Gaussian 09 GINC-KIMIK2019 CBGUSER 000247121 EM64L-G09RevD.01 28-Jan-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 369.97069999999985 0 1 AuxInfo=1/0/N:14,15,18,19,12,13,10,11,8,9,20,21,16,17,22,3,4,1,2,7,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:32ClClClClOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s5s8;s6s9;s8;s9;s8;s9;s1s12;s2s13;s14;s15;s3s16s18;s4s17s19;s5s6s7;s10;s10;s11;s11;s12;s13;s14;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8501.inp" -scrdir="/scratch/" chk=000247121.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247121 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 16 17 20 21 10 22 11 22 22 10 12 14 11 13 15 23 24 25 26 16 27 17 28 18 29 19 30 20 21 20 31 21 32 1.7134 1.7134 1.7128 1.7128 1.4665 1.3734 1.4665 1.3734 1.2054 1.5018 1.4014 1.404 1.5018 1.4014 1.4041 1.1102 1.1075 1.1102 1.1075 1.3972 1.0916 1.3973 1.0916 1.3959 1.0933 1.3959 1.0933 1.4004 1.4004 1.3984 1.0914 1.3985 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 10 10 12 11 11 13 5 5 5 8 8 23 6 6 6 9 9 25 8 8 16 9 9 17 8 8 18 9 9 19 1 1 12 2 2 13 14 14 20 15 15 21 3 3 16 4 4 17 5 5 6 5 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 12 14 14 13 15 15 8 23 24 23 24 24 9 25 26 25 26 26 16 27 27 17 28 28 18 29 29 19 30 30 12 20 20 13 21 21 20 31 31 21 32 32 16 18 18 17 19 19 6 7 7 115.0638 115.0644 119.8206 119.8645 120.309 119.8225 119.8627 120.3089 109.6477 100.6067 109.5792 112.2605 113.5547 110.4085 109.6488 100.6071 109.5796 112.2603 113.5544 110.4072 119.093 121.0117 119.8939 119.0933 121.0137 119.8916 120.3854 119.4098 120.2016 120.3853 119.4072 120.2043 119.5384 119.9091 120.5524 119.5363 119.9114 120.5522 119.3038 120.5716 120.1247 119.304 120.5738 120.1222 119.9598 119.6871 120.353 119.962 119.685 120.353 105.5639 127.2187 127.2174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 10 10 22 22 22 11 11 12 12 12 14 14 14 10 10 14 14 10 10 12 12 13 13 13 15 15 15 11 11 15 15 11 11 13 13 8 8 27 27 9 9 28 28 8 8 29 29 9 9 30 30 1 1 12 12 2 2 13 13 14 14 31 31 15 15 32 32 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 22 22 11 11 11 22 22 10 10 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 8 23 24 6 7 9 25 26 5 7 5 23 24 5 23 24 16 27 16 27 18 29 18 29 6 25 26 6 25 26 17 28 17 28 19 30 19 30 1 20 1 20 2 21 2 21 20 31 20 31 21 32 21 32 3 18 3 18 4 19 4 19 3 16 3 16 4 17 4 17 -88.1047 153.4651 37.1601 171.3221 -8.6768 -88.0945 153.4749 37.1708 171.3139 -8.6872 143.1499 -105.9142 20.2063 -37.7295 73.2064 -160.673 178.5076 -1.9303 -0.6091 178.953 -178.8974 1.7538 0.2189 -179.13 143.1429 -105.9202 20.1981 -37.7366 73.2003 -160.6813 178.5087 -1.9292 -0.6079 178.9542 -178.8981 1.7518 0.2182 -179.132 -179.6336 0.5052 0.7993 -179.0619 -179.6333 0.5046 0.7996 -179.0626 0.2809 -179.7822 179.6246 -0.4385 0.2807 -179.7819 179.6256 -0.4369 0.0597 -179.8694 179.9205 -0.0086 0.0589 -179.8707 179.9205 -0.0091 179.6846 -0.3861 -0.2526 179.6767 179.685 -0.3853 -0.2528 179.677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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= 14196 NPrTT= 69866 LenC2= 10533 LenP2D= 32097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.84D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00743 0.00834 0.00977 0.01491 0.01536 0.01975 0.02046 0.02059 0.02087 0.02094 0.02096 0.02101 0.02102 0.02106 0.02108 0.02114 0.02117 0.02124 0.02127 0.02134 0.02256 0.02385 0.02742 0.06550 0.06851 0.06974 0.07521 0.09137 0.11412 0.11833 0.14007 0.14239 0.15772 0.15910 0.15999 0.16000 0.16001 0.16039 0.17692 0.21954 0.22372 0.23002 0.23034 0.23513 0.23819 0.24615 0.24631 0.24965 0.25000 0.25000 0.25001 0.25018 0.25207 0.25487 0.26863 0.27137 0.29970 0.32163 0.32505 0.32604 0.32734 0.32875 0.32901 0.34328 0.34351 0.34399 0.34438 0.34453 0.34576 0.34651 0.34661 0.34713 0.36306 0.37513 0.41766 0.41907 0.42188 0.42458 0.45139 0.45217 0.45561 0.45615 0.45847 0.45946 0.46209 0.49012 0.50354 0.52909 0.99736 RFO step: Lambda=-2.96318256D-07. 1 2 3 0.00221156 0.00000211 0.00000000 0.00000109 0.00000019 0.00000019 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 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 3.42123 3.42123 3.41844 3.41843 2.85399 2.60879 2.85390 2.60878 2.37287 2.85658 2.67841 2.67831 2.85645 2.67837 2.67831 2.07923 2.08424 2.07926 2.08423 2.66145 2.06775 2.66145 2.06779 2.66385 2.06994 2.66384 2.06994 2.66878 2.66877 2.66624 2.06661 2.66626 2.06661 2.00469 2.00439 2.09775 2.10431 2.08112 2.09757 2.10444 2.08117 1.94643 1.78510 1.88550 1.95259 1.95476 1.93150 1.94600 1.78554 1.88534 1.95297 1.95449 1.93159 2.09653 2.09462 2.09188 2.09653 2.09464 2.09186 2.10491 2.09432 2.08394 2.10486 2.09433 2.08398 2.07015 2.11364 2.09939 2.07016 2.11366 2.09936 2.09054 2.11044 2.08220 2.09055 2.11044 2.08220 2.11852 2.07080 2.09387 2.11850 2.07079 2.09389 1.87718 2.20306 2.20294 -1.51066 2.68306 0.64471 3.09155 -0.05042 -1.50689 2.68634 0.64775 3.09269 -0.04852 1.58599 -2.70977 -0.52954 -1.55879 0.42864 2.60886 3.14108 -0.01923 0.00263 3.12551 3.14117 0.00575 -0.00358 -3.13900 1.58560 -2.70966 -0.52924 -1.55886 0.42907 2.60949 3.14126 -0.01893 0.00250 3.12548 3.14102 0.00560 -0.00340 -3.13883 -3.14038 -0.00143 0.01989 -3.12433 -3.14033 -0.00142 0.01984 -3.12443 0.00329 3.14040 3.13875 -0.00733 0.00321 3.14035 3.13867 -0.00737 -0.00032 3.14001 -3.13921 0.00111 -0.00032 3.14004 -3.13916 0.00120 3.13832 -0.00204 0.00114 -3.13921 3.13831 -0.00208 0.00110 -3.13930 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00008 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00016 -0.00007 0.00005 0.00002 0.00005 -0.00003 -0.00002 -0.00012 0.00006 0.00003 0.00004 0.00000 -0.00001 0.00008 -0.00005 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00006 0.00003 0.00000 0.00001 0.00006 -0.00007 -0.00003 0.00000 -0.00002 -0.00007 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00020 -0.00020 -0.00015 -0.00014 0.00007 0.00003 0.00014 0.00005 0.00001 -0.00010 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00005 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00013 0.00013 -0.00001 0.00003 -0.00003 0.00003 -0.00024 -0.00001 -0.00001 0.00005 -0.00004 0.00013 -0.00005 -0.00008 -0.00004 0.00023 -0.00021 0.00008 -0.00008 0.00004 0.00029 -0.00013 -0.00005 -0.00021 0.00012 -0.00003 0.00012 -0.00004 -0.00008 0.00012 -0.00006 -0.00007 -0.00006 0.00004 0.00002 -0.00002 0.00002 0.00000 0.00004 0.00003 -0.00007 0.00004 0.00002 -0.00005 0.00014 -0.00003 -0.00011 0.00013 -0.00002 -0.00011 0.00000 0.00008 -0.00008 0.00002 0.00008 -0.00009 0.00000 -0.00005 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-0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00015 0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00004 0.00000 -0.00002 -0.00002 -0.00002 0.00007 0.00042 -0.00019 0.00015 0.00005 0.00005 -0.00003 -0.00002 -0.00037 0.00038 -0.00007 0.00023 -0.00015 0.00001 0.00011 -0.00015 0.00016 -0.00022 0.00018 -0.00009 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00003 0.00005 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00005 -0.00005 0.00010 0.00193 0.00162 0.00146 0.00079 0.00149 -0.00249 -0.00220 -0.00209 -0.00049 -0.00119 -0.00166 -0.00129 -0.00121 -0.00160 -0.00122 -0.00114 0.00009 0.00043 0.00002 0.00036 -0.00002 -0.00013 0.00005 -0.00006 -0.00056 -0.00081 -0.00096 -0.00087 -0.00112 -0.00127 -0.00011 0.00007 0.00019 0.00037 0.00012 0.00003 -0.00018 -0.00027 0.00016 -0.00005 -0.00018 -0.00039 0.00011 -0.00005 -0.00007 -0.00024 -0.00009 0.00013 0.00002 0.00024 0.00003 0.00020 0.00012 0.00029 -0.00025 -0.00021 -0.00003 0.00001 -0.00026 -0.00027 -0.00009 -0.00010 0.00010 0.00006 -0.00012 -0.00016 0.00010 0.00011 -0.00007 -0.00006 3.42127 3.42127 3.41843 3.41844 2.85382 2.60875 2.85384 2.60876 2.37289 2.85657 2.67842 2.67828 2.85660 2.67841 2.67829 2.07925 2.08424 2.07924 2.08424 2.66142 2.06780 2.66143 2.06779 2.66387 2.06995 2.66386 2.06994 2.66874 2.66873 2.66624 2.06659 2.66624 2.06659 2.00476 2.00481 2.09756 2.10445 2.08117 2.09761 2.10441 2.08116 1.94606 1.78548 1.88544 1.95282 1.95461 1.93151 1.94611 1.78539 1.88550 1.95276 1.95466 1.93150 2.09649 2.09463 2.09192 2.09649 2.09463 2.09191 2.10490 2.09432 2.08395 2.10490 2.09431 2.08395 2.07015 2.11362 2.09941 2.07014 2.11363 2.09941 2.09051 2.11044 2.08223 2.09051 2.11044 2.08222 2.11851 2.07079 2.09389 2.11851 2.07078 2.09389 1.87713 2.20301 2.20304 -1.50873 2.68469 0.64617 3.09234 -0.04893 -1.50938 2.68414 0.64566 3.09220 -0.04972 1.58433 -2.71105 -0.53075 -1.56038 0.42742 2.60772 3.14117 -0.01879 0.00266 3.12588 3.14115 0.00562 -0.00353 -3.13906 1.58503 -2.71047 -0.53020 -1.55973 0.42795 2.60823 3.14115 -0.01886 0.00268 3.12586 3.14115 0.00563 -0.00358 -3.13910 -3.14022 -0.00148 0.01971 -3.12473 -3.14021 -0.00147 0.01977 -3.12467 0.00321 3.14053 3.13877 -0.00709 0.00324 3.14055 3.13879 -0.00708 -0.00056 3.13980 -3.13924 0.00113 -0.00058 3.13977 -3.13925 0.00110 3.13842 -0.00198 0.00103 -3.13937 3.13841 -0.00197 0.00103 -3.13935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000027 0.008392 0.002211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.539550e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 16 17 20 21 10 22 11 22 22 10 12 14 11 13 15 23 24 25 26 16 27 17 28 18 29 19 30 20 21 20 31 21 32 1.8104 1.8104 1.809 1.809 1.5103 1.3805 1.5102 1.3805 1.2557 1.5116 1.4174 1.4173 1.5116 1.4173 1.4173 1.1003 1.1029 1.1003 1.1029 1.4084 1.0942 1.4084 1.0942 1.4096 1.0954 1.4096 1.0954 1.4123 1.4123 1.4109 1.0936 1.4109 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 11 10 10 12 11 11 13 5 5 5 8 8 23 6 6 6 9 9 25 8 8 16 9 9 17 8 8 18 9 9 19 1 1 12 2 2 13 14 14 20 15 15 21 3 3 16 4 4 17 5 5 6 5 6 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 12 14 14 13 15 15 8 23 24 23 24 24 9 25 26 25 26 26 16 27 27 17 28 28 18 29 29 19 30 30 12 20 20 13 21 21 20 31 31 21 32 32 16 18 18 17 19 19 6 7 7 114.8605 114.8434 120.1924 120.5679 119.2395 120.1817 120.5756 119.2425 111.5222 102.2788 108.0313 111.8753 111.9996 110.667 111.4976 102.3037 108.0222 111.8971 111.9839 110.672 120.1224 120.0129 119.856 120.1224 120.0142 119.8548 120.6026 119.9957 119.4007 120.5999 119.9961 119.4031 118.6111 121.1025 120.2862 118.6116 121.1037 120.2845 119.7789 120.9193 119.3013 119.7794 120.9191 119.301 121.3822 118.6478 119.97 121.3813 118.6477 119.9709 107.5547 126.2263 126.219 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 22 22 22 10 10 22 22 22 11 11 12 12 12 14 14 14 10 10 14 14 10 10 12 12 13 13 13 15 15 15 11 11 15 15 11 11 13 13 8 8 27 27 9 9 28 28 8 8 29 29 9 9 30 30 1 1 12 12 2 2 13 13 14 14 31 31 15 15 32 5 5 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 10 22 22 11 11 11 22 22 10 10 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 8 23 24 6 7 9 25 26 5 7 5 23 24 5 23 24 16 27 16 27 18 29 18 29 6 25 26 6 25 26 17 28 17 28 19 30 19 30 1 20 1 20 2 21 2 21 20 31 20 31 21 32 21 32 3 18 3 18 4 19 4 19 3 16 3 16 4 17 4 -86.5544 153.7283 36.9394 177.1328 -2.8889 -86.3384 153.916 37.1135 177.1981 -2.7802 90.8707 -155.2583 -30.3405 -89.3119 24.5591 149.4769 179.9707 -1.1015 0.1509 179.0787 179.9757 0.3292 -0.2052 -179.8517 90.8479 -155.2521 -30.323 -89.3161 24.5839 149.513 179.9811 -1.0848 0.143 179.077 179.9674 0.3208 -0.1951 -179.8417 -179.9308 -0.0817 1.1397 -179.0111 -179.9275 -0.0811 1.1368 -179.0169 0.1887 179.9315 179.8373 -0.4199 0.1839 179.9289 179.8326 -0.4224 -0.0181 179.9091 -179.8634 0.0638 -0.0184 179.9112 -179.8609 0.0687 179.8126 -0.1166 0.0656 -179.8636 179.8122 -0.1193 0.063 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.97069999999985 AuxInfo=1/0/N:14,15,18,19,12,13,10,11,8,9,20,21,16,17,22,3,4,1,2,7,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:32ClClClClOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s5s8;s6s9;s8;s9;s8;s9;s1s12;s2s13;s14;s15;s3s16s18;s4s17s19;s5s6s7;s10;s10;s11;s11;s12;s13;s14;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.114190 0.000000 3.110116 13.210981 0.000000 13.210795 3.110200 14.131228 0.000000 6.292175 7.668751 6.650829 7.751653 0.000000 7.669040 6.292129 7.751953 6.650813 2.187397 0.000000 6.201071 6.200836 7.138214 7.138057 2.311277 2.311285 0.000000 3.989798 9.528209 4.503354 9.978979 2.426267 4.194289 3.397795 0.000000 9.528476 3.989773 9.979340 4.503354 4.194178 2.426284 3.397736 6.307755 0.000000 5.201466 8.501097 6.004889 8.686992 1.466455 3.546015 2.753852 1.501769 5.393798 0.000000 8.501586 5.201459 8.687532 6.004889 3.546006 1.466457 2.753880 5.393988 1.501768 4.782187 0.000000 2.692281 10.087359 4.002262 10.808895 3.649447 5.273703 3.965414 1.401403 7.207759 2.512449 6.295413 0.000000 10.087571 2.692278 10.809225 4.002287 5.273500 3.649413 3.965258 7.207661 1.401370 6.295096 2.512445 7.926850 0.000000 4.502741 10.164170 3.987860 10.533033 2.826211 4.262133 4.144965 1.404028 6.614476 2.515251 5.525159 2.433347 7.664574 0.000000 10.164322 4.502744 10.533275 3.987835 4.262025 2.826260 4.144965 6.614416 1.404060 5.524945 2.515255 7.664594 2.433347 6.870195 0.000000 1.713373 11.196323 2.700100 12.060799 4.770889 6.207976 5.054003 2.412534 8.250074 3.789986 7.181623 1.397227 8.975106 2.789379 8.782429 0.000000 11.196396 1.713373 12.061031 2.700103 6.207737 4.770882 5.053844 8.249879 2.412536 7.181211 3.790009 8.974981 1.397258 8.782337 2.789382 10.107189 0.000000 4.002082 11.263231 2.694765 11.813865 4.183112 5.379246 5.198245 2.429543 7.737868 3.801300 6.518340 2.817360 8.743474 1.395942 8.100383 2.428204 9.935477 0.000000 11.263207 4.002111 11.813961 2.694764 5.379040 4.183113 5.198168 7.737654 2.429541 6.517972 3.801276 8.743320 2.817356 8.100251 1.395909 9.935398 2.428205 9.375832 0.000000 2.699954 11.741635 1.712772 12.522041 4.985604 6.254406 5.583300 2.790592 8.486858 4.292170 7.281225 2.429566 9.345816 2.411476 8.976342 1.400439 10.545743 1.398444 10.219662 0.000000 11.741589 2.699959 12.522155 1.712772 6.254162 4.985604 5.583162 8.486605 2.790593 7.280785 4.292170 9.345614 2.429563 8.976195 2.411478 10.545642 1.400408 10.219666 1.398477 10.942750 0.000000 6.565641 6.565444 7.068265 7.068098 1.373396 1.373420 1.205429 3.154450 3.154395 2.396475 2.396506 4.108617 4.108480 3.611301 3.611279 5.182372 5.182227 4.802079 4.801977 5.472242 5.472104 0.000000 5.784881 9.057317 6.492547 8.882851 1.995584 4.169599 3.713583 2.179682 5.952158 1.110193 5.493500 3.174798 6.922822 2.947433 5.831228 4.385551 7.677892 4.234562 6.711904 4.811637 7.585632 3.200291 0.000000 5.210994 7.975698 6.534621 8.332523 2.113164 3.855540 2.429637 2.193421 5.303018 1.107473 4.860774 2.677376 5.991033 3.440053 5.543709 4.063495 6.803365 4.607912 6.413123 4.849386 6.993253 2.533939 1.821129 0.000000 9.057973 5.784921 8.883612 6.492544 4.169635 1.995593 3.713644 5.952463 2.179678 5.493581 1.110193 6.923270 3.174830 5.831585 2.947381 7.678471 4.385600 6.712450 4.234498 7.586257 4.811635 3.200358 6.159991 5.731677 0.000000 7.976343 5.210973 8.333158 6.534644 3.855606 2.113175 2.429740 5.303318 2.193420 4.860881 1.107478 5.991486 2.677368 5.543991 3.440085 6.803913 4.063522 6.413557 4.607917 6.993799 4.849397 2.534035 5.731714 4.797025 1.821119 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0.24503 0.51211 0.22142 0.51211 0.22142 0.51215 0.21700 0.51215 0.21700 0.51239 0.22716 0.51239 0.22716 -0.0002 2.4024 0.0050 2.4024 -178.6993 -154.8310 -146.5625 0.0150 -9.0306 -0.0164 -18.6684 5.1999 13.4685 0.0150 -9.0306 -0.0164 -0.1835 326.8141 0.1343 -0.1478 175.0467 0.1259 0.0591 106.3864 0.0639 29.7458 -22005.3427 -1872.6249 -1228.3342 0.9440 -1374.8247 0.9277 -0.5788 -1270.6011 -0.3743 -3737.2227 -3617.1021 -499.9851 -0.1075 -416.9711 0.4207 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 0 369.97069999999985 AuxInfo=1/0/N:14,15,18,19,12,13,10,11,8,9,20,21,16,17,22,3,4,1,2,7,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:32ClClClClOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s5s8;s6s9;s8;s9;s8;s9;s1s12;s2s13;s14;s15;s3s16s18;s4s17s19;s5s6s7;s10;s10;s11;s11;s12;s13;s14;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.576609 0.000000 3.289487 12.136059 0.000000 12.137446 3.289490 14.327635 0.000000 5.963823 6.771033 6.853302 8.071916 0.000000 6.774718 5.962800 8.075444 6.852482 2.227390 0.000000 5.193066 5.182662 7.171619 7.161447 2.351895 2.351813 0.000000 4.104379 8.255692 4.640619 10.153922 2.498204 4.345185 3.378289 0.000000 8.260010 4.104360 10.157661 4.640565 4.343655 2.497742 3.372832 6.413246 0.000000 5.307611 7.197558 6.152224 8.901021 1.510267 3.623085 2.781215 1.511636 5.504355 0.000000 7.203167 5.307388 8.906521 6.152102 3.622933 1.510218 2.780612 5.506335 1.511567 4.870975 0.000000 2.775464 8.112450 4.124520 10.335344 3.353663 4.709132 3.244809 1.417355 6.517481 2.539471 5.559758 0.000000 8.115216 2.775470 10.337156 4.124494 4.706580 3.352812 3.236457 6.515810 1.417331 5.556324 2.539253 6.473162 0.000000 4.626729 9.599542 4.095356 11.322254 3.344611 5.219444 4.685990 1.417303 7.499475 2.544192 6.494300 2.445426 7.756643 0.000000 9.603976 4.626767 11.326179 4.095357 5.217769 3.344254 4.680252 7.499243 1.417300 6.491939 2.544226 7.758181 2.445441 8.476540 0.000000 1.810439 9.337153 2.815583 11.627434 4.588504 5.801759 4.481193 2.448668 7.661581 3.833262 6.571363 1.408378 7.669802 2.816509 8.913469 0.000000 9.338938 1.810436 11.628050 2.815564 5.798548 4.587602 4.471457 7.658652 2.448649 6.566696 3.833090 7.668626 1.408380 8.910554 2.816550 8.911440 0.000000 4.123454 10.656442 2.776735 12.514516 4.585854 6.225661 5.616292 2.455615 8.514470 3.841350 7.380811 2.827353 8.781957 1.409650 9.547028 2.444566 10.002009 0.000000 10.659890 4.123480 12.517141 2.776740 6.223202 4.585305 5.608555 8.512915 2.455574 7.377176 3.841319 8.782290 2.827341 9.545565 1.409644 10.003702 2.444588 10.681748 0.000000 2.813130 10.538750 1.808959 12.653884 5.095980 6.478740 5.531541 2.831914 8.586544 4.343549 7.415044 2.446257 8.743592 2.439953 9.744504 1.412257 10.002305 1.410912 10.889856 0.000000 10.541009 2.813142 12.655011 1.808953 6.475625 5.095200 5.522177 8.583806 2.831866 7.410404 4.343432 8.742734 2.446236 9.741747 2.439966 10.002704 1.412255 10.888445 1.410926 11.006330 0.000000 5.790839 5.785784 7.244140 7.239028 1.380515 1.380507 1.255671 3.214327 3.211527 2.437169 2.436889 3.535482 3.531411 4.303261 4.300308 4.765965 4.761167 5.363401 5.359448 5.555652 5.550929 0.000000 6.187475 7.756006 6.635923 9.233186 2.048981 4.254003 3.758380 2.176020 6.134110 1.100283 5.610589 3.428623 6.229767 2.692078 6.962490 4.599072 7.117905 4.084723 7.769007 4.862234 7.839561 3.247147 0.000000 5.304854 6.397444 6.648447 8.370190 2.128045 3.870505 2.441156 2.179588 5.308501 1.102934 4.890807 2.709435 5.083424 3.418200 6.382793 4.092944 5.994860 4.597174 7.131850 4.864533 6.961290 2.546328 1.812095 0.000000 7.762548 6.187542 9.240230 6.636326 4.254525 2.049294 3.759258 6.137048 2.176240 5.611365 1.100298 6.234023 3.428653 6.966092 2.692633 7.123639 4.599265 7.774060 4.085251 7.845556 4.862607 3.247832 6.295476 5.783658 0.000000 6.403840 5.304135 8.376537 6.648011 3.870388 2.127877 2.442498 5.310884 2.179325 4.891041 1.102925 5.087352 2.708798 6.385698 3.418172 6.000245 4.092370 7.136166 4.596992 6.966686 4.864123 2.546730 5.783272 4.810915 1.812155 0.000000 2.891946 7.185492 4.986947 9.581962 3.426305 4.469189 2.580584 2.181208 5.921576 2.748522 5.096660 1.094207 5.701658 3.439468 7.238780 2.171442 6.863451 3.921455 8.187185 3.435983 8.023451 3.233850 3.767198 2.517979 5.887648 4.513490 0.000000 7.187789 2.891943 9.583301 4.986936 4.466806 3.425452 2.572505 5.919882 2.181219 5.093515 2.748261 5.701433 1.094230 7.237230 3.439504 6.864280 2.171449 8.186667 3.921467 8.023971 3.435981 3.230220 5.884002 4.510007 3.767015 2.517134 4.837160 0.000000 5.722093 9.924414 4.945263 11.396934 3.415704 5.391305 5.198302 2.181936 7.722426 2.756364 6.790488 3.440490 8.065576 1.095367 8.558669 3.911855 9.153165 2.168633 9.592202 3.429298 9.863608 4.605518 2.482606 3.748367 7.209560 6.852590 4.348913 7.667242 0.000000 9.929670 5.722130 11.402040 4.945286 5.390311 3.415631 5.194312 7.723161 2.181937 6.789019 2.756485 8.067996 3.440494 8.559762 1.095366 9.157042 3.911894 9.594831 2.168652 9.867477 3.429326 4.603542 7.206830 6.850578 2.483314 3.748568 7.669502 4.348933 8.572916 0.000000 4.980321 11.680666 2.883898 13.430333 5.403778 7.040579 6.634706 3.451108 9.408690 4.725802 8.245012 3.920879 9.754420 2.183420 10.371838 3.430865 10.973458 1.093604 11.527403 2.167238 11.803323 6.279533 4.793569 5.552249 8.554324 8.060249 5.014957 9.205670 2.509370 10.342066 0.000000 11.684280 4.980341 13.433173 2.883898 7.038200 5.403330 6.627175 9.407163 3.451073 8.241366 4.725819 9.754818 3.920865 10.370390 2.183410 10.975267 3.430877 11.527480 1.093602 11.804867 2.167245 6.275718 8.549121 8.055877 4.794197 5.552168 9.206241 5.014967 10.339385 2.509398 12.328281 0.000000 0.5005960 0.0605313 0.0579484 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= 234 234 234 234 234 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 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= 14196 NPrTT= 69866 LenC2= 10582 LenP2D= 32059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.68D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 236 237 237 237 237 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2641.69674088144 -2641.66371626159 0.033024619848 -2642.01515670658 -0.351440444983 -2641.83997186355 0.175184843032 -2642.09954866402 -0.259576800475 -2642.11162597329 -0.012077309272 -2642.11324829710 -0.001622323811 -2642.11331095824 -0.000062661136 -2642.11385781546 -0.000546857224 -2642.11385640987 0.000001405594 -2642.11385899937 -0.000002589497 -2642.11385916625 -0.000000166884 -2642.11385925643 -0.000000090180 -2642.11385926294 -0.000000006509 -2642.11385926312 -0.000000000179 -2642.11385926317 -0.000000000046 -2642.11385926308 0.000000000091 -2642.11385926 17 2.634632254008e+03 -1.047741073933e+04 3.084174773819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679658. IVT= 243830 IEndB= 243830 NGot= 939524096 MDV= 250017511 LenX= 250017511 LenY= 249943086 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.05287719e-05 9.45158889e-01 1.96436443e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.026170368 -0.040992565 0.004310638 0.026186154 -0.040962061 -0.004475066 -0.038983330 0.000752345 -0.029716905 0.038977382 0.000635430 0.029724178 0.004945459 0.009161092 0.000771587 -0.004948820 0.009156934 -0.000730292 0.000011952 -0.065341757 -0.000136725 0.004352352 -0.005089717 0.006302515 -0.004358089 -0.005036448 -0.006318399 0.000908868 0.005396437 0.014271679 -0.000910744 0.005449791 -0.014249385 0.002978572 0.000342726 0.002403643 -0.002949517 0.000332651 -0.002390420 0.005172407 0.009334348 -0.000464802 -0.005198236 0.009317125 0.000474533 0.017707567 0.021349445 0.001331792 -0.017731551 0.021338489 -0.001264217 0.001941395 0.006192376 -0.002395842 -0.001922478 0.006168942 0.002430877 0.022920796 0.004130989 0.014760074 -0.022922398 0.004212932 -0.014731857 -0.000002605 0.054439387 0.000106810 -0.003145291 -0.006141663 -0.000096619 -0.003534397 0.001467017 -0.000540203 0.003144979 -0.006139224 0.000071045 0.003531526 0.001468650 0.000549924 0.000313107 -0.001636562 0.000820944 -0.000314310 -0.001631659 -0.000827268 0.000257348 0.000469816 -0.000332441 -0.000255219 0.000469797 0.000339243 -0.001297657 0.000694233 -0.001261584 0.001295145 0.000690705 0.001262543 0.065341757 0.014866543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2642.14114493987 -2642.14134272643 -0.000197786560 -2642.14134265071 0.000000075727 -2642.14156377995 -0.000221129239 -2642.14155813526 0.000005644684 -2642.14156512255 -0.000006987289 -2642.14156502854 0.000000094006 -2642.14156517344 -0.000000144893 -2642.14156517563 -0.000000002196 -2642.14156517594 -0.000000000304 -2642.14156517598 -0.000000000039 -2642.14156517592 0.000000000056 -2642.14156518 12 2.633208556464e+03 -1.045013956994e+04 3.071458845944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679658. IVT= 243830 IEndB= 243830 NGot= 939524096 MDV= 250017511 LenX= 250017511 LenY= 249943086 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720882 -100.720835 -100.718537 -100.718479 -18.827434 -18.827426 -18.780739 -10.085444 -9.992844 -9.992789 -9.991092 -9.991021 -9.981675 -9.981669 -9.947391 -9.947325 -9.942639 -9.942586 -9.939714 -9.939612 -9.938737 -9.938692 -9.199797 -9.199750 -9.197455 -9.197396 -7.025913 -7.025866 -7.023608 -7.023549 -7.011813 -7.011767 -7.011094 -7.011048 -7.009436 -7.009378 -7.008748 -7.008690 -1.058616 -0.975834 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6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97486 1.00987 1.09329 0.92273 1.80355 1.78626 1.79747 0.22713 0.22865 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0.24078 0.50575 0.19547 0.50569 0.19531 0.51357 0.23913 0.51357 0.23914 0.51027 0.22782 0.51028 0.22784 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 Cl Cl O O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.007485 -0.007529 0.000416 0.000363 -0.220730 -0.220656 -0.298821 0.493907 0.493261 -0.499659 -0.499631 -0.329935 -0.329167 -0.383959 -0.383979 -0.074887 -0.075213 -0.196947 -0.196988 -0.102462 -0.102509 0.355074 0.234871 0.250840 0.234892 0.250773 0.298782 0.299004 0.247301 0.247281 0.261906 0.261886 0.00000 -9.44981798e-04 1.28347363e+00 -1.33182099e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0024 3.2623 -0.0034 3.2623 -160.7383 -158.9010 -153.6175 0.0142 -19.4675 0.0256 -2.9860 -1.1487 4.1347 0.0142 -19.4675 0.0256 0.3161 380.9301 -0.4319 -0.0163 256.6758 -0.1381 0.0473 132.8151 -0.1456 12.8234 -18794.3999 -2346.5465 -1853.0566 1.5694 -2293.2215 1.5721 1.0967 -2026.2357 1.0369 -3472.2211 -3502.3555 -700.0611 0.6441 -704.7256 0.6107 0 -2642.1415652 4.467E-9 2.133E-5 -2.2200187,-0.8540471,3.0740658,0.0105828,-14.4736395,0.0190701 C01 [X(C15H10Cl4O3)] -0.000945 1.2834736 -0.0013318 @ 0.000001165 -0.000002673 0.000002538 -0.000001382 -0.000004569 -0.000002700 0.000011846 0.000002681 0.000001077 -0.000003215 0.000004698 0.000004584 -0.000052123 -0.000066059 -0.000025421 -0.000011146 -0.000018023 -0.000037903 -0.000066175 0.000004320 -0.000033597 0.000008928 0.000029177 -0.000041550 0.000045008 0.000029742 0.000034528 0.000038538 0.000050810 0.000043938 -0.000030125 -0.000006500 0.000019458 0.000022074 0.000037575 -0.000016679 0.000019473 -0.000033400 0.000024767 -0.000006792 -0.000000996 -0.000004360 0.000001643 -0.000008963 -0.000003143 -0.000006227 0.000019547 -0.000006640 0.000015266 0.000037187 -0.000007526 -0.000015692 -0.000006806 0.000021741 0.000020965 -0.000008375 -0.000012221 0.000006144 -0.000022378 0.000004417 -0.000011662 -0.000013127 -0.000005723 0.000011276 0.000020325 0.000027941 -0.000012295 -0.000009603 0.000021179 0.000000296 0.000000222 -0.000003785 -0.000010417 0.000003547 0.000014286 0.000000994 0.000000778 -0.000027779 0.000007381 -0.000033795 0.000017780 0.000009740 0.000001296 -0.000007349 0.000002571 -0.000003611 0.000003070 0.000002041 -0.000004134 -0.000005649 0.000011569 0.000000856 -0.000010119 -0.000009666 0.000000252 0.000010837 369.97069999999985 AuxInfo=1/0/N:14,15,18,19,12,13,10,11,8,9,20,21,16,17,22,3,4,1,2,7,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:32ClClClClOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s5s8;s6s9;s8;s9;s8;s9;s1s12;s2s13;s14;s15;s3s16s18;s4s17s19;s5s6s7;s10;s10;s11;s11;s12;s13;s14;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000247121 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H10Cl4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.97069999999985 0 1 AuxInfo=1/0/N:14,15,18,19,12,13,10,11,8,9,20,21,16,17,22,3,4,1,2,7,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:32ClClClClOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s5s8;s6s9;s8;s9;s8;s9;s1s12;s2s13;s14;s15;s3s16s18;s4s17s19;s5s6s7;s10;s10;s11;s11;s12;s13;s14;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9317.inp" -scrdir="/scratch/" chk=000247121-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000247121 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000161 0.000052 0.081103 0.029975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.071010e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2103.3305835855 272 616 272 96 96 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 0 369.97069999999985 AuxInfo=1/0/N:14,15,18,19,12,13,10,11,8,9,20,21,16,17,22,3,4,1,2,7,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:32ClClClClOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s5s8;s6s9;s8;s9;s8;s9;s1s12;s2s13;s14;s15;s3s16s18;s4s17s19;s5s6s7;s10;s10;s11;s11;s12;s13;s14;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.576610 0.000000 3.289487 12.136060 0.000000 12.137445 3.289490 14.327635 0.000000 5.963823 6.771033 6.853303 8.071916 0.000000 6.774718 5.962801 8.075444 6.852483 2.227390 0.000000 5.193066 5.182662 7.171620 7.161447 2.351895 2.351812 0.000000 4.104379 8.255693 4.640619 10.153922 2.498204 4.345184 3.378290 0.000000 8.260010 4.104360 10.157662 4.640564 4.343655 2.497742 3.372832 6.413247 0.000000 5.307610 7.197558 6.152224 8.901021 1.510267 3.623084 2.781215 1.511636 5.504355 0.000000 7.203167 5.307389 8.906521 6.152101 3.622933 1.510219 2.780612 5.506336 1.511567 4.870975 0.000000 2.775464 8.112450 4.124520 10.335343 3.353664 4.709132 3.244809 1.417355 6.517481 2.539470 5.559759 0.000000 8.115215 2.775470 10.337156 4.124494 4.706579 3.352812 3.236456 6.515810 1.417331 5.556324 2.539253 6.473161 0.000000 4.626728 9.599542 4.095355 11.322254 3.344611 5.219444 4.685991 1.417303 7.499476 2.544192 6.494300 2.445426 7.756642 0.000000 9.603977 4.626767 11.326179 4.095357 5.217769 3.344255 4.680252 7.499244 1.417301 6.491940 2.544227 7.758181 2.445441 8.476541 0.000000 1.810439 9.337153 2.815584 11.627434 4.588504 5.801758 4.481193 2.448668 7.661581 3.833261 6.571363 1.408377 7.669801 2.816508 8.913469 0.000000 9.338939 1.810436 11.628051 2.815564 5.798548 4.587603 4.471457 7.658653 2.448649 6.566696 3.833090 7.668626 1.408380 8.910555 2.816550 8.911440 0.000000 4.123453 10.656442 2.776735 12.514516 4.585855 6.225660 5.616293 2.455615 8.514470 3.841349 7.380811 2.827353 8.781957 1.409649 9.547029 2.444566 10.002009 0.000000 10.659890 4.123481 12.517142 2.776740 6.223202 4.585306 5.608556 8.512916 2.455574 7.377176 3.841319 8.782290 2.827342 9.545565 1.409644 10.003702 2.444588 10.681749 0.000000 2.813129 10.538750 1.808959 12.653884 5.095980 6.478739 5.531541 2.831914 8.586544 4.343549 7.415044 2.446257 8.743591 2.439952 9.744504 1.412257 10.002305 1.410912 10.889856 0.000000 10.541009 2.813142 12.655011 1.808953 6.475624 5.095201 5.522177 8.583807 2.831866 7.410404 4.343432 8.742734 2.446236 9.741747 2.439966 10.002704 1.412255 10.888445 1.410926 11.006330 0.000000 5.790839 5.785784 7.244141 7.239028 1.380515 1.380507 1.255670 3.214328 3.211527 2.437169 2.436889 3.535481 3.531411 4.303262 4.300308 4.765964 4.761168 5.363401 5.359449 5.555652 5.550930 0.000000 6.187475 7.756006 6.635924 9.233185 2.048980 4.254002 3.758380 2.176020 6.134110 1.100283 5.610588 3.428623 6.229766 2.692079 6.962490 4.599071 7.117905 4.084723 7.769007 4.862234 7.839561 3.247146 0.000000 5.304854 6.397444 6.648448 8.370189 2.128044 3.870504 2.441156 2.179588 5.308501 1.102934 4.890807 2.709436 5.083423 3.418200 6.382793 4.092944 5.994860 4.597174 7.131850 4.864533 6.961290 2.546328 1.812095 0.000000 7.762548 6.187542 9.240231 6.636326 4.254525 2.049294 3.759258 6.137048 2.176240 5.611365 1.100298 6.234024 3.428653 6.966092 2.692633 7.123638 4.599265 7.774060 4.085251 7.845556 4.862607 3.247832 6.295475 5.783658 0.000000 6.403840 5.304134 8.376537 6.648010 3.870388 2.127878 2.442497 5.310884 2.179325 4.891041 1.102926 5.087352 2.708798 6.385698 3.418172 6.000245 4.092369 7.136167 4.596992 6.966686 4.864122 2.546729 5.783271 4.810915 1.812156 0.000000 2.891946 7.185493 4.986947 9.581962 3.426305 4.469189 2.580585 2.181208 5.921576 2.748522 5.096661 1.094207 5.701658 3.439468 7.238781 2.171441 6.863451 3.921454 8.187186 3.435983 8.023452 3.233850 3.767198 2.517980 5.887648 4.513491 0.000000 7.187789 2.891943 9.583301 4.986936 4.466806 3.425452 2.572504 5.919882 2.181219 5.093515 2.748262 5.701433 1.094230 7.237230 3.439505 6.864279 2.171450 8.186667 3.921468 8.023971 3.435981 3.230220 5.884002 4.510006 3.767015 2.517133 4.837161 0.000000 5.722093 9.924414 4.945262 11.396934 3.415704 5.391304 5.198303 2.181935 7.722427 2.756364 6.790488 3.440490 8.065576 1.095368 8.558670 3.911854 9.153166 2.168633 9.592203 3.429298 9.863609 4.605519 2.482607 3.748368 7.209560 6.852591 4.348913 7.667243 0.000000 9.929670 5.722130 11.402041 4.945286 5.390311 3.415632 5.194313 7.723161 2.181937 6.789020 2.756486 8.067997 3.440495 8.559763 1.095367 9.157042 3.911895 9.594831 2.168653 9.867478 3.429326 4.603543 7.206830 6.850578 2.483314 3.748568 7.669502 4.348934 8.572917 0.000000 4.980321 11.680666 2.883898 13.430333 5.403779 7.040578 6.634706 3.451107 9.408691 4.725802 8.245012 3.920879 9.754420 2.183420 10.371839 3.430865 10.973459 1.093604 11.527403 2.167238 11.803323 6.279533 4.793569 5.552250 8.554324 8.060249 5.014957 9.205670 2.509370 10.342066 0.000000 11.684280 4.980341 13.433174 2.883898 7.038200 5.403331 6.627176 9.407164 3.451073 8.241367 4.725819 9.754819 3.920866 10.370391 2.183411 10.975267 3.430877 11.527481 1.093602 11.804867 2.167245 6.275718 8.549121 8.055877 4.794197 5.552168 9.206242 5.014968 10.339386 2.509398 12.328281 0.000000 C15H10Cl4O3 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 0 369.97069999999985 AuxInfo=1/0/N:14,15,18,19,12,13,10,11,8,9,20,21,16,17,22,3,4,1,2,7,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:32ClClClClOOO1C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;;s5s8;s6s9;s8;s9;s8;s9;s1s12;s2s13;s14;s15;s3s16s18;s4s17s19;s5s6s7;s10;s10;s11;s11;s12;s13;s14;s15;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5005960 0.0605313 0.0579484 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= 14196 NPrTT= 69866 LenC2= 10582 LenP2D= 32059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.68D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 236 236 237 237 237 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2641.75957956487 -2641.67056475621 0.089014808660 -2642.01460384872 -0.344039092501 -2641.77283195202 0.241771896695 -2642.11696098100 -0.344129028981 -2642.13762043285 -0.020659451853 -2642.14118764297 -0.003567210112 -2642.14130962171 -0.000121978742 -2642.14131214103 -0.000002519320 -2642.14142452961 -0.000112388583 -2642.14142430383 0.000000225784 -2642.14142458460 -0.000000280776 -2642.14142521355 -0.000000628943 -2642.14142524023 -0.000000026685 -2642.14142524587 -0.000000005640 -2642.14142524611 -0.000000000235 -2642.14142524611 -0.000000000008 -2642.14142524611 0.000000000008 -2642.14142525 18 2.633209572258e+03 -1.045014192120e+04 3.071460340114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680098. IVT= 244270 IEndB= 244270 NGot= 939524096 MDV= 250017071 LenX= 250017071 LenY= 249942646 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= 37128 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699445749. 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= 37128 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= 1.71D-14 1.01D-09 XBig12= 4.87D+02 1.11D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.71D-14 1.01D-09 XBig12= 1.58D+02 5.47D+00. 96 vectors produced by pass 2 Test12= 1.71D-14 1.01D-09 XBig12= 1.27D+00 1.38D-01. 96 vectors produced by pass 3 Test12= 1.71D-14 1.01D-09 XBig12= 2.54D-03 5.05D-03. 93 vectors produced by pass 4 Test12= 1.71D-14 1.01D-09 XBig12= 7.13D-07 6.85D-05. 20 vectors produced by pass 5 Test12= 1.71D-14 1.01D-09 XBig12= 6.87D-11 6.80D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.01D-09 XBig12= 7.22D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 500 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.863 0.007 196.735 -29.497 0.031 138.854 467.317 0.043 419.739 -77.419 0.088 245.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2688.200S 2018-01-28T21:49:07.000+01:00 -100.72088 -100.72083 -100.71852 -100.71846 -18.82742 -18.82742 -18.78072 -10.08542 -9.99283 -9.99278 -9.99108 -9.99101 -9.98167 -9.98166 -9.94737 -9.94731 -9.94263 -9.94257 -9.93970 -9.93959 -9.93872 -9.93867 -9.19979 -9.19975 -9.19744 -9.19738 -7.02591 -7.02586 -7.02359 -7.02353 -7.01181 -7.01176 -7.01109 -7.01104 -7.00942 -7.00936 -7.00873 -7.00868 -1.05861 -0.97583 -0.95270 -0.84563 -0.84543 -0.79119 -0.79078 -0.78680 -0.78446 -0.72904 -0.71502 -0.69637 -0.69436 -0.66465 -0.63869 -0.58343 -0.58269 -0.57083 -0.55363 -0.52548 -0.50121 -0.48260 -0.47835 -0.46719 -0.45831 -0.44652 -0.44192 -0.43407 -0.42876 -0.41212 -0.40999 -0.40899 -0.40025 -0.39671 -0.39286 -0.38242 -0.38059 -0.36176 -0.35472 -0.35349 -0.34600 -0.33514 -0.32254 -0.31017 -0.31003 -0.30570 -0.30426 -0.29254 -0.29239 -0.27857 -0.27803 -0.27243 -0.27140 -0.25911 -0.24847 -0.24741 -0.23613 -0.23512 -0.08166 -0.07549 -0.06925 -0.06855 -0.05449 -0.05339 -0.04095 0.00511 0.00528 0.01676 0.04626 0.07125 0.07409 0.08214 0.09428 0.09728 0.10825 0.12056 0.12821 0.12902 0.13845 0.13896 0.15127 0.15231 0.15446 0.16365 0.17875 0.17935 0.19194 0.20704 0.21432 0.23547 0.24072 0.24435 0.24792 0.26339 0.26442 0.27186 0.27464 0.27864 0.28153 0.30187 0.30396 0.30811 0.31338 0.32074 0.32199 0.33147 0.33210 0.34409 0.34451 0.34799 0.35575 0.36091 0.36517 0.36524 0.37077 0.37151 0.37898 0.38139 0.38938 0.39675 0.39822 0.41513 0.41548 0.42967 0.43443 0.44488 0.46358 0.46451 0.48792 0.48997 0.49962 0.50165 0.50547 0.50593 0.53178 0.53481 0.58733 0.58787 0.60264 0.60294 0.61336 0.61914 0.63676 0.64776 0.65204 0.65901 0.66441 0.69078 0.69619 0.70388 0.70810 0.71038 0.71691 0.72501 0.72775 0.75388 0.76160 0.78434 0.79500 0.80868 0.81920 0.82371 0.83259 0.86210 0.86554 0.89573 0.89798 0.91386 0.92160 0.93000 0.94416 0.94952 0.97247 0.97689 0.98332 0.99515 1.02836 1.03276 1.07275 1.09320 1.10267 1.11657 1.14465 1.15601 1.18159 1.18939 1.22606 1.24486 1.29853 1.31028 1.36870 1.40375 1.43266 1.63237 1.69240 1.74940 5.84244 5.84257 5.84492 5.84507 5.87918 5.87926 5.88423 5.88436 5.90740 5.90775 5.94377 5.94385 8.72941 8.73257 8.89511 8.89547 22.22910 22.25810 22.33527 22.47964 22.48690 22.53613 22.53945 22.57173 22.57806 22.62342 22.62569 22.65584 22.66180 22.75243 22.75338 41.46988 41.50876 41.51770 217.62443 217.62788 217.80818 217.80863 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 Cl Cl O O O C C C C C C C C C C C C C C C H H H H H H H H H H -0.007431 -0.007474 0.000450 0.000398 -0.220834 -0.220761 -0.298999 0.493958 0.493306 -0.499558 -0.499530 -0.329867 -0.329092 -0.384026 -0.384046 -0.074997 -0.075320 -0.196932 -0.196973 -0.102463 -0.102515 0.355415 0.234862 0.250780 0.234884 0.250712 0.298735 0.298955 0.247318 0.247298 0.261885 0.261866 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl O O O C C C C C C C C C C C C C C C -0.007431 -0.007474 0.000450 0.000398 -0.220834 -0.220761 -0.298999 0.493958 0.493306 -0.013917 -0.013934 -0.031132 -0.030137 -0.136709 -0.136748 -0.074997 -0.075320 0.064954 0.064893 -0.102463 -0.102515 0.355415 0.00000 -1.47422699e-03 -1.28330656e+00 6.38742702e-05 2.97862732e+02 6.62609312e-03 1.96734585e+02 -2.94972078e+01 3.10632557e-02 1.38854028e+02 -9.5566 -5.4718 -4.3970 -0.0017 -0.0003 0.0009 8.0631 11.6498 18.4643 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 7.9213 11.5760 18.4481 26.5568 31.2053 84.6047 88.0347 93.5835 139.8497 149.8016 167.9029 183.1342 184.2330 205.4637 227.0787 234.1071 273.7601 305.0158 325.1903 331.2462 357.4963 393.8406 432.1287 432.5956 435.4232 439.2312 443.2686 454.2822 501.2339 571.2503 598.7475 622.8559 641.9673 648.8227 673.7468 673.9885 694.1357 715.2888 717.8032 809.7793 810.4994 827.6799 846.2982 858.3626 869.0515 908.0166 909.2900 955.5660 956.2368 978.4116 985.7586 1005.6571 1006.2904 1014.8875 1119.3375 1119.7351 1146.0606 1146.3183 1175.7253 1217.2773 1218.0827 1233.6384 1239.6712 1261.0424 1261.5590 1344.4546 1360.2286 1372.7006 1372.7116 1386.7055 1386.8555 1459.5321 1459.9055 1462.6188 1465.4021 1570.6025 1570.7524 1595.6287 1595.9070 1608.3218 3045.9459 3046.0124 3123.7182 3123.8365 3145.5437 3145.5534 3167.2988 3167.4776 3174.7825 3174.8186 12.1622 11.2467 11.2145 8.2188 11.7707 9.7547 15.3449 8.4774 9.8254 6.1802 6.3415 23.4134 28.1860 7.8084 8.6489 11.7322 3.9087 5.0975 5.0053 8.5639 5.7508 4.5392 5.9682 4.1139 4.8157 3.9879 3.4632 4.8347 5.1553 5.7756 5.5623 6.6582 6.2543 5.8900 6.8942 6.5658 8.3952 4.3401 3.4130 1.9866 3.9221 1.6504 2.3552 3.8507 6.0943 1.5645 1.5816 1.3784 1.3693 2.6802 1.7641 5.3335 5.2534 3.7034 2.1503 2.1527 1.4381 1.4340 6.4381 2.2019 2.1925 1.1550 1.2100 1.5570 1.5484 1.2255 1.3127 8.2661 8.4115 2.5781 2.5833 1.8959 2.4020 1.4194 1.1880 7.5866 7.5786 6.6841 6.6097 8.3069 1.0596 1.0596 1.1073 1.1074 1.0899 1.0899 1.0930 1.0930 1.0963 1.0963 0.0004 0.0009 0.0022 0.0034 0.0068 0.0411 0.0701 0.0437 0.1132 0.0817 0.1053 0.4627 0.5637 0.1942 0.2628 0.3788 0.1726 0.2794 0.3119 0.5536 0.4330 0.4148 0.6566 0.4536 0.5379 0.4533 0.4009 0.5879 0.7631 1.1105 1.1749 1.5219 1.5186 1.4609 1.8439 1.7573 2.3833 1.3083 1.0361 0.7675 1.5180 0.6661 0.9939 1.6716 2.7118 0.7600 0.7705 0.7416 0.7377 1.5117 1.0100 3.1781 3.1343 2.2474 1.5873 1.5902 1.1129 1.1103 5.2435 1.9224 1.9166 1.0356 1.0956 1.4588 1.4519 1.3052 1.4310 9.1770 9.3387 2.9209 2.9274 2.3796 3.0162 1.7890 1.5030 11.0263 11.0168 10.0266 9.9185 12.6601 5.7922 5.7924 6.3661 6.3667 6.3538 6.3538 6.4604 6.4609 6.5104 6.5105 0.2345 0.2814 0.0034 0.2888 0.0534 0.9314 2.3404 0.0252 1.9235 0.5942 0.0170 0.2099 0.0327 7.5304 1.9226 0.2493 3.5280 0.0206 26.2951 7.2133 0.4471 4.3580 14.2019 33.6885 1.6207 1.1451 0.7035 26.0191 0.0543 19.5005 0.4759 0.1695 9.5066 3.5470 11.4638 15.7890 13.6467 30.1219 0.0082 179.1421 37.1539 7.9534 37.1906 23.3435 203.4857 4.7905 13.0974 0.3629 0.7159 1.4001 4.0501 72.0060 11.6297 0.6125 57.8493 15.8869 5.9135 5.1646 1214.5964 27.5581 47.2273 17.4547 0.1186 4.7449 7.1963 2.4752 34.6001 0.9722 0.5972 5.7185 44.0970 2.9062 84.6015 31.0857 31.9414 28.4584 3.8556 6.9010 19.3016 119.6724 44.4101 2.5154 3.7331 4.9684 4.7531 5.3353 3.4037 0.1932 3.1359 3.5951 17 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.14 -0.12 0.20 0.13 -0.12 -0.20 -0.09 -0.14 -0.07 0.09 -0.14 0.05 0.00 0.17 0.00 0.00 0.17 0.01 0.00 0.17 0.01 -0.02 0.09 -0.02 0.03 0.09 0.02 0.00 0.16 0.00 0.00 0.16 0.01 -0.06 0.03 0.08 0.06 0.03 -0.08 0.00 0.09 -0.13 0.00 0.08 0.13 -0.08 -0.04 0.07 0.08 -0.04 -0.07 -0.02 0.02 -0.15 0.02 0.01 0.14 -0.06 -0.05 -0.04 0.06 -0.05 0.04 0.00 0.17 0.01 0.05 0.19 -0.02 -0.03 0.19 0.05 -0.04 0.19 0.03 0.03 0.19 -0.03 -0.08 0.03 0.17 0.08 0.04 -0.16 0.03 0.14 -0.21 -0.03 0.13 0.20 -0.01 0.01 -0.23 0.01 0.01 0.22 0.02 0.05 -0.06 0.03 -0.06 -0.07 0.07 -0.05 0.25 0.08 0.05 0.26 -0.03 0.02 -0.22 -0.03 -0.01 -0.22 -0.04 0.00 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