Gaussian 09 GINC-KIMIK2023 CBGUSER 000216818 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 331.0667999999998 0 1 AuxInfo=1/0/N:9,10,15,16,17,18,21,22,11,12,19,20,13,14,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.1,20.1/rA:32ClClOOO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s3;s4s9;;;s3s5s11;s4s6s12;s11;s12;s7s11;s8s12;s1s15;s2s16;s7s19;s8s20;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20400.inp" -scrdir="/scratch/" chk=000216818.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216818 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 15 15 16 16 17 18 19 20 21 22 19 20 9 13 10 14 13 14 17 21 18 22 10 23 24 25 26 13 15 17 14 16 18 19 27 20 28 29 30 21 22 31 32 1.7099 1.7099 1.4563 1.3843 1.4563 1.3842 1.2084 1.2084 1.3555 1.3572 1.3555 1.3572 1.5238 1.1052 1.1102 1.1052 1.1102 1.4785 1.4019 1.4136 1.4785 1.4019 1.4136 1.3966 1.0954 1.3966 1.0954 1.102 1.102 1.4083 1.4083 1.0991 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 10 17 18 3 3 3 10 10 23 4 4 4 9 9 25 13 13 15 14 14 16 3 3 5 4 4 6 11 11 19 12 12 20 7 7 11 8 8 12 1 1 15 2 2 16 7 7 19 8 8 20 3 4 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 14 21 22 10 23 24 23 24 24 9 25 26 25 26 26 15 17 17 16 18 18 5 11 11 6 12 12 19 27 27 20 28 28 11 29 29 12 30 30 15 21 21 16 22 22 19 31 31 20 32 32 117.5384 117.5386 118.6419 118.6419 108.2219 102.3177 110.3658 112.9755 111.9995 110.5054 108.2223 102.3122 110.3622 112.9759 112.0007 110.5117 122.1523 118.5973 119.2481 122.1534 118.5959 119.2484 121.6227 110.0935 128.2658 121.6261 110.0979 128.2581 117.9238 120.6391 121.4371 117.9236 120.6391 121.4373 122.3043 116.8183 120.8774 122.3041 116.8193 120.8766 120.1227 119.6794 120.1979 120.1225 119.6795 120.198 121.6832 116.7628 121.554 121.6832 116.7629 121.5539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 14 14 14 10 10 21 21 17 17 22 22 18 18 3 3 3 23 23 23 24 24 24 15 15 17 17 13 13 17 17 13 13 15 15 16 16 18 18 14 14 18 18 14 14 16 16 11 11 27 27 12 12 28 28 1 1 15 15 2 2 16 16 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 9 9 9 13 13 10 10 10 14 14 17 17 21 21 18 18 22 22 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 23 24 5 11 9 25 26 6 12 11 29 19 31 12 30 20 32 4 25 26 4 25 26 4 25 26 3 5 3 5 19 27 19 27 7 29 7 29 4 6 4 6 20 28 20 28 8 30 8 30 1 21 1 21 2 22 2 22 7 31 7 31 8 32 8 32 100.1136 -140.3804 -22.7662 5.4433 -175.9793 100.093 -140.4031 -22.7862 5.4393 -175.9827 0.2143 -179.719 -0.0546 179.8934 0.2137 -179.7188 -0.054 179.8944 -110.0429 137.4114 11.8351 137.4051 24.8594 -100.7169 11.8386 -100.7071 133.7165 4.0045 -177.5384 -176.5534 1.9037 179.7479 -0.2 0.3093 -179.6386 -179.8065 0.1241 -0.3478 179.5828 3.9752 -177.5669 -176.5808 1.8771 179.75 -0.1974 0.3095 -179.6379 -179.8082 0.1217 -0.3477 179.5822 179.8963 -0.1607 -0.1563 179.7867 179.8959 -0.1609 -0.1571 179.7861 179.9747 0.0293 0.0315 -179.914 179.9747 0.0287 0.0313 -179.9147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 192 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= 12880 NPrTT= 65470 LenC2= 10323 LenP2D= 32230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.27D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00360 0.00426 0.00866 0.00955 0.01589 0.01720 0.01731 0.01948 0.02009 0.02030 0.02046 0.02068 0.02074 0.02093 0.02146 0.02197 0.02211 0.02301 0.02596 0.02854 0.03153 0.03512 0.05370 0.05659 0.05767 0.06149 0.06609 0.07849 0.11124 0.11513 0.12665 0.13180 0.15518 0.15843 0.15856 0.15977 0.16006 0.16017 0.18360 0.20430 0.21820 0.22932 0.23247 0.23398 0.23453 0.23562 0.24194 0.24526 0.24757 0.24933 0.25028 0.25552 0.26016 0.27331 0.28311 0.30524 0.31814 0.32577 0.32702 0.32750 0.33171 0.33453 0.33469 0.33624 0.33795 0.33989 0.34193 0.34409 0.34755 0.35415 0.36927 0.38026 0.40371 0.40703 0.43030 0.43849 0.43958 0.44150 0.44611 0.45588 0.45807 0.50767 0.51792 0.52237 0.52654 0.52999 0.54570 0.79064 1.00567 RFO step: Lambda=-8.08142606D-08. 1 2 3 0.00222969 0.00000107 0.00000000 0.00000055 0.00000005 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 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 A51 A52 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 3.43266 3.43174 2.80969 2.65232 2.79875 2.64094 2.36635 2.36802 2.57559 2.58001 2.57612 2.58041 2.87702 2.08259 2.08547 2.09059 2.08685 2.82026 2.67961 2.68345 2.81796 2.68307 2.68170 2.65460 2.06368 2.65495 2.06761 2.06807 2.06836 2.67078 2.67108 2.06890 2.06896 2.04463 2.04627 2.06068 2.05887 1.92120 1.83455 1.90741 1.92597 1.93747 1.93455 1.84995 1.91369 1.90912 1.93461 1.95804 1.89778 2.13770 2.07196 2.07352 2.12982 2.07605 2.07732 2.16319 1.94121 2.17875 2.15152 1.93239 2.19928 2.05260 2.10223 2.12836 2.04746 2.10748 2.12824 2.14824 2.03987 2.09508 2.14794 2.03987 2.09537 2.09258 2.08655 2.10406 2.09348 2.08351 2.10620 2.12728 2.04146 2.11444 2.12857 2.04073 2.11388 1.72242 -2.48679 -0.40969 0.05861 -3.09140 3.13820 -1.05592 1.02370 0.01305 -3.12813 -0.00113 3.14119 -0.00073 3.13986 -0.00015 3.14152 -0.00093 3.14050 -1.21916 2.98871 0.86348 3.04695 0.97163 -1.15360 0.89506 -1.18026 2.97770 0.01253 -3.13757 -3.13309 -0.00001 3.13775 -0.00379 0.00019 -3.14135 -3.13632 0.00453 0.00140 -3.14094 -0.02051 3.12151 3.11922 -0.02194 3.13752 -0.00653 -0.00221 3.13693 -3.13802 0.00349 0.00177 -3.13991 3.14000 -0.00195 -0.00165 3.13959 -3.13985 0.00122 0.00423 -3.13789 -3.13964 0.00301 0.00231 -3.13824 3.14145 0.00003 0.00039 -3.14104 -0.00002 0.00000 -0.00002 0.00001 -0.00004 -0.00003 0.00003 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0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00025 0.00016 0.00001 -0.00003 -0.00015 0.00015 0.00015 0.00012 -0.00021 -0.00004 -0.00006 0.00008 0.00016 0.00016 -0.00024 -0.00010 -0.00004 0.00003 0.00001 0.00004 -0.00006 0.00002 -0.00011 -0.00001 0.00012 -0.00009 -0.00001 0.00010 0.00000 -0.00002 0.00002 -0.00005 0.00009 -0.00005 -0.00002 -0.00001 0.00004 0.00001 0.00005 -0.00006 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00003 -0.00004 0.00000 0.00006 -0.00006 0.00069 0.00083 0.00094 -0.00021 -0.00062 0.00077 0.00097 0.00100 -0.00070 -0.00041 0.00031 -0.00024 0.00028 0.00036 0.00012 0.00043 0.00008 0.00036 -0.00079 -0.00094 -0.00077 -0.00096 -0.00111 -0.00093 -0.00084 -0.00099 -0.00081 -0.00101 -0.00143 -0.00088 -0.00130 0.00047 0.00041 0.00034 0.00028 -0.00075 -0.00019 -0.00062 -0.00006 0.00013 0.00042 -0.00002 0.00028 -0.00013 -0.00047 0.00001 -0.00033 -0.00002 -0.00034 -0.00016 -0.00048 0.00024 0.00021 0.00030 0.00027 0.00022 0.00018 0.00056 0.00052 -0.00058 -0.00066 -0.00054 -0.00062 -0.00027 -0.00057 -0.00023 -0.00053 3.43260 3.43174 2.80955 2.65238 2.79853 2.64084 2.36640 2.36807 2.57561 2.58001 2.57618 2.58039 2.87704 2.08260 2.08551 2.09062 2.08687 2.82025 2.67964 2.68345 2.81802 2.68309 2.68169 2.65462 2.06367 2.65496 2.06759 2.06806 2.06836 2.67077 2.67108 2.06889 2.06896 2.04488 2.04643 2.06069 2.05884 1.92105 1.83471 1.90756 1.92609 1.93726 1.93451 1.84989 1.91377 1.90928 1.93477 1.95780 1.89769 2.13766 2.07199 2.07353 2.12986 2.07598 2.07734 2.16308 1.94120 2.17888 2.15143 1.93237 2.19938 2.05260 2.10221 2.12838 2.04741 2.10757 2.12820 2.14821 2.03985 2.09512 2.14795 2.03992 2.09531 2.09261 2.08653 2.10404 2.09345 2.08349 2.10624 2.12729 2.04149 2.11440 2.12858 2.04079 2.11382 1.72311 -2.48595 -0.40875 0.05840 -3.09202 3.13897 -1.05494 1.02470 0.01235 -3.12854 -0.00082 3.14095 -0.00045 3.14021 -0.00004 -3.14124 -0.00086 3.14086 -1.21995 2.98777 0.86272 3.04599 0.97052 -1.15453 0.89422 -1.18125 2.97689 0.01151 -3.13900 -3.13397 -0.00130 3.13822 -0.00338 0.00053 -3.14107 -3.13707 0.00434 0.00077 -3.14100 -0.02039 3.12193 3.11920 -0.02166 3.13738 -0.00700 -0.00221 3.13659 -3.13805 0.00315 0.00161 -3.14039 3.14024 -0.00174 -0.00135 3.13986 -3.13963 0.00139 0.00479 -3.13737 -3.14021 0.00235 0.00176 -3.13886 3.14118 -0.00054 0.00016 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.008883 0.002229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.688169e-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 2 3 3 4 4 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 15 15 16 16 17 18 19 20 21 22 19 20 9 13 10 14 13 14 17 21 18 22 10 23 24 25 26 13 15 17 14 16 18 19 27 20 28 29 30 21 22 31 32 1.8165 1.816 1.4868 1.4035 1.481 1.3975 1.2522 1.2531 1.3629 1.3653 1.3632 1.3655 1.5225 1.1021 1.1036 1.1063 1.1043 1.4924 1.418 1.42 1.4912 1.4198 1.4191 1.4048 1.0921 1.4049 1.0941 1.0944 1.0945 1.4133 1.4135 1.0948 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 9 10 17 18 3 3 3 10 10 23 4 4 4 9 9 25 13 13 15 14 14 16 3 3 5 4 4 6 11 11 19 12 12 20 7 7 11 8 8 12 1 1 15 2 2 16 7 7 19 8 8 20 3 4 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 13 14 21 22 10 23 24 23 24 24 9 25 26 25 26 26 15 17 17 16 18 18 5 11 11 6 12 12 19 27 27 20 28 28 11 29 29 12 30 30 15 21 21 16 22 22 19 31 31 20 32 32 117.1489 117.2424 118.0684 117.9645 110.0769 105.1121 109.2866 110.3499 111.0089 110.8418 105.9945 109.6463 109.3844 110.845 112.1873 108.7351 122.4814 118.7144 118.8038 122.0294 118.9486 119.0218 123.9416 111.2231 124.8334 123.273 110.7177 126.0093 117.6051 120.4488 121.9462 117.3108 120.7497 121.9393 123.0849 116.8757 120.0394 123.0679 116.8761 120.056 119.896 119.5504 120.5536 119.9474 119.3762 120.6764 121.8841 116.9672 121.1487 121.9584 116.9254 121.1162 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 14 14 14 10 10 21 21 17 17 22 22 18 18 3 3 3 23 23 23 24 24 24 15 15 17 17 13 13 17 17 13 13 15 15 16 16 18 18 14 14 18 18 14 14 16 16 11 11 27 27 12 12 28 28 1 1 15 15 2 2 16 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 9 9 9 13 13 10 10 10 14 14 17 17 21 21 18 18 22 22 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 23 24 5 11 9 25 26 6 12 11 29 19 31 12 30 20 32 4 25 26 4 25 26 4 25 26 3 5 3 5 19 27 19 27 7 29 7 29 4 6 4 6 20 28 20 28 8 30 8 30 1 21 1 21 2 22 2 22 7 31 7 31 8 32 8 98.6875 -142.4824 -23.4736 3.3582 -177.1242 179.8055 -60.4996 58.6538 0.7475 -179.2288 -0.0645 179.9769 -0.0417 179.9005 -0.0087 -180.0043 -0.0535 179.9372 -69.8525 171.2405 49.4738 174.5775 55.6704 -66.0962 51.2833 -67.6238 170.6096 0.7179 -179.7697 -179.5128 -0.0004 179.7798 -0.2172 0.0107 -179.9863 -179.6979 0.2596 0.0801 -179.9625 -1.1753 178.8493 178.7182 -1.2573 179.7665 -0.374 -0.1269 179.7326 -179.7956 0.1999 0.1011 -179.9034 179.9085 -0.1115 -0.0946 179.8854 -179.9 0.0696 0.2423 -179.788 -179.8879 0.1724 0.1321 -179.8077 179.992 0.0017 0.0222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.0667999999998 AuxInfo=1/0/N:9,10,15,16,17,18,21,22,11,12,19,20,13,14,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.1,20.1/rA:32ClClOOO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s3;s4s9;;;s3s5s11;s4s6s12;s11;s12;s7s11;s8s12;s1s15;s2s16;s7s19;s8s20;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.776575 0.000000 5.198696 8.001149 0.000000 8.000396 5.198799 3.326545 0.000000 6.346145 6.887850 2.265051 3.504958 0.000000 6.886376 6.346121 3.504503 2.265050 3.420743 0.000000 3.972376 10.754397 4.771989 7.137837 4.273204 5.836402 0.000000 10.752897 3.972375 7.137493 4.772014 5.836440 4.273051 8.517707 0.000000 6.575737 7.007835 1.456290 2.414731 2.706121 3.533097 6.114216 6.774129 0.000000 7.007134 6.575950 2.414680 1.456346 3.533403 2.706165 6.774325 6.114256 1.523831 0.000000 3.982585 9.131460 2.346976 4.979611 2.420524 4.127431 2.425638 7.444873 3.708663 4.440512 0.000000 9.130441 3.982573 4.979534 2.346995 4.127912 2.420470 7.445304 2.425633 4.440490 3.708731 5.818332 0.000000 5.217689 7.825942 1.384263 3.717617 1.208381 3.404902 3.751017 6.598938 2.429203 3.293144 1.478473 4.742422 0.000000 7.824845 5.217697 3.717384 1.384201 3.405212 1.208400 6.599211 3.751008 3.292958 2.429202 4.742287 1.478481 3.694058 0.000000 2.696496 10.187413 2.703865 5.601208 3.660210 4.706590 2.824035 8.458549 4.152413 4.759960 1.401919 6.718835 2.521374 5.467896 0.000000 10.186965 2.696492 5.601631 2.703943 4.707722 3.660198 8.459562 2.824034 4.760377 4.152575 6.719436 1.401910 5.468633 2.521386 7.671740 0.000000 4.455746 9.486824 3.656757 5.906849 2.918352 4.814312 1.355532 7.507570 4.904237 5.617902 1.413579 6.274343 2.486923 5.439845 2.429011 7.209455 0.000000 9.485239 4.455741 5.906384 3.656758 4.814207 2.918200 7.507439 1.355527 5.617597 4.904247 6.273775 1.413582 5.439438 2.486915 7.208308 2.429010 6.474241 0.000000 1.709910 11.398008 4.099531 6.907254 4.815452 5.757422 2.415132 9.376375 5.548990 6.102784 2.397822 7.838160 3.776219 6.637063 1.396577 8.875379 2.746604 8.158591 0.000000 11.397510 1.709910 6.907643 4.099613 5.758479 4.815399 9.377397 2.415129 6.103175 5.549150 7.838722 2.397810 6.637736 3.776225 8.875345 1.396575 8.159729 2.746598 10.023938 0.000000 2.700308 11.632426 4.937389 7.563446 5.040885 6.236606 1.357182 9.383307 6.374497 6.973011 2.761521 8.139466 4.237885 7.113838 2.431495 9.204749 2.333040 8.273117 1.408271 10.227799 0.000000 11.631440 2.700306 7.563480 4.937446 6.237167 5.040775 9.383868 1.357182 6.973113 6.374602 8.139559 2.761512 7.114053 4.237882 9.204248 2.431492 8.273794 2.333035 10.227313 1.408268 10.287313 0.000000 6.718589 7.724198 2.007255 3.291303 3.587875 4.554588 6.705165 7.816613 1.105240 2.204184 4.302796 5.453471 3.186374 4.320722 4.515402 5.643689 5.569317 6.679413 5.881030 6.976884 6.830002 7.939718 0.000000 7.298641 6.267043 2.116280 2.433605 2.297409 3.763863 6.256580 6.333497 1.110201 2.195920 3.977967 4.110031 2.529324 3.269941 4.724449 4.221932 4.953153 5.308987 6.096109 5.472106 6.730919 6.395262 1.820372 0.000000 7.723578 6.718462 3.291279 2.007222 4.554791 3.588070 7.816798 6.705270 2.204184 1.105232 5.453506 4.302825 4.320877 3.186399 5.643355 4.515324 6.679685 5.569433 6.976558 5.880983 7.939645 6.830038 2.426534 2.847187 0.000000 6.266102 7.298672 2.433582 2.116272 3.764289 2.297548 6.333793 6.256577 2.195923 1.110185 4.110106 3.977990 3.270215 2.529348 4.221391 4.724482 5.309427 4.953154 5.471600 6.096132 6.395159 6.730927 2.847252 3.022006 1.820422 0.000000 2.877993 10.167809 2.364600 5.294082 3.972269 4.667002 3.919476 8.681722 3.701182 4.231278 2.175014 6.736670 2.764343 5.370823 1.095448 7.625713 3.429497 7.380917 2.178598 8.912429 3.434045 9.361207 3.890147 4.478704 4.975575 3.665108 0.000000 10.167796 2.877990 5.294876 2.364701 4.668557 3.972314 8.683082 3.919471 4.232043 3.701405 6.737677 2.175003 5.371985 2.764359 7.626141 1.095445 7.382409 3.429492 8.912886 2.178595 9.362099 3.434040 4.976208 3.666161 3.889950 4.478753 7.463326 0.000000 5.556915 8.867621 4.057222 5.857917 2.652758 4.859565 2.097565 6.938079 5.088996 5.818211 2.193518 5.917146 2.709800 5.318404 3.435395 6.767095 1.102004 6.038220 3.848279 7.586050 3.315883 7.645518 5.846165 4.900805 6.901389 5.658147 4.353414 7.008177 0.000000 8.865473 5.556913 5.857049 4.057173 4.858893 2.652537 6.937303 2.097573 5.817610 5.088919 5.915977 2.193515 5.317455 2.709766 6.765372 3.435389 6.037578 1.102007 7.584306 3.848277 7.644204 3.315888 6.900865 5.657350 5.846322 4.900773 7.006178 4.353402 5.690088 0.000000 2.882851 12.648944 6.017207 8.624284 6.111844 7.200027 2.096049 10.248723 7.460348 8.029927 3.860249 9.126145 5.335706 8.125233 3.436475 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AuxInfo=1/0/N:9,10,15,16,17,18,21,22,11,12,19,20,13,14,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.1,20.1/rA:32ClClOOO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s3;s4s9;;;s3s5s11;s4s6s12;s11;s12;s7s11;s8s12;s1s15;s2s16;s7s19;s8s20;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.531129 0.000000 5.348363 6.701930 0.000000 7.518043 5.326532 2.926715 0.000000 6.492171 4.806121 2.345348 3.108336 0.000000 8.793527 6.499061 4.882233 2.333433 5.419711 0.000000 4.085059 6.288696 4.837190 6.428291 4.261027 8.270187 0.000000 10.424094 4.083659 7.367390 4.823193 6.562225 4.287010 8.545016 0.000000 6.766078 6.905109 1.486824 2.398734 2.796490 4.256301 6.194410 7.193067 0.000000 7.300012 6.734724 2.466297 1.481034 3.593794 2.776080 6.878098 6.181563 1.522453 0.000000 4.101314 6.037883 2.390357 4.348671 2.435220 6.324434 2.446850 7.596106 3.773391 4.539365 0.000000 8.754373 4.100812 5.033301 2.377233 4.510257 2.447678 7.162631 2.446082 4.754860 3.758684 5.685713 0.000000 5.347057 5.647641 1.403549 3.185334 1.252221 5.373311 3.782466 6.994853 2.466789 3.341548 1.492417 4.848565 0.000000 8.297986 5.342519 4.208696 1.397527 4.330902 1.253102 7.288663 3.782947 3.711537 2.457937 5.418914 1.491199 4.432703 0.000000 2.795828 7.256676 2.764322 5.025057 3.709744 6.712762 2.849006 8.382328 4.247998 4.931693 1.417991 6.462702 2.551657 6.010068 0.000000 8.518938 2.796249 4.879995 2.740676 3.733048 3.715112 6.311379 2.853452 4.800326 4.218925 5.089412 1.419818 4.314816 2.546630 6.097981 0.000000 4.568720 5.510991 3.703867 5.221231 2.898093 7.210649 1.362944 7.716232 4.964304 5.688925 1.420019 6.122474 2.506021 6.181286 2.442842 5.256474 0.000000 9.732374 4.567875 6.375915 3.693018 5.897658 2.923812 8.222191 1.363226 6.091530 4.955106 6.937361 1.419094 6.213881 2.507198 7.634935 2.446364 7.293989 0.000000 1.816488 7.857565 4.168150 6.283744 4.849335 7.857439 2.428963 9.156736 5.652378 6.284343 2.414550 7.464973 3.808945 7.158291 1.404754 7.032112 2.753100 8.535446 0.000000 9.315234 1.815998 6.137175 4.144604 4.722835 4.859141 6.729457 2.430161 6.157632 5.623575 5.967325 2.412508 5.392317 3.803353 7.025198 1.404939 5.833009 2.752904 7.786017 0.000000 2.798103 7.413234 5.005791 6.872232 5.050036 8.547915 1.365283 9.214840 6.468150 7.119315 2.780547 7.758337 4.270515 7.708980 2.447300 7.106341 2.339386 8.785835 1.413313 7.636962 0.000000 10.224154 2.795364 7.253834 4.985253 6.058265 5.068403 7.859535 1.365494 7.208642 6.445687 7.163458 2.777894 6.635002 4.266986 8.102392 2.449096 7.060736 2.338535 8.808905 1.413473 8.681932 0.000000 6.936511 7.995172 2.068708 3.373007 3.713229 4.917842 6.844035 8.195943 1.102058 2.167795 4.412160 5.749920 3.260346 4.583775 4.646731 5.883388 5.683909 7.040203 6.028802 7.249689 6.977580 8.275035 0.000000 7.444001 6.438770 2.124254 2.581603 2.370390 4.647315 6.297352 7.127809 1.103584 2.177264 4.006558 4.752625 2.543073 3.927638 4.775136 4.576650 4.981340 6.131051 6.150721 5.863057 6.779111 7.002558 1.816001 0.000000 8.332139 7.303887 3.429420 2.125814 4.406418 2.762314 7.943017 6.453175 2.177250 1.106292 5.593004 4.118756 4.317705 2.751001 5.998361 4.731630 6.721464 5.183769 7.363191 6.111301 8.210488 6.831395 2.493733 2.581391 0.000000 6.792062 7.299609 2.672431 2.121003 4.247457 2.743023 6.924300 6.418069 2.192531 1.104316 4.630600 4.097724 3.709744 2.732938 4.721656 4.724073 5.868464 5.149118 6.000599 6.097190 6.968822 6.804890 2.579159 3.104589 1.796718 0.000000 2.959802 7.868128 2.422960 4.830049 4.040916 6.352064 3.941042 8.568711 3.808616 4.444734 2.184665 6.506744 2.790997 5.816847 1.092054 6.355921 3.439438 7.677448 2.188454 7.425254 3.448360 8.446911 4.021024 4.536593 5.460891 4.088851 0.000000 7.942319 2.961418 4.054262 2.401421 2.661943 4.040986 5.610065 3.947569 4.040747 3.775665 4.247640 2.191242 3.363607 2.788980 5.369731 1.094130 4.443436 3.445906 6.372515 2.190292 6.454990 3.451648 5.138933 3.712936 4.390421 4.400359 5.661684 0.000000 5.662473 4.706794 4.080325 5.180411 2.592818 7.253584 2.098529 7.365663 5.117369 5.831295 2.184033 5.885512 2.709116 6.121892 3.438595 4.828366 1.094377 7.057154 3.847291 5.269543 3.317613 6.569090 5.931086 4.907322 6.790392 6.187635 4.352200 3.974893 0.000000 10.118858 5.661767 6.805903 4.075088 6.645489 2.624737 8.993880 2.098908 6.423889 5.116406 7.586200 2.183504 6.844672 2.712729 8.143929 3.441818 8.077233 1.094528 9.065953 3.847264 9.441082 3.317284 7.273408 6.583242 5.210333 5.168654 8.059775 4.358579 7.934393 0.000000 2.946558 8.137270 6.080850 7.913267 6.114349 9.506488 2.101971 9.985629 7.550312 8.175562 3.875123 8.679166 5.364264 8.689213 3.444467 8.018531 3.318253 9.632424 2.190162 8.444665 1.094816 9.427796 8.033844 7.873006 9.271440 7.974971 4.364916 7.422313 4.193639 10.283925 0.000000 10.953572 2.941707 8.232832 6.059670 6.899956 6.134139 8.392046 2.101719 8.241019 7.526971 7.953986 3.872509 7.520240 5.360859 8.916931 3.445650 7.696437 3.317521 9.523130 2.189988 9.266723 1.094845 9.317771 7.991930 7.915373 7.887351 9.338379 4.367071 7.143398 4.193576 9.937588 0.000000 0.3031890 0.1206358 0.1025311 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= 228 228 228 228 228 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 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 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 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 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 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= 12880 NPrTT= 65470 LenC2= 10540 LenP2D= 32656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.36D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 235 235 235 235 236 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1868.30545505086 -1868.20096941918 0.104485631684 -1868.47936489788 -0.278395478696 -1868.50645703819 -0.027092140313 -1868.61951616669 -0.113059128502 -1868.62243479718 -0.002918630491 -1868.62271393468 -0.000279137499 -1868.62284662786 -0.000132693179 -1868.62285348896 -0.000006861099 -1868.62303104109 -0.000177552126 -1868.62303102774 0.000000013342 -1868.62303135226 -0.000000324517 -1868.62303173804 -0.000000385782 -1868.62303177973 -0.000000041684 -1868.62303178133 -0.000000001599 -1868.62303178186 -0.000000000538 -1868.62303178186 -0.000000000001 -1868.62303178194 -0.000000000078 -1868.62303178 18 1.862936368034e+03 -8.200613021126e+03 2.569915261679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795318. IVT= 218294 IEndB= 218294 NGot= 939524096 MDV= 398215947 LenX= 398215947 LenY= 398149970 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03794626e-02 -1.98017459e+00 3.99226771e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.027888169 -0.020755148 -0.036572565 -0.028334670 -0.020037801 0.036641157 0.013433549 -0.005942057 -0.010942802 -0.013533102 -0.005650512 0.010972559 -0.037369342 0.034286801 0.046443357 0.038079990 0.033323599 -0.046570586 0.002571474 0.009508032 0.002432284 -0.002350796 0.009544697 -0.002485734 0.006696306 -0.013172035 0.002688762 -0.006998619 -0.013036569 -0.002636830 -0.004302963 0.007265227 0.006549462 0.004454337 0.007134271 -0.006568727 0.031752349 -0.021403693 -0.034512415 -0.032197220 -0.020563448 0.034562573 -0.001507737 -0.008111721 -0.002661351 0.001311893 -0.008130114 0.002712266 -0.002849411 0.003563733 0.004848485 0.002932749 0.003490806 -0.004852386 -0.015792597 0.016486199 0.023097065 0.016128082 0.016060400 -0.023158331 0.001119733 0.004432978 0.001564023 -0.001039086 0.004462485 -0.001587503 -0.006152967 -0.000875193 0.000630264 -0.000712587 -0.002527037 -0.004291688 0.006138043 -0.001005404 -0.000633029 0.000677539 -0.002508776 0.004321812 0.000341216 0.002293988 0.001044643 -0.000280924 0.002304095 -0.001059481 0.001966469 -0.003153982 -0.003421384 -0.002033877 -0.003103478 0.003432642 -0.001608922 -0.002073431 0.000350101 0.001572925 -0.002106913 -0.000336642 0.046570586 0.015818319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1868.64742677344 -1868.64744247547 -0.000015702031 -1868.64744245574 0.000000019730 -1868.64744256115 -0.000000105411 -1868.64744262205 -0.000000060897 -1868.64744262716 -0.000000005109 -1868.64744262736 -0.000000000203 -1868.64744262741 -0.000000000046 -1868.64744262742 -0.000000000012 -1868.64744263 9 1.861807603115e+03 -8.208573254298e+03 2.574476626164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795318. IVT= 218294 IEndB= 218294 NGot= 939524096 MDV= 398215947 LenX= 398215947 LenY= 398149970 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728578 -100.721535 -18.835743 -18.831623 -18.788852 -18.784866 -14.034723 -14.029435 -10.061208 -10.055930 -9.999323 -9.992755 -9.990071 -9.989962 -9.975251 -9.969587 -9.969208 -9.966449 -9.963990 -9.962635 -9.960566 -9.954493 -9.207453 -9.200411 -7.033413 -7.026378 -7.019431 -7.018985 -7.012414 -7.011910 -1.038439 -1.031385 -0.962539 -0.955538 -0.903161 -0.897534 -0.818462 -0.811693 -0.776140 -0.767767 -0.736745 -0.714835 -0.708698 -0.658841 -0.629478 -0.612284 -0.597660 -0.584905 -0.547593 -0.536786 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0.88029 0.87675 0.78562 0.04915 0.03526 0.06251 1.17444 0.81409 0.77076 0.50445 0.84066 0.90696 0.82983 0.18280 0.15527 0.14874 1.17444 0.81408 0.77041 0.50460 0.85612 0.89503 0.82629 0.14885 0.17716 0.16322 0.51126 0.25539 0.50404 0.24065 0.50793 0.25406 0.50852 0.24205 0.50568 0.19240 0.50164 0.16830 0.50973 0.20121 0.51031 0.20362 0.51097 0.21587 0.51124 0.21690 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 Cl Cl O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.034236 -0.033136 -0.286871 -0.282893 -0.244333 -0.235584 0.007849 0.004588 -0.314969 -0.230863 0.239141 0.220710 0.228941 0.220546 -0.198862 -0.198707 -0.400266 -0.401707 -0.059071 -0.070290 -0.327994 -0.330208 0.233349 0.255302 0.238008 0.249437 0.301920 0.330053 0.289058 0.286071 0.273155 0.271861 0.00000 8.06397734e-01 -1.39786049e+00 -1.88711179e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0497 -3.5530 -0.4797 4.1298 -154.2087 -128.9663 -149.3088 -3.7015 -7.7752 -2.1833 -10.0475 15.1950 -5.1475 -3.7015 -7.7752 -2.1833 -3.0965 -129.0695 -19.6127 -13.1819 -21.2098 24.3376 -20.0317 -20.1189 -8.6836 -5.1097 -9537.9337 -2409.8036 -1936.6081 62.6275 585.3394 -119.0787 -392.7297 703.3882 -380.0281 -1953.1894 -1912.4934 -792.8045 -144.9617 124.7255 -71.7466 0 -1868.6474426 4.9E-9 2.385E-5 -7.4700461,11.2971115,-3.8270655,-2.751979,-5.7806903,-1.6232422 C01 [X(C14H10Cl2N2O4)] 0.8063977 -1.3978605 -0.1887112 @ -0.000017869 0.000015173 0.000009895 0.000010064 -0.000000372 0.000004893 -0.000047443 -0.000022116 0.000001605 0.000002717 -0.000032001 -0.000063612 -0.000003537 -0.000046529 0.000034945 0.000023356 -0.000026294 -0.000047163 0.000009394 -0.000001580 0.000007691 -0.000006282 0.000024880 0.000014572 0.000061233 0.000008110 -0.000043158 -0.000044674 0.000054514 0.000051165 0.000026517 -0.000011983 0.000011131 0.000001061 0.000023027 0.000016558 0.000008499 0.000069335 -0.000042310 -0.000021332 0.000012955 0.000050910 0.000001191 -0.000018999 -0.000009274 0.000033024 -0.000001875 -0.000003512 -0.000044967 0.000011109 -0.000010611 -0.000017884 -0.000036538 0.000019434 0.000015782 0.000007328 -0.000000858 -0.000021090 -0.000013304 -0.000003446 0.000011113 0.000005158 -0.000004053 0.000016568 0.000025076 -0.000002852 0.000000569 -0.000010773 0.000000244 -0.000025888 -0.000007658 -0.000006261 -0.000008694 0.000003318 -0.000027075 0.000020791 -0.000004670 -0.000008135 -0.000000335 0.000004374 0.000002740 -0.000016822 -0.000002256 0.000013089 0.000009432 -0.000013937 0.000006745 0.000021166 0.000015081 -0.000013386 0.000010435 -0.000014767 0.000013684 -0.000006093 -0.000013784 0.000026403 331.0667999999998 AuxInfo=1/0/N:9,10,15,16,17,18,21,22,11,12,19,20,13,14,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.1,20.1/rA:32ClClOOO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s3;s4s9;;;s3s5s11;s4s6s12;s11;s12;s7s11;s8s12;s1s15;s2s16;s7s19;s8s20;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000216818 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H10Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.0667999999998 0 1 AuxInfo=1/0/N:9,10,15,16,17,18,21,22,11,12,19,20,13,14,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.1,20.1/rA:32ClClOOO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s3;s4s9;;;s3s5s11;s4s6s12;s11;s12;s7s11;s8s12;s1s15;s2s16;s7s19;s8s20;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16275.inp" -scrdir="/scratch/" chk=000216818-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 000216818 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000048 0.096512 0.030548 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.199634e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1903.6415836433 256 592 256 87 87 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 0 331.0667999999998 AuxInfo=1/0/N:9,10,15,16,17,18,21,22,11,12,19,20,13,14,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.1,20.1/rA:32ClClOOO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s3;s4s9;;;s3s5s11;s4s6s12;s11;s12;s7s11;s8s12;s1s15;s2s16;s7s19;s8s20;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.531129 0.000000 5.348363 6.701930 0.000000 7.518043 5.326531 2.926715 0.000000 6.492170 4.806122 2.345347 3.108337 0.000000 8.793528 6.499061 4.882233 2.333433 5.419711 0.000000 4.085059 6.288696 4.837190 6.428291 4.261027 8.270187 0.000000 10.424094 4.083658 7.367389 4.823193 6.562225 4.287010 8.545015 0.000000 6.766078 6.905109 1.486823 2.398735 2.796490 4.256301 6.194409 7.193067 0.000000 7.300013 6.734724 2.466297 1.481035 3.593795 2.776080 6.878098 6.181563 1.522454 0.000000 4.101314 6.037884 2.390357 4.348671 2.435219 6.324435 2.446850 7.596106 3.773391 4.539366 0.000000 8.754372 4.100812 5.033300 2.377233 4.510257 2.447678 7.162631 2.446082 4.754859 3.758683 5.685713 0.000000 5.347057 5.647641 1.403548 3.185334 1.252220 5.373311 3.782466 6.994853 2.466789 3.341549 1.492418 4.848564 0.000000 8.297986 5.342519 4.208696 1.397527 4.330902 1.253102 7.288663 3.782947 3.711537 2.457937 5.418914 1.491198 4.432702 0.000000 2.795828 7.256677 2.764322 5.025057 3.709743 6.712761 2.849006 8.382327 4.247997 4.931693 1.417991 6.462701 2.551657 6.010067 0.000000 8.518938 2.796249 4.879995 2.740675 3.733049 3.715112 6.311379 2.853451 4.800326 4.218926 5.089413 1.419818 4.314815 2.546629 6.097981 0.000000 4.568720 5.510991 3.703867 5.221231 2.898093 7.210649 1.362944 7.716232 4.964304 5.688926 1.420020 6.122474 2.506021 6.181286 2.442842 5.256474 0.000000 9.732375 4.567876 6.375915 3.693018 5.897659 2.923812 8.222192 1.363226 6.091530 4.955106 6.937362 1.419095 6.213881 2.507198 7.634935 2.446365 7.293989 0.000000 1.816487 7.857566 4.168150 6.283744 4.849335 7.857439 2.428964 9.156736 5.652377 6.284344 2.414550 7.464973 3.808946 7.158291 1.404755 7.032113 2.753100 8.535447 0.000000 9.315234 1.815998 6.137175 4.144604 4.722835 4.859141 6.729458 2.430160 6.157632 5.623575 5.967325 2.412509 5.392317 3.803353 7.025198 1.404939 5.833009 2.752905 7.786017 0.000000 2.798103 7.413234 5.005791 6.872232 5.050035 8.547915 1.365283 9.214840 6.468150 7.119316 2.780546 7.758337 4.270515 7.708980 2.447301 7.106341 2.339385 8.785836 1.413314 7.636962 0.000000 10.224154 2.795364 7.253834 4.985252 6.058265 5.068403 7.859534 1.365494 7.208642 6.445687 7.163459 2.777895 6.635001 4.266986 8.102392 2.449096 7.060736 2.338535 8.808904 1.413473 8.681932 0.000000 6.936511 7.995172 2.068708 3.373007 3.713230 4.917842 6.844034 8.195943 1.102058 2.167795 4.412160 5.749919 3.260346 4.583775 4.646730 5.883388 5.683909 7.040203 6.028802 7.249689 6.977580 8.275035 0.000000 7.444001 6.438769 2.124254 2.581603 2.370391 4.647315 6.297352 7.127809 1.103585 2.177265 4.006558 4.752625 2.543072 3.927638 4.775135 4.576650 4.981339 6.131051 6.150721 5.863057 6.779111 7.002558 1.816002 0.000000 8.332140 7.303887 3.429420 2.125814 4.406419 2.762314 7.943017 6.453174 2.177251 1.106292 5.593005 4.118755 4.317705 2.751002 5.998361 4.731630 6.721465 5.183769 7.363192 6.111301 8.210488 6.831395 2.493733 2.581391 0.000000 6.792062 7.299609 2.672432 2.121004 4.247457 2.743023 6.924300 6.418069 2.192531 1.104315 4.630600 4.097724 3.709744 2.732938 4.721656 4.724073 5.868464 5.149118 6.000599 6.097190 6.968822 6.804890 2.579159 3.104588 1.796718 0.000000 2.959802 7.868129 2.422960 4.830049 4.040916 6.352065 3.941042 8.568711 3.808616 4.444735 2.184665 6.506744 2.790997 5.816847 1.092053 6.355921 3.439439 7.677448 2.188455 7.425254 3.448361 8.446911 4.021024 4.536592 5.460891 4.088851 0.000000 7.942320 2.961418 4.054261 2.401421 2.661944 4.040987 5.610065 3.947569 4.040748 3.775665 4.247641 2.191242 3.363607 2.788980 5.369731 1.094130 4.443436 3.445907 6.372516 2.190292 6.454990 3.451648 5.138934 3.712936 4.390422 4.400359 5.661684 0.000000 5.662472 4.706795 4.080324 5.180411 2.592818 7.253584 2.098529 7.365663 5.117369 5.831296 2.184033 5.885511 2.709116 6.121891 3.438595 4.828366 1.094376 7.057154 3.847291 5.269544 3.317612 6.569090 5.931086 4.907322 6.790393 6.187635 4.352199 3.974893 0.000000 10.118858 5.661767 6.805903 4.075087 6.645490 2.624737 8.993880 2.098908 6.423889 5.116406 7.586201 2.183504 6.844672 2.712729 8.143928 3.441818 8.077233 1.094528 9.065952 3.847264 9.441081 3.317284 7.273408 6.583242 5.210333 5.168654 8.059775 4.358580 7.934393 0.000000 2.946558 8.137271 6.080850 7.913267 6.114349 9.506487 2.101972 9.985628 7.550311 8.175562 3.875123 8.679165 5.364264 8.689213 3.444467 8.018531 3.318253 9.632424 2.190162 8.444665 1.094816 9.427795 8.033844 7.873006 9.271440 7.974970 4.364916 7.422313 4.193638 10.283925 0.000000 10.953572 2.941707 8.232832 6.059670 6.899956 6.134139 8.392047 2.101719 8.241019 7.526971 7.953987 3.872509 7.520240 5.360858 8.916931 3.445650 7.696437 3.317521 9.523130 2.189988 9.266723 1.094845 9.317771 7.991930 7.915373 7.887351 9.338380 4.367070 7.143399 4.193575 9.937588 0.000000 C14H10Cl2N2O4 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 0 331.0667999999998 AuxInfo=1/0/N:9,10,15,16,17,18,21,22,11,12,19,20,13,14,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.1,20.1/rA:32ClClOOO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s3;s4s9;;;s3s5s11;s4s6s12;s11;s12;s7s11;s8s12;s1s15;s2s16;s7s19;s8s20;s9;s9;s10;s10;s15;s16;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3031890 0.1206358 0.1025311 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= 12880 NPrTT= 65470 LenC2= 10540 LenP2D= 32656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.36D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 235 235 237 237 238 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1868.33765063724 -1868.13542282619 0.202227811049 -1868.48360763982 -0.348184813626 -1868.55368066601 -0.070073026193 -1868.64310897614 -0.089428310128 -1868.64673467992 -0.003625703779 -1868.64706764820 -0.000332968280 -1868.64731079239 -0.000243144190 -1868.64733319977 -0.000022407387 -1868.64733701333 -0.000003813554 -1868.64739347012 -0.000056456797 -1868.64739346456 0.000000005562 -1868.64739362984 -0.000000165277 -1868.64739385707 -0.000000227228 -1868.64739390187 -0.000000044803 -1868.64739390425 -0.000000002377 -1868.64739390463 -0.000000000383 -1868.64739390467 -0.000000000041 -1868.64739390 18 1.861807752517e+03 -8.208573193292e+03 2.574476463227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795734. IVT= 218710 IEndB= 218710 NGot= 939524096 MDV= 398215531 LenX= 398215531 LenY= 398149554 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= 32896 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549586836. 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= 32896 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= 1.49D-14 1.01D-09 XBig12= 4.99D+02 8.03D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.49D-14 1.01D-09 XBig12= 1.79D+02 2.26D+00. 96 vectors produced by pass 2 Test12= 1.49D-14 1.01D-09 XBig12= 1.39D+00 1.57D-01. 96 vectors produced by pass 3 Test12= 1.49D-14 1.01D-09 XBig12= 2.27D-03 5.71D-03. 93 vectors produced by pass 4 Test12= 1.49D-14 1.01D-09 XBig12= 5.46D-07 6.04D-05. 19 vectors produced by pass 5 Test12= 1.49D-14 1.01D-09 XBig12= 6.15D-11 7.55D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.01D-09 XBig12= 9.55D-15 9.38D-09. InvSVY: IOpt=1 It= 1 EMax= 6.03D-15 Solved reduced A of dimension 499 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.333 5.112 230.357 10.745 16.977 145.954 350.527 22.467 472.476 26.310 73.584 292.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2703S 2017-11-22T00:17:03.000+01:00 -100.72857 -100.72154 -18.83575 -18.83162 -18.78884 -18.78487 -14.03473 -14.02943 -10.06120 -10.05594 -9.99933 -9.99276 -9.99007 -9.98996 -9.97526 -9.96959 -9.96920 -9.96645 -9.96399 -9.96264 -9.96057 -9.95450 -9.20745 -9.20041 -7.03341 -7.02638 -7.01943 -7.01898 -7.01241 -7.01191 -1.03844 -1.03139 -0.96254 -0.95554 -0.90317 -0.89752 -0.81846 -0.81170 -0.77614 -0.76777 -0.73675 -0.71483 -0.70870 -0.65884 -0.62948 -0.61228 -0.59766 -0.58491 -0.54759 -0.53679 -0.50985 -0.50296 -0.48573 -0.47931 -0.47523 -0.47236 -0.45187 -0.43783 -0.43139 -0.42246 -0.41952 -0.41569 -0.40531 -0.40407 -0.39873 -0.39627 -0.38970 -0.38024 -0.37585 -0.36896 -0.36457 -0.33601 -0.32829 -0.32735 -0.32177 -0.29577 -0.28897 -0.28838 -0.28592 -0.28481 -0.28134 -0.26199 -0.25616 -0.25493 -0.24981 -0.23171 -0.22678 -0.12230 -0.11676 -0.08988 -0.08395 -0.03907 -0.03398 -0.03105 -0.02813 0.01053 0.04006 0.06473 0.06744 0.07024 0.08385 0.09864 0.10472 0.11899 0.12382 0.12655 0.12892 0.13405 0.14529 0.15218 0.15436 0.15594 0.16338 0.17056 0.18109 0.19078 0.20136 0.20570 0.21459 0.22662 0.23198 0.23745 0.24206 0.24316 0.24937 0.25313 0.25722 0.26184 0.28054 0.28652 0.29061 0.29807 0.30657 0.31082 0.31188 0.31444 0.32068 0.32847 0.33086 0.33210 0.34844 0.35701 0.36476 0.36735 0.36773 0.37018 0.37660 0.37783 0.38765 0.39837 0.39897 0.40878 0.42066 0.42319 0.42607 0.44721 0.45468 0.46211 0.46803 0.48816 0.50697 0.51006 0.52170 0.53695 0.54132 0.54574 0.58193 0.59149 0.59967 0.60253 0.60557 0.61021 0.61465 0.62790 0.65406 0.66613 0.66661 0.67674 0.68230 0.69224 0.70701 0.71109 0.71878 0.72732 0.73872 0.77203 0.77737 0.79090 0.81501 0.82201 0.84406 0.85488 0.87264 0.87823 0.88425 0.89239 0.91508 0.91905 0.92659 0.94907 0.96786 0.98172 1.00237 1.00841 1.02562 1.04087 1.06877 1.07505 1.08953 1.10434 1.12484 1.16301 1.18204 1.19102 1.22393 1.25656 1.26427 1.29352 1.31081 1.39836 1.43791 1.44895 1.64245 1.70731 1.75221 1.78916 5.85125 5.85832 5.88082 5.88356 5.88895 5.89073 8.79654 8.80822 22.24456 22.26837 22.43183 22.43884 22.45189 22.54011 22.54592 22.56384 22.56842 22.57518 22.62183 22.63064 22.69076 22.70572 31.48157 31.48669 41.48670 41.50286 41.52985 41.54682 217.70109 217.71349 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 Cl Cl O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.034207 -0.033161 -0.286883 -0.282909 -0.244424 -0.235563 0.007919 0.004642 -0.314988 -0.230860 0.239312 0.220819 0.229056 0.220526 -0.198847 -0.198791 -0.400397 -0.401781 -0.059099 -0.070206 -0.328092 -0.330259 0.233362 0.255313 0.237998 0.249452 0.301909 0.330069 0.289050 0.286065 0.273135 0.271839 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O O O N N C C C C C C C C C C C C C C -0.034207 -0.033161 -0.286883 -0.282909 -0.244424 -0.235563 0.007919 0.004642 0.173688 0.256590 0.239312 0.220819 0.229056 0.220526 0.103062 0.131278 -0.111347 -0.115716 -0.059099 -0.070206 -0.054956 -0.058420 0.00000 8.39781996e-01 1.23447453e+00 -6.40270718e-01 2.06333325e+02 5.11180712e+00 2.30357397e+02 1.07452915e+01 1.69767843e+01 1.45954460e+02 -5.7423 -0.0015 -0.0013 -0.0008 1.8468 3.8723 11.0249 13.5462 18.6526 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 10.9543 13.4878 18.6022 47.5330 49.7904 56.6558 81.8875 108.3861 121.8988 161.7503 179.3345 182.7698 185.8467 205.9307 236.5866 281.9741 289.9754 327.6065 330.8344 337.7990 372.3866 381.3285 429.8280 440.1953 450.6041 462.1942 467.7955 489.0431 518.6852 627.6333 629.1082 689.6373 691.8577 702.4114 727.3525 730.3649 732.3877 791.2164 810.7537 857.5903 876.1927 899.0150 899.9955 937.2381 952.7604 954.4035 957.5502 982.5740 995.1154 999.8391 1020.9413 1047.2894 1069.3448 1086.4025 1091.1193 1108.4046 1153.1210 1157.9426 1208.3053 1221.5245 1238.2121 1264.6534 1298.6202 1302.5891 1310.7702 1310.8882 1354.6948 1373.0363 1404.7424 1405.2685 1420.2360 1420.7270 1441.7032 1456.5857 1529.5950 1530.3730 1571.1607 1572.3376 1629.1050 1633.2897 3010.6780 3039.6522 3081.2387 3116.2866 3155.1188 3155.5062 3161.2521 3163.0952 3168.5658 3191.9996 12.1189 11.7187 9.7269 8.8113 10.6124 10.4438 11.7483 6.4674 5.2213 6.1535 4.8624 7.5580 3.8411 4.0147 7.1831 4.1846 7.5986 6.7727 4.4056 5.1259 9.4722 9.0146 4.4889 4.8499 4.4124 5.0178 5.2405 6.5998 3.5229 8.8611 9.3642 3.9591 3.9931 6.2813 3.5125 6.5351 3.9853 5.6039 4.3079 4.8098 6.0302 1.6242 1.5944 1.3664 1.4222 1.5080 1.4233 3.2185 5.2582 4.1952 2.7844 5.5534 5.6631 2.1739 2.1337 2.5004 2.2009 2.1899 1.1201 2.5104 2.6601 1.1552 1.3808 1.4421 7.7591 5.7762 1.3535 1.3990 2.1775 2.1697 2.6136 2.7399 1.1102 1.0847 6.7953 6.8897 6.2568 6.4719 11.8413 11.0416 1.0579 1.0597 1.1052 1.1078 1.0914 1.0919 1.0943 1.0943 1.0955 1.0940 0.0009 0.0013 0.0020 0.0117 0.0155 0.0198 0.0464 0.0448 0.0457 0.0949 0.0921 0.1488 0.0782 0.1003 0.2369 0.1960 0.3765 0.4283 0.2841 0.3446 0.7739 0.7723 0.4886 0.5537 0.5279 0.6316 0.6757 0.9300 0.5584 2.0566 2.1836 1.1094 1.1261 1.8259 1.0949 2.0539 1.2595 2.0670 1.6684 2.0842 2.7276 0.7734 0.7609 0.7072 0.7606 0.8093 0.7689 1.8308 3.0678 2.4709 1.7100 3.5887 3.8154 1.5117 1.4967 1.8099 1.7242 1.7300 0.9635 2.2070 2.4029 1.0886 1.3719 1.4416 7.8545 5.8482 1.4635 1.5539 2.5317 2.5244 3.1061 3.2584 1.3595 1.3559 9.3672 9.5070 9.1001 9.4270 18.5161 17.3543 5.6496 5.7687 6.1822 6.3383 6.4014 6.4060 6.4434 6.4509 6.4802 6.5673 0.0214 0.8688 0.3710 0.1881 1.2436 0.3177 0.7903 0.6777 0.5894 3.6796 2.2217 4.4951 0.4307 5.0440 3.6397 2.3068 1.1285 8.6296 12.2778 3.5778 4.2046 1.6294 2.7872 1.6728 5.6194 3.9349 17.1093 8.0534 7.8317 1.7218 1.6327 3.3944 4.5031 20.7451 37.3225 29.8799 48.3103 10.2276 1.1559 37.4763 22.8604 19.7483 18.6424 3.9635 0.7854 4.7241 10.5499 37.1249 57.0210 45.4602 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