Gaussian 09 GINC-KIMIK2021 CBGUSER 000152950 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:16,13,15,19,14,17,11,5,12,4,9,18,6,10,7,8,3,1,2/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:39O1OO1CCC3C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s7;s9;s6;s10s11;s4;s10;s9;s12;s2s14;s2s3;s18;s4;s5;s5;s11;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11552.inp" -scrdir="/scratch/" chk=000152950.chk nprocshared=4 mem=7GB #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 000152950 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 16 16 16 12 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 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 19 8 17 18 18 5 8 13 20 6 21 22 7 11 8 9 10 15 12 14 12 23 16 24 25 26 17 27 28 29 30 31 32 33 34 35 36 19 37 38 39 1.2181 1.4217 1.3675 1.2237 1.5463 1.5183 1.5194 1.0967 1.4958 1.0951 1.0952 1.389 1.3856 1.4544 1.3827 1.3948 1.4905 1.4051 1.497 1.3991 1.0857 1.4951 1.0953 1.0947 1.0956 1.5295 1.0971 1.097 1.0945 1.0946 1.0917 1.0948 1.0962 1.0932 1.0965 1.096 1.4986 1.0929 1.0929 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 17 5 5 5 8 8 13 4 4 4 6 6 21 5 5 7 6 6 8 1 1 4 7 7 10 9 9 12 6 6 12 10 10 11 4 4 4 24 24 25 10 10 10 17 17 27 9 9 9 29 29 30 12 12 12 32 32 33 2 2 2 14 14 35 2 2 3 18 18 18 37 37 38 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 18 8 13 20 13 20 20 6 21 22 21 22 22 7 11 11 8 9 9 4 7 7 10 15 15 12 14 14 12 23 23 11 16 16 24 25 26 25 26 26 17 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 3 19 19 37 38 39 38 39 39 115.7998 104.8863 112.6659 109.5925 111.2535 108.0468 110.1824 104.141 110.4596 112.1387 110.7074 110.3664 108.9761 112.9496 127.3282 119.7167 108.3243 123.0337 128.6419 125.9103 124.6541 109.4345 117.3221 121.7871 120.8906 120.5616 119.8528 119.5856 118.603 120.0879 121.3089 120.7627 120.6495 118.5877 110.7473 110.8213 111.3912 108.0896 107.3352 108.3161 112.7783 111.2308 111.8476 108.7515 110.4511 101.1538 110.9744 110.079 114.5782 108.9215 103.6583 108.338 110.6893 111.2962 111.6271 106.7937 109.9002 106.3359 109.6196 109.0456 109.1789 110.4138 110.6054 107.9378 126.0568 109.8866 124.0566 109.8105 109.8097 109.3739 110.6511 108.5764 108.5865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 18 18 18 17 17 8 8 8 13 13 13 20 20 20 5 5 13 13 20 20 5 5 5 8 8 8 20 20 20 4 4 21 21 22 22 5 5 11 11 5 5 7 7 6 6 9 9 6 6 8 8 7 7 15 15 7 7 7 10 10 10 9 9 14 14 9 9 9 12 12 12 6 6 23 23 10 10 10 11 11 11 10 10 10 27 27 27 28 28 28 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 18 18 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 15 12 12 12 12 14 14 14 14 14 14 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 14 35 36 3 19 6 21 22 6 21 22 6 21 22 1 7 1 7 1 7 24 25 26 24 25 26 24 25 26 7 11 7 11 7 11 8 9 8 9 12 23 12 23 1 4 1 4 10 15 10 15 12 14 12 14 29 30 31 29 30 31 11 16 11 16 17 27 28 17 27 28 10 16 10 16 32 33 34 32 33 34 2 35 36 2 35 36 2 35 36 37 38 39 37 38 39 179.9969 -59.0191 58.6937 0.0019 179.9757 -4.9561 -123.8501 114.3822 -126.1199 114.986 -6.7817 110.8208 -8.0732 -129.8409 -175.5457 4.8136 -53.4571 126.9022 67.612 -112.0287 -179.9196 -59.9664 60.7014 62.6191 -177.4277 -56.7599 -57.1903 62.7629 -176.5693 3.7137 -177.1487 122.4385 -58.4239 -116.8216 62.316 -0.7575 179.1984 -179.9679 -0.012 -179.2056 0.6312 -0.12 179.7168 177.6881 -2.6657 -2.2646 177.3816 0.1214 179.9492 -179.9321 -0.1044 -0.0983 179.8189 -179.9277 -0.0105 -39.9538 80.7022 -156.917 139.8679 -99.4761 22.9047 -0.0308 -179.9056 -179.9481 0.177 -89.9203 147.588 35.2947 89.9976 -32.494 -144.7873 0.1411 -179.9815 -179.6936 0.1838 66.732 -174.668 -56.0288 -113.1455 5.4545 124.0937 178.4466 58.2934 -61.1137 -57.6823 -177.8355 62.7574 52.4767 -67.6765 172.9164 60.8947 -60.9891 179.9469 -119.1309 118.9854 -0.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10353 LenP2D= 33188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.39D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00069 0.00143 0.00255 0.00298 0.00794 0.00827 0.01223 0.01269 0.01505 0.01576 0.01727 0.01758 0.01963 0.02073 0.02195 0.02209 0.02240 0.02657 0.03780 0.04176 0.04354 0.04451 0.04527 0.05266 0.05465 0.05501 0.05612 0.05740 0.05747 0.06395 0.06964 0.07110 0.07230 0.07320 0.07356 0.07742 0.08336 0.08994 0.09129 0.11318 0.12778 0.13526 0.14370 0.15658 0.15801 0.15919 0.15968 0.15999 0.16004 0.16018 0.16062 0.16080 0.16138 0.16279 0.16438 0.16580 0.20429 0.21062 0.22031 0.22559 0.23561 0.24644 0.24893 0.25009 0.25073 0.25138 0.25487 0.25606 0.26746 0.28920 0.29328 0.29544 0.30206 0.31133 0.32315 0.32587 0.33098 0.33409 0.33482 0.33917 0.34034 0.34076 0.34103 0.34133 0.34171 0.34179 0.34200 0.34238 0.34248 0.34267 0.34291 0.34331 0.34370 0.34429 0.34471 0.34481 0.34537 0.35178 0.35356 0.37181 0.38715 0.42749 0.43648 0.46434 0.47901 0.50350 0.50455 0.57522 0.91337 0.94159 RFO step: Lambda=-1.36656677D-08. 1 2 3 0.00222849 0.00000914 0.00000000 0.00000885 0.00000017 0.00000017 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 R35 R36 R37 R38 R39 R40 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 A67 A68 A69 A70 A71 A72 A73 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 D91 D92 D93 D94 D95 D96 2.38981 2.82111 2.64857 2.36520 2.93883 2.93062 2.91525 2.09810 2.87729 2.08885 2.09358 2.68354 2.65281 2.81656 2.69395 2.69632 2.87295 2.71158 2.88351 2.67954 2.07190 2.87282 2.08611 2.08803 2.08943 2.90700 2.08604 2.08477 2.07870 2.09329 2.08857 2.09204 2.08378 2.08900 2.08824 2.08741 2.86003 2.08016 2.08919 2.07977 2.02527 1.83693 2.01957 1.90814 1.95736 1.84354 1.89004 1.82958 1.96661 1.92739 1.95392 1.92660 1.86107 1.95275 2.23525 2.09500 1.89886 2.12158 2.26272 2.15548 2.23907 1.88859 2.05832 2.10502 2.11982 2.10245 2.09216 2.08845 2.09328 2.10430 2.08560 2.09567 2.11437 2.07303 1.92009 1.93907 1.93459 1.89698 1.88345 1.88821 1.94093 1.93870 1.93556 1.88827 1.89305 1.86474 1.93169 1.93322 1.95215 1.87777 1.90086 1.86538 1.94558 1.93485 1.95967 1.87672 1.86437 1.87862 1.85904 1.89553 1.90034 1.95960 1.96430 1.88337 2.14443 1.93150 2.20706 1.93880 1.90744 1.91355 1.88468 1.93109 1.88722 3.01404 -1.15499 0.89161 -0.02037 3.10112 -0.17386 -2.30292 1.90118 -2.34506 1.80906 -0.27003 1.79920 -0.32987 -2.40895 -2.98847 0.16296 -0.77857 2.37286 1.27668 -1.85508 3.02824 -1.15351 0.94655 0.92090 3.02233 -1.16080 -1.10646 0.99497 3.09503 0.13233 -3.03017 2.26966 -0.89284 -1.94324 1.17745 -0.03089 3.11700 3.12971 -0.00559 -3.12055 0.01799 -0.00136 3.13718 3.06637 -0.08568 -0.08219 3.04895 0.01220 -3.12197 -3.12165 0.02737 -0.01212 3.11204 3.12199 -0.03704 -0.12204 1.95917 -2.24505 3.02724 -1.17474 0.90423 0.00562 -3.11955 -3.11858 0.03944 -1.58028 2.59875 0.52780 1.54402 -0.56013 -2.63109 0.00131 3.12687 -3.13726 -0.01170 1.11704 -3.07610 -0.97416 -2.00834 0.08170 2.18365 -3.13105 1.07944 -1.04982 -0.99743 -3.07012 1.08381 1.01923 -1.05346 3.10046 0.53507 -1.54268 2.67484 -2.62750 1.57793 -0.48773 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00007 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 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-0.00012 -0.00011 -0.00001 -0.00004 -0.00003 0.00000 -0.00004 0.00001 -0.00003 -0.00009 -0.00008 -0.00008 -0.00005 -0.00004 -0.00004 -0.00011 -0.00012 -0.00011 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00008 0.00563 0.00564 0.00509 0.00603 0.00604 0.00549 0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00004 0.00006 -0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00005 0.00000 0.00004 0.00007 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00007 0.00006 0.00000 -0.00005 0.00005 -0.00022 0.00009 0.00012 0.00099 0.00099 0.00100 0.00006 0.00002 -0.00024 -0.00029 -0.00029 -0.00030 -0.00035 -0.00035 -0.00028 -0.00033 -0.00033 0.00016 0.00019 0.00017 0.00021 0.00021 0.00025 0.00025 0.00025 0.00025 0.00022 0.00022 0.00022 0.00020 0.00020 0.00020 0.00021 0.00023 0.00025 0.00027 0.00028 0.00030 -0.00009 -0.00002 -0.00011 -0.00004 -0.00003 -0.00002 0.00000 0.00000 -0.00003 -0.00007 -0.00011 -0.00015 0.00005 0.00008 0.00014 0.00017 -0.00002 -0.00007 -0.00005 -0.00010 -0.00025 -0.00025 -0.00023 -0.00022 -0.00022 -0.00020 -0.00002 -0.00004 0.00003 0.00001 0.00026 0.00021 0.00021 0.00021 0.00017 0.00016 0.00003 0.00005 0.00003 0.00005 -0.00031 -0.00030 -0.00033 -0.00033 -0.00032 -0.00035 -0.00042 -0.00043 -0.00045 -0.00041 -0.00042 -0.00045 -0.00041 -0.00042 -0.00044 0.00193 0.00223 0.00208 0.00189 0.00219 0.00204 0.00001 0.00004 0.00002 -0.00002 0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00004 -0.00004 -0.00005 -0.00001 -0.00003 -0.00005 0.00009 -0.00003 0.00002 -0.00002 0.00003 -0.00007 0.00007 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00007 -0.00005 0.00001 0.00000 -0.00005 0.00000 -0.00004 0.00001 0.00001 0.00007 -0.00004 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00010 0.00010 -0.00021 0.00019 0.00003 -0.00025 -0.00021 0.00047 0.00124 0.00125 0.00126 0.00029 0.00063 -0.00028 -0.00036 -0.00036 -0.00037 -0.00046 -0.00045 -0.00034 -0.00042 -0.00042 0.00018 0.00020 0.00020 0.00021 0.00026 0.00027 0.00061 0.00063 0.00062 0.00057 0.00060 0.00058 0.00054 0.00056 0.00054 0.00027 0.00029 0.00034 0.00035 0.00038 0.00040 -0.00015 -0.00004 -0.00017 -0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00014 -0.00016 0.00006 0.00012 0.00019 0.00025 -0.00001 0.00002 -0.00007 -0.00003 -0.00032 -0.00034 -0.00035 -0.00026 -0.00028 -0.00029 -0.00003 -0.00001 -0.00007 -0.00004 0.00017 0.00009 0.00010 0.00021 0.00013 0.00014 0.00003 0.00001 0.00004 0.00002 -0.00040 -0.00038 -0.00042 -0.00038 -0.00036 -0.00040 -0.00052 -0.00054 -0.00056 -0.00048 -0.00050 -0.00052 -0.00048 -0.00050 -0.00052 0.00756 0.00787 0.00717 0.00791 0.00823 0.00752 2.38982 2.82115 2.64859 2.36518 2.93885 2.93059 2.91521 2.09811 2.87729 2.08884 2.09359 2.68354 2.65282 2.81656 2.69396 2.69630 2.87294 2.71159 2.88352 2.67954 2.07190 2.87282 2.08611 2.08803 2.08943 2.90699 2.08604 2.08478 2.07871 2.09330 2.08856 2.09204 2.08378 2.08900 2.08824 2.08741 2.86002 2.08025 2.08915 2.07973 2.02522 1.83692 2.01954 1.90809 1.95746 1.84351 1.89007 1.82956 1.96664 1.92732 1.95399 1.92656 1.86109 1.95273 2.23526 2.09501 1.89887 2.12156 2.26273 2.15551 2.23905 1.88858 2.05833 2.10503 2.11980 2.10246 2.09211 2.08848 2.09328 2.10428 2.08561 2.09566 2.11438 2.07304 1.92017 1.93903 1.93460 1.89699 1.88341 1.88822 1.94090 1.93871 1.93557 1.88834 1.89301 1.86473 1.93170 1.93321 1.95217 1.87776 1.90087 1.86537 1.94561 1.93485 1.95963 1.87672 1.86439 1.87861 1.85905 1.89554 1.90030 1.95960 1.96430 1.88338 2.14443 1.93140 2.20717 1.93858 1.90763 1.91358 1.88443 1.93088 1.88769 3.01527 -1.15374 0.89287 -0.02009 3.10175 -0.17413 -2.30329 1.90081 -2.34543 1.80860 -0.27048 1.79886 -0.33029 -2.40938 -2.98829 0.16316 -0.77837 2.37308 1.27693 -1.85480 3.02885 -1.15287 0.94717 0.92147 3.02293 -1.16022 -1.10592 0.99554 3.09557 0.13260 -3.02988 2.26999 -0.89249 -1.94286 1.17784 -0.03104 3.11696 3.12954 -0.00564 -3.12055 0.01798 -0.00134 3.13718 3.06635 -0.08571 -0.08233 3.04879 0.01226 -3.12185 -3.12145 0.02762 -0.01213 3.11206 3.12192 -0.03707 -0.12236 1.95883 -2.24540 3.02698 -1.17502 0.90394 0.00559 -3.11956 -3.11864 0.03939 -1.58011 2.59885 0.52790 1.54422 -0.56000 -2.63095 0.00134 3.12687 -3.13722 -0.01168 1.11665 -3.07648 -0.97458 -2.00871 0.08135 2.18325 -3.13157 1.07890 -1.05038 -0.99791 -3.07062 1.08328 1.01875 -1.05397 3.09994 0.54263 -1.53480 2.68202 -2.61959 1.58616 -0.48021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.016659 0.002228 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.024479e-08 Optimization completed on the basis of negligible forces. -- 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 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 19 8 17 18 18 5 8 13 20 6 21 22 7 11 8 9 10 15 12 14 12 23 16 24 25 26 17 27 28 29 30 31 32 33 34 35 36 19 37 38 39 1.2646 1.4929 1.4016 1.2516 1.5552 1.5508 1.5427 1.1103 1.5226 1.1054 1.1079 1.4201 1.4038 1.4905 1.4256 1.4268 1.5203 1.4349 1.5259 1.418 1.0964 1.5202 1.1039 1.1049 1.1057 1.5383 1.1039 1.1032 1.1 1.1077 1.1052 1.1071 1.1027 1.1055 1.105 1.1046 1.5135 1.1008 1.1056 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 17 5 5 5 8 8 13 4 4 4 6 6 21 5 5 7 6 6 8 1 1 4 7 7 10 9 9 12 6 6 12 10 10 11 4 4 4 24 24 25 10 10 10 17 17 27 9 9 9 29 29 30 12 12 12 32 32 33 2 2 2 14 14 35 2 2 3 18 18 18 37 37 38 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 18 8 13 20 13 20 20 6 21 22 21 22 22 7 11 11 8 9 9 4 7 7 10 15 15 12 14 14 12 23 23 11 16 16 24 25 26 25 26 26 17 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 3 19 19 37 38 39 38 39 39 116.0396 105.2484 115.7127 109.3285 112.1486 105.6271 108.2915 104.827 112.6786 110.4313 111.9515 110.3858 106.6313 111.8845 128.0701 120.0348 108.7969 121.5574 129.6445 123.5 128.289 108.2082 117.9332 120.6086 121.4568 120.4614 119.8717 119.6594 119.9364 120.5675 119.4959 120.073 121.1446 118.7759 110.0133 111.1006 110.8439 108.6891 107.914 108.1867 111.2074 111.0794 110.8997 108.1899 108.4638 106.8418 110.6779 110.7656 111.8498 107.5883 108.9111 106.8782 111.4732 110.8586 112.2807 107.528 106.8208 107.6371 106.5149 108.606 108.8813 112.2769 112.5463 107.9089 122.8667 110.6665 126.4555 111.0849 109.2881 109.6382 107.9841 110.6434 108.1297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 18 18 18 17 17 8 8 8 13 13 13 20 20 20 5 5 13 13 20 20 5 5 5 8 8 8 20 20 20 4 4 21 21 22 22 5 5 11 11 5 5 7 7 6 6 9 9 6 6 8 8 7 7 15 15 7 7 7 10 10 10 9 9 14 14 9 9 9 12 12 12 6 6 23 23 10 10 10 11 11 11 10 10 10 27 27 27 28 28 28 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 17 17 17 18 18 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 15 12 12 12 12 14 14 14 14 14 14 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 14 35 36 3 19 6 21 22 6 21 22 6 21 22 1 7 1 7 1 7 24 25 26 24 25 26 24 25 26 7 11 7 11 7 11 8 9 8 9 12 23 12 23 1 4 1 4 10 15 10 15 12 14 12 14 29 30 31 29 30 31 11 16 11 16 17 27 28 17 27 28 10 16 10 16 32 33 34 32 33 34 2 35 36 2 35 36 2 35 36 37 38 39 37 38 172.6915 -66.1762 51.0854 -1.1674 177.6813 -9.9613 -131.9477 108.9294 -134.3623 103.6513 -15.4716 103.0864 -18.9 -138.0229 -171.2267 9.337 -44.6086 135.9551 73.1482 -106.288 173.5055 -66.091 54.2332 52.7634 173.1669 -66.5088 -63.3957 57.0078 177.3321 7.5817 -173.6159 130.0417 -51.156 -111.3396 67.4628 -1.7699 178.5909 179.3192 -0.32 -178.7941 1.0309 -0.0779 179.7471 175.69 -4.909 -4.7093 174.6917 0.6993 -178.8756 -178.8571 1.568 -0.6943 178.3068 178.8768 -2.1222 -6.9923 112.2519 -128.6317 173.448 -67.3078 51.8086 0.3219 -178.7372 -178.6812 2.2596 -90.5435 148.8976 30.2406 88.4655 -32.0933 -150.7503 0.0749 179.1563 -179.7519 -0.6706 64.0019 -176.2476 -55.8152 -115.0691 4.6813 125.1138 -179.396 61.8473 -60.1501 -57.1483 -175.905 62.0976 58.3976 -60.3591 177.6435 30.6575 -88.389 153.2573 -150.5447 90.4088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:16,13,15,19,14,17,11,5,12,4,9,18,6,10,7,8,3,1,2/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:39O1OO1CCC3C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s7;s9;s6;s10s11;s4;s10;s9;s12;s2s14;s2s3;s18;s4;s5;s5;s11;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.233055 0.000000 8.117390 2.310228 0.000000 2.440995 8.215256 8.999552 0.000000 3.614328 7.887526 8.717967 1.546334 0.000000 3.472488 6.428010 7.389303 2.399761 1.495831 0.000000 2.369290 5.846192 6.877736 2.426907 2.405631 1.388986 0.000000 1.218084 7.029315 7.927362 1.518314 2.429556 2.305351 1.454356 0.000000 3.011713 4.561667 5.792418 3.778240 3.723613 2.436209 1.382715 2.557058 0.000000 4.382633 3.752862 5.155868 4.750549 4.266068 2.781109 2.372309 3.772622 1.394812 0.000000 4.718712 5.898896 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0.51582 0.24104 0.51481 0.25098 0.51761 0.23921 0.51880 0.24661 0.50805 0.24700 0.50789 0.24564 0.50832 0.24688 -0.1018 3.6075 1.4989 3.9078 -104.9764 -114.2352 -117.4661 8.7364 -13.6415 -1.6419 7.2495 -2.0093 -5.2402 8.7364 -13.6415 -1.6419 -16.7597 32.7479 5.6072 -31.0654 23.8539 32.4993 36.9659 -0.7136 -3.1617 8.1891 -6992.2058 -1445.1987 -445.8401 120.2016 -253.8823 95.0814 8.5425 -37.6355 2.7220 -1552.3162 -1479.4768 -306.5025 -28.1611 -10.8177 -27.2824 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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:16,13,15,19,14,17,11,5,12,4,9,18,6,10,7,8,3,1,2/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:39O1OO1CCC3C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s7;s9;s6;s10s11;s4;s10;s9;s12;s2s14;s2s3;s18;s4;s5;s5;s11;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.514299 0.000000 8.507538 2.331284 0.000000 2.483797 8.358125 9.159087 0.000000 3.681696 8.015744 8.832773 1.555163 0.000000 3.593816 6.528293 7.469863 2.438998 1.522594 0.000000 2.481251 5.971051 7.038121 2.463939 2.438596 1.420070 0.000000 1.264631 7.196288 8.159010 1.550815 2.468232 2.366862 1.490458 0.000000 3.186500 4.652519 5.940476 3.862181 3.791622 2.483515 1.425579 2.639135 0.000000 4.585361 3.803643 5.202712 4.849737 4.348820 2.837654 2.444136 3.882101 1.426831 0.000000 4.866977 5.963922 6.911084 3.814012 2.631531 1.403807 2.445991 3.697630 2.868800 2.471571 0.000000 5.272981 4.633726 5.776160 4.831623 3.898216 2.442942 2.822201 4.293812 2.484082 1.434905 1.417953 0.000000 3.003252 9.658219 10.601199 1.542684 2.623008 3.713864 3.701998 2.566872 5.036224 6.087902 5.043108 6.090719 0.000000 5.676306 2.429138 4.245953 6.300669 5.873828 4.363207 3.849348 5.189520 2.555959 1.525889 3.863965 2.560120 7.509812 0.000000 3.082440 4.606292 5.978534 4.649081 4.986386 3.873356 2.559423 3.154894 1.520301 2.571224 4.388864 3.886863 5.632611 2.980704 0.000000 6.789111 4.555380 5.626959 6.256397 5.160303 3.823799 4.342147 5.809676 3.882698 2.574197 2.529241 1.520233 7.491163 2.976798 5.144899 0.000000 6.296735 1.492866 2.751591 6.940718 6.574766 5.107843 4.602594 5.859756 3.379673 2.528442 4.602758 3.363537 8.290352 1.538320 3.624490 3.583481 0.000000 8.489831 1.401564 1.251611 9.303614 8.975756 7.530940 7.016313 8.190546 5.770036 4.966891 6.946337 5.674688 10.673469 3.731572 5.692428 5.480012 2.455623 0.000000 9.698091 2.398378 2.471483 10.665723 10.357993 8.886194 8.320043 9.481834 7.001216 6.199004 8.278421 6.945575 11.985285 4.809735 6.765098 6.634038 3.783350 1.513461 0.000000 2.844877 8.622889 9.153681 1.110266 2.189567 3.051077 3.059257 2.136668 4.370408 5.352932 4.343161 5.343301 2.165107 6.762447 5.074920 6.739031 7.178528 9.436348 10.845801 0.000000 4.504681 8.431761 8.997729 2.228443 1.105371 2.190535 3.256169 3.320749 4.533920 4.933975 2.949438 4.292933 3.266074 6.437616 5.779706 5.392868 6.958467 9.274086 10.709114 2.373394 0.000000 4.263949 8.641930 9.632385 2.202000 1.107874 2.172756 3.123109 3.137792 4.403545 4.869916 3.019249 4.310478 2.654568 6.375077 5.596645 5.450975 7.252583 9.684803 11.017052 3.020913 1.774888 0.000000 5.767758 6.720771 7.538950 4.338868 2.911477 2.176751 3.444449 4.542661 3.965155 3.462361 1.096403 2.177978 5.467272 4.736679 5.485207 2.716088 5.405875 7.632198 8.957916 4.818130 2.929302 3.095038 0.000000 2.706647 9.940949 10.866620 2.182703 3.558430 4.467632 4.139873 2.758955 5.351558 6.559068 5.850549 6.768773 1.103924 7.892375 5.661870 8.229416 8.618323 10.932591 12.210989 2.521102 4.190687 3.717877 6.388190 0.000000 4.031195 10.515629 11.346798 2.197289 2.948623 4.306076 4.559291 3.527398 5.950263 6.903888 5.546209 6.733440 1.104939 8.373454 6.651262 8.057778 9.107420 11.490389 12.843427 2.495928 3.271009 2.854004 5.782187 1.794784 0.000000 3.321226 9.670650 10.829320 2.194598 2.855689 3.779007 3.793799 2.881322 5.034735 6.013326 5.002781 5.999406 1.105678 7.402867 5.646948 7.349242 8.361236 10.783549 12.034158 3.094264 3.685435 2.516855 5.414432 1.786631 1.790541 0.000000 6.572857 2.615998 4.550980 6.998077 6.382095 4.868586 4.591335 5.998298 3.421961 2.181406 4.109323 2.715159 8.164211 1.103885 3.972890 2.592238 2.155270 3.906889 4.808974 7.532198 6.919357 6.752968 4.810275 8.636827 8.987766 7.959331 0.000000 5.531378 2.630515 4.680479 6.551545 6.334086 4.881550 4.103262 5.270284 2.703169 2.178635 4.616567 3.431283 7.634966 1.103213 2.580866 3.978940 2.158347 3.991313 4.857129 7.063491 7.022917 6.797608 5.563886 7.895705 8.583923 7.471799 1.772377 0.000000 2.222961 5.607266 6.794470 4.216022 4.888513 4.063467 2.645558 2.671599 2.168495 3.474125 4.878042 4.651389 5.056092 4.062013 1.100003 6.022010 4.604731 6.605177 7.684999 4.569423 5.702484 5.526142 5.954946 4.905717 6.097538 5.166359 5.056049 3.671205 0.000000 3.674999 4.710591 6.413777 5.316765 5.602802 4.477146 3.241060 3.830455 2.175435 2.940167 4.888167 4.270987 6.117652 3.060664 1.107721 5.399472 3.981820 5.918177 6.808740 5.890255 6.491939 6.042562 5.961849 6.138180 7.176435 5.946069 3.881258 2.343363 1.781419 0.000000 3.883774 3.892352 5.087976 5.441849 5.749555 4.569473 3.345382 3.990805 2.187131 2.855175 4.921411 4.230746 6.535111 2.836741 1.105223 5.323565 3.032421 4.835847 5.900389 5.704891 6.419528 6.461048 5.999491 6.531168 7.518068 6.648261 3.909435 2.427614 1.794317 1.777491 0.000000 7.225387 4.602100 6.015425 6.860908 5.796928 4.454932 4.855710 6.319522 4.259889 2.928581 3.239308 2.183774 7.975229 3.017133 5.383825 1.107062 3.894840 5.645497 6.611823 7.464210 6.161481 5.939119 3.441055 8.700960 8.595220 7.693029 2.297432 3.858157 6.326694 5.412197 5.610595 0.000000 7.315290 5.568803 6.416118 6.410095 5.127405 4.007602 4.834185 6.225226 4.656436 3.484882 2.605759 2.172740 7.608308 4.065283 6.030142 1.102688 4.583594 6.386482 7.550786 6.864521 5.188038 5.325645 2.323811 8.447061 8.038119 7.476879 3.681014 5.064342 6.822590 6.337572 6.269761 1.782363 0.000000 7.260082 3.879754 4.679311 6.886326 5.886086 4.515797 4.883175 6.351307 4.247720 2.886743 3.305773 2.192594 8.220163 2.885466 5.355327 1.105451 3.021624 4.614283 5.788894 7.241615 6.034643 6.316032 3.536041 8.895796 8.801050 8.174905 2.514036 3.965706 6.281220 5.678261 5.304266 1.776484 1.782303 0.000000 5.759391 2.121904 2.809303 6.614921 6.471227 5.100114 4.397233 5.464777 3.221853 2.827144 4.869386 3.833981 7.974619 2.208253 3.192925 4.368150 1.105049 2.769898 4.126438 6.734326 6.849268 7.259016 5.756239 8.188175 8.808822 8.156774 3.095667 2.530362 4.025229 3.753967 2.386487 4.802519 5.314071 3.875911 0.000000 6.757542 2.125112 2.596346 7.039516 6.496484 5.066821 4.841296 6.156877 3.836186 2.817652 4.367441 3.187533 8.466843 2.211262 4.396216 3.135542 1.104611 2.665307 4.091776 7.204903 6.717793 7.196669 5.005154 8.891563 9.184583 8.591428 2.541455 3.100156 5.318142 4.870551 3.888616 3.655532 3.992927 2.344895 1.786620 0.000000 9.884039 2.497420 3.302762 10.831909 10.453408 8.947122 8.416512 9.638186 7.063592 6.167635 8.267772 6.878978 12.096491 4.690203 6.868658 6.456469 3.972923 2.168166 1.100776 11.118451 10.866540 11.017782 8.924329 12.362687 12.973297 12.045244 4.480034 4.677365 7.854090 6.757071 6.121235 6.254152 7.388477 5.693529 4.523676 4.342626 0.000000 9.681708 2.892090 2.999005 10.881534 10.726171 9.280852 8.563158 9.609095 7.215234 6.601976 8.818517 7.516394 12.155222 5.220783 6.746948 7.386072 4.229548 2.148998 1.105552 11.040151 11.131238 11.413817 9.583840 12.283143 13.056636 12.222740 5.376384 5.064575 7.584583 6.754292 5.812302 7.367991 8.354390 6.605035 4.340955 4.725010 1.784779 0.000000 10.595082 3.297998 2.673125 11.451962 11.088606 9.633189 9.153327 10.332786 7.885269 7.027865 8.956220 7.646697 12.819539 5.698769 7.731832 7.207698 4.565874 2.149744 1.100565 11.574710 11.356669 11.772502 9.558058 13.071674 13.637255 12.908583 5.642320 5.860977 8.637402 7.841469 6.847345 7.236106 8.036183 6.269618 4.903241 4.658639 1.810294 1.786256 0.000000 0.8134311 0.1579966 0.1418391 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= 219 219 220 220 220 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10280 LenP2D= 32784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.77D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 220 220 220 220 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -845.842621256488 -845.863069956645 -0.020448700156 -846.130590400869 -0.267520444224 -845.907688330723 0.222902070146 -846.253935319897 -0.346246989175 -846.280737590201 -0.026802270303 -846.282350221597 -0.001612631397 -846.282530576262 -0.000180354665 -846.282544194724 -0.000013618462 -846.282545398669 -0.000001203945 -846.282702717202 -0.000157318533 -846.282703158643 -0.000000441441 -846.282703067302 0.000000091341 -846.282703249804 -0.000000182502 -846.282703259603 -0.000000009799 -846.282703260171 -0.000000000568 -846.282703260240 -0.000000000069 -846.282703260243 -0.000000000003 -846.282703260 18 8.436173327858e+02 -4.787018743850e+03 1.690296813599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.00334864e-02 1.41931569e+00 5.89695967e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 6 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 1 1 1 1 1 1 1 1 1 1 0.008048691 -0.071487063 0.012350629 -0.010315439 0.000236592 0.022510780 0.016049761 0.000260189 -0.040695338 0.005255420 0.011494867 0.000261844 0.001046601 -0.005033922 -0.006571488 0.000544299 0.015804717 -0.001727279 0.016658502 0.000527814 -0.004507911 -0.003718938 0.035680849 -0.010133775 -0.017277581 -0.009677208 0.003950519 -0.011750601 0.000311802 0.003813203 0.003402507 0.005312336 -0.001995973 -0.000339454 0.014511806 -0.003726373 0.008533829 -0.006778515 0.000531933 -0.014635278 0.003282694 0.015099714 -0.003438362 -0.014275948 -0.006467420 0.000712289 0.009624509 -0.002150865 0.031630574 0.003642479 -0.007333355 -0.030608401 -0.004812131 0.023439199 -0.006956990 -0.001771885 -0.003330806 0.002267911 -0.003902908 -0.005657322 0.002835624 0.006542107 -0.004395005 0.005832886 0.003814852 0.001970427 -0.000315076 0.007342131 -0.001257651 0.001596092 -0.005991358 0.000488732 0.005572023 0.003436260 -0.001796055 -0.001209850 0.002820901 0.005861332 -0.002321462 0.008505825 -0.002109547 0.000625891 -0.008825860 -0.001858951 0.009278090 -0.004007148 0.001653296 0.003092988 -0.006129834 0.004990758 -0.007764095 0.004914551 0.003774943 -0.006286396 0.001617206 0.005843415 0.003060614 0.003680096 -0.001407040 -0.008720997 -0.000581980 0.000070502 0.003061982 -0.004049749 -0.005479396 0.001542549 0.004079056 -0.006193244 -0.001812798 0.002944608 0.007533614 -0.000676965 -0.002208440 0.007915914 -0.002500441 -0.000854299 -0.003265961 0.071487063 0.011570822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -846.305898066514 -846.305997860404 -0.000099793891 -846.306230516651 -0.000232656247 -846.306221213370 0.000009303281 -846.306231399210 -0.000010185840 -846.306231760893 -0.000000361684 -846.306231797722 -0.000000036828 -846.306231800596 -0.000000002875 -846.306231800835 -0.000000000239 -846.306231800848 -0.000000000013 -846.306231800844 0.000000000004 -846.306231801 11 8.421073840210e+02 -4.729395113359e+03 1.662451797317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806876 -18.761555 -18.747202 -10.032012 -9.979550 -9.959824 -9.930920 -9.928877 -9.923510 -9.921529 -9.912536 -9.911575 -9.910517 -9.910344 -9.909206 -9.908844 -9.903824 -9.886703 -9.885338 -1.007650 -0.940288 -0.930723 -0.805093 -0.762677 -0.724209 -0.716411 -0.693408 -0.671151 -0.644371 -0.632797 -0.621681 -0.576821 -0.573858 -0.526536 -0.515961 -0.511033 -0.481719 -0.456536 -0.438706 -0.434440 -0.424782 -0.412127 -0.408952 -0.403488 -0.398368 -0.387373 -0.376295 -0.375449 -0.371974 -0.365284 -0.363766 -0.357508 -0.352243 -0.351565 -0.343780 -0.342355 -0.327711 -0.322178 -0.315834 -0.314661 -0.309901 -0.305371 -0.300103 -0.292689 -0.284308 -0.259059 -0.228407 -0.225550 -0.218764 -0.193114 -0.086990 -0.047106 -0.046118 -0.001852 0.049533 0.066474 0.079956 0.085016 0.091324 0.096396 0.103369 0.104886 0.111071 0.114469 0.126312 0.132406 0.136019 0.140048 0.141946 0.147614 0.151536 0.152780 0.158002 0.163075 0.165884 0.168353 0.171803 0.178573 0.183165 0.185450 0.194857 0.198060 0.203817 0.206071 0.215344 0.229892 0.238005 0.242866 0.245883 0.249085 0.254886 0.257351 0.262470 0.264419 0.276657 0.280630 0.287039 0.293022 0.298753 0.300978 0.308143 0.315759 0.318459 0.331080 0.337199 0.353051 0.360409 0.362944 0.371913 0.380491 0.383275 0.385907 0.394982 0.396937 0.409892 0.414699 0.423498 0.426111 0.435959 0.440006 0.455185 0.460577 0.470520 0.477834 0.491755 0.496946 0.507609 0.516115 0.523697 0.538696 0.551648 0.561580 0.570530 0.571979 0.589131 0.607203 0.614426 0.633608 0.647555 0.658470 0.695485 0.704138 0.719997 0.772172 0.791195 0.805703 0.816719 0.828028 0.844173 0.855896 0.857576 0.862185 0.874954 0.901593 0.915315 0.928360 0.940145 0.950622 0.963606 0.999882 1.002566 1.010986 1.044167 1.063891 1.070194 1.075368 1.087389 1.097397 1.103267 1.108886 1.110839 1.118257 1.124425 1.154070 1.160052 1.171545 1.183711 1.192698 1.209900 1.250093 1.258854 1.279339 1.286468 1.334610 1.338951 1.390231 1.449046 1.508551 1.625536 1.695812 1.712828 22.314291 22.362109 22.527158 22.541229 22.574021 22.594340 22.602821 22.617932 22.626590 22.649590 22.654721 22.666667 22.695229 22.727446 22.741157 22.837228 41.497629 41.515635 41.566044 29.115934 29.117322 29.116935 15.958365 15.954884 15.958896 15.955374 15.954852 15.952927 15.954566 15.957232 15.951277 15.955001 15.955557 15.953201 15.956231 15.955429 15.957170 15.954948 2.487201 2.631451 2.815579 1.483758 1.444448 1.516224 1.491756 1.513876 1.517667 1.459228 1.431085 1.568238 1.558280 1.569610 1.443712 1.526174 1.610786 1.386015 1.190421 1.551278 1.242247 1.149677 1.651910 1.528468 1.409076 1.111712 1.132262 1.274852 1.189010 1.134894 1.377374 1.157674 1.218851 1.372713 1.453152 1.402497 1.419111 1.493121 1.447415 1.385995 1.252604 1.433394 2.047208 1.404809 1.497404 1.414232 2.261199 2.420202 1.343966 1.299694 2.294081 1.754623 2.206444 1.512578 1.757110 1.973718 1.157261 1.395600 1.200102 1.104499 1.103359 1.358739 1.165790 1.211061 1.125495 1.483084 1.059412 1.225933 1.144519 1.152519 1.254026 1.171693 1.351003 1.224000 1.243800 1.278886 1.229098 1.130801 1.185041 1.333360 1.241141 1.424854 1.652640 1.706447 1.148628 1.301972 1.177628 1.107188 1.453199 1.863705 1.355330 1.204078 1.232215 1.330075 1.679286 1.460036 1.585843 1.520648 1.476730 1.579414 1.487369 1.946199 1.723404 2.084033 2.154741 1.787331 1.707728 1.768894 2.116001 1.737061 2.022400 2.064377 1.773066 2.124638 2.197454 1.994407 1.815311 1.997341 2.324779 2.420603 2.327495 2.034990 1.619649 2.260274 2.521020 2.087502 2.598237 2.331095 2.083988 2.108309 2.147827 1.965207 1.661889 2.008842 1.919967 2.475533 2.667466 1.916510 2.528564 2.806439 2.453017 2.410765 2.674797 2.341099 2.370796 2.573551 2.452902 2.470495 2.597931 2.614022 2.715225 2.897168 2.612532 2.903939 2.958974 2.756010 2.862973 2.878116 2.890351 2.944214 2.988801 2.858201 2.852082 2.981764 2.650054 2.757069 2.743589 2.618817 2.676360 2.658097 2.713534 2.587478 2.781548 2.749273 2.654870 2.908806 2.777445 2.920881 2.713094 2.921622 2.872141 2.911595 2.905950 2.749048 2.701425 2.786123 2.952817 2.919028 2.954610 5.093026 5.114718 5.181853 57.414302 57.405620 57.410214 57.410045 57.411603 57.409749 57.389538 57.408173 57.393932 57.393428 57.395917 57.389691 57.379146 57.398955 57.397159 57.390845 105.849553 105.845424 105.842980 8.421073840210D+02 PT9892S 2017-08-30T15:51:46.000+02:00 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 36 37 38 39 O O O C 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 H H H H H H H H H H -0.185991 -0.213967 -0.225365 -0.175051 -0.588281 0.372475 -0.101836 0.002503 0.195303 0.223422 -0.692934 0.369147 -0.735575 -0.639215 -0.832407 -0.863307 -0.293743 0.268473 -0.762508 0.260981 0.237553 0.243929 0.256972 0.247126 0.223009 0.219372 0.243429 0.256233 0.275246 0.252157 0.231755 0.239760 0.243139 0.234213 0.243175 0.234593 0.244949 0.246467 0.244799 0.00000 -9.95982 -9.93092 -9.92888 -9.92351 -9.92153 -9.91254 -9.91157 -9.91052 -9.91034 -9.90921 -9.90884 -9.90382 -9.88670 -9.88534 -1.00765 -0.94029 -0.93072 -0.80509 -0.76268 -0.72421 -0.71641 -0.69341 -0.67115 -0.64437 -0.63280 -0.62168 -0.57682 -0.57386 -0.52654 -0.51596 -0.51103 -0.48172 -0.45654 -0.43871 -0.43444 -0.42478 -0.41213 -0.40895 -0.40349 -0.39837 -0.38737 -0.37630 -0.37545 -0.37197 -0.36528 -0.36377 -0.35751 -0.35224 -0.35156 -0.34378 -0.34236 -0.32771 -0.32218 -0.31583 -0.31466 -0.30990 -0.30537 -0.30010 -0.29269 -0.28431 -0.25906 -0.22841 -0.22555 -0.21876 -0.19311 -0.08699 -0.04711 -0.04612 -0.00185 0.04953 0.06647 0.07996 0.08502 0.09132 0.09640 0.10337 0.10489 0.11107 0.11447 0.12631 0.13241 0.13602 0.14005 0.14195 0.14761 0.15154 0.15278 0.15800 0.16307 0.16588 0.16835 0.17180 0.17857 0.18317 0.18545 0.19486 0.19806 0.20382 0.20607 0.21534 0.22989 0.23801 0.24287 0.24588 0.24908 0.25489 0.25735 0.26247 0.26442 0.27666 0.28063 0.28704 0.29302 0.29875 0.30098 0.30814 0.31576 0.31846 0.33108 0.33720 0.35305 0.36041 0.36294 0.37191 0.38049 0.38328 0.38591 0.39498 0.39694 0.40989 0.41470 0.42350 0.42611 0.43596 0.44001 0.45519 0.46058 0.47052 0.47783 0.49176 0.49695 0.50761 0.51611 0.52370 0.53870 0.55165 0.56158 0.57053 0.57198 0.58913 0.60720 0.61443 0.63361 0.64755 0.65847 0.69548 0.70414 0.72000 0.77217 0.79119 0.80570 0.81672 0.82803 0.84417 0.85590 0.85758 0.86218 0.87495 0.90159 0.91531 0.92836 0.94015 0.95062 0.96361 0.99988 1.00257 1.01099 1.04417 1.06389 1.07019 1.07537 1.08739 1.09740 1.10327 1.10889 1.11084 1.11826 1.12443 1.15407 1.16005 1.17154 1.18371 1.19270 1.20990 1.25009 1.25885 1.27934 1.28647 1.33461 1.33895 1.39023 1.44905 1.50855 1.62554 1.69581 1.71283 22.31429 22.36211 22.52716 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1.17859 0.17215 0.45834 0.38002 1.13254 0.85916 0.97704 0.85747 1.30138 1.01741 1.05582 0.43587 0.38388 0.22574 1.17431 0.81406 0.72320 0.58366 0.87081 0.85059 0.90570 0.04948 0.03352 0.16600 1.17424 0.81416 0.72024 0.66906 0.87230 0.88584 0.92571 0.12625 0.14750 0.24694 1.17442 0.81372 0.75865 0.42422 0.89676 0.92483 0.75309 -0.07854 -0.17437 0.15772 1.17431 0.81372 0.74563 0.49773 0.90496 0.90448 0.81436 0.01337 -0.03067 0.21824 1.17467 0.81362 0.78913 0.38058 0.89667 0.85507 0.69837 0.13119 0.09499 0.15805 1.17443 0.81374 0.75549 0.43514 0.90181 0.90477 0.75391 -0.03236 -0.06939 0.17959 1.17437 0.81384 0.74477 0.47893 0.88477 0.90379 0.79737 -0.08721 -0.10503 0.16373 1.17433 0.81396 0.74524 0.58289 0.90331 0.93113 0.80066 0.20423 0.25762 0.24956 1.17444 0.81384 0.75791 0.41421 0.90256 0.89996 0.75804 -0.05354 -0.18638 0.16671 1.17425 0.81435 0.72570 0.69792 0.86423 0.93662 0.90589 0.15780 0.24107 0.20473 1.17420 0.81414 0.71666 0.73645 0.86702 0.94756 0.88146 0.10657 0.19536 0.14527 1.17415 0.81426 0.71882 0.74171 0.94822 0.88372 0.91268 0.26152 0.18135 0.21728 1.17418 0.81427 0.72162 0.74202 0.91620 0.89386 0.92507 0.22538 0.20242 0.23661 1.17445 0.81412 0.74929 0.61940 0.69278 0.97058 0.90772 0.02638 0.24504 0.09895 1.17470 0.81406 0.81441 0.21902 0.86256 0.71790 0.84100 0.04768 0.15863 0.05676 1.17417 0.81434 0.72761 0.71256 0.87439 0.93493 0.93618 0.15772 0.21566 0.20399 0.51006 0.23694 0.51161 0.25410 0.50884 0.25488 0.51655 0.23480 0.50750 0.24220 0.51108 0.27256 0.50992 0.27525 0.51354 0.25290 0.51336 0.23855 0.50343 0.19217 0.50680 0.25576 0.51051 0.26405 0.50732 0.25422 0.51249 0.24759 0.50950 0.25553 0.51375 0.24417 0.51294 0.24680 0.50522 0.24654 0.50208 0.24859 0.50462 0.24905 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 36 37 38 39 O O O C 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 H H H H H H H H H H -0.219551 -0.257165 -0.246328 -0.171315 -0.582228 0.349499 -0.056146 0.007674 0.182880 0.230674 -0.662922 0.352244 -0.722559 -0.584692 -0.853701 -0.851631 -0.298692 0.293289 -0.751551 0.253004 0.234283 0.236280 0.248655 0.250302 0.216360 0.214830 0.233555 0.248095 0.304402 0.237437 0.225440 0.238459 0.239914 0.234967 0.242079 0.240260 0.248240 0.249336 0.246325 0.00000 -2.12134638e-01 1.39828146e+00 5.31113190e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5392 3.5541 1.3500 3.8399 -104.3412 -114.0205 -118.6683 11.2045 -15.0196 -0.7067 8.0021 -1.6772 -6.3249 11.2045 -15.0196 -0.7067 -42.4052 32.7264 3.0083 -35.7748 19.2680 31.5116 36.1904 -1.4307 -7.1301 6.0743 -7207.6738 -1461.4645 -472.7692 243.5702 -298.6444 152.6987 31.9391 -58.6474 26.5696 -1626.3804 -1560.3440 -317.2136 -2.5479 -14.1135 -6.6232 0 -846.3062318 4.572E-9 9.27E-6 5.9493574,-1.2469259,-4.7024314,8.3302866,-11.1667179,-0.5253901 C01 [X(C16H20O3)] -0.2121346 1.3982815 0.5311132 @ 0.000000141 -0.000004953 0.000005025 -0.000020853 0.000010990 0.000018417 -0.000007070 0.000009273 0.000014389 -0.000002436 -0.000006193 0.000011024 0.000000261 0.000004477 -0.000007648 -0.000001637 0.000000105 0.000004922 0.000011530 -0.000003170 0.000004723 0.000004293 0.000018430 -0.000007926 -0.000014088 0.000006477 -0.000001309 0.000010622 -0.000011247 -0.000003208 -0.000009955 0.000001851 -0.000004268 0.000000198 0.000007867 -0.000008722 -0.000003897 0.000006037 -0.000002805 -0.000004518 -0.000002522 -0.000000869 0.000002404 0.000007842 0.000002894 -0.000001431 -0.000001492 0.000007721 0.000034086 0.000001031 -0.000016968 0.000014749 -0.000062389 -0.000015827 0.000001177 0.000009588 -0.000016468 -0.000000477 0.000000431 0.000001928 0.000001703 0.000002650 0.000002362 -0.000001013 0.000000999 0.000003819 0.000000570 -0.000000470 -0.000000026 0.000004735 0.000005518 0.000003937 -0.000001600 0.000007195 0.000002628 0.000000336 -0.000000313 0.000003822 0.000001303 -0.000002170 0.000000931 -0.000003201 -0.000002023 0.000002419 0.000000881 -0.000000179 -0.000000830 -0.000002175 0.000002839 0.000003710 0.000001487 -0.000002552 0.000001811 -0.000004210 -0.000000039 -0.000005088 -0.000001977 0.000001022 -0.000000362 0.000001722 -0.000001482 -0.000006644 -0.000006292 -0.000000902 -0.000002566 -0.000001610 0.000002937 0.000007581 -0.000002537 0.000003454 -0.000006499 0.000006961 -0.000009012 -0.000001861 -0.000008182 0.000000094 0.000005830 240.16939999999988 AuxInfo=1/0/N:16,13,15,19,14,17,11,5,12,4,9,18,6,10,7,8,3,1,2/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:39O1OO1CCC3C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s7;s9;s6;s10s11;s4;s10;s9;s12;s2s14;s2s3;s18;s4;s5;s5;s11;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000152950 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:16,13,15,19,14,17,11,5,12,4,9,18,6,10,7,8,3,1,2/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:39O1OO1CCC3C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s7;s9;s6;s10s11;s4;s10;s9;s12;s2s14;s2s3;s18;s4;s5;s5;s11;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14018.inp" -scrdir="/scratch/" chk=000152950-Freq.chk nprocshared=12 mem=21GB #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 000152950 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 16 16 16 12 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 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000034 0.096007 0.016489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.815768e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1378.5296419478 230 536 230 70 70 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 39 39 39 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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:16,13,15,19,14,17,11,5,12,4,9,18,6,10,7,8,3,1,2/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:39O1OO1CCC3C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s7;s9;s6;s10s11;s4;s10;s9;s12;s2s14;s2s3;s18;s4;s5;s5;s11;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.514300 0.000000 8.507538 2.331285 0.000000 2.483797 8.358126 9.159087 0.000000 3.681696 8.015745 8.832773 1.555163 0.000000 3.593816 6.528294 7.469863 2.438998 1.522594 0.000000 2.481251 5.971051 7.038121 2.463939 2.438596 1.420071 0.000000 1.264631 7.196288 8.159009 1.550815 2.468232 2.366862 1.490458 0.000000 3.186500 4.652519 5.940475 3.862181 3.791622 2.483516 1.425579 2.639135 0.000000 4.585361 3.803643 5.202711 4.849737 4.348820 2.837655 2.444136 3.882101 1.426831 0.000000 4.866977 5.963923 6.911084 3.814012 2.631531 1.403807 2.445992 3.697630 2.868800 2.471572 0.000000 5.272981 4.633726 5.776160 4.831623 3.898216 2.442942 2.822201 4.293812 2.484082 1.434906 1.417953 0.000000 3.003252 9.658219 10.601199 1.542684 2.623008 3.713864 3.701998 2.566873 5.036224 6.087902 5.043107 6.090719 0.000000 5.676306 2.429139 4.245953 6.300670 5.873828 4.363207 3.849348 5.189519 2.555958 1.525889 3.863965 2.560120 7.509812 0.000000 3.082440 4.606292 5.978534 4.649082 4.986387 3.873356 2.559423 3.154894 1.520301 2.571224 4.388864 3.886864 5.632611 2.980704 0.000000 6.789111 4.555380 5.626959 6.256398 5.160304 3.823800 4.342147 5.809676 3.882699 2.574198 2.529242 1.520234 7.491164 2.976799 5.144900 0.000000 6.296735 1.492867 2.751590 6.940718 6.574766 5.107843 4.602595 5.859756 3.379673 2.528441 4.602759 3.363537 8.290352 1.538321 3.624490 3.583481 0.000000 8.489831 1.401564 1.251611 9.303614 8.975757 7.530940 7.016313 8.190545 5.770036 4.966890 6.946337 5.674688 10.673469 3.731572 5.692429 5.480012 2.455622 0.000000 9.698091 2.398377 2.471483 10.665723 10.357993 8.886194 8.320043 9.481834 7.001216 6.199004 8.278422 6.945575 11.985285 4.809735 6.765098 6.634038 3.783350 1.513461 0.000000 2.844878 8.622890 9.153680 1.110266 2.189567 3.051077 3.059257 2.136668 4.370408 5.352932 4.343160 5.343301 2.165108 6.762447 5.074920 6.739031 7.178528 9.436348 10.845801 0.000000 4.504681 8.431761 8.997728 2.228443 1.105371 2.190535 3.256169 3.320749 4.533920 4.933975 2.949437 4.292933 3.266074 6.437616 5.779706 5.392869 6.958467 9.274086 10.709114 2.373393 0.000000 4.263949 8.641930 9.632385 2.202000 1.107874 2.172756 3.123109 3.137792 4.403546 4.869917 3.019249 4.310478 2.654567 6.375078 5.596645 5.450976 7.252584 9.684803 11.017052 3.020912 1.774888 0.000000 5.767758 6.720772 7.538950 4.338869 2.911477 2.176751 3.444449 4.542662 3.965156 3.462362 1.096403 2.177978 5.467272 4.736680 5.485208 2.716089 5.405876 7.632198 8.957916 4.818129 2.929301 3.095038 0.000000 2.706646 9.940949 10.866620 2.182702 3.558430 4.467632 4.139873 2.758955 5.351558 6.559068 5.850549 6.768773 1.103925 7.892375 5.661870 8.229417 8.618323 10.932590 12.210989 2.521102 4.190687 3.717877 6.388190 0.000000 4.031195 10.515630 11.346797 2.197288 2.948622 4.306076 4.559291 3.527399 5.950264 6.903888 5.546209 6.733440 1.104939 8.373454 6.651262 8.057778 9.107420 11.490389 12.843427 2.495928 3.271008 2.854004 5.782187 1.794784 0.000000 3.321226 9.670651 10.829320 2.194598 2.855689 3.779007 3.793800 2.881322 5.034736 6.013326 5.002781 5.999407 1.105678 7.402867 5.646949 7.349243 8.361237 10.783550 12.034159 3.094265 3.685435 2.516854 5.414432 1.786632 1.790542 0.000000 6.572857 2.615999 4.550980 6.998077 6.382095 4.868586 4.591335 5.998298 3.421961 2.181406 4.109323 2.715159 8.164211 1.103886 3.972890 2.592238 2.155271 3.906889 4.808974 7.532197 6.919357 6.752969 4.810276 8.636827 8.987766 7.959331 0.000000 5.531378 2.630515 4.680478 6.551545 6.334086 4.881550 4.103262 5.270283 2.703168 2.178635 4.616567 3.431283 7.634966 1.103212 2.580866 3.978940 2.158347 3.991313 4.857129 7.063490 7.022917 6.797608 5.563886 7.895704 8.583923 7.471799 1.772377 0.000000 2.222962 5.607266 6.794470 4.216022 4.888513 4.063467 2.645558 2.671599 2.168496 3.474125 4.878042 4.651389 5.056093 4.062012 1.100003 6.022011 4.604731 6.605177 7.684999 4.569423 5.702484 5.526142 5.954946 4.905717 6.097538 5.166360 5.056049 3.671204 0.000000 3.674999 4.710591 6.413777 5.316765 5.602802 4.477146 3.241059 3.830454 2.175435 2.940167 4.888167 4.270987 6.117652 3.060664 1.107720 5.399473 3.981820 5.918177 6.808740 5.890255 6.491938 6.042562 5.961849 6.138180 7.176434 5.946069 3.881259 2.343364 1.781418 0.000000 3.883774 3.892353 5.087976 5.441849 5.749555 4.569473 3.345382 3.990805 2.187131 2.855175 4.921411 4.230746 6.535111 2.836741 1.105223 5.323566 3.032421 4.835847 5.900389 5.704891 6.419528 6.461048 5.999492 6.531168 7.518068 6.648262 3.909436 2.427614 1.794317 1.777491 0.000000 7.225387 4.602100 6.015425 6.860908 5.796928 4.454932 4.855710 6.319522 4.259889 2.928581 3.239308 2.183774 7.975229 3.017133 5.383825 1.107062 3.894840 5.645497 6.611823 7.464209 6.161481 5.939119 3.441056 8.700960 8.595220 7.693029 2.297431 3.858156 6.326694 5.412197 5.610595 0.000000 7.315290 5.568803 6.416119 6.410096 5.127406 4.007602 4.834185 6.225226 4.656436 3.484883 2.605760 2.172740 7.608308 4.065283 6.030143 1.102688 4.583595 6.386481 7.550786 6.864521 5.188039 5.325646 2.323811 8.447062 8.038119 7.476879 3.681014 5.064341 6.822591 6.337572 6.269762 1.782363 0.000000 7.260082 3.879754 4.679311 6.886326 5.886087 4.515798 4.883175 6.351307 4.247720 2.886743 3.305773 2.192594 8.220164 2.885466 5.355328 1.105451 3.021624 4.614283 5.788893 7.241615 6.034643 6.316032 3.536042 8.895796 8.801050 8.174905 2.514035 3.965705 6.281220 5.678261 5.304266 1.776484 1.782303 0.000000 5.759392 2.121904 2.809302 6.614922 6.471227 5.100115 4.397233 5.464777 3.221853 2.827143 4.869387 3.833981 7.974620 2.208253 3.192926 4.368150 1.105048 2.769898 4.126437 6.734327 6.849268 7.259017 5.756239 8.188175 8.808822 8.156775 3.095668 2.530362 4.025229 3.753967 2.386487 4.802518 5.314072 3.875911 0.000000 6.757543 2.125112 2.596346 7.039517 6.496485 5.066822 4.841297 6.156878 3.836186 2.817652 4.367442 3.187534 8.466843 2.211262 4.396217 3.135542 1.104612 2.665306 4.091776 7.204903 6.717793 7.196669 5.005154 8.891564 9.184583 8.591429 2.541456 3.100156 5.318143 4.870552 3.888617 3.655531 3.992928 2.344895 1.786620 0.000000 9.884039 2.497420 3.302763 10.831909 10.453409 8.947123 8.416512 9.638185 7.063592 6.167635 8.267772 6.878978 12.096491 4.690203 6.868658 6.456469 3.972923 2.168167 1.100776 11.118451 10.866541 11.017782 8.924329 12.362687 12.973297 12.045244 4.480034 4.677365 7.854090 6.757071 6.121235 6.254152 7.388477 5.693529 4.523676 4.342626 0.000000 9.681708 2.892090 2.999005 10.881534 10.726171 9.280853 8.563158 9.609095 7.215234 6.601975 8.818518 7.516395 12.155222 5.220783 6.746949 7.386072 4.229548 2.148999 1.105553 11.040151 11.131238 11.413817 9.583841 12.283143 13.056636 12.222740 5.376384 5.064575 7.584583 6.754292 5.812302 7.367991 8.354390 6.605035 4.340954 4.725010 1.784779 0.000000 10.595082 3.297998 2.673125 11.451963 11.088607 9.633190 9.153328 10.332786 7.885269 7.027865 8.956220 7.646698 12.819539 5.698769 7.731833 7.207698 4.565874 2.149745 1.100566 11.574710 11.356669 11.772503 9.558059 13.071674 13.637255 12.908584 5.642321 5.860977 8.637403 7.841470 6.847345 7.236106 8.036183 6.269618 4.903240 4.658639 1.810295 1.786257 0.000000 C16H20O3 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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:16,13,15,19,14,17,11,5,12,4,9,18,6,10,7,8,3,1,2/CRV:7.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:39O1OO1CCC3C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s7;s9;s6;s10s11;s4;s10;s9;s12;s2s14;s2s3;s18;s4;s5;s5;s11;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8134310 0.1579965 0.1418391 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= 11935 NPrTT= 60490 LenC2= 10280 LenP2D= 32784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.77D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 219 219 220 221 221 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -845.886649801378 -845.843270676274 0.043379125104 -846.131461358005 -0.288190681731 -845.933349437294 0.198111920711 -846.271706573580 -0.338357136287 -846.304252864586 -0.032546291006 -846.305643327520 -0.001390462934 -846.306056346713 -0.000413019193 -846.306087720816 -0.000031374103 -846.306092706233 -0.000004985417 -846.306228294859 -0.000135588627 -846.306228394095 -0.000000099236 -846.306228533161 -0.000000139066 -846.306228690649 -0.000000157487 -846.306228720106 -0.000000029458 -846.306228721789 -0.000000001683 -846.306228721858 -0.000000000070 -846.306228721886 -0.000000000028 -846.306228721892 -0.000000000006 -846.306228722 19 8.421073994103e+02 -4.729395119267e+03 1.662451849187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359207827. IVT= 181852 IEndB= 181852 NGot= 2818572288 MDV= 2465527542 LenX= 2465527542 LenY= 2465474201 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037499. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.69D+02 1.15D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.32D+02 3.33D+00. 117 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.41D-01 5.31D-02. 117 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 9.93D-05 9.43D-04. 69 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 1.10D-08 7.12D-06. 5 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 7.48D-13 7.05D-08. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 7.12D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.25D-14 Solved reduced A of dimension 545 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.364 8.827 183.837 -16.193 6.653 124.985 370.978 28.533 376.857 -35.727 21.979 236.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2548.600S 2017-08-30T15:57:00.000+02:00 -18.80688 -18.76156 -18.74720 -10.03201 -9.97955 -9.95983 -9.93092 -9.92888 -9.92350 -9.92152 -9.91254 -9.91157 -9.91052 -9.91035 -9.90920 -9.90884 -9.90382 -9.88671 -9.88534 -1.00765 -0.94029 -0.93072 -0.80509 -0.76268 -0.72421 -0.71641 -0.69341 -0.67115 -0.64437 -0.63280 -0.62168 -0.57682 -0.57386 -0.52653 -0.51596 -0.51103 -0.48172 -0.45654 -0.43871 -0.43444 -0.42478 -0.41213 -0.40895 -0.40349 -0.39837 -0.38737 -0.37629 -0.37545 -0.37197 -0.36528 -0.36376 -0.35751 -0.35224 -0.35156 -0.34378 -0.34236 -0.32771 -0.32218 -0.31583 -0.31466 -0.30990 -0.30537 -0.30010 -0.29269 -0.28431 -0.25906 -0.22841 -0.22555 -0.21876 -0.19311 -0.08699 -0.04711 -0.04611 -0.00185 0.04954 0.06647 0.07996 0.08502 0.09133 0.09640 0.10337 0.10489 0.11107 0.11447 0.12632 0.13240 0.13602 0.14005 0.14194 0.14761 0.15154 0.15278 0.15800 0.16308 0.16588 0.16835 0.17180 0.17858 0.18317 0.18545 0.19486 0.19806 0.20382 0.20607 0.21534 0.22988 0.23802 0.24287 0.24590 0.24908 0.25488 0.25735 0.26247 0.26442 0.27669 0.28063 0.28704 0.29301 0.29876 0.30098 0.30815 0.31574 0.31846 0.33109 0.33722 0.35305 0.36040 0.36295 0.37192 0.38048 0.38327 0.38590 0.39499 0.39693 0.40987 0.41470 0.42349 0.42611 0.43596 0.44001 0.45520 0.46053 0.47053 0.47784 0.49179 0.49695 0.50761 0.51612 0.52370 0.53869 0.55166 0.56160 0.57052 0.57199 0.58913 0.60721 0.61444 0.63363 0.64756 0.65847 0.69547 0.70414 0.72001 0.77223 0.79120 0.80570 0.81672 0.82803 0.84416 0.85590 0.85758 0.86219 0.87496 0.90160 0.91531 0.92837 0.94014 0.95062 0.96361 0.99988 1.00257 1.01099 1.04416 1.06389 1.07020 1.07541 1.08739 1.09740 1.10327 1.10888 1.11084 1.11825 1.12443 1.15408 1.16006 1.17152 1.18374 1.19269 1.20989 1.25010 1.25886 1.27934 1.28648 1.33461 1.33895 1.39024 1.44906 1.50856 1.62553 1.69581 1.71283 22.31430 22.36211 22.52715 22.54123 22.57402 22.59434 22.60282 22.61794 22.62659 22.64959 22.65472 22.66666 22.69523 22.72745 22.74116 22.83723 41.49763 41.51563 41.56604 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 36 37 38 39 O O O C 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 H H H H H H H H H H -0.219568 -0.257151 -0.246313 -0.171317 -0.582253 0.349507 -0.056114 0.007670 0.182840 0.230626 -0.662832 0.352318 -0.722573 -0.584717 -0.853680 -0.851702 -0.298732 0.293276 -0.751536 0.252994 0.234282 0.236275 0.248634 0.250304 0.216362 0.214824 0.233559 0.248111 0.304385 0.237449 0.225450 0.238469 0.239927 0.234984 0.242082 0.240277 0.248233 0.249331 0.246321 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 O O O C C C C C C C C C C C C C C C C -0.219568 -0.257151 -0.246313 0.081676 -0.111696 0.349507 -0.056114 0.007670 0.182840 0.230626 -0.414198 0.352318 -0.041082 -0.103047 -0.086397 -0.138323 0.183627 0.293276 -0.007651 0.00000 2.33620155e-01 1.35687029e+00 -6.21395395e-01 2.52363680e+02 8.82655473e+00 1.83837149e+02 -1.61934673e+01 6.65286724e+00 1.24985404e+02 -7.7935 0.0006 0.0007 0.0008 2.3795 5.9760 13.4075 26.2727 29.0558 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0814 26.1790 29.0107 33.3379 46.1102 72.5516 102.1799 114.5222 145.5840 152.2096 171.3293 177.8913 195.7977 202.5527 220.3531 250.1924 259.0392 293.2814 312.8741 355.3437 356.6462 377.0075 384.1240 415.5746 478.6742 512.4356 539.7542 546.8246 556.9448 566.8306 596.4987 618.2744 639.8848 676.0087 720.2691 769.7315 784.3624 791.7022 850.6443 868.9173 889.2726 918.3169 927.2204 941.1493 975.7983 1000.5467 1008.9950 1026.5032 1033.1850 1036.2252 1042.9340 1043.9657 1069.1048 1082.1645 1086.3545 1125.1634 1136.5024 1179.2842 1180.1087 1199.1983 1205.9898 1227.9043 1237.5990 1268.2146 1273.2851 1292.4646 1297.3717 1313.4767 1362.6225 1380.3886 1383.6624 1386.0478 1400.2801 1401.3919 1424.2792 1424.9796 1453.9265 1454.9803 1456.0238 1468.6041 1471.9601 1473.0637 1479.3496 1480.5785 1483.4802 1494.2373 1498.1146 1584.9310 1599.7389 1621.6145 1648.9354 2973.4658 2974.6248 2976.3588 2982.8319 2985.8236 3006.2077 3010.0508 3023.7029 3041.9049 3048.9229 3052.5046 3063.9843 3078.9028 3086.2423 3090.1516 3091.9119 3100.0719 3108.3310 3124.0456 3139.8359 5.8672 1.7959 2.3133 2.1368 3.5246 4.1411 3.8675 4.3037 1.2148 1.0450 2.4938 2.9057 2.5795 1.7291 1.4713 3.6863 4.7759 4.4950 2.7872 2.5254 2.6680 4.0448 3.9622 3.3710 4.1544 4.2629 3.2242 4.2188 3.2670 3.1116 4.2361 4.6329 4.7002 5.4893 4.0305 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