Gaussian 09 GINC-KIMIK2072 CBGUSER 000258148 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 187.56209999999993 0 1 AuxInfo=1/0/N:13,12,10,8,7,11,6,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20ClO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s4s5;s4;s5;s2s3s7;s6;s1s8;s10s11;s7;s3;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4041.inp" -scrdir="/scratch/" chk=000258148.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 7 7 8 8 10 10 11 12 13 13 13 11 9 5 9 14 6 7 6 8 10 9 13 11 15 12 16 12 17 18 19 20 1.7245 1.2121 1.407 1.4251 1.0236 1.4107 1.3023 1.4253 1.4135 1.4149 1.5105 1.4883 1.3862 1.0891 1.3864 1.0941 1.4077 1.0905 1.1024 1.1025 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 6 3 3 6 4 4 5 4 4 9 5 5 11 2 2 3 6 6 12 1 1 8 10 10 11 7 7 7 18 18 19 3 3 3 4 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 13 13 13 9 14 14 7 6 8 8 5 10 10 9 13 13 11 15 15 3 7 7 12 16 16 8 12 12 11 17 17 18 19 20 19 20 20 122.169 119.5084 118.3226 119.4808 118.1413 121.5417 120.317 121.8867 118.5584 119.555 123.8665 121.073 115.0604 117.9255 120.9584 121.1161 118.2324 127.3118 114.4556 120.133 118.761 121.106 118.7426 118.3256 122.9318 119.1378 120.7902 120.072 111.1445 111.1425 112.1646 106.6593 107.7423 107.7403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 14 5 5 14 14 7 7 6 6 3 3 8 8 3 3 6 6 4 4 5 5 4 4 13 13 4 4 4 9 9 9 5 5 15 15 6 6 16 16 1 1 8 8 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 5 5 5 5 9 9 9 9 6 6 7 7 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 6 8 6 8 2 7 2 7 5 10 9 13 4 10 4 10 11 15 11 15 12 16 12 16 2 3 2 3 18 19 20 18 19 20 1 12 1 12 11 17 11 17 10 17 10 17 0.0134 -179.9837 -179.9796 0.0233 -179.9209 -0.0516 0.0721 179.9414 -0.0094 -179.9929 -0.0354 179.9975 0.0208 -179.9959 -179.9821 0.0012 179.9956 -0.0033 -0.0014 179.9997 179.9839 -0.0098 0.0 -179.9937 179.9201 0.0649 -0.111 -179.9662 -120.7274 120.6442 -0.0396 59.3027 -59.3256 179.9906 179.9966 0.0005 -0.0045 179.9994 -0.0009 -179.9949 179.9927 -0.0014 -179.9954 -0.0014 0.0007 179.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4257 LenP2D= 14831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.92D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00921 0.01068 0.01221 0.01484 0.01655 0.01756 0.01798 0.01998 0.02038 0.02048 0.02088 0.02122 0.02139 0.02191 0.04149 0.07344 0.07380 0.14804 0.15424 0.16000 0.16000 0.16001 0.16013 0.16078 0.17525 0.22535 0.23538 0.23972 0.24392 0.24943 0.25001 0.25249 0.26046 0.27527 0.30842 0.33312 0.33413 0.33439 0.33601 0.34354 0.34747 0.34946 0.38151 0.40502 0.40869 0.42865 0.43067 0.43614 0.43881 0.44926 0.46509 0.49430 0.63969 0.87949 RFO step: Lambda=-6.16198241D-08. 1 2 0.00013281 0.00000003 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.43719 2.39411 2.64115 2.66672 1.93827 2.65752 2.51124 2.71220 2.67856 2.68231 2.83337 2.83957 2.64967 2.06849 2.65460 2.06668 2.67641 2.06475 2.08951 2.08951 2.07864 2.16929 2.09613 2.01777 2.08391 2.04073 2.13353 2.10893 2.12784 2.08086 2.07448 2.15385 2.09738 2.03196 2.05963 2.11491 2.10865 2.11728 2.17515 1.99075 2.11165 2.05581 2.11573 2.06885 2.07086 2.14348 2.06820 2.11563 2.09936 1.93007 1.93004 1.91810 1.84577 1.91943 1.91938 0.00003 -3.14157 -3.14159 0.00000 -3.14155 -0.00001 0.00006 -3.14158 0.00000 3.14158 0.00002 3.14147 -0.00002 3.14159 3.14158 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 3.14153 -0.00002 0.00007 -3.14147 -2.12257 2.12209 -0.00020 1.01889 -1.01964 3.14126 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00001 -0.00009 0.00001 0.00008 -0.00001 0.00004 0.00004 -0.00004 0.00001 0.00001 -0.00003 -0.00003 0.00004 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00008 0.00005 0.00014 -0.00002 0.00001 -0.00005 -0.00002 0.00002 -0.00003 0.00001 -0.00009 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00006 -0.00003 0.00009 -0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00010 0.00006 0.00003 -0.00004 0.00000 -0.00004 0.00003 0.00002 -0.00004 0.00005 0.00000 -0.00005 0.00001 0.00004 -0.00003 0.00000 0.00003 0.00001 -0.00003 0.00003 0.00007 0.00006 0.00009 0.00004 -0.00014 -0.00014 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00007 0.00001 0.00009 -0.00004 0.00002 0.00005 -0.00009 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00005 -0.00002 0.00009 -0.00001 0.00009 0.00011 -0.00011 0.00000 0.00006 -0.00010 -0.00004 0.00009 0.00001 0.00007 -0.00004 -0.00006 0.00003 0.00003 0.00003 0.00002 0.00007 0.00001 -0.00008 0.00002 0.00002 0.00003 -0.00005 -0.00005 -0.00001 0.00006 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00002 0.00009 -0.00007 0.00001 -0.00007 0.00006 -0.00004 -0.00001 0.00006 -0.00008 0.00005 0.00004 0.00016 0.00022 -0.00007 0.00001 -0.00017 -0.00016 -0.00003 -0.00003 -0.00001 -0.00001 -0.00004 -0.00002 -0.00006 -0.00004 0.00000 0.00004 -0.00007 0.00032 0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00010 0.00008 -0.00027 -0.00029 -0.00001 -0.00026 -0.00015 0.00035 0.00010 0.00021 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00013 0.00003 0.00023 -0.00003 0.00011 0.00006 -0.00013 0.00002 0.00003 -0.00009 -0.00013 0.00009 -0.00001 0.00009 -0.00003 -0.00005 0.00001 0.00002 0.00003 0.00006 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00005 -0.00001 -0.00010 0.00011 0.00004 -0.00001 -0.00004 -0.00004 0.00005 -0.00002 -0.00006 0.00013 -0.00007 -0.00004 -0.00006 0.00010 -0.00007 -0.00002 0.00009 -0.00008 0.00002 0.00006 0.00023 0.00028 0.00003 0.00006 -0.00030 -0.00030 -0.00004 -0.00003 -0.00002 -0.00001 -0.00007 0.00000 -0.00010 -0.00002 0.00001 0.00004 -0.00005 0.00029 0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00012 0.00005 -0.00020 -0.00028 0.00008 -0.00030 -0.00013 0.00040 0.00002 0.00019 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 3.43717 2.39398 2.64117 2.66694 1.93823 2.65762 2.51130 2.71207 2.67858 2.68234 2.83328 2.83945 2.64976 2.06848 2.65469 2.06665 2.67637 2.06476 2.08953 2.08954 2.07870 2.16930 2.09610 2.01779 2.08391 2.04075 2.13355 2.10889 2.12783 2.08076 2.07459 2.15389 2.09737 2.03192 2.05959 2.11497 2.10863 2.11722 2.17529 1.99068 2.11161 2.05574 2.11583 2.06878 2.07084 2.14357 2.06812 2.11565 2.09942 1.93030 1.93032 1.91812 1.84582 1.91912 1.91908 -0.00002 3.14158 3.14158 -0.00001 3.14156 -0.00001 -0.00004 3.14158 0.00000 -3.14157 -0.00003 -3.14143 0.00002 -3.14159 -3.14158 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14157 -0.00001 0.00000 -3.14159 -3.14154 0.00003 -0.00013 3.14144 -2.12249 2.12179 -0.00033 1.01929 -1.01962 3.14145 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000019 0.000632 0.000133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.192451e-08 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 1 2 3 3 3 4 4 5 5 6 7 7 8 8 10 10 11 12 13 13 13 11 9 5 9 14 6 7 6 8 10 9 13 11 15 12 16 12 17 18 19 20 1.8189 1.2669 1.3976 1.4112 1.0257 1.4063 1.3289 1.4352 1.4174 1.4194 1.4994 1.5026 1.4021 1.0946 1.4048 1.0936 1.4163 1.0926 1.1057 1.1057 1.1 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 6 3 3 6 4 4 5 4 4 9 5 5 11 2 2 3 6 6 12 1 1 8 10 10 11 7 7 7 18 18 19 3 3 3 4 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 13 13 13 9 14 14 7 6 8 8 5 10 10 9 13 13 11 15 15 3 7 7 12 16 16 8 12 12 11 17 17 18 19 20 19 20 20 124.291 120.0992 115.6098 119.3993 116.9249 122.2421 120.8329 121.9165 119.2246 118.8589 123.4064 120.1711 116.4225 118.0079 121.1756 120.8165 121.3112 124.6269 114.0618 120.9889 117.789 121.2221 118.5363 118.6514 122.8123 118.4991 121.2167 120.2842 110.585 110.583 109.8989 105.7547 109.975 109.9726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 14 14 5 5 14 14 7 7 6 6 3 3 8 8 3 3 6 6 4 4 5 5 4 4 13 13 4 4 4 9 9 9 5 5 15 15 6 6 16 16 1 1 8 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 5 5 5 5 9 9 9 9 6 6 7 7 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 6 8 6 8 2 7 2 7 5 10 9 13 4 10 4 10 11 15 11 15 12 16 12 16 2 3 2 3 18 19 20 18 19 20 1 12 1 12 11 17 11 17 10 17 10 0.0015 180.0012 180.0004 0.0001 180.0023 -0.0005 0.0033 180.0005 -0.0002 -180.001 0.0012 -180.0069 -0.0011 -180.0003 -180.0008 0.0 180.0002 0.0001 -0.0001 -180.0002 180.001 0.0007 0.0002 -180.0001 -180.0039 -0.0009 0.004 180.007 -121.6145 121.5867 -0.0117 58.3779 -58.4208 179.9807 -180.0 0.0001 0.0001 180.0001 -0.0003 -180.0002 180.0 0.0002 180.0002 0.0001 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.56209999999993 AuxInfo=1/0/N:13,12,10,8,7,11,6,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20ClO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s4s5;s4;s5;s2s3s7;s6;s1s8;s10s11;s7;s3;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.409086 0.000000 5.143224 2.265886 0.000000 5.916703 3.606862 2.834380 0.000000 3.987786 3.556889 1.406962 2.479062 0.000000 4.506513 4.049345 2.429505 1.410727 1.425263 0.000000 6.678930 2.443357 2.468739 1.302289 2.805552 2.344008 0.000000 2.682235 4.727224 2.461368 3.763566 1.413526 2.462387 4.217673 0.000000 6.438242 1.212060 1.425110 2.483894 2.479024 2.838387 1.510452 3.775311 0.000000 3.982858 5.464238 3.724817 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74382 1.22404 0.97439 1.00990 1.08841 0.92599 1.78558 1.80117 1.80217 0.22806 0.22696 0.22758 0.71222 0.90877 0.91385 0.57077 0.89388 0.95922 1.13243 0.85924 0.97219 0.82769 1.18302 1.20643 1.02620 0.29579 0.32194 0.36305 1.15920 0.83103 0.82850 0.75915 0.97728 0.98798 1.14109 0.07965 0.21173 0.46876 1.15976 0.83023 0.89024 0.74826 0.93463 1.17637 0.81708 -0.12501 0.26434 0.26774 1.17436 0.81396 0.76844 0.28599 0.88007 0.90392 0.80097 -0.12944 -0.11500 0.19068 1.17428 0.81403 0.76004 0.36002 0.88036 0.90081 0.83580 -0.03141 0.07633 0.22779 1.17443 0.81405 0.77534 0.38669 0.92829 0.87813 0.75210 -0.10670 0.14174 0.20931 1.17426 0.81407 0.74300 0.53591 0.89763 0.94190 0.82156 0.01644 0.18442 0.24110 1.17448 0.81401 0.79215 0.23136 0.83165 0.92384 0.76303 0.10086 0.15077 0.15904 1.17439 0.81400 0.75792 0.55206 0.92078 0.95578 0.74158 -0.00529 0.18475 0.22025 1.17439 0.81395 0.75763 0.60676 0.81950 0.94748 0.82606 -0.07394 0.01028 0.24812 1.17433 0.81410 0.75081 0.50826 0.94796 0.90238 0.78953 0.11811 -0.02489 0.23289 1.17415 0.81431 0.72531 0.72694 0.88387 0.93913 0.93105 0.14194 0.22231 0.21651 0.48712 0.18076 0.51209 0.22544 0.51058 0.21999 0.51243 0.22521 0.50471 0.24998 0.50472 0.25003 0.50641 0.24544 1.5058 -0.1157 0.0014 1.5102 -89.7453 -77.7438 -83.1144 4.5064 -0.0051 -0.0001 -6.2108 5.7907 0.4201 4.5064 -0.0051 -0.0001 -79.7141 -4.1031 -0.0082 0.8107 -51.3862 0.0156 -34.3189 -2.4735 -0.0035 -0.0099 -3477.7688 -684.6287 -92.0549 1.8299 0.0576 -78.0088 0.0592 0.0965 0.0723 -714.7982 -579.1339 -148.7694 0.0405 0.0269 -28.3767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.56209999999993 AuxInfo=1/0/N:13,12,10,8,7,11,6,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20ClO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s4s5;s4;s5;s2s3s7;s6;s1s8;s10s11;s7;s3;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.575828 0.000000 5.241246 2.335521 0.000000 6.036336 3.652159 2.812089 0.000000 4.091799 3.628632 1.397635 2.484294 0.000000 4.630343 4.111708 2.414527 1.406297 1.435233 0.000000 6.806759 2.451915 2.442295 1.328892 2.818073 2.361864 0.000000 2.776875 4.800349 2.465012 3.775202 1.417435 2.480801 4.234739 0.000000 6.541871 1.266909 1.411166 2.491594 2.483372 2.844863 1.499355 3.779941 0.000000 4.094713 5.531073 3.711685 2.437532 2.457878 1.419417 3.648943 2.846928 4.264261 0.000000 1.818885 6.026492 3.717198 4.217580 2.416965 2.811487 5.019160 1.402146 4.900131 2.424424 0.000000 2.790089 6.361468 4.232249 3.730584 2.835897 2.457907 4.818974 2.474700 5.126675 1.404752 1.416298 0.000000 8.290820 2.903774 3.803310 2.455817 4.320113 3.750922 1.502638 5.737122 2.551683 4.892692 6.490920 6.169862 0.000000 5.341494 2.517832 1.025686 3.837267 2.107901 3.355516 3.367894 2.686334 2.072360 4.555280 4.071847 4.855784 4.613978 0.000000 2.907220 4.961252 2.740730 4.673524 2.193992 3.478622 4.913411 1.094600 4.150539 3.941437 2.176391 3.463161 6.390723 2.531898 0.000000 4.972027 6.124386 4.570773 2.628760 3.438514 2.158297 3.953592 3.940264 4.874710 1.093642 3.429421 2.182219 4.949992 5.486643 5.034840 0.000000 2.913454 7.439018 5.324856 4.616797 3.928315 3.453669 5.789993 3.455394 6.195619 2.181309 2.181849 1.092619 7.072597 5.933134 4.352317 2.537928 0.000000 8.810117 2.864286 4.132377 3.191878 4.810071 4.393061 2.156128 6.204693 2.821940 5.572599 7.040579 6.804476 1.105720 4.826067 6.771730 5.671763 7.727067 0.000000 8.810143 2.864782 4.132617 3.191705 4.810161 4.392986 2.156106 6.204791 2.822225 5.572436 7.040581 6.804366 1.105723 4.826391 6.771907 5.671501 7.726912 1.763284 0.000000 8.582367 3.984738 4.583980 2.547482 4.828136 3.952231 2.143126 6.213490 3.481851 4.845368 6.763487 6.213510 1.099969 5.483666 6.992367 4.657360 7.001502 1.806522 1.806498 0.000000 1.9350646 0.3621439 0.3056317 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= 146 146 146 146 146 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4248 LenP2D= 14766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.39D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -990.937835468246 -990.847763552027 0.090071916219 -991.092126667244 -0.244363115217 -991.097920320951 -0.005793653707 -991.180409964742 -0.082489643791 -991.188059896665 -0.007649931923 -991.189208285692 -0.001148389026 -991.189356029456 -0.000147743764 -991.189368522419 -0.000012492964 -991.189425737928 -0.000057215509 -991.189425723700 0.000000014228 -991.189425847108 -0.000000123408 -991.189425984888 -0.000000137781 -991.189425992564 -0.000000007676 -991.189425993736 -0.000000001172 -991.189425993818 -0.000000000082 -991.189425993830 -0.000000000012 -991.189425993823 0.000000000007 -991.189425994 18 9.879683410702e+02 -3.954826639388e+03 1.163656070244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.92431276e-01 -4.55164889e-02 5.60781643e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.041800048 0.016044250 -0.000010243 -0.067520557 0.041559472 0.000033712 0.010735851 -0.023399366 0.000069520 0.021157920 -0.012489022 -0.000031531 -0.003216478 0.011130986 0.000028078 -0.008732655 -0.006774089 0.000002747 -0.014077827 0.018194329 0.000139956 -0.011670487 0.002994415 0.000000772 0.061378097 -0.028417225 -0.000224326 -0.008443162 -0.004977574 -0.000000690 -0.018569443 -0.011876398 0.000000858 0.008533915 -0.005257111 -0.000000226 -0.010385252 -0.008404614 -0.000020975 -0.003662042 0.000806137 0.000000638 0.000926895 0.003690610 0.000000304 -0.001677029 0.001003314 0.000001820 0.001956195 -0.000460420 0.000002474 -0.001544701 0.003123352 -0.000846977 -0.001546329 0.003123151 0.000853415 0.004557040 0.000385800 0.000000674 0.067520557 0.016333454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -991.199978957479 -991.200047519967 -0.000068562488 -991.200042787639 0.000004732328 -991.200048666787 -0.000005879148 -991.200048646884 0.000000019904 -991.200048766839 -0.000000119955 -991.200048769863 -0.000000003024 -991.200048770098 -0.000000000235 -991.200048770128 -0.000000000030 -991.200048770128 0.000000000000 -991.200048770 10 9.874220214534e+02 -3.935820726710e+03 1.154435291831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 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 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 -100.720838 -18.755923 -14.076661 -14.028435 -10.024943 -9.993085 -9.992358 -9.973993 -9.967137 -9.945711 -9.937731 -9.936962 -9.898385 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0.942560 0.962068 1.002647 1.019711 1.058123 1.091806 1.093424 1.109221 1.150292 1.176969 1.250053 1.289908 1.384820 1.411474 1.475773 1.685196 5.857593 5.891462 5.892603 8.794063 22.240419 22.371495 22.495748 22.545704 22.557317 22.619665 22.631700 22.656151 22.743366 31.461273 31.534432 41.546504 217.696738 137.016873 29.117417 22.043872 22.045354 15.956700 15.954832 15.956674 15.955601 15.953983 15.953764 15.954736 15.954416 15.955143 21.398105 20.478981 20.497531 20.497746 2.331927 2.087999 2.064262 1.996976 2.261656 1.717761 1.875257 1.821697 1.616906 1.635813 1.713441 1.431971 1.546424 1.733178 1.474425 1.649098 1.129185 1.271589 1.572612 1.025864 2.316023 1.312331 1.730246 1.404016 1.377193 1.500900 1.557739 2.403139 1.808768 2.128364 1.540866 1.762831 2.218824 1.826370 1.642887 1.696815 2.685828 2.020952 1.341783 1.464521 2.059668 1.227082 1.370237 1.446564 1.502415 1.413517 1.681209 1.671030 1.761930 1.077826 1.181477 1.580265 1.479755 1.193364 1.858780 1.268371 1.925824 1.440004 1.718305 1.401537 2.001364 1.373214 2.061881 2.143458 2.042166 1.402390 2.256987 1.433860 1.648279 2.021429 1.999755 1.503339 2.173693 1.421709 2.090042 2.145584 1.987468 3.184721 2.683479 1.509327 3.026669 2.129629 2.262418 2.425047 2.943316 2.949306 2.891241 2.168165 2.779769 2.608201 2.445352 2.571067 2.895377 2.554741 2.802118 2.602883 2.705038 2.600905 2.591845 3.003721 2.588075 2.977916 2.997350 2.774055 2.770861 2.884981 2.514549 3.452868 2.850466 2.924149 2.728760 2.665872 2.697770 2.624101 3.800562 3.029406 4.175224 5.181195 16.518321 16.515970 16.577666 34.863558 57.410828 57.417458 57.409421 57.399132 57.403241 57.397671 57.383588 57.396979 57.383106 80.072980 80.066641 105.843628 561.926085 9.874220214534D+02 PT641S 2018-02-22T09:54:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O N N C C C C C C C C C H H H H H H H 0.003220 -0.187979 -0.444359 0.036374 0.426036 0.001947 0.046604 -0.370305 0.058806 -0.316207 -0.130235 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0.81023 0.82178 0.84405 0.87441 0.89959 0.91398 0.94005 0.94256 0.96207 1.00265 1.01971 1.05812 1.09181 1.09342 1.10922 1.15029 1.17697 1.25005 1.28991 1.38482 1.41147 1.47577 1.68520 5.85759 5.89146 5.89260 8.79406 22.24042 22.37150 22.49575 22.54570 22.55732 22.61966 22.63170 22.65615 22.74337 31.46127 31.53443 41.54650 217.69674 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 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22401 0.97469 1.01022 1.08995 0.92882 1.78445 1.80063 1.80236 0.22864 0.22735 0.22783 0.69137 0.89774 0.91304 0.60838 0.91090 0.97520 1.13253 0.85916 0.97585 0.85433 1.13793 1.20567 1.02783 0.30591 0.34960 0.38005 1.15918 0.83105 0.82887 0.75116 0.98015 0.99733 1.13721 0.05707 0.21356 0.45988 1.15979 0.83021 0.89088 0.76362 0.92737 1.16910 0.81575 -0.11432 0.27056 0.27290 1.17436 0.81397 0.76831 0.28844 0.87585 0.90310 0.80453 -0.12829 -0.10895 0.19134 1.17430 0.81403 0.76123 0.36314 0.88288 0.89834 0.82808 -0.03522 0.08431 0.22623 1.17448 0.81405 0.77670 0.39382 0.92028 0.87677 0.73859 -0.09892 0.12534 0.21237 1.17428 0.81410 0.74366 0.54617 0.88953 0.94147 0.81734 0.01046 0.18044 0.24270 1.17451 0.81406 0.78945 0.24767 0.82545 0.91425 0.75925 0.09690 0.15715 0.17198 1.17440 0.81401 0.75793 0.56109 0.91225 0.95484 0.74031 -0.00796 0.18259 0.22349 1.17452 0.81397 0.75371 0.64485 0.78147 0.93026 0.81564 -0.06116 -0.01914 0.24765 1.17436 0.81413 0.75188 0.52420 0.94194 0.89909 0.78287 0.11680 -0.01699 0.23496 1.17417 0.81432 0.72600 0.72785 0.87616 0.93750 0.93025 0.13983 0.21540 0.21659 0.48595 0.17666 0.50868 0.22857 0.51024 0.22047 0.51031 0.22547 0.50286 0.25100 0.50286 0.25101 0.50694 0.24900 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O N N C C C C C C C C C H H H H H H H -0.039437 -0.228859 -0.415463 0.014125 0.417336 0.002683 0.066501 -0.360161 0.049335 -0.312957 -0.081758 -0.223244 -0.758083 0.337397 0.262753 0.269283 0.264216 0.246143 0.246130 0.244059 0.00000 6.17971731e-01 -1.28706564e-01 1.79513900e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5707 -0.3271 0.0000 1.6044 -92.2462 -77.9842 -83.5368 4.4442 -0.0005 -0.0009 -7.6571 6.6049 1.0523 4.4442 -0.0005 -0.0009 -84.4167 -6.6874 -0.0082 1.4763 -55.4839 0.0043 -35.5178 -3.0049 -0.0045 -0.0043 -3625.4405 -694.1353 -92.8563 -6.3281 0.0355 -83.7161 0.0415 0.0425 0.0553 -740.0960 -601.0796 -150.5848 0.0154 0.0176 -30.6925 0 -991.2000488 4.993E-9 3.997E-5 -5.692883,4.9105459,0.7823371,3.3041348,-0.0003574,-0.0006355 C01 [X(C9H7Cl1N2O1)] 0.6179717 -0.1287066 0.000018 @ 0.000009457 0.000006681 0.000000082 0.000075566 -0.000043623 0.000002150 0.000068952 0.000032794 0.000003043 -0.000003196 -0.000051035 -0.000001155 -0.000022026 -0.000046134 -0.000000165 0.000056682 0.000084519 0.000004523 -0.000034079 0.000027777 -0.000012589 -0.000019785 0.000042903 -0.000000529 -0.000177030 -0.000001528 -0.000002474 -0.000030105 -0.000048404 0.000000333 -0.000002746 -0.000059030 -0.000000150 0.000059460 0.000034420 -0.000000488 0.000079544 0.000098694 0.000007916 -0.000000161 -0.000011881 -0.000000712 0.000004767 -0.000003288 0.000000108 -0.000010118 0.000011640 0.000000090 0.000001236 -0.000004390 -0.000000027 -0.000016073 -0.000026384 -0.000009693 -0.000020151 -0.000026945 0.000009544 -0.000020193 -0.000016786 0.000000194 187.56209999999993 AuxInfo=1/0/N:13,12,10,8,7,11,6,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20ClO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s4s5;s4;s5;s2s3s7;s6;s1s8;s10s11;s7;s3;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000258148 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.56209999999993 0 1 AuxInfo=1/0/N:13,12,10,8,7,11,6,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20ClO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s4s5;s4;s5;s2s3s7;s6;s1s8;s10s11;s7;s3;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4466.inp" -scrdir="/scratch/" chk=000258148-Freq.chk nprocshared=4 mem=3GB #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 000258148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000125 0.000044 0.003070 0.000558 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.987700e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.7633872429 152 352 152 50 50 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.56209999999993 AuxInfo=1/0/N:13,12,10,8,7,11,6,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20ClO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s4s5;s4;s5;s2s3s7;s6;s1s8;s10s11;s7;s3;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.575828 0.000000 5.241246 2.335520 0.000000 6.036337 3.652158 2.812088 0.000000 4.091799 3.628632 1.397635 2.484294 0.000000 4.630343 4.111708 2.414527 1.406298 1.435233 0.000000 6.806758 2.451915 2.442295 1.328891 2.818073 2.361864 0.000000 2.776874 4.800349 2.465013 3.775202 1.417435 2.480801 4.234739 0.000000 6.541871 1.266908 1.411166 2.491593 2.483372 2.844863 1.499356 3.779941 0.000000 4.094713 5.531073 3.711685 2.437533 2.457877 1.419417 3.648942 2.846928 4.264261 0.000000 1.818884 6.026493 3.717198 4.217581 2.416965 2.811487 5.019161 1.402146 4.900131 2.424425 0.000000 2.790089 6.361468 4.232249 3.730584 2.835897 2.457907 4.818974 2.474700 5.126675 1.404752 1.416298 0.000000 8.290820 2.903773 3.803309 2.455817 4.320113 3.750922 1.502638 5.737123 2.551682 4.892692 6.490921 6.169862 0.000000 5.341494 2.517832 1.025686 3.837267 2.107901 3.355516 3.367894 2.686335 2.072361 4.555279 4.071847 4.855784 4.613978 0.000000 2.907220 4.961252 2.740730 4.673524 2.193993 3.478622 4.913411 1.094600 4.150539 3.941437 2.176391 3.463161 6.390723 2.531898 0.000000 4.972027 6.124386 4.570774 2.628761 3.438514 2.158297 3.953591 3.940264 4.874711 1.093642 3.429422 2.182219 4.949993 5.486644 5.034841 0.000000 2.913454 7.439017 5.324856 4.616797 3.928315 3.453669 5.789992 3.455394 6.195619 2.181309 2.181850 1.092619 7.072597 5.933134 4.352318 2.537928 0.000000 8.810117 2.864286 4.132376 3.191877 4.810071 4.393062 2.156129 6.204693 2.821939 5.572600 7.040580 6.804476 1.105720 4.826067 6.771730 5.671764 7.727067 0.000000 8.810143 2.864782 4.132617 3.191705 4.810161 4.392986 2.156107 6.204792 2.822224 5.572436 7.040581 6.804366 1.105723 4.826391 6.771907 5.671501 7.726912 1.763284 0.000000 8.582367 3.984738 4.583980 2.547482 4.828135 3.952231 2.143125 6.213490 3.481851 4.845367 6.763487 6.213509 1.099970 5.483666 6.992367 4.657360 7.001501 1.806522 1.806498 0.000000 C9H7ClN2O 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 0 187.56209999999993 AuxInfo=1/0/N:13,12,10,8,7,11,6,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1/rA:20ClO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s4s5;s4;s5;s2s3s7;s6;s1s8;s10s11;s7;s3;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.9350650 0.3621439 0.3056317 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= 4656 NPrTT= 23729 LenC2= 4248 LenP2D= 14766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.39D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -990.953653764888 -990.766171706451 0.187482058437 -991.086492043042 -0.320320336591 -991.094026640612 -0.007534597570 -991.184537017423 -0.090510376810 -991.198414337249 -0.013877319826 -991.199872022849 -0.001457685600 -991.200084989625 -0.000212966776 -991.200113603162 -0.000028613537 -991.200115075590 -0.000001472428 -991.200093385746 0.000021689845 -991.200093420623 -0.000000034877 -991.200093379187 0.000000041436 -991.200093552647 -0.000000173460 -991.200093566486 -0.000000013838 -991.200093567495 -0.000000001009 -991.200093567559 -0.000000000064 -991.200093567581 -0.000000000023 -991.200093567571 0.000000000010 -991.200093568 19 9.874218041215e+02 -3.935820396160e+03 1.154435111228e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407858. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.10D-15 1.59D-09 XBig12= 7.73D+02 2.17D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.10D-15 1.59D-09 XBig12= 2.11D+02 2.05D+00. 60 vectors produced by pass 2 Test12= 8.10D-15 1.59D-09 XBig12= 7.64D-01 1.78D-01. 60 vectors produced by pass 3 Test12= 8.10D-15 1.59D-09 XBig12= 8.20D-04 3.15D-03. 52 vectors produced by pass 4 Test12= 8.10D-15 1.59D-09 XBig12= 1.77D-07 4.86D-05. 11 vectors produced by pass 5 Test12= 8.10D-15 1.59D-09 XBig12= 1.87D-11 4.42D-07. 2 vectors produced by pass 6 Test12= 8.10D-15 1.59D-09 XBig12= 2.73D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 305 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.818 -8.972 119.116 0.005 0.010 51.262 487.941 -54.639 261.208 0.009 0.027 76.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT688.300S 2018-02-22T09:57:19.000+01:00 -100.72083 -18.75593 -14.07666 -14.02844 -10.02495 -9.99309 -9.99237 -9.97400 -9.96715 -9.94572 -9.93774 -9.93697 -9.89838 -9.19984 -7.02567 -7.01191 -7.01140 -0.97447 -0.91309 -0.86861 -0.82804 -0.77773 -0.71508 -0.71136 -0.66216 -0.62446 -0.60554 -0.57673 -0.52684 -0.50253 -0.49200 -0.44586 -0.43885 -0.43017 -0.42026 -0.38732 -0.38159 -0.37977 -0.36452 -0.35862 -0.35468 -0.34728 -0.33449 -0.31168 -0.28610 -0.27963 -0.25539 -0.24064 -0.21951 -0.21122 -0.11203 -0.06639 -0.05545 -0.03208 0.01632 0.03905 0.08424 0.09349 0.11099 0.11342 0.13205 0.13803 0.14762 0.14995 0.16442 0.17398 0.17878 0.18734 0.21877 0.22920 0.23382 0.24782 0.25536 0.26075 0.26851 0.28376 0.28817 0.29984 0.30576 0.32526 0.33275 0.33953 0.34109 0.35651 0.36183 0.36265 0.38119 0.39266 0.39854 0.40529 0.42166 0.42523 0.42799 0.46120 0.47344 0.49575 0.50843 0.51423 0.53476 0.56221 0.57976 0.59895 0.60935 0.62309 0.64717 0.67117 0.68210 0.69805 0.71527 0.76348 0.78319 0.79458 0.81022 0.82177 0.84405 0.87441 0.89960 0.91397 0.93998 0.94257 0.96207 1.00264 1.01967 1.05812 1.09181 1.09339 1.10922 1.15028 1.17697 1.25001 1.28991 1.38481 1.41147 1.47579 1.68520 5.85758 5.89147 5.89259 8.79406 22.24041 22.37149 22.49574 22.54570 22.55731 22.61966 22.63170 22.65614 22.74336 31.46127 31.53442 41.54650 217.69674 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 Cl O N N C C C C C C C C C H H H H H H H -0.039426 -0.228864 -0.415418 0.014221 0.417339 0.002611 0.066351 -0.360150 0.049374 -0.312956 -0.081767 -0.223246 -0.758016 0.337382 0.262753 0.269285 0.264222 0.246135 0.246122 0.244047 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N N C C C C C C C C C -0.039426 -0.228864 -0.078037 0.014221 0.417339 0.002611 0.066351 -0.097396 0.049374 -0.043671 -0.081767 0.040976 -0.021712 0.00000 -6.08888801e-01 1.66594401e-01 1.89331923e-05 2.28817613e+02 -8.97161984e+00 1.19116350e+02 5.21451381e-03 1.02403644e-02 5.12623149e+01 -1.0247 0.0001 0.0016 0.0023 1.8950 9.3494 70.8555 98.7989 118.7784 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.8554 98.7952 118.7743 174.8553 190.7235 256.3102 274.5034 318.8294 350.3473 353.8268 421.3512 455.8084 469.7628 503.2296 578.4841 586.6470 604.8539 688.2429 699.7264 727.8119 744.8977 772.8507 820.2526 827.2001 857.9677 913.0944 961.9117 1001.4311 1033.4468 1066.1943 1120.2325 1152.2023 1224.7657 1249.6569 1274.3829 1290.5042 1349.6784 1392.7545 1398.0260 1437.4717 1443.5115 1457.9253 1471.1032 1546.6169 1569.9513 1612.1026 1622.6193 2991.0852 3065.6979 3130.5780 3155.8630 3166.6813 3187.4398 3503.0663 5.0201 6.7515 1.0616 8.6353 4.9590 4.9839 3.5703 8.9487 7.4685 4.3186 4.7309 6.8949 3.1907 5.7657 5.7657 4.6727 7.3051 2.1687 6.4361 8.1454 1.9697 2.7299 3.7431 1.5504 1.5554 5.1128 1.3444 1.9361 1.5717 2.0930 1.4845 4.1778 2.3233 1.7811 2.3569 4.8027 2.1796 1.3195 5.8878 1.4279 1.0458 2.5865 2.6360 6.8555 7.3786 6.5663 5.8633 1.0378 1.0952 1.1002 1.0929 1.0890 1.0976 1.0770 0.0148 0.0388 0.0088 0.1556 0.1063 0.1929 0.1585 0.5360 0.5401 0.3185 0.4949 0.8440 0.4148 0.8603 1.1368 0.9475 1.5746 0.6052 1.8567 2.5422 0.6439 0.9607 1.4838 0.6251 0.6746 2.5116 0.7329 1.1440 0.9890 1.4018 1.0976 3.2678 2.0533 1.6388 2.2553 4.7126 2.3393 1.5080 6.7800 1.7383 1.2840 3.2392 3.3611 9.6617 10.7151 10.0544 9.0955 5.4705 6.0648 6.3531 6.4133 6.4341 6.5699 7.7871 0.0227 2.6055 1.2743 0.6229 2.5281 6.6568 5.5372 9.8258 1.1697 0.9821 2.4188 15.4293 8.7626 2.1637 19.0932 3.2481 4.6542 8.6944 6.9550 10.2161 33.6357 51.9234 0.5083 43.2743 51.6527 36.6124 1.0391 31.0627 3.8558 33.1501 17.5162 41.9206 4.0042 4.1069 23.5989 3.6822 8.7439 40.6697 16.0105 16.9629 16.0181 1.3404 42.6915 22.6261 41.9855 255.8057 302.1122 4.5613 9.4632 9.3967 1.1220 0.4946 1.5605 31.4976 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 -0.04 0.00 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 -0.18 0.00 0.00 -0.05 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