 2.904976 11.063656 2.462783 5.944938 3.827720 4.476527 1.402069 6.842884 2.817694 6.740076 1.422162 8.798475 0.000000 10.904056 3.713554 11.063655 2.904964 5.944821 2.462725 4.476483 3.827717 6.842911 1.402086 6.740001 2.817731 8.798450 1.422159 8.215683 0.000000 2.782907 11.386348 3.712103 11.034802 2.470841 6.325076 3.793101 5.000737 2.830402 6.744147 1.405399 7.489784 1.418726 9.062363 2.453652 8.135148 0.000000 11.386388 2.782896 11.034903 3.712092 6.325012 2.470769 5.000712 3.793094 6.744241 2.830423 7.489770 1.405417 9.062428 1.418724 8.135232 2.453666 8.769611 0.000000 1.406621 13.234768 1.255980 13.180019 4.338950 8.187130 5.806708 6.739484 3.790520 8.880884 3.818897 9.123145 1.483569 11.030958 2.494974 10.282013 2.541292 10.497232 0.000000 13.234721 1.406628 13.180048 1.255981 8.187012 4.338851 6.739426 5.806682 8.880925 3.790521 9.123068 3.818902 11.030951 1.483567 10.282035 2.494963 10.497155 2.541277 12.505692 0.000000 6.808997 7.575161 7.254565 7.019295 2.171059 2.783831 1.099089 2.130519 3.489605 2.769485 2.622827 4.188654 4.859087 5.184676 4.633837 4.132937 4.027212 5.199955 6.322521 6.559464 0.000000 7.575323 6.808934 7.019466 7.254509 2.783891 2.171088 2.130569 1.099090 2.769658 3.489574 4.188764 2.622757 5.184847 4.859025 4.133097 4.633808 5.200089 4.027160 6.559639 6.322456 3.100135 0.000000 5.824374 8.932357 4.955128 9.344006 2.193549 4.197077 2.803026 2.802409 1.094777 5.349063 3.446886 4.744131 3.436206 6.974834 2.156847 6.623114 3.925079 6.149471 4.651348 8.445728 3.876965 2.131530 0.000000 8.932229 5.824384 9.343916 4.955140 4.196910 2.193540 2.802333 2.803000 5.349010 1.094765 4.744009 3.446899 6.974736 3.436204 6.623028 2.156862 6.149331 3.925086 8.445629 4.651350 2.131357 3.876933 5.434770 0.000000 4.827459 9.915801 5.844505 9.253248 2.181290 5.058431 2.681919 4.054226 3.441574 5.087712 1.096635 6.411217 3.435890 7.521179 3.914329 6.411979 2.167190 7.512886 4.704971 8.873887 2.342165 4.691251 4.356740 4.298153 0.000000 9.915907 4.827458 9.253398 5.844505 5.058416 2.181283 4.054225 2.681917 5.087842 3.441595 6.411254 1.096623 7.521299 3.435894 6.412107 3.914353 7.512949 2.167201 8.874021 4.704967 4.691169 2.342106 4.298312 4.356743 6.736117 0.000000 4.052203 11.430810 2.567674 11.774711 3.461334 6.619664 4.727910 5.170169 2.179830 7.644105 3.912421 7.242525 2.169099 9.440552 1.094966 8.982859 3.436462 8.647916 2.669532 10.918431 5.617048 4.625666 2.498590 7.527719 5.009043 6.763119 0.000000 11.430736 4.052182 11.774700 2.567637 6.619560 3.461298 5.170147 4.727927 7.644134 2.179864 7.242456 3.912458 9.440523 2.169087 8.982856 1.094967 8.647830 3.436465 10.918400 2.669500 4.625539 5.617038 7.527808 2.498644 6.762997 5.009067 9.812436 0.000000 2.418068 12.219607 4.015570 11.712985 3.463982 7.203139 4.668014 5.947888 3.923611 7.474789 2.179188 8.431833 2.173450 9.858384 3.441093 8.839250 1.093276 9.668680 2.760435 11.260584 4.708099 6.234264 5.018224 6.768343 2.507422 8.522128 4.331569 9.252251 0.000000 12.219701 2.418019 11.713151 4.015527 7.203113 3.463931 5.947886 4.668031 7.474931 3.923634 8.431852 2.179220 9.858502 2.173437 8.839391 3.441095 9.668722 1.093278 11.260719 2.760391 6.234149 4.708075 6.768532 5.018233 8.522092 2.507465 9.252401 4.331550 10.604338 0.000000 0.994506 15.005081 2.381456 14.785893 6.020333 9.930538 7.456982 8.516819 5.686988 10.483328 5.178078 10.954792 3.257035 12.738861 4.446904 11.881648 3.773278 12.305142 1.964210 14.196406 7.796389 8.439436 6.597271 9.921871 5.818617 10.771864 4.591813 12.420020 3.382268 13.114431 0.000000 15.005065 0.994507 14.785965 2.381438 9.930437 6.020238 8.516767 7.456960 10.483396 5.686991 10.954728 5.178084 12.738884 3.257036 11.881704 4.446891 12.305086 3.773266 14.196441 1.964206 8.439263 7.796326 9.921997 6.597271 10.771739 5.818618 12.420091 4.591772 13.114317 3.382223 15.949946 0.000000 C16H12O4 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 0 256.16879999999986 AuxInfo=1/0/N:7,8,9,11,10,12,15,17,16,18,5,6,13,14,19,20,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s5;s6s7;s5;s6;s5;s6;;;s9s13;s10s14;s11s13;s12s14;s1s3s13;s2s4s14;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7738341 0.0842469 0.0804271 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= 10440 NPrTT= 54412 LenC2= 8131 LenP2D= 26393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.67D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 205 205 205 205 205 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -916.316173604556 -916.422667617012 -0.106494012456 -916.477664831197 -0.054997214185 -915.976137839114 0.501526992084 -916.637170711810 -0.661032872696 -916.670708017782 -0.033537305972 -916.672869323155 -0.002161305374 -916.672997608923 -0.000128285767 -916.673014412560 -0.000016803637 -916.673126562643 -0.000112150083 -916.673126432776 0.000000129868 -916.673126886801 -0.000000454026 -916.673126968040 -0.000000081239 -916.673126974050 -0.000000006009 -916.673126975479 -0.000000001429 -916.673126975602 -0.000000000124 -916.673126975605 -0.000000000002 -916.673126975633 -0.000000000029 -916.673126976 18 9.122643754104e+02 -4.687514637157e+03 1.584526680079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237520. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.09D-14 1.01D-09 XBig12= 2.20D+03 4.41D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.09D-14 1.01D-09 XBig12= 3.41D+02 4.26D+00. 96 vectors produced by pass 2 Test12= 1.09D-14 1.01D-09 XBig12= 1.96D+00 1.45D-01. 96 vectors produced by pass 3 Test12= 1.09D-14 1.01D-09 XBig12= 2.19D-03 4.68D-03. 85 vectors produced by pass 4 Test12= 1.09D-14 1.01D-09 XBig12= 3.43D-07 7.13D-05. 18 vectors produced by pass 5 Test12= 1.09D-14 1.01D-09 XBig12= 1.71D-11 4.40D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.01D-09 XBig12= 2.10D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 489 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 522.532 -3.747 179.984 0.025 0.022 70.955 971.396 -8.028 432.223 -0.022 0.086 104.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1921.300S 2017-06-21T20:42:00.000+02:00 -18.81358 -18.81358 -18.76825 -18.76825 -10.04148 -10.04147 -9.94352 -9.94351 -9.93876 -9.93876 -9.93132 -9.93086 -9.92793 -9.92792 -9.92765 -9.92764 -9.92647 -9.92647 -9.92635 -9.92635 -1.01805 -1.01805 -0.93735 -0.93734 -0.80742 -0.80254 -0.75460 -0.72529 -0.69794 -0.69755 -0.68385 -0.63165 -0.59915 -0.58330 -0.57291 -0.54986 -0.53734 -0.52015 -0.49364 -0.48684 -0.45402 -0.45064 -0.42604 -0.42392 -0.41264 -0.41135 -0.40301 -0.40288 -0.40125 -0.39805 -0.39355 -0.39107 -0.36410 -0.35707 -0.35686 -0.34506 -0.33990 -0.33951 -0.32963 -0.31816 -0.31057 -0.29763 -0.28000 -0.27810 -0.25964 -0.24834 -0.24815 -0.23806 -0.23794 -0.20940 -0.12262 -0.08700 -0.05971 -0.05598 -0.04482 0.00195 0.03111 0.03571 0.03614 0.07138 0.07868 0.08236 0.09516 0.10283 0.10578 0.13367 0.13484 0.13935 0.14149 0.14602 0.14795 0.16470 0.17077 0.17299 0.18279 0.19251 0.19930 0.20754 0.21772 0.23864 0.24251 0.24799 0.24890 0.25229 0.25768 0.26002 0.26187 0.27371 0.27847 0.28802 0.29883 0.30239 0.31160 0.31463 0.33009 0.33077 0.33148 0.34143 0.34363 0.34438 0.36225 0.36781 0.36884 0.37310 0.37729 0.38148 0.38430 0.38611 0.39004 0.39969 0.40922 0.41890 0.41903 0.42134 0.42494 0.42666 0.43518 0.44545 0.46176 0.46503 0.46729 0.47233 0.49479 0.49973 0.50041 0.53734 0.54349 0.56729 0.56731 0.59153 0.59388 0.61080 0.62389 0.63976 0.64481 0.64918 0.64990 0.65142 0.65827 0.68954 0.69628 0.69900 0.73066 0.75253 0.78674 0.78708 0.79807 0.80142 0.81565 0.82527 0.83182 0.84089 0.86630 0.90022 0.91543 0.93725 0.94501 0.94516 0.95130 0.95815 1.00312 1.02380 1.03848 1.03863 1.05414 1.06772 1.07850 1.08793 1.12098 1.15144 1.21233 1.22795 1.24628 1.26823 1.32986 1.34035 1.36034 1.44460 1.46568 1.49177 1.57269 1.57370 1.71815 1.72022 22.22736 22.36362 22.45481 22.46353 22.51322 22.55100 22.55652 22.55781 22.62246 22.62894 22.68113 22.72569 22.73156 22.74597 22.76188 22.78389 41.45573 41.45592 41.53941 41.53987 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 32 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.441636 -0.441639 -0.250387 -0.250387 0.525620 0.525627 -0.318650 -0.318673 -0.382964 -0.382966 -0.398394 -0.398403 0.247376 0.247384 -0.363897 -0.363909 -0.339527 -0.339531 0.105986 0.105988 0.221507 0.221506 0.228667 0.228676 0.233049 0.233065 0.271694 0.271696 0.276217 0.276219 0.385343 0.385343 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 O O O O C C C C C C C C C C C C C C C C -0.056293 -0.056296 -0.250387 -0.250387 0.525620 0.525627 -0.097143 -0.097167 -0.154297 -0.154290 -0.165345 -0.165339 0.247376 0.247384 -0.092203 -0.092213 -0.063309 -0.063312 0.105986 0.105988 0.00000 -1.28057031e-04 1.36691257e-05 -1.53886699e-04 5.22531673e+02 -3.74691735e+00 1.79984145e+02 2.46334224e-02 2.16949418e-02 7.09549866e+01 -3.6732 -0.0007 -0.0005 0.0007 3.2787 5.9418 22.0492 25.1414 44.5732 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 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|A|A|A 22.0491 25.1414 44.5732 57.3766 75.0721 75.4275 130.0821 144.0898 152.6461 168.8386 197.9093 281.1272 281.5388 324.1873 343.7115 406.5463 407.5502 423.4316 440.8227 470.5109 495.1144 506.3064 523.4434 568.7161 586.8876 592.2400 604.9496 629.7002 635.4935 683.6598 689.4871 711.5373 741.0257 753.1512 774.2379 825.1606 841.3108 850.2411 854.8722 868.1768 868.6753 913.5102 976.5369 991.6566 996.3263 997.6591 997.8638 999.6437 1001.7713 1020.3059 1021.4763 1119.6605 1121.7037 1149.4371 1149.5396 1197.7697 1201.0753 1204.8168 1250.5615 1291.8324 1301.1805 1320.1145 1323.1927 1323.2025 1331.9471 1380.5668 1396.2203 1423.3125 1425.1089 1494.7154 1509.7417 1561.2260 1565.6097 1607.8478 1619.9718 1635.1509 1638.0148 1648.1780 3095.9461 3106.5069 3129.7185 3129.9959 3141.5820 3141.7251 3164.1047 3164.1417 3179.2466 3179.3012 3533.3560 3533.4433 4.8345 7.9848 7.0590 6.0436 6.9839 6.2839 8.4440 6.1624 2.7461 7.8696 6.2396 5.4737 3.0962 4.6113 8.5458 2.8535 2.7982 6.4544 6.1560 2.6850 6.7641 4.7171 2.6843 5.3075 1.2178 1.2528 4.7552 7.1465 7.0830 3.5226 3.3111 5.1079 5.3443 3.4070 4.2616 5.7042 1.5284 1.2689 1.3604 4.1690 1.7350 2.1476 1.2176 1.4016 1.3774 4.7129 1.3765 4.5571 1.2736 2.7198 2.8268 1.3973 1.4739 1.6769 1.6477 1.1751 1.2528 2.4412 1.4184 2.0801 1.4094 1.9542 2.2804 2.8232 1.3476 4.5049 3.4159 4.1594 3.6549 2.5021 2.8126 7.2153 6.4280 5.5492 6.2471 6.9873 8.5566 6.3060 1.0921 1.0861 1.0901 1.0900 1.0876 1.0877 1.0965 1.0965 1.0949 1.0950 1.0642 1.0642 0.0014 0.0030 0.0083 0.0117 0.0232 0.0211 0.0842 0.0754 0.0377 0.1322 0.1440 0.2549 0.1446 0.2855 0.5948 0.2779 0.2738 0.6818 0.7048 0.3502 0.9770 0.7124 0.4333 1.0114 0.2471 0.2589 1.0253 1.6696 1.6854 0.9701 0.9274 1.5237 1.7291 1.1386 1.5051 2.2883 0.6374 0.5404 0.5858 1.8514 0.7714 1.0559 0.6841 0.8121 0.8056 2.7638 0.8076 2.6830 0.7530 1.6682 1.7378 1.0321 1.0927 1.3054 1.2829 0.9933 1.0648 2.0879 1.3070 2.0453 1.4059 2.0066 2.3524 2.9123 1.4085 5.0588 3.9234 4.9646 4.3734 3.2936 3.7772 10.3618 9.2831 8.4523 9.6593 11.0071 13.5266 10.0928 6.1672 6.1752 6.2913 6.2915 6.3244 6.3254 6.4677 6.4682 6.5207 6.5211 7.8276 7.8282 1.1271 0.2309 0.4267 0.0000 0.0003 1.5079 0.0000 0.0607 0.0000 0.0000 3.8727 0.0000 0.0000 7.5131 34.6295 0.0945 0.0000 0.0000 5.7310 0.0000 0.0000 16.6378 100.9259 70.1756 0.0001 138.1318 0.0000 0.0000 0.5797 0.0000 171.6997 43.6584 0.0000 0.0000 13.5511 0.2189 0.0000 0.7836 0.0000 0.0924 84.7050 0.0000 56.2699 0.0002 4.8288 543.6673 0.1455 0.0022 12.1689 405.7143 0.0004 14.7963 0.0001 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