Gaussian 09 GINC-KIMIK2072 CBGUSER 000103406 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 619.9918308 0 1 AuxInfo=1/0/N:29,31,27,25,23,21,22,24,26,28,30,14,15,10,11,6,7,2,3,4,5,8,9,12,13,16,17,18,19,20,1/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29,30)/rA:35IFFFFFFFFFFFFFFFFFFFCCCCCCCCCCCHHHH/rB:;;;;;;;;;;;;;;;;;;;s2s3;s4s5s21;s6s7s21;s8s9s22;s10s11s23;s12s13s24;s14s15s25;s16s17s26;s27;s18s19s20s28;s1s29;s29;s29;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28495.inp" -scrdir="/scratch/" chk=000103406.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103406 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 35 127 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 126.9004000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 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 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 R34 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 21 22 23 24 25 26 27 28 29 29 29 31 31 31 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 30 30 30 22 23 24 25 26 27 28 29 30 31 32 33 34 35 2.1397 1.3648 1.3559 1.3649 1.3555 1.3653 1.3634 1.3646 1.365 1.3657 1.3611 1.3575 1.3656 1.3559 1.363 1.3556 1.3576 1.3496 1.3514 1.35 1.5232 1.5233 1.5235 1.5221 1.5219 1.5211 1.5204 1.5257 1.5093 1.5309 1.0964 1.0951 1.0955 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 22 4 4 4 5 5 21 6 6 6 7 7 21 8 8 8 9 9 22 10 10 10 11 11 23 12 12 12 13 13 24 14 14 14 15 15 25 16 16 16 17 17 26 27 27 27 31 31 32 18 18 18 19 19 20 1 1 1 29 29 34 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 22 23 22 23 23 5 21 24 21 24 24 7 21 25 21 25 25 9 22 26 22 26 26 11 23 27 23 27 27 13 24 28 24 28 28 15 25 29 25 29 29 17 26 30 26 30 30 31 32 33 32 33 33 19 20 28 20 28 28 29 34 35 34 35 35 105.959 108.1699 106.8517 109.9377 109.1456 116.2447 105.8557 108.2565 106.8343 110.0591 109.1798 116.1183 105.3501 108.0434 107.3718 107.6428 108.468 119.151 105.5987 107.4946 108.0436 107.9377 107.3743 119.5761 105.4882 107.3217 107.8112 108.9012 108.1263 118.4556 105.7308 109.5781 109.4206 106.9215 108.1201 116.5002 106.0451 109.7917 109.3848 107.5225 108.5958 115.0949 106.7891 110.0634 107.9963 109.4173 108.5732 113.7547 111.4022 109.5741 109.7762 109.8112 108.2233 107.9805 107.6413 107.8904 111.5391 107.6843 110.5595 111.3558 110.591 109.2916 109.1422 110.1439 110.2264 107.3786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2 2 2 3 3 3 23 23 23 2 2 2 3 3 3 22 22 22 4 4 4 5 5 5 21 21 21 6 6 6 7 7 7 21 21 21 8 8 8 9 9 9 22 22 22 10 10 10 11 11 11 23 23 23 12 12 12 13 13 13 24 24 24 14 14 14 15 15 15 25 25 25 16 16 16 17 17 17 26 26 26 27 27 27 32 32 32 33 33 33 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 4 5 24 4 5 24 4 5 24 6 7 25 6 7 25 6 7 25 8 9 26 8 9 26 8 9 26 10 11 27 10 11 27 10 11 27 12 13 28 12 13 28 12 13 28 14 15 29 14 15 29 14 15 29 16 17 30 16 17 30 16 17 30 31 32 33 31 32 33 31 32 33 18 19 20 18 19 20 18 19 20 1 34 35 1 34 35 1 34 35 179.7836 64.5236 -60.1256 64.5137 -50.7463 -175.3955 -60.0847 -175.3447 60.0061 58.0627 -55.2502 -179.1685 172.2215 58.9086 -65.0098 -62.7756 -176.0885 59.9932 -55.6229 57.8539 -179.1479 58.4232 171.9 -65.1018 -176.4779 -63.0011 59.9971 -54.6553 59.0767 -176.8953 58.7298 172.4617 -63.5103 -177.755 -64.0231 60.005 171.8792 57.7385 -63.2548 58.4102 -55.7305 -176.7238 -64.8627 -179.0035 60.0033 174.0848 59.1455 -61.9943 60.4876 -54.4517 -175.5915 -63.922 -178.8613 59.9989 66.2875 -176.6607 -55.0514 -179.0137 -61.9619 59.6473 -58.6584 58.3934 -179.9974 -55.8587 -177.5751 63.9998 59.4522 -62.2642 179.3107 -179.994 58.2896 -60.1355 176.9184 57.182 -62.4884 61.4795 -58.257 -177.9274 -60.5976 179.666 59.9956 179.145 -59.9425 58.3652 -59.2762 61.6363 179.944 58.3721 179.2845 -62.4077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 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= 18721 NPrTT= 99883 LenC2= 15042 LenP2D= 46481. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 319 RedAO= T EigKep= 1.58D-03 NBF= 319 NBsUse= 319 1.00D-06 EigRej= -1.00D+00 NBFU= 319 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00319 0.00370 0.00471 0.00481 0.00491 0.00600 0.00662 0.01451 0.02202 0.03758 0.04146 0.04206 0.04442 0.04514 0.04704 0.04828 0.04912 0.05270 0.05431 0.05437 0.05670 0.06849 0.06935 0.06981 0.07068 0.07383 0.07600 0.07972 0.08286 0.08507 0.08767 0.09030 0.11731 0.11919 0.13700 0.14134 0.14721 0.14933 0.15314 0.15421 0.15658 0.15845 0.16003 0.16074 0.19258 0.19909 0.20402 0.20420 0.20530 0.20652 0.21137 0.21603 0.21816 0.22244 0.22530 0.23697 0.24840 0.24992 0.25190 0.25240 0.25408 0.26818 0.27448 0.29056 0.29545 0.29580 0.29942 0.30089 0.30218 0.30365 0.30934 0.31039 0.34057 0.34110 0.34176 0.34304 0.37804 0.39575 0.41779 0.46604 0.47175 0.50889 0.51930 0.52005 0.52069 0.52093 0.52152 0.52278 0.52581 0.52956 0.53232 0.53593 0.53750 0.53961 0.54644 0.54799 0.54895 0.55106 RFO step: Lambda=-2.79739204D-07. 1 2 3 0.00200726 0.00000184 0.00000000 0.00000082 0.00000003 0.00000003 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 R34 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4.16948 2.67414 2.68057 2.66452 2.68107 2.66691 2.69237 2.67006 2.67225 2.69025 2.66862 2.66660 2.68041 2.70480 2.70819 2.66558 2.66587 2.63790 2.64141 2.64629 2.99170 2.98779 2.98964 2.98406 2.99341 2.97397 2.97765 2.88639 2.98351 2.90749 2.08596 2.08362 2.07525 2.07673 1.86926 1.86954 1.85178 1.84994 1.86550 2.14324 1.87684 1.88129 1.85491 1.84384 1.86499 2.12986 1.86861 1.87916 1.87344 1.83117 1.86296 2.13392 1.87327 1.84909 1.87366 1.88178 1.85278 2.12132 1.87520 1.82814 1.85890 1.88276 1.90831 2.09836 1.87686 1.89337 1.89790 1.83707 1.87222 2.07697 1.84205 1.88058 1.93783 1.82463 1.91905 2.04610 1.89064 1.89827 1.87887 1.91972 1.87404 1.99929 1.93228 1.89348 1.90528 1.92893 1.92364 1.87909 1.88819 1.90021 1.94180 1.89242 1.90510 1.93489 1.91967 1.83806 1.83936 1.96489 1.96328 1.93012 3.02758 1.02504 -1.10484 1.03615 -0.96639 -3.09627 -1.11004 -3.11258 1.04073 1.00656 -0.97964 -3.09810 2.99702 1.01082 -1.10764 -1.14711 -3.13331 1.03142 -0.90209 1.09913 -3.04254 1.09824 3.09945 -1.04222 -3.06503 -1.06382 1.07770 -0.96492 1.02891 -3.05168 1.03373 3.02756 -1.05304 3.13716 -1.15220 1.05039 2.98993 0.98518 -1.11274 0.99070 -1.01405 -3.11198 -1.16442 3.11402 1.01610 2.99660 1.04282 -1.08660 0.97542 -0.97835 -3.10777 -1.21527 3.11414 0.98472 0.77918 2.84715 -1.32361 2.80410 -1.41111 0.70132 -1.39915 0.66883 2.78126 -1.08551 3.07819 1.03510 0.94642 -1.17306 3.06703 3.02622 0.90673 -1.13636 2.86608 0.78362 -1.29981 0.83378 -1.24868 2.95107 -1.30362 2.89711 0.81368 -3.13921 -1.09534 1.09949 -1.04076 1.00311 -3.08524 1.03422 3.07809 -1.01026 0.00000 0.00004 -0.00003 0.00002 0.00003 0.00002 0.00004 0.00007 0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00005 -0.00002 0.00004 0.00000 -0.00005 -0.00004 -0.00001 0.00001 0.00008 -0.00003 0.00003 -0.00011 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00002 0.00000 0.00001 -0.00007 -0.00001 -0.00004 -0.00001 0.00012 0.00001 0.00006 0.00000 0.00001 0.00003 -0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 0.00003 0.00000 -0.00009 0.00000 -0.00002 0.00001 0.00000 -0.00004 0.00005 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00005 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00006 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 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0.00012 -0.00003 -0.00006 0.00002 -0.00011 -0.00001 0.00001 0.00001 0.00008 -0.00010 -0.00004 -0.00012 0.00014 0.00008 0.00001 0.00157 0.00172 0.00132 0.00161 0.00176 0.00136 0.00182 0.00197 0.00156 -0.00096 -0.00126 -0.00118 -0.00093 -0.00123 -0.00115 -0.00123 -0.00153 -0.00145 0.00045 0.00031 0.00034 0.00041 0.00027 0.00030 0.00076 0.00062 0.00065 0.00016 0.00047 0.00010 0.00037 0.00068 0.00031 0.00032 0.00063 0.00026 -0.00024 -0.00008 0.00010 -0.00019 -0.00003 0.00015 -0.00022 -0.00006 0.00011 -0.00049 -0.00068 -0.00069 -0.00074 -0.00092 -0.00093 -0.00040 -0.00058 -0.00059 0.00127 0.00136 0.00119 0.00111 0.00120 0.00103 0.00099 0.00108 0.00091 0.00061 0.00043 0.00053 0.00083 0.00065 0.00076 0.00085 0.00067 0.00078 0.00118 0.00116 0.00110 0.00116 0.00113 0.00107 0.00125 0.00123 0.00117 -0.00006 -0.00009 0.00011 0.00007 0.00004 0.00024 0.00005 0.00002 0.00022 4.16957 2.67420 2.68050 2.66454 2.68108 2.66695 2.69239 2.67019 2.67228 2.69021 2.66862 2.66650 2.68042 2.70475 2.70826 2.66550 2.66593 2.63789 2.64130 2.64621 2.99152 2.98771 2.98976 2.98400 2.99344 2.97368 2.97748 2.88637 2.98355 2.90747 2.08594 2.08367 2.07524 2.07672 1.86922 1.86971 1.85190 1.84978 1.86553 2.14312 1.87681 1.88103 1.85475 1.84386 1.86514 2.13013 1.86883 1.87921 1.87336 1.83124 1.86295 2.13373 1.87321 1.84898 1.87375 1.88175 1.85274 2.12145 1.87541 1.82830 1.85898 1.88276 1.90823 2.09807 1.87675 1.89337 1.89802 1.83700 1.87204 2.07717 1.84219 1.88054 1.93786 1.82474 1.91911 2.04585 1.89070 1.89831 1.87893 1.91972 1.87392 1.99926 1.93231 1.89351 1.90519 1.92905 1.92362 1.87903 1.88821 1.90010 1.94179 1.89243 1.90511 1.93497 1.91956 1.83802 1.83924 1.96503 1.96336 1.93013 3.02915 1.02676 -1.10352 1.03776 -0.96463 -3.09491 -1.10822 -3.11061 1.04229 1.00560 -0.98090 -3.09928 2.99609 1.00959 -1.10880 -1.14834 -3.13484 1.02996 -0.90163 1.09944 -3.04220 1.09865 3.09972 -1.04192 -3.06427 -1.06320 1.07835 -0.96475 1.02939 -3.05158 1.03410 3.02824 -1.05273 3.13748 -1.15157 1.05065 2.98969 0.98510 -1.11264 0.99051 -1.01408 -3.11183 -1.16464 3.11396 1.01621 2.99611 1.04215 -1.08728 0.97469 -0.97928 -3.10871 -1.21566 3.11356 0.98413 0.78045 2.84851 -1.32241 2.80521 -1.40991 0.70235 -1.39816 0.66991 2.78217 -1.08490 3.07862 1.03563 0.94725 -1.17241 3.06779 3.02707 0.90741 -1.13558 2.86726 0.78478 -1.29872 0.83493 -1.24755 2.95214 -1.30236 2.89834 0.81485 -3.13927 -1.09543 1.09960 -1.04069 1.00314 -3.08501 1.03427 3.07811 -1.01005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000026 0.007675 0.002007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.679117e-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 R34 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 21 22 23 24 25 26 27 28 29 29 29 31 31 31 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 30 30 30 22 23 24 25 26 27 28 29 30 31 32 33 34 35 2.2064 1.4151 1.4185 1.41 1.4188 1.4113 1.4247 1.4129 1.4141 1.4236 1.4122 1.4111 1.4184 1.4313 1.4331 1.4106 1.4107 1.3959 1.3978 1.4004 1.5831 1.5811 1.5821 1.5791 1.584 1.5738 1.5757 1.5274 1.5788 1.5386 1.1038 1.1026 1.0982 1.099 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 22 4 4 4 5 5 21 6 6 6 7 7 21 8 8 8 9 9 22 10 10 10 11 11 23 12 12 12 13 13 24 14 14 14 15 15 25 16 16 16 17 17 26 27 27 27 31 31 32 18 18 18 19 19 20 1 1 1 29 29 34 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 3 22 23 22 23 23 5 21 24 21 24 24 7 21 25 21 25 25 9 22 26 22 26 26 11 23 27 23 27 27 13 24 28 24 28 28 15 25 29 25 29 29 17 26 30 26 30 30 31 32 33 32 33 33 19 20 28 20 28 28 29 34 35 34 35 35 107.1007 107.1166 106.0995 105.994 106.8853 122.7983 107.5352 107.7901 106.2782 105.6442 106.8562 122.0321 107.0635 107.6679 107.3401 104.9183 106.7396 122.2647 107.3307 105.9453 107.353 107.818 106.1562 121.5426 107.4412 104.7445 106.507 107.8744 109.3383 120.2272 107.5359 108.482 108.7416 105.2566 107.2705 119.0018 105.5417 107.7493 111.0296 104.5436 109.9533 117.233 108.3259 108.7628 107.6514 109.9917 107.3748 114.5506 110.7117 108.4886 109.1644 110.5195 110.2166 107.6641 108.1855 108.8738 111.2569 108.4279 109.1541 110.8612 109.9888 105.3133 105.3878 112.5798 112.4875 110.5877 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2 2 2 3 3 3 23 23 23 2 2 2 3 3 3 22 22 22 4 4 4 5 5 5 21 21 21 6 6 6 7 7 7 21 21 21 8 8 8 9 9 9 22 22 22 10 10 10 11 11 11 23 23 23 12 12 12 13 13 13 24 24 24 14 14 14 15 15 15 25 25 25 16 16 16 17 17 17 26 26 26 27 27 27 32 32 32 33 33 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 4 5 24 4 5 24 4 5 24 6 7 25 6 7 25 6 7 25 8 9 26 8 9 26 8 9 26 10 11 27 10 11 27 10 11 27 12 13 28 12 13 28 12 13 28 14 15 29 14 15 29 14 15 29 16 17 30 16 17 30 16 17 30 31 32 33 31 32 33 31 32 33 18 19 20 18 19 20 18 19 20 1 34 35 1 34 35 1 34 173.4676 58.7307 -63.3025 59.367 -55.3699 -177.4031 -63.6008 -178.3377 59.6292 57.6715 -56.1295 -177.5083 171.7165 57.9156 -63.4632 -65.7244 -179.5254 59.0958 -51.6857 62.9753 -174.3248 62.9244 177.5853 -59.7148 -175.6134 -60.9524 61.7474 -55.2856 58.9522 -174.8486 59.2284 173.4663 -60.3345 179.746 -66.0162 60.183 171.3104 56.4467 -63.7554 56.7628 -58.1009 -178.303 -66.7162 178.4201 58.218 171.6924 59.7494 -62.2574 55.8877 -56.0554 -178.0622 -69.6296 178.4273 56.4206 44.6435 163.1297 -75.8371 160.6633 -80.8505 40.1827 -80.1652 38.3209 159.3542 -62.1953 176.3672 59.3068 54.226 -67.2115 175.728 173.3895 51.952 -65.1084 164.2141 44.8983 -74.4737 47.7718 -71.5441 169.084 -74.6917 165.9924 46.6204 -179.8634 -62.7585 62.9962 -59.631 57.4739 -176.7715 59.2565 176.3614 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 619.9918308 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-1237.0087 937.6133 -29.8092 822.7914 23.3920 10.7252 -2.4187 -2874.9403 -2651.2273 -610.9686 59.4692 -36.1509 289.6517 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 0 0 0 619.9918308 AuxInfo=1/0/N:29,31,27,25,23,21,22,24,26,28,30,14,15,10,11,6,7,2,3,4,5,8,9,12,13,16,17,18,19,20,1/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29,30)/rA:35IFFFFFFFFFFFFFFFFFFFCCCCCCCCCCCHHHH/rB:;;;;;;;;;;;;;;;;;;;s2s3;s4s5s21;s6s7s21;s8s9s22;s10s11s23;s12s13s24;s14s15s25;s16s17s26;s27;s18s19s20s28;s1s29;s29;s29;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.407941 0.000000 5.758835 2.279283 0.000000 7.598315 3.625796 2.753041 0.000000 8.370077 2.729901 2.676189 2.281762 0.000000 7.437227 2.733124 3.623000 3.845887 4.422326 0.000000 5.437908 2.671021 2.705834 4.407026 4.749089 2.280694 0.000000 10.125520 4.406947 4.769545 2.644411 2.771669 4.645506 6.045007 0.000000 9.184244 3.755502 4.404774 2.792220 3.632488 2.722577 4.613849 2.277369 0.000000 5.858295 4.749269 4.374523 4.658486 6.056916 2.678994 2.713990 6.335325 4.455856 0.000000 6.908042 4.424641 3.831080 2.785988 4.674736 2.770157 3.630687 4.418815 2.881485 2.286059 0.000000 9.779790 2.739485 4.664681 4.451580 3.782481 2.947680 4.517745 3.632413 2.742843 5.598534 4.926366 0.000000 11.399026 4.617523 6.049791 4.760263 4.342612 4.527751 6.402532 2.703619 2.698001 6.870972 5.565341 2.282373 0.000000 4.998683 4.644149 2.736828 2.837550 4.427983 4.441901 3.804622 5.452806 4.858206 3.637844 2.781294 6.354413 7.252563 0.000000 4.929042 6.026969 4.588941 4.481542 6.358365 4.771024 4.326581 6.780702 5.566317 2.710433 2.720595 7.326893 8.221980 2.280722 0.000000 10.060588 2.854191 4.494206 4.752924 2.840427 4.871299 5.505532 3.977926 4.470553 7.283186 6.400858 2.682187 3.610730 6.808945 8.435499 0.000000 11.185092 4.428842 5.428023 4.491228 2.899673 5.843467 6.888728 2.729486 4.276378 8.069500 6.581019 3.638795 3.027706 7.128643 8.806622 2.287173 0.000000 13.250716 5.995244 7.589895 6.656012 5.384982 6.843952 8.340831 4.408775 5.305845 9.358486 8.090256 4.013462 2.767593 9.291977 10.622906 3.630133 2.726099 0.000000 12.716462 5.446255 7.146396 6.999517 5.145095 7.076605 8.027793 5.375925 6.224840 9.651724 8.666161 4.274330 4.192344 9.351814 10.928157 2.666966 2.911309 2.262799 0.000000 12.303272 4.922283 6.965637 6.743358 5.408991 5.770915 7.120556 5.118987 5.160768 8.441579 7.705262 2.858675 3.001862 8.968671 10.142010 2.975473 3.637104 2.274704 2.269864 0.000000 6.722119 1.415094 1.418497 2.420427 2.393864 2.417820 2.385265 3.895961 3.163381 3.888791 3.208259 3.330011 4.780630 3.299010 4.758287 3.745585 4.696932 6.550522 6.346919 5.836295 0.000000 7.903666 2.414028 2.399164 1.410005 1.418760 3.213584 3.898801 2.393209 2.423154 4.784290 3.321464 3.218124 3.890363 3.671795 5.286405 3.409593 3.558617 5.636355 5.769360 5.467476 1.583138 0.000000 6.208700 2.396484 2.411379 3.197058 3.902216 1.411268 1.424740 4.757053 3.261808 2.380025 2.420054 3.756853 5.315676 3.208332 3.874924 4.983584 5.970809 7.469054 7.471517 6.540125 1.581068 2.778097 0.000000 9.275103 3.171181 3.901994 2.396151 2.411944 3.316624 4.778869 1.412933 1.414094 5.291108 3.705039 2.432607 2.388210 4.929577 6.164084 3.301004 2.963326 4.484304 5.145336 4.522364 2.768768 1.582052 3.537296 0.000000 5.731586 3.897599 3.170022 3.294317 4.772252 2.411145 2.412347 5.235607 3.681955 1.423619 1.412174 5.021421 6.185167 2.428738 2.379754 6.350074 6.981578 8.564502 8.805544 7.861749 2.767473 3.535179 1.579096 4.275240 0.000000 10.235609 3.261830 4.758518 3.894127 3.127563 3.740245 5.296149 2.416746 2.399049 6.183119 4.985315 1.411103 1.418410 6.286978 7.481307 2.429477 2.448039 3.204293 3.836346 2.941946 3.531795 2.762980 4.297953 1.584042 5.364469 0.000000 4.504565 4.716348 3.212358 3.680729 5.233303 3.886873 3.100335 6.091731 4.952640 2.403446 2.437790 6.331758 7.464260 1.431319 1.433110 7.220993 7.805114 9.700875 9.788894 9.104350 3.488166 4.246847 2.733571 5.323097 1.573755 6.546238 0.000000 10.852176 3.643050 5.171422 4.654523 3.106942 4.988434 6.127704 3.121532 3.873213 7.449263 6.277024 2.429581 2.412839 7.094235 8.593027 1.410565 1.410719 2.457486 2.427868 2.455248 4.216210 3.441574 5.325168 2.722558 6.525368 1.575703 7.530233 0.000000 3.091320 5.029278 3.483212 4.851761 5.968175 4.562226 2.992256 7.284768 6.148895 3.024756 3.840154 7.046811 8.493537 2.439408 2.425031 7.738365 8.657012 10.576389 10.381127 9.748914 4.071780 5.179320 3.326700 6.394996 2.647580 7.443344 1.527414 8.285231 0.000000 12.254659 4.892432 6.654015 6.192273 4.667450 6.075072 7.335333 4.377392 5.021558 8.667306 7.619896 3.180963 2.821719 8.632358 10.031442 2.415136 2.411006 1.395917 1.397775 1.400359 5.653994 4.987845 6.625485 4.086977 7.879307 2.653817 8.985613 1.578803 9.707570 0.000000 2.206392 6.331474 4.476146 5.724137 6.905114 6.059213 4.484907 8.307835 7.400719 4.359952 4.951150 8.458029 9.793405 2.957274 2.859348 8.927222 9.718792 11.818688 11.584394 11.118591 5.326084 6.269168 4.788699 7.580964 3.977907 8.735281 2.522395 9.496788 1.538577 10.973802 0.000000 3.222046 5.392143 4.231878 5.586588 6.699228 4.529452 2.960036 7.859413 6.449899 2.652993 4.109432 7.231867 8.787037 3.374860 2.723695 8.199443 9.248455 10.964824 10.802702 9.969379 4.579126 5.798425 3.514913 6.860196 2.827714 7.798049 2.149602 8.736494 1.103843 10.077246 2.185479 0.000000 3.213382 4.304086 2.771122 4.712263 5.410228 4.383518 2.481558 7.071501 6.074592 3.493208 4.198784 6.591763 8.192969 2.687661 3.369636 7.015578 8.117738 10.073884 9.675710 9.163859 3.532359 4.798147 3.064351 6.114853 2.936948 7.026997 2.157419 7.708837 1.102603 9.111366 2.180696 1.781243 0.000000 2.711821 7.143653 5.341917 6.207554 7.645843 6.523327 5.178334 8.768322 7.766041 4.469687 5.093172 9.071024 10.286643 3.394122 2.584486 9.739691 10.407082 12.454537 12.375405 11.809532 6.054993 6.894030 5.359360 8.099889 4.278833 9.328374 2.827596 10.203724 2.206975 11.682637 1.098175 2.545361 3.110364 0.000000 2.713427 6.345821 4.257362 5.414616 6.522807 6.415099 4.913342 8.050982 7.444488 5.016303 5.158805 8.555206 9.768586 2.694732 3.261724 8.746005 9.394653 11.658834 11.384314 11.121339 5.290583 6.057354 5.065399 7.462036 4.346536 8.677275 2.828490 9.319215 2.206436 10.841469 1.098960 3.114298 2.541615 1.806227 0.000000 0.2696915 0.0429868 0.0411605 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 300 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 18721 NPrTT= 99883 LenC2= 14446 LenP2D= 44317. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 319 RedAO= T EigKep= 1.93D-03 NBF= 319 NBsUse= 319 1.00D-06 EigRej= -1.00D+00 NBFU= 319 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 299 299 299 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -2327.18032286769 -2327.07493192460 0.105390943087 -2327.64716695931 -0.572235034713 -2327.65275486384 -0.005587904526 -2327.65922074026 -0.006465876424 -2327.65956541802 -0.000344677755 -2327.65957511537 -0.000009697351 -2327.65957732470 -0.000002209327 -2327.65957751065 -0.000000185952 -2327.65957751937 -0.000000008726 -2327.65957752117 -0.000000001802 -2327.65957752129 -0.000000000117 -2327.65957752126 0.000000000037 -2327.65957752 13 2.314079747859e+03 -1.407685820723e+04 5.153766960277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 327731 IEndB= 327731 NGot= 402653184 MDV= 402444174 LenX= 402444174 LenY= 402341972 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. Fock matrices will be formed incrementally for 20 cycles. 3.41491816e-01 -4.03443408e-01 4.49856901e-02 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 53 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.007763586 -0.009869233 -0.002550210 -0.022164317 -0.033852087 -0.013001376 0.025627587 -0.024076510 0.029287720 0.019780992 0.023205218 0.025364013 -0.012893056 -0.021406065 0.036148668 -0.013161311 0.005902550 -0.036932350 0.020100047 -0.038917032 -0.017778637 -0.017733487 0.023591588 0.032714850 0.004514896 0.033983426 -0.018843830 0.019064923 0.004506488 -0.042174531 -0.010889557 0.041867533 0.009362427 0.009237605 -0.021751167 -0.037220390 -0.023556162 0.035515353 -0.012922507 -0.020350057 -0.006194648 0.053375901 0.029523948 0.044329216 0.001242013 0.017244972 -0.042769805 0.013141634 -0.021705424 0.030191404 0.031178334 -0.027047329 0.033116285 -0.018538149 -0.021988976 -0.022294740 0.031546924 0.017528035 -0.029955982 -0.031091370 -0.001030851 0.010682732 -0.003554012 0.001762621 0.001669760 -0.008324731 0.004690487 0.007708007 0.005088540 -0.002844951 -0.003084060 0.000876914 0.007414899 -0.005477798 0.011096782 -0.002680853 -0.001571745 0.008904553 0.019840431 -0.040023719 -0.031511298 -0.000214555 0.004964737 -0.009665471 0.001258478 -0.009049673 -0.004894068 -0.003724834 -0.001067279 -0.002974881 -0.008272340 0.018620580 0.008224062 -0.000047933 0.001357146 -0.004757718 -0.003071594 -0.002783559 -0.002213791 0.006998982 -0.001019518 -0.001358507 0.001025100 -0.006047401 0.002754494 0.053375901 0.020586362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2327.75434421436 -2327.75438799192 -0.000043777561 -2327.75438740400 0.000000587916 -2327.75438846190 -0.000001057904 -2327.75438847603 -0.000000014121 -2327.75438847942 -0.000000003392 -2327.75438847954 -0.000000000118 -2327.75438847976 -0.000000000224 -2327.75438848 8 2.310387707254e+03 -1.362911976579e+04 4.932856081216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 327731 IEndB= 327731 NGot= 402653184 MDV= 402444174 LenX= 402444174 LenY= 402341972 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. Fock matrices will be formed incrementally for 20 cycles. (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 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.36430 -24.36400 -24.36319 -24.36266 -24.36225 -24.36198 -24.36194 -24.36176 -24.36102 -24.36073 -24.36014 -24.35965 -24.35963 -24.35950 -24.35883 -24.34836 -24.34678 -24.32862 -24.32491 -10.21790 -10.17888 -10.17870 -10.17757 -10.17747 -10.17533 -10.17327 -10.15826 -10.13439 -9.97683 -9.96849 -1.25664 -1.24618 -1.23705 -1.22822 -1.22223 -1.21748 -1.20940 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1.13105 0.86118 1.03355 0.92087 1.31306 1.21279 1.37517 0.42913 0.37346 0.47407 1.13103 0.86124 1.02902 0.92298 1.37174 1.41596 1.11942 0.47404 0.49181 0.34241 1.13103 0.86124 1.02957 0.92309 1.29564 1.20598 1.40319 0.43602 0.37841 0.49825 1.13105 0.86118 1.03315 0.92192 1.36149 1.13272 1.40760 0.44693 0.33789 0.49231 1.13105 0.86118 1.03371 0.91979 1.42044 1.38082 1.10111 0.48024 0.47411 0.32100 1.13106 0.86118 1.03617 0.90857 1.29914 1.20230 1.40240 0.42272 0.37225 0.48432 1.13105 0.86118 1.03653 0.90792 1.34496 1.20146 1.35754 0.44865 0.37233 0.45782 1.13105 0.86118 1.03591 0.90887 1.41698 1.40351 1.08384 0.48936 0.48836 0.30453 1.17472 0.81377 0.78868 0.48163 0.78719 0.77054 0.81283 0.04974 0.07655 0.00597 1.17471 0.81376 0.78704 0.47692 0.81906 0.78650 0.76858 0.04713 -0.00108 0.07928 1.17472 0.81376 0.78874 0.47555 0.82903 0.76394 0.77845 0.05024 0.01338 0.06571 1.17471 0.81373 0.78690 0.46371 0.86716 0.77209 0.73439 0.04700 0.08237 0.00412 1.17472 0.81371 0.78619 0.47907 0.86902 0.74975 0.75320 0.05654 0.06110 0.03220 1.17471 0.81374 0.78747 0.47871 0.84595 0.76819 0.76145 0.04871 0.03261 0.07763 1.17477 0.81372 0.79163 0.44929 0.81694 0.82677 0.71339 0.03774 0.04631 0.03145 1.17469 0.81378 0.79222 0.45386 0.89437 0.74384 0.74470 0.06326 0.05861 0.06476 1.17422 0.81422 0.72854 0.62802 0.88235 0.87733 0.93979 0.07965 0.12101 0.16320 1.17482 0.81389 0.82234 0.24901 0.85127 0.71544 0.73421 0.08735 0.07378 0.07547 1.17439 0.81424 0.71734 0.84644 0.86013 0.81162 0.93303 0.17746 0.21982 0.23142 0.50314 0.21318 0.50440 0.21925 0.50712 0.17627 0.50732 0.18025 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 33 34 35 I F F F F F F F F F F F F F F F F F F F C C C C C C C C C C C H H H H 0.084062 -0.120187 -0.128276 -0.110756 -0.121480 -0.118441 -0.134588 -0.113159 -0.117670 -0.134275 -0.124793 -0.114450 -0.124331 -0.159649 -0.162422 -0.126256 -0.123462 -0.120109 -0.119447 -0.123590 0.238368 0.248109 0.246474 0.253823 0.224498 0.210853 0.297993 0.195900 -0.408320 0.402404 -0.785897 0.283677 0.276351 0.316614 0.312433 0.00000 3.77990766e-01 -3.75558620e-01 4.55659337e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9608 -0.9546 0.1158 1.3593 -187.4817 -195.6402 -193.3685 -1.8835 0.2061 0.9643 4.6818 -3.4768 -1.2050 -1.8835 0.2061 0.9643 -325.6226 125.9831 -9.2158 -118.9729 46.4638 -5.6120 -110.9432 44.2753 -7.6034 5.5605 -17348.4821 -2251.7927 -1352.8974 994.4176 -176.6100 851.8140 101.1340 -146.6415 88.6746 -3263.9913 -3093.6274 -617.3672 86.2718 -71.4539 315.9188 0 -2327.7543885 4.548E-9 2.659E-5 3.4808003,-2.5848945,-0.8959058,-1.4003597,0.1532638,0.7169262 C01 [X(C11H4F19I1)] 0.3779908 -0.3755586 0.0455659 @ -0.000002137 0.000010709 0.000001547 -0.000006779 -0.000038434 -0.000013784 -0.000036205 0.000013304 0.000000059 0.000025362 0.000000140 0.000002136 0.000022070 -0.000030543 0.000034988 -0.000001969 0.000022468 -0.000017160 0.000041401 -0.000033898 0.000020985 -0.000011617 0.000040073 0.000050904 -0.000002059 0.000025787 -0.000016542 0.000011855 -0.000012750 0.000001646 -0.000005230 -0.000023038 0.000040530 -0.000014510 0.000024631 0.000017638 -0.000016041 -0.000014559 0.000003624 -0.000020169 -0.000001105 -0.000034245 0.000027377 0.000042689 -0.000022159 0.000008498 0.000021635 0.000006274 -0.000030065 0.000005876 0.000040355 0.000002535 -0.000011855 -0.000013199 0.000015887 0.000035122 -0.000019818 -0.000009133 -0.000009540 0.000038472 0.000034899 0.000032718 0.000027044 0.000024026 -0.000027506 -0.000037250 0.000017529 -0.000013253 0.000006767 -0.000022022 0.000004626 -0.000066729 0.000036251 0.000036301 -0.000013547 0.000004139 -0.000102014 0.000005379 -0.000085320 0.000004502 0.000016957 0.000029602 -0.000014957 -0.000046453 0.000024929 0.000003156 -0.000030250 -0.000023134 -0.000043697 -0.000002373 -0.000022588 0.000035265 -0.000005309 -0.000012361 0.000004675 0.000006251 -0.000023984 -0.000005369 -0.000002040 0.000007496 0.000009810 0.000009349 0.000011470 0.000009033 0.000009951 619.9918308 AuxInfo=1/0/N:29,31,27,25,23,21,22,24,26,28,30,14,15,10,11,6,7,2,3,4,5,8,9,12,13,16,17,18,19,20,1/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29,30)/rA:35IFFFFFFFFFFFFFFFFFFFCCCCCCCCCCCHHHH/rB:;;;;;;;;;;;;;;;;;;;s2s3;s4s5s21;s6s7s21;s8s9s22;s10s11s23;s12s13s24;s14s15s25;s16s17s26;s27;s18s19s20s28;s1s29;s29;s29;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000103406 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H4F19I)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 619.9918308 0 1 AuxInfo=1/0/N:29,31,27,25,23,21,22,24,26,28,30,14,15,10,11,6,7,2,3,4,5,8,9,12,13,16,17,18,19,20,1/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29,30)/rA:35IFFFFFFFFFFFFFFFFFFFCCCCCCCCCCCHHHH/rB:;;;;;;;;;;;;;;;;;;;s2s3;s4s5s21;s6s7s21;s8s9s22;s10s11s23;s12s13s24;s14s15s25;s16s17s26;s27;s18s19s20s28;s1s29;s29;s29;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30911.inp" -scrdir="/scratch/" chk=000103406-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 000103406 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 35 127 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 126.9004000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000306 0.000082 0.116482 0.029056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.243375e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4058.1215120526 319 755 319 124 124 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 35 35 35 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 0 0 0 619.9918308 AuxInfo=1/0/N:29,31,27,25,23,21,22,24,26,28,30,14,15,10,11,6,7,2,3,4,5,8,9,12,13,16,17,18,19,20,1/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29,30)/rA:35IFFFFFFFFFFFFFFFFFFFCCCCCCCCCCCHHHH/rB:;;;;;;;;;;;;;;;;;;;s2s3;s4s5s21;s6s7s21;s8s9s22;s10s11s23;s12s13s24;s14s15s25;s16s17s26;s27;s18s19s20s28;s1s29;s29;s29;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.407941 0.000000 5.758836 2.279283 0.000000 7.598315 3.625796 2.753041 0.000000 8.370077 2.729901 2.676189 2.281762 0.000000 7.437227 2.733124 3.623000 3.845887 4.422326 0.000000 5.437909 2.671021 2.705834 4.407026 4.749089 2.280694 0.000000 10.125520 4.406947 4.769544 2.644411 2.771669 4.645506 6.045007 0.000000 9.184245 3.755502 4.404774 2.792221 3.632488 2.722577 4.613850 2.277369 0.000000 5.858295 4.749269 4.374523 4.658485 6.056916 2.678994 2.713991 6.335324 4.455856 0.000000 6.908042 4.424641 3.831080 2.785988 4.674736 2.770157 3.630688 4.418815 2.881485 2.286059 0.000000 9.779790 2.739485 4.664681 4.451580 3.782481 2.947680 4.517744 3.632413 2.742843 5.598534 4.926366 0.000000 11.399026 4.617523 6.049791 4.760264 4.342612 4.527750 6.402532 2.703619 2.698001 6.870972 5.565341 2.282373 0.000000 4.998683 4.644149 2.736828 2.837549 4.427982 4.441901 3.804622 5.452806 4.858206 3.637844 2.781294 6.354412 7.252563 0.000000 4.929042 6.026969 4.588941 4.481542 6.358365 4.771024 4.326582 6.780702 5.566318 2.710433 2.720595 7.326893 8.221980 2.280723 0.000000 10.060589 2.854192 4.494206 4.752924 2.840427 4.871299 5.505531 3.977927 4.470553 7.283186 6.400858 2.682187 3.610731 6.808945 8.435500 0.000000 11.185092 4.428843 5.428023 4.491229 2.899674 5.843467 6.888728 2.729486 4.276378 8.069500 6.581019 3.638795 3.027706 7.128643 8.806622 2.287173 0.000000 13.250716 5.995244 7.589894 6.656012 5.384982 6.843952 8.340831 4.408775 5.305845 9.358486 8.090255 4.013461 2.767593 9.291976 10.622906 3.630132 2.726099 0.000000 12.716462 5.446256 7.146396 6.999517 5.145095 7.076604 8.027793 5.375925 6.224840 9.651724 8.666161 4.274330 4.192344 9.351814 10.928158 2.666966 2.911309 2.262799 0.000000 12.303273 4.922284 6.965637 6.743358 5.408992 5.770915 7.120556 5.118987 5.160768 8.441580 7.705262 2.858676 3.001862 8.968671 10.142011 2.975473 3.637105 2.274704 2.269864 0.000000 6.722119 1.415095 1.418496 2.420427 2.393863 2.417820 2.385265 3.895961 3.163381 3.888791 3.208259 3.330011 4.780630 3.299009 4.758287 3.745585 4.696932 6.550522 6.346919 5.836296 0.000000 7.903666 2.414028 2.399164 1.410005 1.418761 3.213583 3.898801 2.393210 2.423154 4.784290 3.321464 3.218124 3.890363 3.671794 5.286405 3.409593 3.558618 5.636355 5.769361 5.467477 1.583137 0.000000 6.208700 2.396483 2.411379 3.197058 3.902216 1.411268 1.424740 4.757053 3.261808 2.380026 2.420055 3.756852 5.315676 3.208332 3.874924 4.983585 5.970809 7.469053 7.471517 6.540125 1.581068 2.778097 0.000000 9.275102 3.171181 3.901994 2.396151 2.411945 3.316623 4.778869 1.412934 1.414093 5.291107 3.705038 2.432606 2.388210 4.929576 6.164083 3.301005 2.963327 4.484304 5.145337 4.522365 2.768767 1.582052 3.537296 0.000000 5.731586 3.897599 3.170022 3.294317 4.772253 2.411146 2.412348 5.235607 3.681956 1.423618 1.412174 5.021422 6.185167 2.428738 2.379753 6.350074 6.981579 8.564502 8.805544 7.861749 2.767474 3.535179 1.579097 4.275239 0.000000 10.235608 3.261830 4.758517 3.894127 3.127563 3.740244 5.296148 2.416746 2.399049 6.183119 4.985314 1.411102 1.418410 6.286977 7.481307 2.429477 2.448040 3.204293 3.836346 2.941946 3.531795 2.762980 4.297952 1.584043 5.364469 0.000000 4.504565 4.716348 3.212358 3.680728 5.233302 3.886873 3.100336 6.091731 4.952640 2.403446 2.437791 6.331758 7.464260 1.431319 1.433111 7.220994 7.805114 9.700875 9.788894 9.104350 3.488166 4.246847 2.733571 5.323096 1.573755 6.546238 0.000000 10.852177 3.643051 5.171422 4.654524 3.106943 4.988434 6.127704 3.121533 3.873213 7.449264 6.277025 2.429581 2.412840 7.094235 8.593028 1.410565 1.410719 2.457486 2.427868 2.455248 4.216210 3.441575 5.325168 2.722559 6.525368 1.575704 7.530233 0.000000 3.091320 5.029278 3.483212 4.851761 5.968175 4.562227 2.992256 7.284768 6.148896 3.024756 3.840155 7.046810 8.493538 2.439409 2.425032 7.738365 8.657013 10.576389 10.381127 9.748914 4.071780 5.179320 3.326700 6.394995 2.647580 7.443344 1.527414 8.285232 0.000000 12.254659 4.892432 6.654015 6.192273 4.667450 6.075072 7.335332 4.377393 5.021558 8.667307 7.619896 3.180963 2.821720 8.632358 10.031442 2.415135 2.411006 1.395917 1.397774 1.400359 5.653995 4.987846 6.625485 4.086977 7.879308 2.653818 8.985613 1.578803 9.707570 0.000000 2.206392 6.331474 4.476147 5.724137 6.905114 6.059213 4.484907 8.307836 7.400719 4.359952 4.951150 8.458029 9.793406 2.957275 2.859348 8.927222 9.718793 11.818688 11.584394 11.118591 5.326084 6.269168 4.788699 7.580963 3.977906 8.735281 2.522395 9.496789 1.538578 10.973802 0.000000 3.222045 5.392142 4.231878 5.586587 6.699228 4.529452 2.960037 7.859413 6.449900 2.652993 4.109433 7.231867 8.787037 3.374860 2.723696 8.199443 9.248455 10.964823 10.802702 9.969379 4.579126 5.798424 3.514913 6.860196 2.827714 7.798048 2.149602 8.736494 1.103842 10.077246 2.185479 0.000000 3.213382 4.304086 2.771123 4.712263 5.410228 4.383519 2.481558 7.071501 6.074593 3.493208 4.198785 6.591763 8.192969 2.687662 3.369637 7.015579 8.117739 10.073884 9.675710 9.163860 3.532360 4.798147 3.064352 6.114853 2.936949 7.026996 2.157419 7.708837 1.102602 9.111367 2.180695 1.781242 0.000000 2.711821 7.143653 5.341918 6.207554 7.645843 6.523327 5.178334 8.768322 7.766041 4.469687 5.093172 9.071024 10.286644 3.394122 2.584486 9.739691 10.407083 12.454537 12.375405 11.809532 6.054993 6.894029 5.359360 8.099889 4.278833 9.328374 2.827596 10.203724 2.206975 11.682637 1.098175 2.545361 3.110364 0.000000 2.713428 6.345821 4.257362 5.414615 6.522807 6.415100 4.913343 8.050981 7.444488 5.016303 5.158805 8.555206 9.768586 2.694732 3.261724 8.746005 9.394654 11.658834 11.384314 11.121339 5.290583 6.057353 5.065399 7.462036 4.346536 8.677275 2.828490 9.319215 2.206436 10.841469 1.098960 3.114298 2.541615 1.806227 0.000000 C11H4F19I 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 0 0 0 619.9918308 AuxInfo=1/0/N:29,31,27,25,23,21,22,24,26,28,30,14,15,10,11,6,7,2,3,4,5,8,9,12,13,16,17,18,19,20,1/E:(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29,30)/rA:35IFFFFFFFFFFFFFFFFFFFCCCCCCCCCCCHHHH/rB:;;;;;;;;;;;;;;;;;;;s2s3;s4s5s21;s6s7s21;s8s9s22;s10s11s23;s12s13s24;s14s15s25;s16s17s26;s27;s18s19s20s28;s1s29;s29;s29;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2696915 0.0429868 0.0411605 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= 18721 NPrTT= 99883 LenC2= 14446 LenP2D= 44317. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 319 RedAO= T EigKep= 1.93D-03 NBF= 319 NBsUse= 319 1.00D-06 EigRej= -1.00D+00 NBFU= 319 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 298 298 298 298 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -2327.18171482367 -2326.86133308233 0.320381741339 -2327.72155241266 -0.860219330337 -2327.74315272624 -0.021600313580 -2327.75342241709 -0.010269690844 -2327.75420895138 -0.000786534295 -2327.75423459252 -0.000025641141 -2327.75424246329 -0.000007870770 -2327.75424310803 -0.000000644733 -2327.75424316238 -0.000000054350 -2327.75424317219 -0.000000009815 -2327.75424317290 -0.000000000705 -2327.75424317292 -0.000000000025 -2327.75424317307 -0.000000000153 -2327.75424317 14 2.310387893898e+03 -1.362911993607e+04 4.932856286943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 328243 IEndB= 328243 NGot= 402653184 MDV= 402443662 LenX= 402443662 LenY= 402341460 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652511 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 1.59D+02 4.29D+00. AX will form 108 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 5.93D+01 9.42D-01. 105 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 4.49D-01 7.17D-02. 105 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 8.75D-04 2.72D-03. 102 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 3.56D-07 3.72D-05. 22 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 7.39D-11 6.08D-07. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 3.69D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 550 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.520 19.768 139.732 -7.150 -6.474 122.173 251.698 44.110 255.285 -26.197 -18.045 228.419 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6736.300S 2017-07-29T22:45:28.000+02:00 -24.36429 -24.36402 -24.36321 -24.36266 -24.36223 -24.36198 -24.36191 -24.36177 -24.36098 -24.36073 -24.36015 -24.35964 -24.35963 -24.35949 -24.35884 -24.34836 -24.34677 -24.32863 -24.32492 -10.21790 -10.17888 -10.17870 -10.17757 -10.17746 -10.17533 -10.17327 -10.15827 -10.13440 -9.97683 -9.96849 -1.25664 -1.24617 -1.23705 -1.22822 -1.22223 -1.21748 -1.20940 -1.20416 -1.18091 -1.18016 -1.17513 -1.17366 -1.17213 -1.17034 -1.16759 -1.16693 -1.16664 -1.15536 -1.13107 -0.82986 -0.81500 -0.79902 -0.78112 -0.75637 -0.72802 -0.70052 -0.67869 -0.66259 -0.64737 -0.62535 -0.60523 -0.60229 -0.59452 -0.59347 -0.58980 -0.58727 -0.58409 -0.57634 -0.57537 -0.56905 -0.56324 -0.55792 -0.55376 -0.54516 -0.54277 -0.53763 -0.53509 -0.53270 -0.52128 -0.49369 -0.46351 -0.46163 -0.46017 -0.45875 -0.45394 -0.45338 -0.44620 -0.44361 -0.44061 -0.43581 -0.43469 -0.42989 -0.42613 -0.42532 -0.42234 -0.42202 -0.42080 -0.41731 -0.41645 -0.41518 -0.41491 -0.41260 -0.41026 -0.40919 -0.40803 -0.40540 -0.40461 -0.40225 -0.40086 -0.39837 -0.39698 -0.39502 -0.39126 -0.38798 -0.38572 -0.37811 -0.37708 -0.37163 -0.36541 -0.36054 -0.35403 -0.33463 -0.24860 -0.24616 -0.11602 -0.11458 -0.10031 -0.09414 -0.09151 -0.07174 -0.06725 -0.04713 -0.03696 -0.01362 -0.00903 -0.00329 0.00632 0.01090 0.02357 0.02448 0.02600 0.02730 0.03389 0.03550 0.04711 0.05880 0.06415 0.07318 0.08969 0.09404 0.09845 0.10403 0.11055 0.11862 0.12405 0.12816 0.13623 0.14668 0.16049 0.16913 0.18701 0.19514 0.20837 0.21407 0.21890 0.22871 0.23158 0.24306 0.24667 0.25145 0.26584 0.27238 0.27707 0.29030 0.30051 0.30690 0.30880 0.31715 0.32847 0.34005 0.34689 0.36320 0.37873 0.38749 0.39255 0.40700 0.41260 0.43275 0.44084 0.44802 0.46265 0.47451 0.49812 0.52571 0.54707 0.60930 0.62663 0.63896 0.64974 0.66540 0.68669 0.68865 0.70717 0.71183 0.71701 0.72433 0.72870 0.73403 0.73946 0.74677 0.75949 0.76280 0.77284 0.77882 0.79723 0.80892 0.81767 0.82349 0.83473 0.83597 0.85384 0.86005 0.87540 0.88356 0.89789 0.90800 0.91328 0.91723 0.93316 0.93819 0.94647 0.95614 0.96341 0.97691 0.97941 0.99034 0.99624 1.00338 1.00536 1.01681 1.03429 1.03623 1.04029 1.04571 1.05020 1.06128 1.06471 1.06694 1.06950 1.08193 1.09048 1.10056 1.11246 1.12928 1.13211 1.13653 1.15623 1.16433 1.17010 1.19004 1.21722 1.22288 1.23917 1.24081 1.25505 1.27563 1.29856 1.31023 1.35775 1.72618 1.73639 1.80702 1.82528 1.83884 1.86729 1.91427 1.95334 1.96561 1.97393 1.97926 2.02010 2.03379 2.04752 2.06588 2.07129 2.08943 2.08996 2.12527 12.53336 22.10047 22.19142 22.27532 22.31852 22.35532 22.39434 22.41197 22.42115 22.43350 22.50334 22.58711 52.84076 52.84621 52.87311 52.88242 52.89506 52.90635 52.93157 52.93836 52.94908 52.95051 52.95498 52.95946 52.96666 52.97466 52.97594 52.98080 52.98700 52.99196 53.00913 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 33 34 35 I F F F F F F F F F F F F F F F F F F F C C C C C C C C C C C H H H H 0.084046 -0.120205 -0.128308 -0.110747 -0.121458 -0.118514 -0.134603 -0.113124 -0.117728 -0.134263 -0.124791 -0.114417 -0.124289 -0.159657 -0.162384 -0.126271 -0.123516 -0.120100 -0.119422 -0.123580 0.238855 0.247594 0.246316 0.254289 0.224559 0.210450 0.297771 0.196150 -0.408172 0.402338 -0.785813 0.283662 0.276299 0.316609 0.312426 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 23 24 25 26 27 28 29 30 31 I F F F F F F F F F F F F F F F F F F F C C C C C C C C C C C 0.084046 -0.120205 -0.128308 -0.110747 -0.121458 -0.118514 -0.134603 -0.113124 -0.117728 -0.134263 -0.124791 -0.114417 -0.124289 -0.159657 -0.162384 -0.126271 -0.123516 -0.120100 -0.119422 -0.123580 0.238855 0.247594 0.246316 0.254289 0.224559 0.210450 0.297771 0.196150 0.151789 0.402338 -0.156779 0.00000 -4.35898592e-01 -3.08888730e-01 2.11970638e-02 1.82520280e+02 1.97684938e+01 1.39731830e+02 -7.15023116e+00 -6.47358435e+00 1.22172659e+02 -12.1097 -4.5127 -3.4907 -0.0008 -0.0007 -0.0002 10.4967 18.3366 25.8794 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4431 18.2333 25.8723 37.3945 37.5815 57.0397 59.4123 62.7170 77.0683 80.4127 88.5350 109.6323 120.0733 123.1075 131.2509 143.7844 152.2021 166.3567 174.6193 196.6067 206.2518 217.9840 225.9613 238.3696 245.7330 248.7622 259.4505 261.0121 275.4060 279.6442 285.6150 292.4448 298.8220 302.8255 305.1376 313.5086 318.0669 326.4698 336.7366 351.8801 377.3008 399.7124 415.3175 426.8842 445.7086 457.1471 462.7267 509.4218 517.1500 534.8914 540.5776 556.3944 559.2036 578.4917 584.9867 588.5090 611.2419 652.2675 730.1204 755.6408 778.6955 820.0783 866.1443 880.6826 917.1821 961.9487 978.7242 996.9280 998.2421 1011.7207 1012.9216 1022.8242 1030.3475 1034.1360 1040.3546 1049.6242 1054.8913 1063.6831 1069.5102 1085.9367 1108.1673 1118.1903 1126.8143 1134.7592 1142.6595 1152.4697 1157.0667 1168.3793 1180.6764 1202.8925 1230.2982 1303.0620 1352.0163 1444.9686 1454.4772 3038.1115 3078.3213 3101.4982 3166.0357 24.4222 19.0536 14.9508 14.8985 17.1997 16.4648 4.3623 14.1827 4.6754 9.2588 6.5012 15.4702 17.6792 17.7792 17.3966 13.3571 19.7307 15.9342 17.4875 15.8864 16.3445 17.8517 12.2726 13.2454 17.4172 17.1450 16.8244 18.0523 16.5065 17.4882 14.9113 17.6778 17.2938 17.7224 14.0046 13.6395 15.0732 7.5797 18.6850 11.5359 10.4316 10.7963 11.9172 12.3214 15.6055 17.1035 17.6401 10.1851 16.2676 10.0883 16.9693 13.8789 15.2380 12.6623 15.7267 16.1349 17.4979 17.1583 5.3776 1.2115 13.5664 12.8098 12.3172 2.3201 10.5577 12.1217 12.4366 5.8188 3.8773 4.2409 8.8639 12.1457 11.0040 10.4314 11.8437 10.3307 11.4515 7.7061 7.7907 13.0567 12.7561 11.7467 11.7785 10.7444 10.9264 10.6416 12.2070 4.5596 1.5196 12.2371 1.2682 1.1489 1.4134 1.0760 1.1013 1.0607 1.0562 1.1030 1.1108 0.0016 0.0037 0.0059 0.0123 0.0143 0.0316 0.0091 0.0329 0.0164 0.0353 0.0300 0.1096 0.1502 0.1588 0.1766 0.1627 0.2693 0.2598 0.3142 0.3618 0.4097 0.4998 0.3692 0.4434 0.6197 0.6251 0.6673 0.7246 0.7377 0.8058 0.7167 0.8908 0.9098 0.9575 0.7683 0.7899 0.8984 0.4760 1.2483 0.8416 0.8749 1.0163 1.2111 1.3229 1.8265 2.1059 2.2254 1.5573 2.5633 1.7006 2.9217 2.5315 2.8075 2.4967 3.1709 3.2925 3.8518 4.3011 1.6890 0.4076 4.8468 5.0758 5.4443 1.0602 5.2328 6.6087 7.0189 3.4073 2.2764 2.5576 5.3583 7.4864 6.8828 6.5727 7.5527 6.7058 7.5081 5.1370 5.2505 9.0718 9.2295 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