Gaussian 09 GINC-KIMIK2035 CBGUSER 000228846 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:12,11,10,7,5,6,3,4,9,2,8,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:32O1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12635.inp" -scrdir="/scratch/" chk=000228846.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228846 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 16 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 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 8 3 4 8 13 5 14 15 6 16 17 7 18 19 7 20 21 22 23 9 10 24 25 11 26 27 12 28 29 30 31 32 1.2098 1.5419 1.5396 1.5311 1.116 1.5347 1.109 1.1052 1.5334 1.1055 1.1102 1.5351 1.1063 1.1067 1.5351 1.1067 1.1064 1.1055 1.1074 1.5157 1.5324 1.1098 1.108 1.5336 1.1097 1.108 1.5269 1.1075 1.1076 1.0962 1.0956 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 5 5 6 6 22 1 1 2 8 8 8 10 10 24 9 9 9 11 11 26 10 10 10 12 12 28 11 11 11 30 30 31 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 8 13 8 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 2 9 9 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 110.7888 108.5849 108.7817 110.1569 108.5719 109.9409 110.7954 109.5178 110.3445 109.6565 110.0268 106.4001 111.1212 110.0395 109.2932 110.2409 110.2668 105.7374 111.2201 109.7092 109.9449 109.9233 109.8045 106.1101 111.3529 109.9482 109.6706 109.8031 109.8791 106.0484 111.2185 109.998 109.6966 110.0137 109.6467 106.1388 122.3379 122.7047 114.9573 112.0106 108.7673 110.1354 110.0575 110.2136 105.4389 111.696 109.5183 109.7069 110.4245 110.3381 104.9393 111.447 110.0306 109.9862 109.6839 109.6466 105.895 111.643 111.2495 111.5943 107.4565 107.2297 107.4335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 13 13 13 3 3 3 8 8 8 13 13 13 3 3 4 4 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 1 2 2 2 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 1 9 1 9 1 9 7 18 19 7 18 19 7 18 19 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 32 56.312 -64.7774 178.4198 177.4111 56.3217 -60.4811 -62.9589 175.9517 59.1489 -56.0126 -178.4031 65.9023 -176.1784 61.4311 -54.2634 63.3845 -59.0061 -174.7006 -87.7364 92.2992 33.7508 -146.2135 153.3605 -26.6039 -56.2075 -178.0368 65.6323 64.7999 -57.0294 -173.3603 -178.5008 59.6699 -56.661 55.5138 -66.4153 177.349 177.7877 55.8585 -60.3771 -65.8326 172.2382 56.0026 55.6288 177.7685 -65.8424 177.3335 -60.5268 55.8623 -66.2925 55.8472 172.2363 -55.2181 -177.3487 66.2823 66.7951 -55.3355 -171.7045 -176.9322 60.9372 -55.4318 11.1431 -110.7311 134.1787 -168.8926 69.2331 -45.8571 -176.642 -53.9915 60.6853 -55.5097 67.1409 -178.1824 60.3667 -176.9828 -62.306 -179.6503 -57.7522 58.5294 58.2183 -179.8837 -63.602 -57.3388 64.5593 -179.159 60.2257 -179.7359 -59.7598 -61.8728 58.1656 178.1416 -177.7576 -57.7193 62.2568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 5821 LenP2D= 19471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.61D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00324 0.00367 0.00409 0.00422 0.00463 0.00489 0.00577 0.01821 0.01893 0.02576 0.03474 0.03523 0.03660 0.03705 0.03877 0.03964 0.04204 0.04725 0.04767 0.04808 0.04827 0.04853 0.05133 0.05378 0.05478 0.05484 0.05583 0.05705 0.05969 0.06440 0.07966 0.08043 0.08080 0.08130 0.08172 0.08282 0.08347 0.08373 0.08463 0.09521 0.12023 0.12084 0.12215 0.12222 0.13118 0.13781 0.15916 0.15972 0.16003 0.16144 0.17034 0.21060 0.21821 0.21905 0.22878 0.23289 0.25141 0.26582 0.27355 0.27751 0.28346 0.28654 0.28894 0.29086 0.29229 0.29519 0.30492 0.31886 0.32170 0.32607 0.32620 0.32687 0.32739 0.32792 0.32857 0.32870 0.32879 0.32929 0.32952 0.32984 0.32995 0.33073 0.33093 0.33120 0.33899 0.34094 0.34193 0.34678 0.77341 RFO step: Lambda=-1.39518600D-08. 1 2 3 0.00170390 0.00000138 0.00000000 0.00000056 0.00000024 0.00000024 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 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 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 2.38448 2.95658 2.92697 2.89966 2.09993 2.92237 2.09454 2.09388 2.92248 2.09269 2.09150 2.92261 2.09283 2.09740 2.92394 2.09818 2.09238 2.09238 2.09681 2.89263 2.90943 2.10307 2.09874 2.91973 2.09097 2.09349 2.91796 2.09710 2.09689 2.09053 2.08911 2.09035 1.92619 1.89153 1.87501 1.96270 1.91206 1.89398 1.94106 1.89013 1.92562 1.91234 1.92224 1.87080 1.94816 1.91515 1.89100 1.92323 1.92508 1.85884 1.94279 1.91286 1.90887 1.92526 1.90770 1.86464 1.94813 1.91025 1.91425 1.90374 1.92331 1.86210 1.93825 1.92288 1.90511 1.92423 1.90611 1.86567 2.11916 2.12769 2.03605 2.00188 1.86644 1.89373 1.92402 1.93848 1.83007 1.96633 1.90470 1.90650 1.92149 1.91552 1.84531 1.96562 1.91076 1.90872 1.90985 1.91110 1.85448 1.93582 1.94706 1.93625 1.88237 1.87719 1.88244 0.97114 -1.13108 3.10956 3.12741 1.02519 -1.01736 -1.11254 3.06842 1.02588 -0.96392 -3.10114 1.15912 -3.07835 1.06762 -0.95531 1.09717 -1.04005 -3.06298 -1.51285 1.60368 0.62130 -2.54535 2.73933 -0.42732 -0.97936 -3.11395 1.13046 1.10970 -1.02489 -3.06366 -3.11973 1.02886 -1.00990 0.96759 -1.14162 3.10427 3.10017 0.99096 -1.04634 -1.13561 3.03836 1.00106 0.96914 3.10627 -1.13333 3.09656 -1.04950 0.99409 -1.14136 0.99576 3.03935 -0.96089 -3.09723 1.14099 1.15212 -0.98422 -3.02918 -3.09236 1.05448 -0.99048 0.20549 -1.93350 2.38418 -2.91091 1.23328 -0.73222 -3.10379 -0.96387 1.04580 -0.99622 1.14371 -3.12981 1.02444 -3.11882 -1.10915 -3.12608 -0.99719 1.02807 1.02662 -3.12767 -1.10241 -0.99759 1.13131 -3.12663 1.04429 -3.14005 -1.04083 -1.08512 1.01372 3.11295 -3.11120 -1.01236 1.08686 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00002 -0.00007 -0.00002 -0.00005 0.00000 0.00002 -0.00001 0.00002 0.00000 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-0.00004 -0.00006 0.00012 0.00011 0.00010 -0.00003 -0.00004 -0.00005 -0.00171 -0.00163 -0.00173 -0.00165 -0.00155 -0.00147 0.00006 0.00005 0.00005 0.00000 -0.00001 -0.00001 0.00008 0.00007 0.00007 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00006 -0.00004 -0.00009 -0.00002 -0.00001 -0.00006 -0.00004 -0.00002 -0.00007 0.00003 0.00002 0.00005 0.00002 0.00000 0.00003 0.00001 0.00000 0.00002 0.00205 0.00239 0.00226 0.00196 0.00230 0.00217 -0.00042 -0.00042 -0.00041 -0.00074 -0.00074 -0.00073 -0.00077 -0.00077 -0.00077 -0.00028 -0.00029 -0.00031 -0.00025 -0.00026 -0.00028 -0.00032 -0.00033 -0.00035 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00005 2.38450 2.95676 2.92691 2.89962 2.09993 2.92231 2.09454 2.09388 2.92248 2.09268 2.09149 2.92260 2.09284 2.09740 2.92395 2.09818 2.09238 2.09238 2.09681 2.89262 2.90951 2.10311 2.09870 2.91971 2.09097 2.09350 2.91795 2.09710 2.09690 2.09055 2.08913 2.09036 1.92621 1.89131 1.87498 1.96287 1.91212 1.89398 1.94105 1.89007 1.92559 1.91236 1.92228 1.87084 1.94811 1.91513 1.89104 1.92327 1.92506 1.85883 1.94278 1.91289 1.90886 1.92525 1.90771 1.86463 1.94815 1.91023 1.91426 1.90374 1.92331 1.86209 1.93831 1.92287 1.90509 1.92421 1.90612 1.86566 2.11918 2.12768 2.03604 2.00186 1.86631 1.89400 1.92384 1.93849 1.83013 1.96632 1.90468 1.90646 1.92150 1.91555 1.84534 1.96563 1.91076 1.90872 1.90984 1.91111 1.85447 1.93584 1.94706 1.93626 1.88235 1.87718 1.88243 0.97119 -1.13102 3.10963 3.12753 1.02533 -1.01721 -1.11255 3.06842 1.02588 -0.96395 -3.10118 1.15906 -3.07823 1.06772 -0.95522 1.09714 -1.04009 -3.06303 -1.51456 1.60206 0.61957 -2.54700 2.73778 -0.42879 -0.97930 -3.11390 1.13051 1.10970 -1.02490 -3.06367 -3.11965 1.02893 -1.00984 0.96759 -1.14164 3.10428 3.10014 0.99092 -1.04635 -1.13563 3.03833 1.00106 0.96909 3.10622 -1.13341 3.09654 -1.04951 0.99403 -1.14140 0.99573 3.03928 -0.96086 -3.09721 1.14104 1.15214 -0.98422 -3.02915 -3.09235 1.05448 -0.99046 0.20754 -1.93111 2.38644 -2.90895 1.23559 -0.73005 -3.10421 -0.96429 1.04539 -0.99696 1.14297 -3.13054 1.02367 -3.11959 -1.10991 -3.12636 -0.99747 1.02776 1.02637 -3.12793 -1.10270 -0.99791 1.13098 -3.12697 1.04423 -3.14012 -1.04090 -1.08518 1.01366 3.11288 -3.11124 -1.01241 1.08681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.005866 0.001704 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.321974e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 8 3 4 8 13 5 14 15 6 16 17 7 18 19 7 20 21 22 23 9 10 24 25 11 26 27 12 28 29 30 31 32 1.2618 1.5646 1.5489 1.5344 1.1112 1.5465 1.1084 1.108 1.5465 1.1074 1.1068 1.5466 1.1075 1.1099 1.5473 1.1103 1.1072 1.1072 1.1096 1.5307 1.5396 1.1129 1.1106 1.5451 1.1065 1.1078 1.5441 1.1097 1.1096 1.1063 1.1055 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 8 2 2 2 5 5 14 2 2 2 6 6 16 3 3 3 7 7 18 4 4 4 7 7 20 5 5 5 6 6 22 1 1 2 8 8 8 10 10 24 9 9 9 11 11 26 10 10 10 12 12 28 11 11 11 30 30 31 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 8 13 8 13 13 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 2 9 9 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 110.3625 108.3766 107.4301 112.4542 109.553 108.5171 111.2145 108.2962 110.33 109.5688 110.1361 107.1892 111.6212 109.73 108.3462 110.193 110.2991 106.5035 111.3138 109.5986 109.3703 110.3092 109.3034 106.8363 111.6196 109.4492 109.6787 109.0762 110.1974 106.6904 111.0533 110.1731 109.1549 110.25 109.2121 106.8952 121.419 121.9077 116.6571 114.6992 106.9392 108.5028 110.2383 111.0669 104.8554 112.6627 109.1315 109.2341 110.0931 109.7514 105.7284 112.6215 109.4784 109.3616 109.4264 109.4979 106.254 110.914 111.5582 110.9389 107.852 107.5548 107.8561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 8 8 8 13 13 13 3 3 3 8 8 8 13 13 13 3 3 4 4 13 13 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 1 2 2 2 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 14 15 5 14 15 5 14 15 6 16 17 6 16 17 6 16 17 1 9 1 9 1 9 7 18 19 7 18 19 7 18 19 7 20 21 7 20 21 7 20 21 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 30 31 32 30 31 32 30 31 55.6424 -64.806 178.1646 179.1875 58.7391 -58.2903 -63.7439 175.8077 58.7783 -55.2285 -177.6821 66.4127 -176.3765 61.1699 -54.7353 62.863 -59.5906 -175.4958 -86.68 91.8843 35.598 -145.8377 156.952 -24.4837 -56.1132 -178.4164 64.7708 63.5813 -58.7219 -175.5348 -178.7472 58.9495 -57.8633 55.4391 -65.4103 177.8614 177.6269 56.7776 -59.9508 -65.0657 174.085 57.3566 55.5279 177.976 -64.9348 177.4198 -60.1321 56.9571 -65.3953 57.0528 174.142 -55.0549 -177.4583 65.3739 66.0118 -56.3917 -173.5594 -177.1793 60.4173 -56.7505 11.7738 -110.7813 136.6034 -166.7829 70.662 -41.9533 -177.8343 -55.2255 59.9202 -57.0792 65.5296 -179.3248 58.6961 -178.6951 -63.5495 -179.1113 -57.1345 58.9039 58.8212 -179.2021 -63.1637 -57.1576 64.8191 -179.1424 59.8334 -179.9119 -59.6351 -62.1727 58.082 178.3587 -178.2588 -58.0041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,11,10,7,5,6,3,4,9,2,8,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:32O1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406127 0.000000 3.192165 1.541943 0.000000 2.830954 1.539587 2.536350 0.000000 4.556625 2.532402 1.534666 2.961956 0.000000 4.310371 2.534381 2.963995 1.533413 2.533565 0.000000 4.798554 2.964594 2.533225 2.534188 1.535119 1.535107 0.000000 1.209802 1.531076 2.495321 2.517755 3.867006 3.882986 4.354927 0.000000 2.396326 2.569006 3.357371 3.817658 4.705663 5.047513 5.487877 1.515673 0.000000 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6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13244 0.85921 0.97444 0.83837 1.34814 1.03639 1.02351 0.42421 0.25735 0.26855 1.17429 0.81402 0.72325 0.59389 0.87417 0.87862 0.88890 0.01782 0.03421 0.12200 1.17428 0.81420 0.72322 0.63136 0.88117 0.88874 0.89277 0.11547 0.15494 0.17300 1.17426 0.81422 0.72092 0.63231 0.86092 0.88043 0.92738 0.07022 0.13762 0.23066 1.17428 0.81424 0.72367 0.61751 0.85958 0.88833 0.91487 0.06187 0.14493 0.19832 1.17428 0.81424 0.72267 0.61665 0.87783 0.89393 0.89267 0.10972 0.13866 0.16592 1.17428 0.81428 0.72386 0.61473 0.89504 0.86892 0.89894 0.14884 0.08232 0.16987 1.17460 0.81370 0.78979 0.36948 0.95049 0.77170 0.75009 0.05698 0.07763 0.10452 1.17424 0.81410 0.72557 0.63865 0.88210 0.90734 0.90214 0.08307 0.21124 0.20051 1.17427 0.81425 0.72386 0.60749 0.85263 0.91704 0.89587 0.03526 0.18259 0.14509 1.17428 0.81427 0.72418 0.60137 0.86377 0.90421 0.89381 0.04574 0.17057 0.15586 1.17423 0.81433 0.72647 0.67387 0.88741 0.92071 0.91105 0.16188 0.22847 0.20924 0.51314 0.27593 0.51193 0.26887 0.51729 0.28048 0.51596 0.27975 0.50920 0.26315 0.51549 0.28064 0.51484 0.29032 0.51539 0.29114 0.51561 0.28148 0.51627 0.28250 0.51390 0.28904 0.50668 0.26063 0.51020 0.25440 0.51023 0.27035 0.51247 0.28417 0.51534 0.29414 0.51501 0.29348 0.51470 0.27049 0.51573 0.26671 0.51450 0.26927 -0.5660 2.0427 1.6983 2.7161 -73.6810 -78.2951 -76.0268 1.1020 1.6813 -3.1595 2.3200 -2.2941 -0.0258 1.1020 1.6813 -3.1595 -17.8112 -2.2152 -4.5032 -5.8263 -3.2579 -1.7462 -5.4785 0.6773 2.3766 -2.8732 -4230.4917 -476.5256 -253.7749 -12.0910 12.8342 -8.0580 3.8707 1.7213 7.7355 -770.2809 -739.5345 -126.2692 3.8731 3.3375 -3.2963 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 0 148.1171 AuxInfo=1/0/N:12,11,10,7,5,6,3,4,9,2,8,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:32O1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.442394 0.000000 3.223433 1.564554 0.000000 2.907131 1.548884 2.556032 0.000000 4.609877 2.567178 1.546454 2.986000 0.000000 4.393185 2.560464 2.984186 1.546511 2.550545 0.000000 4.872334 3.002356 2.553836 2.559114 1.546577 1.547283 0.000000 1.261815 1.534433 2.513168 2.563012 3.898487 3.932347 4.406517 0.000000 2.444798 2.608663 3.402603 3.882387 4.758568 5.116513 5.558730 1.530713 0.000000 2.870806 3.970576 4.590273 5.122848 6.061122 6.476073 6.869242 2.585144 1.539604 0.000000 4.397174 5.169431 5.744939 6.417412 7.125379 7.681715 8.073728 3.953165 2.567231 1.545053 0.000000 5.311440 6.503148 7.002715 7.681265 8.449905 9.022912 9.383463 5.155172 3.945182 2.570370 1.544119 0.000000 3.291746 1.111236 2.173532 2.187687 2.808384 2.827259 3.384946 2.161569 2.642732 4.165980 5.102858 6.560012 0.000000 2.986607 2.182917 1.108382 2.815079 2.183631 3.378561 2.824394 2.716524 3.819047 4.741272 6.041327 7.135513 3.081985 0.000000 3.593884 2.209108 1.108035 3.520869 2.190669 3.994114 3.515035 2.744136 3.142942 4.227992 5.190648 6.438387 2.504166 1.783857 0.000000 3.103010 2.187114 3.518550 1.107402 3.990061 2.190973 3.518669 2.822415 3.980178 5.169608 6.396476 7.648096 2.518621 3.825256 4.366667 0.000000 2.614677 2.168674 2.825517 1.106773 3.403407 2.191859 2.853145 2.749774 4.248429 5.254506 6.683322 7.801376 3.089095 2.632077 3.831823 1.774157 0.000000 5.319274 3.525440 2.183341 3.991142 1.107476 3.513487 2.192574 4.692069 5.483834 6.666675 7.694870 8.948312 3.813931 2.507607 2.517584 5.038494 4.231498 0.000000 5.155155 2.841790 2.182191 3.397117 1.109897 2.832022 2.181432 4.233047 4.827846 6.240039 7.126199 8.541860 2.628584 3.097162 2.508275 4.222176 4.082081 1.780565 0.000000 4.963801 2.845986 3.406888 2.183569 2.834211 1.110307 2.179406 4.276658 5.207593 6.672533 7.717665 9.144840 2.661048 4.071413 4.242047 2.503383 3.102643 3.844039 2.663859 0.000000 4.993446 3.515839 3.985378 2.184247 3.512136 1.107239 2.191587 4.738390 6.008475 7.301657 8.560005 9.856853 3.837871 4.197684 5.038259 2.525759 2.510435 4.357346 3.843584 1.779021 0.000000 5.972075 4.005322 3.514424 3.518775 2.190653 2.192260 1.107237 5.462710 6.540717 7.897936 9.042621 10.389434 4.206472 3.836238 4.356788 4.359028 3.864195 2.536305 2.502339 2.496628 2.538140 0.000000 4.786980 3.415805 2.830059 2.840917 2.179272 2.180635 1.109583 4.592645 5.894718 7.050301 8.367497 9.567353 4.071281 2.648443 3.835681 3.849204 2.687526 2.501481 3.093144 3.092081 2.499868 1.780800 0.000000 3.074080 2.918200 4.018252 4.003654 5.182839 5.178462 5.861165 2.138761 1.112899 2.189603 2.802642 4.249391 2.615072 4.589333 3.865673 3.836899 4.560015 6.030396 5.072497 5.079952 6.023820 6.775971 6.332781 0.000000 3.224758 2.730320 3.109350 4.218042 4.357095 5.210213 5.414694 2.157670 1.110607 2.198431 2.827231 4.261660 2.566698 3.697722 2.539153 4.506422 4.682114 4.965938 4.301788 5.209465 6.212905 6.318144 5.841767 1.762317 0.000000 2.697931 4.296298 5.126535 5.173767 6.601465 6.640485 7.200775 2.798128 2.170566 1.106496 2.187732 2.814914 4.594728 5.165380 4.967644 5.052785 5.193152 7.280850 6.851060 6.901993 7.339653 8.260773 7.306990 2.551517 3.103204 0.000000 2.900043 4.193089 4.472410 5.368415 5.996320 6.691084 6.868391 2.835970 2.172883 1.107827 2.184339 2.797093 4.581996 4.420170 4.038044 5.603090 5.332368 6.447534 6.317985 7.019271 7.523587 7.914549 6.915502 3.100108 2.551434 1.765273 0.000000 4.881042 5.242499 5.589676 6.638950 6.879290 7.759762 7.992475 4.241452 2.791317 2.182241 1.109736 2.180749 5.071958 5.980088 4.859784 6.747357 6.981313 7.351174 6.794582 7.732667 8.720906 8.900888 8.348639 3.109120 2.594203 3.101071 2.548556 0.000000 4.767378 5.341793 6.142794 6.496482 7.432610 7.733360 8.298019 4.226944 2.803362 2.180649 1.109628 2.181592 5.103964 6.563467 5.674263 6.310328 6.885924 8.111633 7.315664 7.646121 8.578320 9.229773 8.691195 2.579672 3.158141 2.540016 3.098004 1.775419 0.000000 5.371993 6.674932 6.956530 7.885074 8.431460 9.213435 9.415747 5.323202 4.262774 2.835195 2.197194 1.106263 6.859770 6.960922 6.340264 7.985878 7.895759 8.812093 8.622601 9.432088 10.059757 10.433213 9.504413 4.808634 4.475430 3.176131 2.608959 2.545749 3.107417 0.000000 6.349197 7.362021 7.851645 8.587551 9.244477 9.880675 10.243650 6.090848 4.765485 3.535393 2.204756 1.105511 7.299436 8.065509 7.212501 8.526268 8.783848 9.729338 9.242389 9.917409 10.743970 11.215207 10.492972 4.934178 4.952622 3.830867 3.817004 2.528706 2.529268 1.787683 0.000000 5.268355 6.754292 7.411224 7.765456 8.891817 9.191852 9.678533 5.311996 4.271335 2.833982 2.197438 1.106168 6.884538 7.471014 6.988090 7.618851 7.811435 9.459796 9.042045 9.361845 9.936436 10.717454 9.808775 4.483640 4.826847 2.627498 3.150105 3.107002 2.547750 1.784828 1.787652 0.000000 2.4684113 0.3289820 0.3123047 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= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 6328 NPrTT= 31188 LenC2= 5804 LenP2D= 19373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.72D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.345527763780 -505.475184612097 -0.129656848317 -505.642820850255 -0.167636238158 -505.160960652883 0.481860197372 -505.648252772684 -0.487292119801 -505.701139807360 -0.052887034676 -505.701420945617 -0.000281138256 -505.701479253969 -0.000058308352 -505.701481854987 -0.000002601018 -505.701570983808 -0.000089128821 -505.701571067516 -0.000000083708 -505.701571046782 0.000000020734 -505.701571100420 -0.000000053638 -505.701571102687 -0.000000002267 -505.701571102746 -0.000000000059 -505.701571102758 -0.000000000011 -505.701571103 16 5.034027858802e+02 -2.613987573847e+03 8.856544768382e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.22688403e-01 8.03648807e-01 6.68171784e-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 8 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 0.008491637 -0.053998596 -0.051546888 0.000707723 -0.008472700 0.003353728 0.001113001 0.006064098 -0.003910717 -0.001936622 -0.004955227 -0.001459668 -0.002944727 0.006207097 -0.003461612 -0.005145997 -0.005886618 0.001451751 -0.006882808 0.001434309 0.000108771 -0.013235893 0.052468682 0.053853353 0.009246520 0.001225066 -0.003136290 0.000956108 -0.001732741 0.001381749 -0.000256546 0.000364014 0.000121286 0.005703384 0.001444698 0.001120064 0.001911796 0.000271217 -0.004118472 -0.000430329 -0.001472792 0.000800296 0.001350680 0.001851434 0.000185944 0.000909238 -0.000533086 0.001349930 0.000372755 0.002217607 0.001239977 -0.000149550 0.000886935 -0.000899735 0.000581110 -0.000347948 0.002244701 0.000606616 0.001896220 0.001657844 -0.000743981 -0.000808658 0.000087703 -0.001339409 0.000674370 0.000470734 0.001254669 -0.000725593 -0.001290680 -0.001644627 -0.000719615 0.000724609 -0.002318889 0.000573410 0.000530273 -0.000028070 0.001867230 0.001212173 0.000060505 0.001158380 0.000399596 -0.000680365 0.001369491 -0.000448077 -0.000604117 -0.001063486 0.001009113 -0.001020575 0.002388279 -0.006034702 0.005947362 0.002750720 0.002686993 0.000149401 -0.006396197 0.000316251 0.053998596 0.011257702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -505.707721850332 -505.707727722741 -0.000005872409 -505.707727083620 0.000000639120 -505.707727780799 -0.000000697179 -505.707727800355 -0.000000019556 -505.707727800493 -0.000000000138 -505.707727800499 -0.000000000005 -505.707727800 7 5.029401976385e+02 -2.597665349593e+03 8.777816267115e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.748126 -9.979363 -9.905916 -9.902539 -9.898817 -9.892986 -9.890048 -9.888740 -9.888659 -9.886938 -9.886855 -9.878623 -0.943092 -0.754614 -0.722275 -0.686368 -0.667257 -0.660217 -0.592161 -0.551310 -0.545599 -0.516116 -0.493888 -0.464543 -0.425011 -0.420618 -0.410983 -0.392124 -0.388667 -0.378386 -0.375174 -0.360312 -0.346826 -0.338478 -0.331679 -0.325455 -0.312984 -0.300853 -0.298585 -0.292267 -0.291043 -0.285185 -0.276460 -0.273591 -0.265750 -0.258002 -0.190824 -0.057362 0.075758 0.084833 0.091765 0.100739 0.106571 0.111088 0.116022 0.122052 0.133745 0.140013 0.146283 0.152418 0.158901 0.171211 0.171790 0.175840 0.181013 0.182848 0.185006 0.191991 0.199053 0.201948 0.204605 0.207826 0.211613 0.221907 0.228221 0.235072 0.237546 0.243965 0.247054 0.268948 0.278738 0.282525 0.288904 0.306412 0.315167 0.317501 0.320269 0.327329 0.331337 0.354152 0.360820 0.366304 0.375781 0.381090 0.402782 0.409108 0.429114 0.441350 0.444451 0.461432 0.468239 0.481133 0.490713 0.502944 0.518018 0.526249 0.533040 0.552114 0.568566 0.604351 0.688419 0.705143 0.706786 0.789627 0.801234 0.809766 0.855172 0.872286 0.902187 0.923317 0.947901 0.950873 0.967570 0.977574 0.989136 1.009911 1.025879 1.046180 1.075096 1.088252 1.089334 1.106856 1.109421 1.113492 1.134493 1.148018 1.171967 1.185416 1.193072 1.207665 1.220506 1.229614 1.297363 1.385363 1.422964 1.454453 1.493458 1.713133 22.426590 22.525644 22.549308 22.599135 22.610919 22.631648 22.662506 22.667663 22.674712 22.692909 22.697097 41.558723 29.116863 15.955746 15.956780 15.955632 15.957974 15.958333 15.958957 15.959187 15.957740 15.958068 15.957639 15.957666 2.629984 1.338187 1.373340 1.440240 1.401634 1.409760 1.445066 1.440048 1.368977 1.266031 1.173195 1.468816 1.017122 1.019249 1.138633 1.025509 1.021690 1.038261 1.103983 1.630308 1.251076 1.240142 1.145938 1.371380 1.257568 1.235544 1.221160 1.524106 1.326748 1.245171 1.043586 1.147567 1.401868 1.388183 2.269445 2.047975 1.049962 0.999682 1.105821 0.954954 1.044092 1.066575 1.018102 1.189424 1.092391 1.062061 0.883327 1.168585 1.179977 1.363806 1.335599 1.348774 1.002612 1.157838 1.325637 1.323377 1.427545 1.212576 1.255350 1.281113 1.159280 1.294539 1.161162 1.289001 1.468535 1.566807 1.335721 1.423628 1.286126 1.168907 1.457496 1.353927 1.469326 1.736710 1.424648 1.515777 1.666405 1.603108 1.444659 1.449432 1.408489 1.388101 1.777511 2.332527 2.707534 1.824373 2.458568 2.334392 2.396900 2.621232 2.414103 2.305398 2.524293 2.199599 1.800944 2.291597 2.245249 1.969204 1.715959 1.675235 2.055649 1.998187 2.358343 2.640083 2.974909 3.021041 2.749875 2.926167 3.048607 3.074086 3.082737 3.051071 3.091617 2.993467 2.578865 2.884369 2.909050 2.639498 2.686001 2.649753 2.569319 2.620325 2.599554 2.653113 2.739918 2.628929 2.637089 2.677305 2.669045 2.660317 2.661787 2.732704 2.817631 2.978896 2.865029 5.149040 57.419355 57.418969 57.413153 57.410380 57.408385 57.403243 57.377808 57.370186 57.377432 57.385917 57.384875 105.843533 5.029401976385D+02 PT1131.300S Sat Jan 6 08:46:45 2018 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 O 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 -0.162615 -0.121159 -0.449152 -0.448943 -0.397596 -0.406555 -0.391092 0.141000 -0.538967 -0.348361 -0.348069 -0.707663 0.210936 0.219198 0.202231 0.204291 0.227647 0.203873 0.194834 0.193472 0.202914 0.201222 0.197058 0.232696 0.235391 0.219421 0.203356 0.190528 0.191509 0.214812 0.217551 0.216232 0.00000 -9.89299 -9.89005 -9.88874 -9.88866 -9.88694 -9.88686 -9.87862 -0.94309 -0.75461 -0.72227 -0.68637 -0.66726 -0.66022 -0.59216 -0.55131 -0.54560 -0.51612 -0.49389 -0.46454 -0.42501 -0.42062 -0.41098 -0.39212 -0.38867 -0.37839 -0.37517 -0.36031 -0.34683 -0.33848 -0.33168 -0.32546 -0.31298 -0.30085 -0.29859 -0.29227 -0.29104 -0.28518 -0.27646 -0.27359 -0.26575 -0.25800 -0.19082 -0.05736 0.07576 0.08483 0.09177 0.10074 0.10657 0.11109 0.11602 0.12205 0.13375 0.14001 0.14628 0.15242 0.15890 0.17121 0.17179 0.17584 0.18101 0.18285 0.18501 0.19199 0.19905 0.20195 0.20460 0.20783 0.21161 0.22191 0.22822 0.23507 0.23755 0.24397 0.24705 0.26895 0.27874 0.28253 0.28890 0.30641 0.31517 0.31750 0.32027 0.32733 0.33134 0.35415 0.36082 0.36630 0.37578 0.38109 0.40278 0.40911 0.42911 0.44135 0.44445 0.46143 0.46824 0.48113 0.49071 0.50294 0.51802 0.52625 0.53304 0.55211 0.56857 0.60435 0.68842 0.70514 0.70679 0.78963 0.80123 0.80977 0.85517 0.87229 0.90219 0.92332 0.94790 0.95087 0.96757 0.97757 0.98914 1.00991 1.02588 1.04618 1.07510 1.08825 1.08933 1.10686 1.10942 1.11349 1.13449 1.14802 1.17197 1.18542 1.19307 1.20766 1.22051 1.22961 1.29736 1.38536 1.42296 1.45445 1.49346 1.71313 22.42659 22.52564 22.54931 22.59913 22.61092 22.63165 22.66251 22.66766 22.67471 22.69291 22.69710 41.55872 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74813 -9.97936 -9.90592 -9.90254 -9.89882 -9.89299 -9.89005 -9.88874 -9.88866 -9.88694 -9.88686 -9.87862 -0.94309 -0.75461 -0.72227 -0.68637 -0.66726 -0.66022 -0.59216 -0.55131 -0.54560 -0.51612 -0.49389 -0.46454 -0.42501 -0.42062 -0.41098 -0.39212 -0.38867 -0.37839 -0.37517 -0.36031 -0.34683 -0.33848 -0.33168 -0.32546 -0.31298 -0.30085 -0.29859 -0.29227 -0.29104 -0.28518 -0.27646 -0.27359 -0.26575 -0.25800 -0.19082 -0.05736 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-16.3994 0.8002 -3.6305 -6.1917 -2.7836 -1.2640 -5.6647 1.6916 3.2197 -2.9413 -4312.8267 -490.0145 -261.4345 -17.1064 15.5741 -13.7335 2.3362 3.4247 7.0959 -787.3191 -759.3596 -129.3597 3.1970 3.9984 -5.0795 0 -505.7077278 7.021E-9 1.041E-5 2.37202,-2.0467578,-0.3252621,0.8709939,1.3186028,-2.6234917 C01 [X(C11H20O1)] -0.24013 0.8643541 0.7338396 @ 0.000003140 -0.000027880 -0.000001858 -0.000043409 -0.000007828 0.000025713 0.000007425 0.000019273 -0.000008215 0.000008391 -0.000000840 -0.000006111 0.000002102 0.000009338 -0.000006670 -0.000009728 -0.000001507 -0.000001773 -0.000000097 0.000006084 -0.000001969 0.000004039 -0.000001947 -0.000019130 -0.000001853 0.000055306 0.000018546 0.000016396 -0.000012034 -0.000008272 -0.000002326 -0.000006666 0.000000297 -0.000003167 -0.000003999 0.000008695 0.000012692 -0.000003651 -0.000000879 -0.000000513 -0.000000162 -0.000002109 0.000000675 0.000002051 0.000001384 -0.000001048 0.000005432 -0.000004969 -0.000003896 0.000006228 -0.000001425 0.000002755 0.000003803 -0.000002756 0.000003555 0.000000394 0.000000297 0.000001817 0.000003877 -0.000003899 -0.000002725 0.000005146 -0.000005968 0.000001755 0.000006499 -0.000002397 0.000003627 0.000005691 -0.000005214 0.000001358 -0.000023353 -0.000002827 0.000001358 -0.000012647 0.000002510 -0.000003772 -0.000001790 0.000006311 -0.000003952 0.000002391 0.000003965 0.000002251 -0.000002975 0.000003757 -0.000002644 -0.000005958 0.000006295 0.000002859 -0.000003681 -0.000001491 0.000002858 -0.000004648 0.000007123 0.000000075 -0.000009950 0.000003039 148.1171 AuxInfo=1/0/N:12,11,10,7,5,6,3,4,9,2,8,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:32O1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000228846 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,11,10,7,5,6,3,4,9,2,8,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:32O1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13216.inp" -scrdir="/scratch/" chk=000228846-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228846 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 16 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 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 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 (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| 0.000140 0.000037 0.045371 0.018190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.052152e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 711.2357676671 160 368 160 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,11,10,7,5,6,3,4,9,2,8,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:32O1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.442394 0.000000 3.223433 1.564554 0.000000 2.907132 1.548885 2.556033 0.000000 4.609877 2.567178 1.546454 2.986000 0.000000 4.393186 2.560464 2.984186 1.546511 2.550545 0.000000 4.872334 3.002356 2.553836 2.559114 1.546576 1.547283 0.000000 1.261815 1.534433 2.513168 2.563013 3.898487 3.932347 4.406517 0.000000 2.444798 2.608663 3.402603 3.882387 4.758568 5.116513 5.558730 1.530714 0.000000 2.870807 3.970576 4.590273 5.122849 6.061122 6.476073 6.869242 2.585145 1.539605 0.000000 4.397174 5.169431 5.744939 6.417413 7.125379 7.681715 8.073728 3.953165 2.567231 1.545053 0.000000 5.311440 6.503148 7.002715 7.681266 8.449905 9.022912 9.383463 5.155172 3.945182 2.570370 1.544119 0.000000 3.291747 1.111237 2.173532 2.187687 2.808384 2.827259 3.384946 2.161570 2.642732 4.165981 5.102858 6.560012 0.000000 2.986607 2.182917 1.108382 2.815079 2.183631 3.378562 2.824395 2.716524 3.819048 4.741272 6.041327 7.135513 3.081986 0.000000 3.593885 2.209108 1.108035 3.520869 2.190669 3.994114 3.515034 2.744137 3.142942 4.227992 5.190648 6.438387 2.504165 1.783857 0.000000 3.103011 2.187115 3.518550 1.107402 3.990062 2.190973 3.518669 2.822415 3.980178 5.169609 6.396476 7.648096 2.518621 3.825257 4.366667 0.000000 2.614678 2.168673 2.825517 1.106772 3.403407 2.191859 2.853145 2.749774 4.248430 5.254506 6.683322 7.801377 3.089095 2.632076 3.831823 1.774157 0.000000 5.319275 3.525441 2.183341 3.991143 1.107476 3.513487 2.192573 4.692069 5.483834 6.666675 7.694871 8.948312 3.813931 2.507607 2.517584 5.038494 4.231498 0.000000 5.155156 2.841791 2.182191 3.397118 1.109897 2.832022 2.181431 4.233047 4.827846 6.240039 7.126199 8.541861 2.628584 3.097162 2.508274 4.222177 4.082081 1.780565 0.000000 4.963801 2.845986 3.406887 2.183568 2.834211 1.110306 2.179406 4.276657 5.207592 6.672533 7.717664 9.144840 2.661047 4.071413 4.242046 2.503383 3.102642 3.844038 2.663859 0.000000 4.993446 3.515839 3.985378 2.184246 3.512135 1.107239 2.191588 4.738390 6.008475 7.301658 8.560005 9.856853 3.837871 4.197683 5.038259 2.525759 2.510434 4.357346 3.843584 1.779021 0.000000 5.972076 4.005323 3.514424 3.518775 2.190653 2.192260 1.107237 5.462710 6.540718 7.897937 9.042622 10.389435 4.206472 3.836238 4.356788 4.359029 3.864195 2.536304 2.502339 2.496629 2.538140 0.000000 4.786980 3.415804 2.830059 2.840917 2.179271 2.180635 1.109583 4.592644 5.894718 7.050302 8.367497 9.567353 4.071281 2.648442 3.835680 3.849205 2.687526 2.501480 3.093143 3.092080 2.499868 1.780799 0.000000 3.074080 2.918199 4.018252 4.003654 5.182839 5.178461 5.861165 2.138761 1.112899 2.189604 2.802643 4.249391 2.615072 4.589333 3.865673 3.836899 4.560015 6.030396 5.072497 5.079951 6.023819 6.775971 6.332781 0.000000 3.224759 2.730320 3.109351 4.218042 4.357095 5.210213 5.414694 2.157670 1.110608 2.198432 2.827231 4.261660 2.566698 3.697722 2.539153 4.506422 4.682114 4.965938 4.301788 5.209465 6.212905 6.318144 5.841767 1.762317 0.000000 2.697932 4.296298 5.126536 5.173768 6.601466 6.640486 7.200775 2.798128 2.170566 1.106496 2.187731 2.814914 4.594728 5.165380 4.967645 5.052785 5.193152 7.280850 6.851060 6.901992 7.339653 8.260773 7.306990 2.551518 3.103205 0.000000 2.900043 4.193089 4.472410 5.368415 5.996321 6.691084 6.868391 2.835971 2.172884 1.107827 2.184340 2.797094 4.581997 4.420170 4.038045 5.603091 5.332369 6.447534 6.317985 7.019270 7.523587 7.914549 6.915502 3.100109 2.551435 1.765273 0.000000 4.881043 5.242500 5.589677 6.638951 6.879291 7.759762 7.992475 4.241453 2.791318 2.182242 1.109736 2.180749 5.071959 5.980089 4.859785 6.747358 6.981313 7.351175 6.794582 7.732667 8.720907 8.900889 8.348639 3.109121 2.594204 3.101071 2.548557 0.000000 4.767378 5.341793 6.142795 6.496482 7.432610 7.733361 8.298019 4.226944 2.803363 2.180649 1.109628 2.181592 5.103965 6.563467 5.674263 6.310328 6.885925 8.111634 7.315664 7.646121 8.578320 9.229773 8.691195 2.579673 3.158141 2.540016 3.098005 1.775419 0.000000 5.371993 6.674932 6.956530 7.885075 8.431460 9.213436 9.415747 5.323202 4.262775 2.835194 2.197195 1.106263 6.859770 6.960922 6.340265 7.985878 7.895760 8.812094 8.622602 9.432088 10.059757 10.433213 9.504413 4.808635 4.475431 3.176131 2.608959 2.545749 3.107417 0.000000 6.349197 7.362021 7.851645 8.587552 9.244477 9.880675 10.243649 6.090848 4.765484 3.535393 2.204756 1.105512 7.299436 8.065509 7.212501 8.526268 8.783848 9.729338 9.242389 9.917408 10.743970 11.215207 10.492971 4.934178 4.952622 3.830867 3.817004 2.528705 2.529268 1.787682 0.000000 5.268354 6.754292 7.411223 7.765456 8.891817 9.191852 9.678533 5.311996 4.271335 2.833982 2.197438 1.106168 6.884538 7.471014 6.988090 7.618851 7.811435 9.459796 9.042045 9.361844 9.936435 10.717453 9.808774 4.483641 4.826847 2.627497 3.150105 3.107002 2.547750 1.784828 1.787652 0.000000 C11H20O 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 0 148.1171 AuxInfo=1/0/N:12,11,10,7,5,6,3,4,9,2,8,1/E:(5,6)(7,8)/CRV:11.3,12.1/rA:32O1CCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s1s2;s8;s9;s10;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4684108 0.3289820 0.3123046 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= 6328 NPrTT= 31188 LenC2= 5804 LenP2D= 19373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.72D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.360617000445 -505.483258199750 -0.122641199304 -505.613520561149 -0.130262361400 -504.773637326402 0.839883234748 -505.609710146575 -0.836072820173 -505.707338563741 -0.097628417166 -505.707385292569 -0.000046728828 -505.707509185205 -0.000123892635 -505.707512905407 -0.000003720202 -505.707738697300 -0.000225791893 -505.707738839350 -0.000000142050 -505.707738845273 -0.000000005923 -505.707739053025 -0.000000207752 -505.707739057017 -0.000000003992 -505.707739057304 -0.000000000287 -505.707739057312 -0.000000000008 -505.707739057305 0.000000000006 -505.707739057 17 5.029401825415e+02 -2.597665319810e+03 8.777816305436e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049498. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.36D-15 1.01D-09 XBig12= 1.05D+02 3.08D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 1.78D+01 9.36D-01. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 2.39D-02 1.67D-02. 96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 9.48D-06 3.10D-04. 38 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 2.40D-10 1.28D-06. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 6.44D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 425 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.925 -0.964 107.581 -0.721 2.303 100.838 182.594 -3.987 184.985 -0.948 17.617 185.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1314.100S Sat Jan 6 08:52:26 2018 -18.74812 -9.97936 -9.90591 -9.90254 -9.89882 -9.89299 -9.89005 -9.88874 -9.88866 -9.88694 -9.88686 -9.87862 -0.94309 -0.75462 -0.72227 -0.68637 -0.66725 -0.66022 -0.59216 -0.55131 -0.54560 -0.51611 -0.49389 -0.46455 -0.42501 -0.42062 -0.41098 -0.39212 -0.38866 -0.37839 -0.37517 -0.36031 -0.34683 -0.33848 -0.33167 -0.32545 -0.31298 -0.30085 -0.29859 -0.29227 -0.29104 -0.28518 -0.27646 -0.27359 -0.26575 -0.25800 -0.19082 -0.05736 0.07576 0.08483 0.09176 0.10074 0.10658 0.11109 0.11603 0.12205 0.13375 0.14002 0.14629 0.15242 0.15890 0.17121 0.17179 0.17584 0.18101 0.18285 0.18501 0.19199 0.19905 0.20195 0.20461 0.20783 0.21161 0.22191 0.22822 0.23508 0.23755 0.24397 0.24706 0.26895 0.27874 0.28253 0.28891 0.30641 0.31517 0.31750 0.32027 0.32733 0.33135 0.35416 0.36083 0.36632 0.37578 0.38108 0.40278 0.40911 0.42912 0.44135 0.44445 0.46144 0.46824 0.48114 0.49072 0.50295 0.51803 0.52626 0.53305 0.55211 0.56859 0.60435 0.68843 0.70516 0.70677 0.78964 0.80123 0.80976 0.85517 0.87229 0.90220 0.92332 0.94789 0.95087 0.96757 0.97758 0.98914 1.00992 1.02588 1.04618 1.07511 1.08825 1.08934 1.10686 1.10942 1.11349 1.13449 1.14802 1.17196 1.18542 1.19307 1.20767 1.22052 1.22962 1.29736 1.38536 1.42296 1.45446 1.49345 1.71314 22.42659 22.52564 22.54931 22.59913 22.61092 22.63165 22.66251 22.66766 22.67471 22.69291 22.69709 41.55872 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 O 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 -0.204213 -0.119357 -0.438915 -0.441589 -0.391441 -0.398786 -0.385805 0.150463 -0.525091 -0.342812 -0.345696 -0.695100 0.206824 0.218913 0.200036 0.202566 0.227679 0.203473 0.190918 0.189587 0.202104 0.200319 0.194369 0.230112 0.231313 0.219141 0.201494 0.189443 0.190619 0.211549 0.214619 0.213267 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.204213 0.087466 -0.019966 -0.011344 0.002950 -0.007096 0.008883 0.150463 -0.063666 0.077823 0.034366 -0.055665 0.00000 -2.34033972e-01 8.11592967e-01 7.93651982e-01 1.45924963e+02 -9.64225322e-01 1.07580712e+02 -7.20799250e-01 2.30304836e+00 1.00837717e+02 -19.6977 -0.9993 -0.0002 0.0004 0.0007 10.2847 25.2101 39.6824 64.4944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5329 39.3187 64.4248 69.4715 113.7441 129.7717 179.6031 220.0982 230.0927 232.9231 260.2817 304.5663 344.9824 399.2733 428.6522 468.7213 503.0461 548.8074 683.2567 721.6755 776.1451 787.1819 789.9667 834.2980 872.2491 883.8868 886.6593 902.9795 908.2424 928.0850 988.1488 1026.5806 1041.5295 1052.4404 1060.0493 1062.1583 1082.9208 1094.8644 1111.5783 1125.1857 1145.2284 1179.1865 1201.5078 1234.2474 1253.3090 1255.8262 1261.6733 1270.5709 1285.1221 1289.1977 1305.0951 1320.4715 1329.6684 1335.1852 1342.7408 1346.2002 1353.8852 1358.4180 1391.2564 1427.7209 1461.9122 1462.7205 1464.9362 1465.4923 1471.5859 1474.5589 1477.0225 1479.1166 1487.0580 1622.4636 2944.4739 2959.8400 2960.8400 2963.6827 2965.1382 2969.5696 2973.8772 2973.9429 2986.9333 2989.1370 2992.3843 3004.6668 3023.9924 3028.2264 3033.1177 3040.3006 3052.0158 3052.7153 3071.4924 3072.8803 4.2139 1.5659 3.2077 3.4354 2.2435 2.8535 2.9191 2.0714 1.2046 2.3198 3.0325 4.0561 2.1538 2.5714 3.0202 2.8120 1.5757 2.2023 4.2893 1.1285 2.0010 1.5400 1.4437 2.6218 1.7092 2.9943 1.7161 1.6859 1.4356 1.6012 3.0122 3.0505 1.8761 1.5452 1.4231 1.4034 2.0157 1.4945 2.2894 2.4684 2.3319 1.5125 1.4949 1.3574 1.3162 1.3895 1.2726 1.1963 1.0883 1.2130 1.3020 1.3178 1.5564 1.3668 1.4918 1.5822 1.5507 1.7254 1.2176 1.0932 1.0865 1.0871 1.0864 1.0730 1.0832 1.0672 1.0422 1.0923 1.0770 8.1966 1.0628 1.0779 1.0618 1.0630 1.0613 1.0634 1.0611 1.0363 1.0619 1.0797 1.0763 1.0994 1.0984 1.0942 1.1031 1.1037 1.1021 1.1023 1.1007 1.0995 0.0015 0.0014 0.0078 0.0098 0.0171 0.0283 0.0555 0.0591 0.0376 0.0742 0.1210 0.2217 0.1510 0.2415 0.3270 0.3640 0.2349 0.3908 1.1798 0.3463 0.7102 0.5622 0.5308 1.0752 0.7662 1.3783 0.7949 0.8099 0.6977 0.8126 1.7329 1.8941 1.1991 1.0084 0.9422 0.9328 1.3927 1.0555 1.6666 1.8413 1.8019 1.2391 1.2715 1.2183 1.2181 1.2911 1.1935 1.1378 1.0590 1.1878 1.3066 1.3538 1.6213 1.4357 1.5847 1.6894 1.6748 1.8759 1.3886 1.3129 1.3681 1.3704 1.3736 1.3578 1.3821 1.3671 1.3396 1.4080 1.4032 12.7126 5.4288 5.5635 5.4842 5.5009 5.4977 5.5250 5.5290 5.4001 5.5820 5.6837 5.6781 5.8477 5.9180 5.9117 5.9791 6.0108 6.0486 6.0525 6.1180 6.1169 0.7579 0.0767 1.4911 1.3311 0.7302 2.2721 1.5373 0.1767 0.0643 0.0225 0.3230 7.5778 0.6260 1.9749 0.3389 0.5967 1.5769 0.1186 8.2166 10.6291 0.3004 0.1423 0.0279 4.4203 2.9434 6.6292 14.5818 4.8925 1.7902 2.4161 34.2158 1.7397 2.5910 0.6435 4.6570 2.3028 1.0078 1.2769 0.2836 19.2655 34.7344 2.2612 0.3573 5.4116 5.9093 22.5295 1.7425 0.4555 4.7530 15.6553 6.7712 0.1935 32.5828 0.3495 3.4286 7.6466 4.6661 16.5055 13.7276 20.8192 2.9087 7.1461 11.1524 2.6402 19.9639 3.9183 12.3848 3.9479 17.5155 88.6937 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