Gaussian 09 GINC-KIMIK2069 CBGUSER 000206063 EM64L-G09RevD.01 15-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 285.0612999999998 0 1 AuxInfo=1/0/N:13,12,18,19,15,9,11,8,6,7,17,10,16,14,2,1,5,3,4/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32ClClOO1NC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s7;s6;s8;s1s10;s10;s3s4s11;s2s14;s15;s17s18;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8491.inp" -scrdir="/scratch/" chk=000206063.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 000206063 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 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 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 3 0 0 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 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 5 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 17 18 18 19 14 17 16 32 16 6 8 10 7 12 9 11 9 13 20 14 15 16 21 22 23 24 25 26 27 28 17 18 29 19 19 30 31 1.703 1.7138 1.3771 0.9936 1.2094 1.4171 1.4215 1.4344 1.3964 1.4742 1.4353 1.4844 1.3862 1.4765 1.0708 1.4094 1.4052 1.5042 1.1147 1.1157 1.0988 1.1103 1.0993 1.1008 1.1016 1.0995 1.4006 1.3969 1.0917 1.3972 1.3982 1.0913 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 16 6 6 8 5 5 7 6 6 9 5 5 9 7 7 8 5 5 14 7 7 7 16 16 21 6 6 6 23 23 24 8 8 8 26 26 27 1 1 10 10 10 18 3 3 4 2 2 14 15 15 19 17 17 18 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 32 8 10 10 7 12 12 9 11 11 9 13 13 8 20 20 14 15 15 16 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 17 17 18 29 29 4 11 11 14 19 19 19 30 30 18 31 31 112.8983 109.0758 125.9379 124.9824 106.8585 123.2882 129.8507 108.4637 126.6509 124.8793 107.3328 122.2639 130.3968 108.2644 125.1364 126.5979 120.5029 119.6654 119.8299 110.8783 110.4796 110.3265 108.7599 110.1345 106.1434 113.3662 110.3852 111.6948 106.0864 107.7276 107.2414 111.0512 111.6833 112.2288 106.9111 107.1657 107.5225 120.6967 120.074 119.2291 119.9531 119.6095 120.4363 119.4291 110.092 130.4531 119.3864 119.491 121.1224 120.6454 119.6987 119.6555 119.2189 120.1511 120.63 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 32 32 8 8 10 10 6 6 10 10 6 6 8 8 5 5 12 12 5 5 5 7 7 7 6 6 11 11 6 6 6 9 9 9 5 5 13 13 5 5 5 9 9 9 5 5 15 15 5 5 14 14 7 7 21 21 22 22 1 1 10 10 10 10 29 29 2 2 14 14 15 15 30 30 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 12 12 12 12 12 12 9 9 9 9 11 11 11 11 11 11 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 11 7 12 7 12 9 13 9 13 14 15 14 15 9 11 9 11 23 24 25 23 24 25 8 20 8 20 16 21 22 16 21 22 7 20 7 20 26 27 28 26 27 28 1 17 1 17 18 29 18 29 3 4 3 4 3 4 2 19 2 19 19 30 19 30 18 31 18 31 17 31 17 31 2.7629 -178.8941 0.6913 -179.8451 -179.994 -0.5304 -0.4561 178.7019 -179.7789 -0.6209 -73.1299 107.3507 106.0796 -73.4398 -0.6567 178.472 179.9274 -0.9439 26.216 145.0684 -95.7128 -154.4527 -35.6004 83.6185 0.3872 -179.2207 -178.7607 1.6314 68.0567 -52.5993 -169.6552 -112.9507 126.3933 9.3374 0.0445 179.6452 -179.0206 0.5801 -178.7869 -59.5474 61.2841 0.1577 119.3972 -119.7713 -0.0591 -179.8967 179.4595 -0.3781 179.6417 -0.7379 0.119 179.7394 111.6253 -70.2713 -126.7049 51.3984 -10.7744 167.3289 0.3599 -179.4671 -179.8015 0.3716 0.1561 179.9317 -179.4611 0.3146 -179.9273 0.0965 -0.1005 179.9233 -0.1663 179.8098 -179.942 0.0341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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= 11026 NPrTT= 55051 LenC2= 9645 LenP2D= 30736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.19D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00134 0.00158 0.00277 0.01057 0.01361 0.01492 0.01584 0.01616 0.01776 0.01930 0.01989 0.02025 0.02081 0.02091 0.02111 0.02120 0.02124 0.02163 0.02584 0.03436 0.03862 0.04574 0.05576 0.06653 0.07175 0.07186 0.07417 0.07540 0.09836 0.13099 0.15352 0.15829 0.15975 0.15994 0.15999 0.16013 0.16015 0.16037 0.16051 0.16095 0.16215 0.18847 0.22165 0.22853 0.23950 0.23955 0.24743 0.24824 0.24962 0.25000 0.25023 0.25087 0.25455 0.25552 0.26177 0.27326 0.28729 0.31991 0.32121 0.32192 0.32608 0.33558 0.33607 0.33745 0.33777 0.33847 0.34622 0.34638 0.34671 0.34783 0.34930 0.35137 0.35638 0.37301 0.37739 0.40363 0.40508 0.41417 0.41987 0.42928 0.44569 0.44925 0.45575 0.46153 0.46944 0.47888 0.49006 0.49254 1.01594 RFO step: Lambda=-3.16916400D-08. 1 2 0.00099513 0.00000064 0.00000047 0.00000007 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 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.40938 3.42394 2.65091 1.88241 2.36549 2.67465 2.67387 2.70667 2.65051 2.83953 2.72688 2.86880 2.63774 2.83767 2.05852 2.68614 2.67372 2.87678 2.08594 2.08252 2.09187 2.08206 2.09268 2.08316 2.09248 2.09223 2.66961 2.66538 2.06782 2.66437 2.66736 2.06765 2.06674 1.90483 1.92168 2.17575 2.18560 1.86247 2.13415 2.28603 1.88417 2.19872 2.20019 1.86153 2.13559 2.28604 1.89491 2.20163 2.18665 2.11551 2.08817 2.07949 1.93995 1.93978 1.91647 1.87065 1.90049 1.89518 1.94996 1.91413 1.96734 1.86338 1.87317 1.89194 1.90801 1.95815 1.96184 1.87738 1.88025 1.87472 2.08313 2.10910 2.09087 2.10589 2.06306 2.11421 2.12756 1.94704 2.20839 2.10920 2.06530 2.10868 2.09753 2.09838 2.08726 2.08384 2.08540 2.11395 0.04762 -3.07380 0.00552 -3.10446 -3.11794 0.05527 -0.00412 -3.13867 3.11921 -0.01533 -1.75969 1.37666 1.40275 -1.74408 -0.00469 -3.13127 3.10150 -0.02508 0.98863 3.05117 -1.12241 -2.11285 -0.05031 2.05929 0.00227 -3.13680 3.12883 -0.01025 1.36071 -0.72123 -2.81848 -1.76320 2.43804 0.34079 0.00111 3.14021 3.13482 -0.00926 3.05060 -1.15150 0.96357 -0.08205 1.99904 -2.16908 0.02067 -3.13514 -3.11571 0.01167 -3.13959 0.00929 -0.00313 -3.13743 1.59104 -1.52925 -2.56934 0.59356 -0.52236 2.64054 -0.02052 3.11659 3.13550 -0.01058 -0.00670 -3.14071 3.12738 -0.00662 3.13796 -0.00271 0.00074 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-0.00004 0.00005 0.00004 -0.00009 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00007 0.00008 0.00007 0.00034 -0.00005 0.00021 -0.00011 0.00030 0.00001 0.00042 -0.00152 -0.00162 -0.00166 -0.00176 -0.00001 0.00009 -0.00030 -0.00021 -0.00061 -0.00075 -0.00063 -0.00027 -0.00041 -0.00029 -0.00006 -0.00023 -0.00016 -0.00033 0.00050 0.00057 0.00051 0.00061 0.00069 0.00062 0.00011 0.00027 -0.00036 -0.00019 0.00009 0.00009 0.00011 0.00062 0.00062 0.00064 0.00014 -0.00001 0.00024 0.00009 0.00007 0.00013 -0.00003 0.00004 0.00150 0.00151 0.00135 0.00136 0.00156 0.00157 -0.00019 -0.00023 -0.00004 -0.00008 -0.00004 0.00001 -0.00011 -0.00005 -0.00003 -0.00003 0.00001 0.00001 0.00005 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00007 -0.00001 0.00006 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 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0.00003 -0.00002 -0.00009 -0.00002 -0.00002 0.00004 -0.00001 -0.00007 0.00004 -0.00003 -0.00010 -0.00013 -0.00020 -0.00002 0.00008 0.00006 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00010 -0.00001 0.00000 0.00001 0.00005 -0.00003 0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00003 -0.00004 0.00000 0.00001 0.00006 -0.00001 -0.00006 0.00007 -0.00002 -0.00004 0.00005 0.00003 0.00006 -0.00009 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00025 -0.00005 0.00000 0.00005 0.00014 0.00012 -0.00001 -0.00004 0.00005 -0.00011 0.00003 0.00007 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00003 0.00006 -0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00008 0.00008 -0.00016 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00004 -0.00006 0.00002 0.00005 0.00004 0.00004 0.00020 -0.00037 -0.00020 -0.00004 0.00041 0.00036 0.00081 -0.00101 -0.00117 -0.00147 -0.00163 -0.00002 0.00002 -0.00021 -0.00018 0.00044 0.00027 0.00037 0.00066 0.00049 0.00059 -0.00001 -0.00029 -0.00004 -0.00032 0.00051 0.00065 0.00053 0.00055 0.00069 0.00057 0.00003 0.00031 -0.00047 -0.00019 0.00039 0.00038 0.00041 0.00096 0.00094 0.00098 0.00024 -0.00009 0.00039 0.00006 0.00012 0.00018 -0.00004 0.00002 0.00189 0.00186 0.00171 0.00169 0.00195 0.00193 -0.00027 -0.00037 0.00007 -0.00004 -0.00002 -0.00001 -0.00008 -0.00007 -0.00012 -0.00006 -0.00001 0.00005 0.00004 -0.00002 0.00003 -0.00003 3.40928 3.42381 2.65071 1.88239 2.36557 2.67471 2.67389 2.70668 2.65048 2.83952 2.72689 2.86890 2.63773 2.83767 2.05853 2.68619 2.67369 2.87679 2.08592 2.08248 2.09187 2.08204 2.09267 2.08316 2.09248 2.09224 2.66963 2.66541 2.06782 2.66440 2.66732 2.06765 2.06675 1.90489 1.92168 2.17569 2.18567 1.86245 2.13412 2.28608 1.88420 2.19877 2.20010 1.86153 2.13556 2.28606 1.89490 2.20163 2.18665 2.11553 2.08813 2.07951 1.93970 1.93973 1.91647 1.87070 1.90063 1.89530 1.94994 1.91409 1.96739 1.86327 1.87320 1.89201 1.90801 1.95818 1.96181 1.87735 1.88024 1.87475 2.08319 2.10906 2.09084 2.10589 2.06308 2.11418 2.12764 1.94712 2.20823 2.10920 2.06532 2.10866 2.09751 2.09837 2.08728 2.08388 2.08534 2.11397 0.04767 -3.07377 0.00556 -3.10426 -3.11830 0.05507 -0.00416 -3.13826 3.11958 -0.01452 -1.76070 1.37549 1.40128 -1.74571 -0.00471 -3.13125 3.10129 -0.02525 0.98907 3.05144 -1.12204 -2.11219 -0.04983 2.05987 0.00227 -3.13709 3.12879 -0.01057 1.36123 -0.72058 -2.81795 -1.76265 2.43872 0.34136 0.00113 3.14052 3.13435 -0.00946 3.05099 -1.15112 0.96399 -0.08109 1.99998 -2.16810 0.02091 -3.13523 -3.11532 0.01173 -3.13947 0.00947 -0.00316 -3.13740 1.59292 -1.52738 -2.56763 0.59525 -0.52041 2.64247 -0.02079 3.11621 3.13557 -0.01061 -0.00672 -3.14071 3.12730 -0.00669 3.13785 -0.00276 0.00073 -3.13988 0.00794 -3.13466 -3.14121 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000011 0.003767 0.000995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.166503e-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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 17 18 18 19 14 17 16 32 16 6 8 10 7 12 9 11 9 13 20 14 15 16 21 22 23 24 25 26 27 28 17 18 29 19 19 30 31 1.8042 1.8119 1.4028 0.9961 1.2518 1.4154 1.415 1.4323 1.4026 1.5026 1.443 1.5181 1.3958 1.5016 1.0893 1.4214 1.4149 1.5223 1.1038 1.102 1.107 1.1018 1.1074 1.1024 1.1073 1.1072 1.4127 1.4105 1.0942 1.4099 1.4115 1.0942 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 16 6 6 8 5 5 7 6 6 9 5 5 9 7 7 8 5 5 14 7 7 7 16 16 21 6 6 6 23 23 24 8 8 8 26 26 27 1 1 10 10 10 18 3 3 4 2 2 14 15 15 19 17 17 18 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 32 8 10 10 7 12 12 9 11 11 9 13 13 8 20 20 14 15 15 16 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 17 17 18 29 29 4 11 11 14 19 19 19 30 30 18 31 31 109.1386 110.1044 124.6612 125.2256 106.7116 122.278 130.9797 107.9552 125.9772 126.0615 106.6579 122.3602 130.9804 108.5701 126.1442 125.2855 121.2099 119.6436 119.1458 111.1507 111.1413 109.8054 107.1804 108.8898 108.5859 111.7243 109.6717 112.7202 106.7637 107.3245 108.4003 109.3206 112.1939 112.4053 107.5657 107.7302 107.4133 119.3544 120.8423 119.7982 120.6586 118.2048 121.1352 121.9003 111.5569 126.5313 120.8481 118.3331 120.8184 120.1794 120.2281 119.591 119.3951 119.4844 121.1205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 32 32 8 8 10 10 6 6 10 10 6 6 8 8 5 5 12 12 5 5 5 7 7 7 6 6 11 11 6 6 6 9 9 9 5 5 13 13 5 5 5 9 9 9 5 5 15 15 5 5 14 14 7 7 21 21 22 22 1 1 10 10 10 10 29 29 2 2 14 14 15 15 30 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 16 16 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 12 12 12 12 12 12 9 9 9 9 11 11 11 11 11 11 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 11 7 12 7 12 9 13 9 13 14 15 14 15 9 11 9 11 23 24 25 23 24 25 8 20 8 20 16 21 22 16 21 22 7 20 7 20 26 27 28 26 27 28 1 17 1 17 18 29 18 29 3 4 3 4 3 4 2 19 2 19 19 30 19 30 18 31 18 31 17 31 17 2.7284 -176.116 0.3163 -177.8725 -178.6446 3.1667 -0.2359 -179.8323 178.7178 -0.8786 -100.8228 78.8771 80.3718 -99.9284 -0.2689 -179.4084 177.7026 -1.4369 56.6445 174.8191 -64.3096 -121.0574 -2.8828 117.9884 0.1302 -179.7256 179.2687 -0.5871 77.9632 -41.3234 -161.4871 -101.0241 139.6893 19.5257 0.0635 179.9208 179.6119 -0.5308 174.7864 -65.9758 55.2087 -4.7014 114.5364 -124.2791 1.1843 -179.6302 -178.517 0.6685 -179.8853 0.5325 -0.1793 -179.7614 91.1597 -87.6193 -147.2125 34.0084 -29.9289 151.2921 -1.176 178.5672 179.6509 -0.6059 -0.3841 -179.9492 179.1857 -0.3794 179.7921 -0.1551 0.0426 -179.9046 0.4524 -179.6014 -179.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.0612999999998 AuxInfo=1/0/N:13,12,18,19,15,9,11,8,6,7,17,10,16,14,2,1,5,3,4/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32ClClOO1NC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s7;s6;s8;s1s10;s10;s3s4s11;s2s14;s15;s17s18;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.095084 0.000000 6.073059 9.124074 0.000000 4.966425 7.771415 2.235128 0.000000 3.015498 5.160823 5.337748 4.656671 0.000000 3.393131 5.850190 4.316932 3.386203 1.417052 0.000000 4.340040 7.050257 3.346648 3.138375 2.259561 1.396379 0.000000 3.876048 6.130843 5.211329 5.141201 1.421539 2.312033 2.286669 0.000000 4.579949 7.191915 4.064249 4.376408 2.261968 2.297722 1.435320 1.386213 0.000000 2.708716 4.000028 6.618520 5.662720 1.434358 2.539936 3.651659 2.533015 3.647100 0.000000 5.439439 8.250044 2.362674 2.466939 3.706930 2.574527 1.484449 3.716479 2.588544 5.048673 0.000000 3.533765 5.655914 4.791663 3.180612 2.544494 1.474206 2.600260 3.724902 3.745865 3.068850 3.227756 0.000000 4.460226 6.236894 6.456463 6.544951 2.538042 3.720174 3.739984 1.476491 2.598940 3.032986 5.123303 5.052247 0.000000 1.702972 2.693485 6.973256 5.835221 2.469029 3.297165 4.468204 3.521998 4.570012 1.409417 5.775761 3.484945 3.905719 0.000000 4.008387 4.506179 7.751524 6.809279 2.454993 3.523242 4.560637 3.272420 4.442493 1.405172 5.932480 3.953449 3.432395 2.435415 0.000000 5.268130 8.206734 1.377130 1.209396 4.397659 3.193616 2.461228 4.571668 3.567236 5.616255 1.504174 3.473674 5.960396 6.009605 6.709628 0.000000 2.693045 1.713844 8.344382 7.088995 3.742036 4.597042 5.823402 4.750649 5.895589 2.424077 7.124503 4.579538 4.877626 1.400640 2.792336 7.351923 0.000000 4.506638 3.987703 8.998105 7.903622 3.734410 4.762035 5.894194 4.569786 5.797261 2.426120 7.251108 4.945545 4.509457 2.803755 1.396929 7.929208 2.411299 0.000000 3.998191 2.692042 9.269142 8.034754 4.245547 5.209617 6.436198 5.188437 6.422489 2.811247 7.778628 5.217436 5.141958 2.436591 2.428476 8.218522 1.397205 1.398189 0.000000 5.475187 8.129734 4.061432 4.886931 3.302513 3.325580 2.230622 2.199535 1.070753 4.645877 2.920703 4.737578 2.993224 5.551249 5.367256 3.898882 6.863661 6.715359 7.375117 0.000000 5.995963 8.608038 3.142342 2.785216 4.118121 2.873625 2.145711 4.336952 3.346697 5.346544 1.114715 3.161052 5.763609 6.152740 6.064858 2.140937 7.423189 7.352190 7.959550 3.746161 0.000000 6.267836 9.126362 2.384101 3.312028 4.372781 3.460573 2.144503 4.031172 2.702029 5.783216 1.115667 4.296118 5.290534 6.593016 6.596752 2.159302 7.959756 7.962237 8.572004 2.603603 1.782940 0.000000 2.904793 4.665823 5.588314 3.861902 2.738742 2.159978 3.461886 4.090308 4.411970 2.750274 4.240747 1.098791 5.239097 2.788337 3.669361 4.323277 3.717252 4.415152 4.443848 5.451715 4.252807 5.300589 0.000000 3.884183 6.222623 4.138320 2.231024 3.386831 2.132229 2.830581 4.397394 4.147277 4.036869 2.997037 1.110315 5.789241 4.254822 5.029825 2.804151 5.368252 5.998224 6.151761 5.028860 2.942666 4.111794 1.765285 0.000000 4.504741 6.280738 5.395697 3.799832 3.123148 2.140070 3.106732 4.267422 4.257993 3.546627 3.558057 1.099303 5.567517 4.162354 4.081267 4.037995 5.097665 5.036687 5.487910 5.211561 3.147913 4.574806 1.775219 1.778993 0.000000 5.337912 7.239003 6.515233 6.963045 3.448247 4.440071 4.131609 2.135279 2.770419 4.114208 5.353157 5.859189 1.100798 4.958435 4.486570 6.227003 5.944096 5.557758 6.213281 2.747017 6.070059 5.292598 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-779.4406 468.2452 233.9615 269.0107 67.2282 64.3052 39.2064 -1230.9538 -1121.8363 -416.8931 122.6277 102.7360 81.8703 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 0 285.0612999999998 AuxInfo=1/0/N:13,12,18,19,15,9,11,8,6,7,17,10,16,14,2,1,5,3,4/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32ClClOO1NC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s7;s6;s8;s1s10;s10;s3s4s11;s2s14;s15;s17s18;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.266876 0.000000 6.126813 9.285125 0.000000 5.856287 8.618466 2.321772 0.000000 3.067930 5.295949 5.151503 4.888839 0.000000 3.824159 6.212795 4.264807 3.651989 1.415362 0.000000 4.572162 7.318224 3.235189 3.289897 2.261018 1.402592 0.000000 3.536135 6.031907 4.926573 5.307931 1.414953 2.319937 2.305105 0.000000 4.419117 7.216416 3.778259 4.478828 2.254497 2.301603 1.443004 1.395833 0.000000 2.791027 4.131570 6.447977 5.922901 1.432306 2.522026 3.645683 2.528145 3.641674 0.000000 5.812821 8.632431 2.419632 2.480531 3.738327 2.602623 1.518104 3.773461 2.639307 5.066475 0.000000 4.315137 6.234615 4.911860 3.538151 2.555890 1.502613 2.643736 3.750431 3.782597 3.034540 3.281307 0.000000 3.775339 5.856125 6.137753 6.727225 2.555678 3.750376 3.784696 1.501633 2.636742 3.046484 5.209200 5.090546 0.000000 1.804168 2.811327 6.931996 6.392781 2.486352 3.494045 4.580670 3.354725 4.508396 1.421443 5.964434 3.828129 3.562207 0.000000 4.105449 4.624232 7.502600 6.824591 2.461306 3.307779 4.457261 3.468493 4.526740 1.414874 5.791445 3.532931 3.841160 2.445685 0.000000 5.772374 8.730739 1.402803 1.251762 4.460803 3.315410 2.507960 4.580216 3.538039 5.694766 1.522325 3.696937 5.975675 6.298638 6.620434 0.000000 2.804301 1.811872 8.309343 7.618893 3.770809 4.745720 5.921201 4.646702 5.865105 2.451941 7.288408 4.828929 4.626659 1.412697 2.812622 7.625350 0.000000 4.630431 4.093357 8.787528 7.979463 3.757981 4.610787 5.826868 4.734156 5.881919 2.454890 7.146630 4.596460 4.851934 2.826532 1.410459 7.889726 2.435950 0.000000 4.120577 2.774090 9.150361 8.339095 4.273700 5.209013 6.453413 5.220481 6.452409 2.841526 7.809429 5.161057 5.187063 2.454478 2.446101 8.338752 1.409923 1.411507 0.000000 5.208404 8.085276 3.732526 4.949409 3.308659 3.352805 2.263438 2.211702 1.089322 4.652519 2.999366 4.802289 3.019778 5.455265 5.510280 3.843253 6.805521 6.852586 7.417646 0.000000 6.404566 8.986691 3.273418 2.662986 4.136195 2.846358 2.175282 4.426959 3.449794 5.328128 1.103832 3.098495 5.894595 6.328596 5.835859 2.128058 7.559456 7.151199 7.925599 3.909324 0.000000 6.535906 9.437420 2.482990 3.290154 4.388536 3.459631 2.157033 4.094792 2.769223 5.784467 1.102021 4.313481 5.393065 6.726640 6.477996 2.148998 8.077058 7.871279 8.586242 2.723407 1.791179 0.000000 3.731360 5.490212 5.256867 3.760912 2.873236 2.171307 3.365017 4.144101 4.362868 3.015866 4.055081 1.106971 5.353502 3.394429 3.683340 4.133676 4.294180 4.521764 4.792112 5.395927 4.005397 5.117335 0.000000 5.133007 7.207609 4.457370 2.769804 3.448855 2.141581 2.793892 4.452904 4.155888 4.109613 2.875491 1.101778 5.887952 4.865664 4.597412 3.111712 5.884916 5.661972 6.238165 5.055645 2.478055 3.948571 1.772807 0.000000 4.923863 6.351656 5.900685 4.504677 2.937867 2.183929 3.362000 4.207299 4.394990 3.089047 4.018700 1.107398 5.432959 4.038609 3.114012 4.649957 4.813707 4.069299 4.835652 5.425628 3.634032 4.971590 1.783758 1.791789 0.000000 4.646948 6.848632 6.163267 7.105023 3.445414 4.448636 4.150823 2.136691 2.783100 4.118504 5.416778 5.885020 1.102359 4.638106 4.863364 6.207152 5.703297 5.894885 6.263340 2.744256 6.190102 5.380573 6.230370 6.570330 6.277415 0.000000 3.099712 5.128473 6.432014 6.982776 2.941010 4.195056 4.374251 2.176507 3.331328 3.141757 5.803518 5.417412 1.107294 3.184018 4.120678 6.339727 4.173012 4.930566 4.955256 3.732792 6.541536 6.079824 5.458157 6.258612 5.837766 1.782715 0.000000 4.310980 5.816558 7.050814 7.461243 2.875371 4.160930 4.390974 2.179011 3.381299 2.996623 5.841324 5.373891 1.107161 3.641341 3.394184 6.753207 4.461740 4.273548 4.741941 3.823033 6.380107 6.044984 5.678325 6.257195 5.496049 1.784478 1.784845 0.000000 4.950255 5.718385 7.437593 6.797097 2.655343 3.255944 4.249983 3.524438 4.376438 2.159327 5.477657 3.533172 4.033221 3.428203 1.094245 6.505183 3.906681 2.186965 3.444595 5.308732 5.403185 6.078818 3.987353 4.482097 2.952595 4.924861 4.572507 3.520812 0.000000 5.724551 4.945404 9.634785 8.764101 4.636736 5.391563 6.579183 5.571308 6.665977 3.445815 7.835302 5.285354 5.661139 3.920684 2.177259 8.677626 3.426606 1.094154 2.171359 7.611427 7.729820 8.529268 5.310103 6.293483 4.577860 6.647190 5.839363 4.950332 2.527117 0.000000 4.972530 2.880753 10.208340 9.332258 5.367325 6.280791 7.541555 6.290632 7.539869 3.935102 8.882999 6.138361 6.161165 3.439141 3.443825 9.386474 2.168387 2.187278 1.093672 8.494454 8.967979 9.672201 5.710582 7.192693 5.751267 7.215597 5.868909 5.655020 4.360349 2.517105 0.000000 6.314572 9.459719 0.996128 2.394438 5.772464 4.896893 4.037859 5.630985 4.597254 6.978065 3.284387 5.382277 6.798498 7.299674 8.101966 1.968856 8.641399 9.324247 9.570317 4.589926 4.036733 3.456500 5.557125 4.884597 6.424558 6.859942 6.961639 7.751238 8.130555 10.212007 10.598781 0.000000 0.5694947 0.1709697 0.1632298 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= 224 224 224 224 224 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 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= 11026 NPrTT= 55051 LenC2= 9607 LenP2D= 30487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.82D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 222 222 223 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1665.03910103923 -1665.06099373495 -0.021892695729 -1665.35678234184 -0.295788606881 -1665.23177281017 0.125009531661 -1665.44791896300 -0.216146152823 -1665.45750088129 -0.009581918297 -1665.45844943804 -0.000948556746 -1665.45866113246 -0.000211694424 -1665.45867763795 -0.000016505483 -1665.45858636035 0.000091277599 -1665.45858627260 0.000000087752 -1665.45858659831 -0.000000325714 -1665.45858679219 -0.000000193882 -1665.45858682681 -0.000000034614 -1665.45858682891 -0.000000002107 -1665.45858682907 -0.000000000158 -1665.45858682908 -0.000000000008 -1665.45858682908 -0.000000000005 -1665.45858683 18 1.660300800722e+03 -7.268671841386e+03 2.270788981042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.66243554e-01 -1.04013249e+00 -1.51909916e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 8 8 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 1 1 1 0.031918804 0.032500434 0.023192098 -0.022533772 0.041714346 0.012567412 0.019655871 -0.010698632 0.022464069 -0.028608647 0.053477705 -0.032880315 0.006489239 -0.003217115 0.003061922 -0.002556140 -0.006478525 0.011790554 -0.012329793 -0.004771090 0.004416194 -0.000723095 0.004098541 -0.006892645 -0.004016743 0.006888873 -0.007915891 0.011777679 -0.006149540 -0.000364374 0.013359051 -0.012364249 -0.013257198 0.003503983 0.015158597 -0.011428957 -0.007015002 -0.005163619 0.009084196 -0.016600669 -0.026335422 -0.015788328 0.004153058 -0.005276751 -0.000896752 0.026899416 -0.036703782 0.018512304 0.006500149 -0.024693584 -0.009132832 -0.007605339 -0.008572430 -0.004565240 -0.007162159 -0.001507909 -0.002351011 0.007069572 -0.007750477 0.008530185 0.000540804 0.003701994 0.003222059 -0.004939077 0.008555207 -0.002142844 -0.003584168 -0.000399801 0.000076644 -0.003003053 -0.004156836 0.000114577 -0.001440318 -0.001963989 -0.006387464 0.002305325 0.000019518 -0.000532427 -0.003587425 0.001468950 0.002399584 -0.004382859 -0.003065592 -0.000905434 0.002364446 -0.000440088 -0.000250365 -0.001650660 -0.001199352 -0.000974220 -0.001558291 0.001352390 0.000106118 -0.003240186 0.001972226 -0.002871621 0.053477705 0.013596399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1665.47835498090 -1665.47843097973 -0.000075998831 -1665.47843076341 0.000000216321 -1665.47848265179 -0.000051888387 -1665.47848277760 -0.000000125806 -1665.47848305219 -0.000000274589 -1665.47848323007 -0.000000177878 -1665.47848328642 -0.000000056350 -1665.47848328714 -0.000000000729 -1665.47848328752 -0.000000000372 -1665.47848328749 0.000000000031 -1665.47848328755 -0.000000000068 -1665.47848329 12 1.659286558091e+03 -7.207875863227e+03 2.240934932424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 402653184 MDV= 37200409 LenX= 37200409 LenY= 37146144 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74385 1.22399 0.97512 1.00924 1.09673 0.91787 1.79795 1.79603 1.79311 0.22737 0.22775 0.22812 0.86615 0.83868 0.80009 0.82980 0.81865 0.77637 0.74384 1.22400 0.97487 1.00987 1.09339 0.92252 1.79786 1.79162 1.79779 0.22758 0.22829 0.22780 0.86272 0.78041 0.85913 0.84679 0.75165 0.86617 1.13239 0.85936 0.95729 0.88330 1.19606 1.12971 1.11384 0.44395 0.34678 0.34545 1.13254 0.85917 0.97684 0.85021 1.09000 1.12390 1.16150 0.40005 0.26774 0.38195 1.15915 0.83101 0.81841 0.76010 0.95624 1.10529 1.03764 0.09072 0.34127 0.22569 1.17435 0.81407 0.75163 0.35763 0.83388 0.86889 0.86343 -0.00673 0.13760 0.04647 1.17430 0.81409 0.74308 0.39937 0.86994 0.86179 0.88063 -0.14728 0.14631 -0.02915 1.17437 0.81419 0.75889 0.28914 0.90898 0.83271 0.82182 -0.04953 0.11626 -0.01144 1.17430 0.81413 0.74070 0.56013 0.90452 0.85662 0.88379 0.12954 0.26984 0.20046 1.17434 0.81398 0.76085 0.32616 0.83136 0.87333 0.87696 -0.09158 -0.08334 -0.02834 1.17419 0.81417 0.72304 0.71961 0.89862 0.86558 0.94520 0.15369 0.11480 0.22455 1.17415 0.81430 0.72056 0.72233 0.94714 0.90819 0.88936 0.24839 0.18925 0.18274 1.17417 0.81433 0.72150 0.71965 0.91826 0.92202 0.90071 0.21369 0.21620 0.19734 1.17445 0.81380 0.73677 0.74865 0.88743 0.84407 0.81720 -0.01398 0.12396 0.15139 1.17440 0.81403 0.75633 0.53910 0.91382 0.86160 0.83778 0.07770 0.21160 0.18281 1.17474 0.81390 0.81400 0.24699 0.72611 0.91747 0.75970 0.14647 0.09653 0.09090 1.17446 0.81390 0.74270 0.67194 0.88543 0.80985 0.85055 -0.06759 0.08895 0.11295 1.17440 0.81415 0.75646 0.52331 0.91073 0.85153 0.84731 0.01055 0.13060 0.18585 1.17439 0.81408 0.75467 0.54266 0.94094 0.84494 0.82700 0.15618 0.08675 0.09943 0.51457 0.22418 0.50822 0.25935 0.50830 0.24911 0.50707 0.24665 0.50720 0.22587 0.50956 0.26171 0.50905 0.24832 0.50727 0.24908 0.50823 0.26135 0.51135 0.21890 0.51341 0.24394 0.51003 0.22648 0.47429 0.15184 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 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 H H H 0.033127 -0.006291 -0.408137 -0.243893 -0.325521 0.158767 0.286922 0.344618 -0.534019 0.546273 -0.633452 -0.796404 -0.797861 -0.283737 -0.369177 0.213192 -0.083134 -0.204881 -0.241050 0.261250 0.232432 0.242587 0.246281 0.266933 0.228729 0.242627 0.243652 0.230418 0.269746 0.242650 0.263486 0.373868 0.00000 -8.15374385e-01 -1.09116954e+00 -3.88436188e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0725 -2.7735 -0.9873 3.6003 -115.0211 -126.1847 -120.9092 4.0767 10.8638 4.5475 5.6839 -5.4797 -0.2042 4.0767 10.8638 4.5475 92.2622 -71.2350 -43.3562 39.3572 -34.2062 -25.0681 30.6351 -35.8245 1.1592 17.8944 -5890.3254 -1427.7326 -1201.1339 361.4450 467.7930 238.1030 -30.1495 254.6862 -45.6611 -1265.8153 -1243.7292 -412.7574 115.3774 164.1295 84.0969 0 -1665.4784833 4.439E-9 2.569E-5 4.2258504,-4.074032,-0.1518183,3.0309099,8.0770004,3.380942 C01 [X(C14H13Cl2N1O2)] -0.8153744 -1.0911695 -0.3884362 @ -0.000015976 -0.000008442 -0.000022492 0.000018100 -0.000017079 -0.000017676 -0.000028989 0.000005137 -0.000068291 -0.000019861 0.000060946 -0.000061215 -0.000005922 -0.000036265 -0.000007447 0.000025651 0.000011690 -0.000001251 -0.000042186 0.000011498 0.000012932 0.000012176 0.000019093 0.000011661 0.000001068 0.000001723 0.000000377 -0.000022476 -0.000000386 -0.000013730 0.000051065 -0.000018048 -0.000043936 -0.000007681 -0.000010273 -0.000008768 -0.000008523 -0.000002032 -0.000004222 0.000028526 0.000016562 0.000038036 0.000026512 0.000008508 0.000005644 0.000045386 -0.000068189 0.000147479 -0.000029958 0.000039416 0.000021985 -0.000025629 0.000008601 -0.000000703 0.000018932 -0.000023624 -0.000017960 0.000001629 -0.000005872 0.000001780 -0.000004325 0.000001577 0.000009097 -0.000012387 -0.000001417 0.000007750 0.000006198 0.000001792 -0.000002047 -0.000001433 -0.000000424 0.000005820 -0.000002668 -0.000003655 -0.000000759 -0.000000812 0.000005351 0.000005253 -0.000002665 0.000003490 0.000001485 -0.000000336 -0.000000937 -0.000000312 -0.000000854 -0.000000185 0.000001229 0.000000752 0.000000966 0.000000179 -0.000002678 0.000008198 0.000000555 -0.000000638 -0.000007721 -0.000000452 285.0612999999998 AuxInfo=1/0/N:13,12,18,19,15,9,11,8,6,7,17,10,16,14,2,1,5,3,4/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32ClClOO1NC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s7;s6;s8;s1s10;s10;s3s4s11;s2s14;s15;s17s18;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000206063 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.0612999999998 0 1 AuxInfo=1/0/N:13,12,18,19,15,9,11,8,6,7,17,10,16,14,2,1,5,3,4/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32ClClOO1NC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s7;s6;s8;s1s10;s10;s3s4s11;s2s14;s15;s17s18;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9562.inp" -scrdir="/scratch/" chk=000206063-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 000206063 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 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 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 3 0 0 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 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| 0.000154 0.000050 0.091620 0.029913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.192027e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1642.1758555623 232 532 232 77 77 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 0 285.0612999999998 AuxInfo=1/0/N:13,12,18,19,15,9,11,8,6,7,17,10,16,14,2,1,5,3,4/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32ClClOO1NC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s7;s6;s8;s1s10;s10;s3s4s11;s2s14;s15;s17s18;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.266877 0.000000 6.126812 9.285125 0.000000 5.856287 8.618466 2.321773 0.000000 3.067929 5.295949 5.151503 4.888840 0.000000 3.824159 6.212795 4.264806 3.651989 1.415362 0.000000 4.572161 7.318224 3.235190 3.289898 2.261018 1.402591 0.000000 3.536135 6.031908 4.926573 5.307931 1.414954 2.319937 2.305105 0.000000 4.419117 7.216416 3.778260 4.478828 2.254497 2.301602 1.443004 1.395832 0.000000 2.791028 4.131570 6.447977 5.922901 1.432305 2.522026 3.645682 2.528146 3.641673 0.000000 5.812821 8.632431 2.419632 2.480531 3.738327 2.602623 1.518104 3.773461 2.639307 5.066475 0.000000 4.315137 6.234616 4.911860 3.538151 2.555890 1.502613 2.643736 3.750432 3.782597 3.034541 3.281307 0.000000 3.775339 5.856126 6.137752 6.727226 2.555678 3.750376 3.784696 1.501633 2.636741 3.046484 5.209200 5.090547 0.000000 1.804168 2.811327 6.931996 6.392781 2.486352 3.494045 4.580669 3.354725 4.508396 1.421443 5.964434 3.828130 3.562207 0.000000 4.105449 4.624233 7.502599 6.824591 2.461305 3.307779 4.457261 3.468494 4.526739 1.414873 5.791445 3.532931 3.841160 2.445685 0.000000 5.772373 8.730739 1.402803 1.251762 4.460803 3.315409 2.507960 4.580215 3.538039 5.694766 1.522325 3.696937 5.975674 6.298638 6.620433 0.000000 2.804301 1.811872 8.309343 7.618894 3.770809 4.745720 5.921201 4.646702 5.865105 2.451941 7.288408 4.828930 4.626660 1.412697 2.812622 7.625350 0.000000 4.630431 4.093358 8.787527 7.979463 3.757980 4.610787 5.826867 4.734156 5.881918 2.454890 7.146630 4.596460 4.851934 2.826532 1.410459 7.889726 2.435950 0.000000 4.120577 2.774090 9.150360 8.339095 4.273699 5.209013 6.453412 5.220481 6.452409 2.841526 7.809429 5.161057 5.187064 2.454478 2.446101 8.338751 1.409924 1.411507 0.000000 5.208404 8.085277 3.732526 4.949409 3.308659 3.352805 2.263438 2.211702 1.089323 4.652519 2.999367 4.802289 3.019778 5.455265 5.510280 3.843253 6.805521 6.852586 7.417647 0.000000 6.404566 8.986692 3.273417 2.662987 4.136195 2.846358 2.175283 4.426959 3.449794 5.328129 1.103831 3.098495 5.894595 6.328596 5.835859 2.128058 7.559456 7.151199 7.925599 3.909324 0.000000 6.535906 9.437421 2.482990 3.290154 4.388536 3.459631 2.157033 4.094792 2.769224 5.784467 1.102022 4.313481 5.393065 6.726640 6.477996 2.148998 8.077058 7.871278 8.586242 2.723408 1.791179 0.000000 3.731360 5.490212 5.256867 3.760912 2.873236 2.171307 3.365016 4.144101 4.362868 3.015866 4.055081 1.106971 5.353503 3.394429 3.683340 4.133676 4.294179 4.521764 4.792111 5.395927 4.005398 5.117335 0.000000 5.133007 7.207609 4.457370 2.769804 3.448854 2.141582 2.793892 4.452904 4.155888 4.109613 2.875491 1.101777 5.887952 4.865664 4.597411 3.111712 5.884915 5.661972 6.238165 5.055645 2.478055 3.948571 1.772808 0.000000 4.923862 6.351656 5.900685 4.504677 2.937867 2.183929 3.362000 4.207299 4.394990 3.089047 4.018700 1.107398 5.432959 4.038609 3.114012 4.649957 4.813706 4.069298 4.835651 5.425628 3.634032 4.971590 1.783758 1.791788 0.000000 4.646949 6.848633 6.163266 7.105023 3.445415 4.448635 4.150822 2.136691 2.783100 4.118504 5.416778 5.885021 1.102359 4.638106 4.863364 6.207151 5.703298 5.894884 6.263340 2.744256 6.190101 5.380573 6.230370 6.570330 6.277415 0.000000 3.099712 5.128473 6.432013 6.982777 2.941010 4.195056 4.374250 2.176506 3.331327 3.141757 5.803518 5.417413 1.107294 3.184018 4.120677 6.339726 4.173012 4.930566 4.955256 3.732792 6.541536 6.079824 5.458156 6.258612 5.837766 1.782715 0.000000 4.310981 5.816559 7.050814 7.461243 2.875371 4.160930 4.390973 2.179011 3.381299 2.996623 5.841324 5.373891 1.107162 3.641341 3.394183 6.753206 4.461740 4.273548 4.741941 3.823033 6.380107 6.044984 5.678325 6.257195 5.496048 1.784479 1.784846 0.000000 4.950255 5.718385 7.437592 6.797097 2.655343 3.255944 4.249983 3.524439 4.376438 2.159327 5.477657 3.533172 4.033221 3.428203 1.094245 6.505183 3.906681 2.186965 3.444595 5.308732 5.403185 6.078818 3.987353 4.482097 2.952595 4.924861 4.572506 3.520811 0.000000 5.724551 4.945404 9.634785 8.764102 4.636735 5.391564 6.579183 5.571309 6.665977 3.445815 7.835302 5.285355 5.661139 3.920684 2.177260 8.677626 3.426606 1.094155 2.171358 7.611428 7.729820 8.529268 5.310102 6.293482 4.577860 6.647191 5.839363 4.950333 2.527118 0.000000 4.972531 2.880753 10.208340 9.332258 5.367325 6.280791 7.541555 6.290632 7.539868 3.935102 8.882999 6.138362 6.161165 3.439141 3.443825 9.386473 2.168387 2.187278 1.093672 8.494455 8.967979 9.672201 5.710582 7.192693 5.751266 7.215597 5.868908 5.655019 4.360349 2.517105 0.000000 6.314572 9.459720 0.996128 2.394438 5.772464 4.896893 4.037860 5.630985 4.597254 6.978065 3.284387 5.382276 6.798498 7.299674 8.101966 1.968856 8.641399 9.324246 9.570317 4.589925 4.036733 3.456500 5.557126 4.884597 6.424558 6.859942 6.961638 7.751238 8.130555 10.212007 10.598781 0.000000 C14H13Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:13,12,18,19,15,9,11,8,6,7,17,10,16,14,2,1,5,3,4/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:32ClClOO1NC3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s5;s7;s6;s8;s1s10;s10;s3s4s11;s2s14;s15;s17s18;s9;s11;s11;s12;s12;s12;s13;s13;s13;s15;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5694947 0.1709697 0.1632298 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= 11026 NPrTT= 55051 LenC2= 9607 LenP2D= 30487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.82D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 222 222 223 223 223 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1665.08293103101 -1664.48240065748 0.600530373523 -1664.86984268155 -0.387442024064 -1665.20518154904 -0.335338867495 -1665.40845834276 -0.203276793720 -1665.43687167449 -0.028413331730 -1665.47259642500 -0.035724750510 -1665.47755301417 -0.004956589171 -1665.47829174101 -0.000738726835 -1665.47837482545 -0.000083084445 -1665.47838193520 -0.000007109744 -1665.47847528268 -0.000093347481 -1665.47847561994 -0.000000337262 -1665.47847547495 0.000000144993 -1665.47847577270 -0.000000297753 -1665.47847581317 -0.000000040469 -1665.47847581455 -0.000000001383 -1665.47847581462 -0.000000000066 -1665.47847581471 -0.000000000091 -1665.47847581467 0.000000000044 -1665.47847581 20 1.659286636085e+03 -7.207875984536e+03 2.240935017074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 402653184 MDV= 37200029 LenX= 37200029 LenY= 37145764 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= 27028 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604103. 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= 27028 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= 1.21D-14 1.01D-09 XBig12= 3.66D+02 8.53D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.21D-14 1.01D-09 XBig12= 9.30D+01 2.33D+00. 96 vectors produced by pass 2 Test12= 1.21D-14 1.01D-09 XBig12= 4.77D-01 9.89D-02. 96 vectors produced by pass 3 Test12= 1.21D-14 1.01D-09 XBig12= 5.01D-04 2.27D-03. 78 vectors produced by pass 4 Test12= 1.21D-14 1.01D-09 XBig12= 1.19D-07 2.58D-05. 14 vectors produced by pass 5 Test12= 1.21D-14 1.01D-09 XBig12= 1.15D-11 2.95D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.01D-09 XBig12= 2.30D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 479 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.644 0.567 161.163 14.936 10.877 150.312 378.175 -8.628 310.312 42.490 32.738 283.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2441.400S 2017-11-15T07:37:14.000+01:00 -100.72343 -100.72200 -18.80621 -18.76182 -14.04773 -10.03342 -9.99557 -9.99478 -9.98217 -9.94514 -9.94101 -9.93926 -9.92752 -9.92717 -9.91577 -9.89731 -9.89657 -9.89263 -9.88062 -9.20223 -9.20092 -7.02850 -7.02708 -7.01436 -7.01324 -7.01289 -7.01222 -1.01115 -0.93081 -0.90908 -0.84580 -0.79366 -0.78439 -0.74336 -0.71313 -0.69554 -0.68693 -0.66211 -0.65313 -0.58507 -0.57984 -0.57060 -0.55237 -0.51881 -0.50053 -0.47304 -0.46308 -0.44769 -0.43100 -0.42297 -0.41038 -0.41017 -0.40459 -0.39401 -0.38455 -0.37918 -0.37400 -0.36718 -0.36390 -0.35533 -0.35294 -0.34750 -0.33949 -0.33333 -0.32307 -0.31516 -0.31120 -0.30844 -0.30660 -0.29468 -0.27377 -0.27069 -0.25100 -0.23868 -0.23216 -0.20408 -0.17090 -0.07592 -0.07053 -0.05808 -0.04716 -0.00487 0.00759 0.03958 0.04670 0.05965 0.09024 0.09164 0.10080 0.11238 0.11653 0.11953 0.12212 0.13602 0.13922 0.14850 0.15217 0.15986 0.16156 0.17060 0.17119 0.17850 0.18190 0.19126 0.19962 0.20382 0.20568 0.21134 0.22713 0.22987 0.23987 0.24798 0.25978 0.26471 0.27203 0.27889 0.28882 0.31464 0.31805 0.32877 0.32968 0.33578 0.34018 0.34778 0.35234 0.36329 0.36370 0.36642 0.37563 0.38546 0.38897 0.39452 0.39665 0.39861 0.41228 0.42536 0.43088 0.44008 0.44505 0.45350 0.47258 0.48318 0.49597 0.49838 0.50610 0.50863 0.51634 0.52586 0.54972 0.56064 0.56563 0.57812 0.58777 0.60343 0.60788 0.62588 0.64523 0.66021 0.66456 0.68194 0.70126 0.70989 0.71680 0.73022 0.73835 0.74916 0.75569 0.76315 0.78007 0.81061 0.83417 0.85784 0.86434 0.88435 0.89032 0.90706 0.91912 0.93227 0.94246 0.97736 0.98125 0.99839 1.00736 1.02998 1.04853 1.07688 1.09082 1.10165 1.10989 1.12080 1.12479 1.12954 1.14589 1.16589 1.19691 1.21910 1.27324 1.30402 1.31944 1.32740 1.35826 1.43277 1.52661 1.59730 1.67091 5.84829 5.85314 5.88162 5.88841 5.90639 5.95369 8.75272 8.92325 22.24935 22.37324 22.44920 22.50023 22.51573 22.54659 22.61172 22.62821 22.63821 22.64097 22.65251 22.69226 22.74910 22.78464 31.55125 41.45163 41.52292 217.65212 217.84009 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 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 H H H 0.033114 -0.006322 -0.408115 -0.243882 -0.325705 0.159162 0.286561 0.344769 -0.533990 0.546319 -0.633484 -0.796476 -0.797933 -0.283803 -0.369087 0.213184 -0.083124 -0.204930 -0.241001 0.261215 0.232491 0.242648 0.246267 0.266948 0.228729 0.242634 0.243680 0.230431 0.269709 0.242662 0.263462 0.373866 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 Cl Cl O O N C C C C C C C C C C C C C C 0.033114 -0.006322 -0.034249 -0.243882 -0.325705 0.159162 0.286561 0.344769 -0.272774 0.546319 -0.158345 -0.054531 -0.081188 -0.283803 -0.099379 0.213184 -0.083124 0.037732 0.022461 0.00000 -6.84288744e-01 -1.24021795e+00 -1.46896806e-02 2.29643631e+02 5.66600315e-01 1.61162559e+02 1.49359944e+01 1.08768397e+01 1.50311808e+02 -5.5134 -0.0033 -0.0030 -0.0023 0.0432 3.4123 18.4352 22.7209 38.8559 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 18.0388 22.6204 38.8518 43.9320 54.2354 76.0572 84.7779 114.0363 120.4490 141.7745 189.2158 195.7893 209.2167 225.3788 231.3724 272.8150 285.8781 314.3670 337.3402 390.7239 399.2205 450.8153 466.2644 499.3484 507.4490 511.3144 559.3772 585.3047 600.1935 626.6655 638.9468 657.6344 709.9890 711.9630 741.3551 747.1764 790.4273 804.6591 840.6919 846.9196 912.1203 920.2550 975.2627 979.4539 999.9303 1033.9769 1038.2226 1040.7459 1047.9998 1050.0010 1097.4806 1132.2101 1149.8882 1155.5363 1191.2197 1204.3908 1260.4569 1278.4498 1314.8464 1331.6930 1352.0769 1370.1817 1403.5807 1407.7818 1410.8831 1419.6056 1452.3922 1456.2866 1462.6283 1464.6987 1476.1833 1477.6537 1550.3915 1562.9755 1590.8188 1597.4346 1657.3687 2967.1225 2968.5591 3026.1274 3036.0360 3038.2534 3094.2276 3094.9824 3098.9594 3150.4475 3166.2154 3180.6715 3209.2013 3505.7195 7.4649 6.8156 8.7669 4.7833 6.8755 1.1991 3.9684 2.3443 1.6719 2.6964 6.0361 8.0416 4.6617 3.8158 3.3942 4.4314 5.2823 5.8993 4.7308 6.1194 2.5197 7.7311 3.3726 6.0848 3.6531 3.9844 3.3982 3.9887 3.3130 3.3413 3.3514 2.2531 6.1692 4.0997 3.4193 6.0708 1.5747 1.4569 2.9438 5.1497 1.3738 1.9907 1.5685 1.3473 6.6556 1.7221 2.2516 2.1097 1.7464 1.6991 1.9656 2.8650 1.5858 1.4604 1.4245 1.4004 2.9238 1.3513 2.3968 4.8983 10.4484 3.3450 1.4051 2.2862 1.4066 3.0520 1.1100 2.4082 1.1427 1.1411 1.0674 1.2344 5.4935 6.8405 7.3106 6.3925 8.2782 1.0392 1.0387 1.0597 1.0978 1.0980 1.0961 1.1022 1.0962 1.0873 1.0932 1.0995 1.0982 1.0638 0.0014 0.0021 0.0078 0.0054 0.0119 0.0041 0.0168 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