Gaussian 09 GINC-KIMIK2072 CBGUSER 000213579 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:18,15,17,16,10,12,7,8,11,6,5,13,9,14,4,2,3,1/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:37OOO1NC3C3CC3C3CC3CC3C3CC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s6;s2s5;s7;s6;s6;s1s9s11;s3s4s5;s10;s12;s1;s16;s7;s7;s8;s10;s10;s11;s12;s12;s4;s15;s15;s15;s16;s2;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8560.inp" -scrdir="/scratch/" chk=000213579.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213579 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 12 12 12 15 15 15 16 16 17 17 17 18 18 13 17 9 32 14 7 14 27 8 9 14 8 11 12 10 19 20 21 13 15 22 23 13 24 16 25 26 28 29 30 18 31 33 34 35 36 37 1.3736 1.4517 1.3534 1.0523 1.2447 1.4841 1.3828 1.0156 1.4131 1.4049 1.4844 1.3887 1.412 1.5052 1.536 1.1193 1.1129 1.0893 1.4352 1.525 1.1096 1.1094 1.3906 1.0905 1.5024 1.1136 1.1123 1.0963 1.0974 1.0952 1.3311 1.0925 1.095 1.0956 1.0951 1.0804 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 7 7 14 8 8 9 8 8 11 4 4 4 10 10 19 5 5 6 2 2 5 7 7 7 15 15 22 6 6 13 6 6 6 16 16 25 1 1 9 3 3 4 10 10 10 28 28 29 12 12 18 1 1 1 33 33 34 16 16 36 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 17 32 14 27 27 9 14 14 11 12 12 10 19 20 19 20 20 6 21 21 5 13 13 15 22 23 22 23 23 13 24 24 16 25 26 25 26 26 9 11 11 4 5 5 28 29 30 29 30 30 18 31 31 33 34 35 34 35 35 36 37 37 118.4025 111.7898 121.164 116.6435 121.5042 119.4165 122.4874 118.0961 119.9213 120.3057 119.7704 111.7447 108.9238 108.2814 109.9447 110.9262 106.8708 121.0203 119.7875 119.1921 123.7599 116.8229 119.4172 113.0867 108.5276 109.8856 109.656 110.0442 105.339 120.1905 120.881 118.9285 111.9947 110.9478 109.2104 108.4034 111.3926 104.6535 126.7808 113.1854 120.0337 119.4527 121.1454 119.3816 111.8211 110.9544 112.0616 107.1538 107.6198 106.9615 123.5489 114.5201 121.9256 110.1177 101.577 110.1238 111.9126 110.8416 111.9125 123.0962 124.0992 112.8033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 13 32 32 14 14 14 27 27 27 7 7 27 27 9 9 14 14 8 8 14 14 8 8 9 9 11 11 12 12 8 8 12 12 8 8 8 11 11 11 4 4 4 19 19 19 20 20 20 2 2 5 5 7 7 7 22 22 22 23 23 23 6 6 24 24 6 6 25 25 26 26 12 12 31 31 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 16 16 16 16 13 13 17 17 17 9 9 7 7 7 7 7 7 14 14 14 14 8 8 8 8 9 9 9 9 14 14 14 14 8 8 8 8 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 18 18 18 18 9 11 33 34 35 5 13 10 19 20 10 19 20 3 5 3 5 6 21 6 21 2 13 2 13 3 4 3 4 5 21 5 21 13 24 13 24 16 25 26 16 25 26 15 22 23 15 22 23 15 22 23 1 11 1 11 28 29 30 28 29 30 28 29 30 1 9 1 9 18 31 18 31 18 31 36 37 36 37 0.1186 -179.9296 -61.3389 179.9279 61.1922 0.0448 179.9819 112.2075 -9.4588 -125.3311 -58.4224 179.9112 64.039 4.9831 -176.6344 175.1557 -6.4618 -0.1716 179.9335 179.7508 -0.1441 -179.8545 0.2098 0.2197 -179.716 -179.7833 1.8623 0.1401 -178.2143 -0.0234 179.8721 179.3908 -0.7136 0.1791 -179.7744 -179.2383 0.8081 59.4515 -179.2692 -64.4195 -121.1333 0.146 114.9956 73.2677 -164.8283 -50.1262 -165.6567 -43.7527 70.9493 -47.6683 74.2357 -171.0622 -0.0485 -179.9973 179.8915 -0.0573 56.2378 175.811 -64.6992 -65.031 54.5422 174.032 179.5442 -60.8826 58.6072 179.9066 -0.138 -0.1389 179.8165 -139.7732 41.0572 97.4917 -81.6779 -17.1333 163.6971 -178.6745 0.8836 0.4353 179.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 222 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9457 LenP2D= 30071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.53D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00151 0.00292 0.00296 0.00350 0.00388 0.00587 0.00783 0.01095 0.01501 0.01662 0.01720 0.01793 0.01956 0.01996 0.02053 0.02078 0.02151 0.02264 0.02437 0.02984 0.03232 0.03569 0.04386 0.04645 0.04825 0.04857 0.05329 0.05427 0.05570 0.06311 0.08507 0.09217 0.10015 0.10122 0.10626 0.11473 0.12046 0.12794 0.13364 0.15063 0.15411 0.15771 0.15912 0.15975 0.15990 0.16005 0.16054 0.16092 0.16161 0.16376 0.16677 0.20600 0.20885 0.21468 0.21671 0.21973 0.22114 0.23271 0.23732 0.23945 0.24564 0.24895 0.25707 0.27912 0.29577 0.30294 0.31600 0.31964 0.32142 0.32247 0.32362 0.32413 0.32641 0.32924 0.32957 0.33933 0.34060 0.34122 0.34174 0.34235 0.34429 0.34475 0.34730 0.34816 0.34951 0.35805 0.36021 0.36690 0.37015 0.38387 0.38641 0.39874 0.43416 0.44106 0.45332 0.45851 0.47503 0.48499 0.50275 0.60023 0.62085 0.69660 0.73608 1.52425 RFO step: Lambda=-1.09426821D-07. 1 2 3 0.00197951 0.00000314 0.00000000 0.00000156 0.00000008 0.00000008 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 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 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 2.64569 2.79698 2.60768 1.98279 2.46117 2.78850 2.59200 1.92610 2.68813 2.71746 2.81255 2.65873 2.68070 2.89248 2.92558 2.08414 2.09211 2.07291 2.70757 2.91689 2.09385 2.08998 2.66046 2.07068 2.86721 2.09505 2.09518 2.09211 2.08757 2.09035 2.56494 2.08070 2.09225 2.07997 2.07880 2.07100 2.07420 2.08128 1.84759 2.13508 2.06792 2.07884 2.09000 2.14702 2.04591 2.06549 2.11468 2.10280 1.97866 1.86705 1.88619 1.91426 1.92083 1.89443 2.11860 2.11370 2.05081 2.12395 2.08567 2.07344 1.98518 1.87754 1.89495 1.91482 1.92378 1.86309 2.13058 2.10826 2.04431 1.98788 1.89371 1.91683 1.90345 1.90233 1.85494 2.16892 2.02418 2.08743 2.08656 2.10471 2.09192 1.94216 1.93637 1.94479 1.87806 1.88736 1.87210 2.18276 2.01658 2.08384 1.92349 1.82251 1.93757 1.91780 1.91713 1.94359 2.12382 2.12073 2.03855 -0.74786 2.47257 -1.03612 -3.09490 1.09197 -0.00005 -3.12392 1.65856 -0.45375 -2.49058 -1.42690 2.74397 0.70714 0.00883 -3.13406 3.09395 -0.04894 -0.01202 3.11565 -3.12858 -0.00091 -3.08401 0.03998 0.03398 -3.12522 3.07568 -0.06460 -0.04147 3.10143 -0.01831 3.13672 3.10062 -0.02753 0.02079 -3.12838 -3.09831 0.03571 0.71062 2.83402 -1.42846 -2.45411 -0.33071 1.68999 1.08976 -3.06894 -1.05886 -3.10792 -0.98343 1.02665 -1.02492 1.09957 3.10965 0.02664 3.08671 -3.09775 -0.03768 1.00945 3.09994 -1.09854 -1.09421 0.99628 3.08099 -3.14096 -1.05047 1.03424 3.07413 0.00746 -0.06015 -3.12682 -2.14243 1.00354 2.02276 -1.11445 0.00458 -3.13263 -3.11916 0.00750 0.01789 -3.13863 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00002 0.00005 0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00011 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00007 0.00008 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00001 0.00005 -0.00006 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00004 -0.00001 0.00008 0.00006 0.00001 0.00001 0.00001 0.00002 0.00005 0.00001 0.00000 0.00003 0.00006 -0.00003 -0.00003 -0.00001 0.00000 0.00006 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00004 -0.00002 0.00000 0.00002 0.00002 0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00004 0.00005 0.00007 0.00000 -0.00002 0.00000 0.00003 0.00003 -0.00006 -0.00001 0.00001 -0.00001 -0.00004 0.00006 -0.00002 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00004 0.00006 -0.00007 0.00010 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00029 0.00029 -0.00009 -0.00010 -0.00007 0.00010 0.00017 0.00053 0.00047 0.00044 0.00096 0.00090 0.00087 0.00003 0.00005 -0.00040 -0.00038 -0.00001 -0.00016 0.00001 -0.00015 0.00009 0.00002 0.00008 0.00001 -0.00024 -0.00025 -0.00022 -0.00024 -0.00003 0.00012 -0.00008 0.00007 0.00005 0.00000 0.00009 0.00005 -0.00011 -0.00007 -0.00009 -0.00016 -0.00011 -0.00014 -0.00017 -0.00002 -0.00005 -0.00009 0.00005 0.00002 -0.00008 0.00007 0.00004 -0.00007 -0.00007 -0.00001 -0.00001 0.00004 0.00005 0.00009 -0.00008 -0.00008 -0.00004 -0.00010 -0.00009 -0.00005 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00008 -0.00001 0.00008 0.00002 0.00004 0.00009 0.00000 -0.00002 0.00001 0.00000 -0.00007 0.00002 0.00012 0.00009 -0.00005 0.00002 -0.00003 0.00011 -0.00003 -0.00003 0.00002 -0.00007 0.00000 -0.00009 -0.00002 -0.00001 0.00000 -0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00028 -0.00015 0.00011 -0.00009 -0.00007 0.00004 -0.00008 0.00006 0.00004 0.00011 -0.00015 0.00001 -0.00022 0.00008 0.00021 -0.00020 0.00011 -0.00004 0.00000 0.00004 0.00008 -0.00005 -0.00003 -0.00017 0.00000 0.00010 -0.00001 0.00014 -0.00005 0.00001 -0.00004 0.00003 0.00000 -0.00006 -0.00006 -0.00004 0.00010 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0.00010 0.00017 0.00017 -0.00216 -0.00221 -0.00223 -0.00223 -0.00228 -0.00229 0.00033 0.00035 0.00031 0.00028 0.00030 0.00026 0.00044 0.00047 0.00043 -0.00004 0.00036 -0.00027 0.00013 -0.00014 0.00003 0.00002 -0.00014 0.00003 0.00003 -0.00017 -0.00001 -0.00001 0.00009 -0.00028 0.00009 -0.00027 0.00109 0.00096 0.00119 0.00105 0.00106 0.00092 -0.00023 0.00010 -0.00009 0.00024 2.64574 2.79694 2.60765 1.98295 2.46125 2.78854 2.59210 1.92611 2.68813 2.71751 2.81257 2.65867 2.68075 2.89266 2.92565 2.08407 2.09211 2.07288 2.70774 2.91687 2.09382 2.09003 2.66037 2.07069 2.86716 2.09501 2.09516 2.09213 2.08755 2.09040 2.56492 2.08072 2.09224 2.08000 2.07881 2.07102 2.07422 2.08162 1.84752 2.13519 2.06780 2.07877 2.09006 2.14698 2.04590 2.06552 2.11480 2.10264 1.97863 1.86689 1.88625 1.91451 1.92059 1.89456 2.11856 2.11370 2.05085 2.12403 2.08567 2.07336 1.98497 1.87760 1.89497 1.91492 1.92389 1.86302 2.13062 2.10820 2.04435 1.98788 1.89363 1.91675 1.90345 1.90243 1.85500 2.16899 2.02415 2.08742 2.08667 2.10472 2.09179 1.94211 1.93657 1.94482 1.87812 1.88724 1.87198 2.18281 2.01660 2.08377 1.92361 1.82245 1.93756 1.91777 1.91715 1.94355 2.12387 2.12073 2.03850 -0.74705 2.47300 -1.03562 -3.09438 1.09258 0.00041 -3.12369 1.65919 -0.45331 -2.49023 -1.42456 2.74612 0.70920 0.00931 -3.13365 3.09271 -0.05025 -0.01239 3.11490 -3.12942 -0.00214 -3.08406 0.04017 0.03438 -3.12458 3.07486 -0.06535 -0.04276 3.10022 -0.01810 3.13731 3.10077 -0.02701 0.02090 -3.12828 -3.09813 0.03588 0.70846 2.83181 -1.43069 -2.45634 -0.33299 1.68770 1.09009 -3.06859 -1.05855 -3.10764 -0.98313 1.02691 -1.02448 1.10003 3.11007 0.02660 3.08707 -3.09802 -0.03755 1.00931 3.09997 -1.09851 -1.09435 0.99631 3.08102 -3.14113 -1.05047 1.03423 3.07421 0.00718 -0.06006 -3.12710 -2.14134 1.00450 2.02395 -1.11340 0.00564 -3.13170 -3.11939 0.00760 0.01780 -3.13839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000019 0.009496 0.001980 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.184555e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 12 12 12 15 15 15 16 16 17 17 17 18 18 13 17 9 32 14 7 14 27 8 9 14 8 11 12 10 19 20 21 13 15 22 23 13 24 16 25 26 28 29 30 18 31 33 34 35 36 37 1.4 1.4801 1.3799 1.0492 1.3024 1.4756 1.3716 1.0193 1.4225 1.438 1.4883 1.4069 1.4186 1.5306 1.5481 1.1029 1.1071 1.0969 1.4328 1.5435 1.108 1.106 1.4079 1.0958 1.5173 1.1087 1.1087 1.1071 1.1047 1.1062 1.3573 1.1011 1.1072 1.1007 1.1001 1.0959 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 9 7 7 14 8 8 9 8 8 11 4 4 4 10 10 19 5 5 6 2 2 5 7 7 7 15 15 22 6 6 13 6 6 6 16 16 25 1 1 9 3 3 4 10 10 10 28 28 29 12 12 18 1 1 1 33 33 34 16 16 36 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 17 32 14 27 27 9 14 14 11 12 12 10 19 20 19 20 20 6 21 21 5 13 13 15 22 23 22 23 23 13 24 24 16 25 26 25 26 26 9 11 11 4 5 5 28 29 30 29 30 30 18 31 31 33 34 35 34 35 35 36 37 37 119.2485 105.8593 122.3313 118.483 119.109 119.748 123.0154 117.222 118.3438 121.162 120.4814 113.3686 106.9742 108.0706 109.6789 110.0553 108.5426 121.3867 121.1062 117.5026 121.6932 119.5 118.7991 113.7426 107.5752 108.5725 109.7112 110.2243 106.7473 122.0735 120.7945 117.1306 113.8971 108.5015 109.826 109.0596 108.9955 106.2802 124.2698 115.9771 119.6009 119.5509 120.591 119.858 111.2776 110.9459 111.428 107.6052 108.1379 107.2635 125.0629 115.5417 119.395 110.208 104.4223 111.0148 109.8819 109.8436 111.3595 121.6858 121.5086 116.8004 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 13 13 13 32 32 14 14 14 27 27 27 7 7 27 27 9 9 14 14 8 8 14 14 8 8 9 9 11 11 12 12 8 8 12 12 8 8 8 11 11 11 4 4 4 19 19 19 20 20 20 2 2 5 5 7 7 7 22 22 22 23 23 23 6 6 24 24 6 6 25 25 26 26 12 12 31 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 16 16 16 13 13 17 17 17 9 9 7 7 7 7 7 7 14 14 14 14 8 8 8 8 9 9 9 9 14 14 14 14 8 8 8 8 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 18 18 18 9 11 33 34 35 5 13 10 19 20 10 19 20 3 5 3 5 6 21 6 21 2 13 2 13 3 4 3 4 5 21 5 21 13 24 13 24 16 25 26 16 25 26 15 22 23 15 22 23 15 22 23 1 11 1 11 28 29 30 28 29 30 28 29 30 1 9 1 9 18 31 18 31 18 31 36 37 36 -42.8491 141.668 -59.3655 -177.3247 62.5654 -0.0026 -178.9874 95.0286 -25.9982 -142.6996 -81.7554 157.2178 40.5164 0.5058 -179.5687 177.2704 -2.8041 -0.6889 178.5134 -179.2545 -0.0521 -176.7007 2.2909 1.9466 -179.0617 176.2232 -3.7016 -2.3763 177.699 -1.0493 179.7207 177.6526 -1.5774 1.1912 -179.243 -177.5198 2.0459 40.7158 162.3773 -81.8448 -140.61 -18.9484 96.8295 62.4385 -175.8375 -60.6683 -178.0706 -56.3465 58.8226 -58.7236 63.0005 178.1696 1.5261 176.8555 -177.4881 -2.1588 57.837 177.6134 -62.9416 -62.6935 57.0828 176.5278 -179.9638 -60.1874 59.2575 176.1344 0.4272 -3.4465 -179.1536 -122.7524 57.4988 115.8956 -63.8532 0.2624 -179.4864 -178.7149 0.4297 1.0249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:18,15,17,16,10,12,7,8,11,6,5,13,9,14,4,2,3,1/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:37OOO1NC3C3CC3C3CC3CC3C3CC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s6;s2s5;s7;s6;s6;s1s9s11;s3s4s5;s10;s12;s1;s16;s7;s7;s8;s10;s10;s11;s12;s12;s4;s15;s15;s15;s16;s2;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.870330 0.000000 5.193597 2.549286 0.000000 6.204427 4.243643 2.270202 0.000000 3.753595 2.432870 2.379898 2.475808 0.000000 3.625303 4.170563 4.818225 4.310591 2.438875 0.000000 7.485196 5.200389 2.770940 1.484122 3.854156 5.792484 0.000000 4.170735 3.698646 3.664823 2.922122 1.413115 1.388728 4.403895 0.000000 2.511400 1.353394 2.795263 3.735081 1.404943 2.819033 4.975842 2.433307 0.000000 8.332117 6.144041 3.813432 2.500236 4.736127 6.459066 1.536049 5.117125 5.878162 0.000000 2.307475 3.651557 5.044348 5.147159 2.821302 1.411974 6.601560 2.424545 2.447691 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0.90033 1.17882 1.03262 1.26906 0.37282 0.25956 0.51476 1.13236 0.85938 0.95469 0.86626 1.29673 1.05114 1.08371 0.47750 0.20802 0.41804 1.15914 0.83116 0.82187 0.72589 0.95344 0.98236 1.17700 0.12137 0.14598 0.48314 1.17419 0.81388 0.74132 0.44214 0.88541 0.92673 0.85077 -0.07168 -0.25832 0.25838 1.17433 0.81397 0.75256 0.36736 0.92204 0.90629 0.78298 -0.34429 -0.15983 0.20953 1.17433 0.81427 0.73071 0.63670 0.76828 0.94811 0.91068 0.05605 0.18804 0.12897 1.17427 0.81391 0.74065 0.57962 0.93489 0.91508 0.80237 0.18801 0.12258 0.25966 1.17433 0.81381 0.76447 0.35093 0.94693 0.79374 0.82959 0.12420 0.01479 0.20789 1.17429 0.81429 0.72690 0.59809 0.90968 0.87321 0.88093 0.16485 0.08016 0.13583 1.17431 0.81397 0.74829 0.56651 0.94275 0.91249 0.78820 0.22745 0.21036 0.24614 1.17421 0.81413 0.72282 0.71255 0.92481 0.88103 0.89910 0.24352 0.12944 0.14973 1.17436 0.81390 0.77278 0.28593 0.82347 0.91445 0.83030 -0.02629 -0.04207 0.20977 1.17447 0.81390 0.79020 0.20296 0.91153 0.85775 0.74737 0.06296 0.05488 0.15873 1.17422 0.81438 0.72685 0.66967 0.91705 0.87815 0.92701 0.21979 0.12761 0.23472 1.17448 0.81411 0.76417 0.42897 0.78814 0.89184 0.90356 0.15348 0.03919 0.06572 1.17435 0.81419 0.75459 0.67276 0.98434 0.67570 0.98210 0.17908 0.05259 0.20892 1.17440 0.81427 0.75431 0.57604 0.81361 0.89505 0.93288 0.25174 0.15116 0.25247 0.50137 0.23844 0.51173 0.27921 0.52216 0.27132 0.51204 0.28088 0.51067 0.26569 0.51372 0.21919 0.50839 0.26994 0.50837 0.27333 0.49913 0.18992 0.51413 0.26941 0.51345 0.25471 0.51660 0.27987 0.51690 0.23978 0.42190 0.16984 0.51493 0.24820 0.51867 0.26502 0.51489 0.24795 0.52016 0.26090 0.52060 0.25397 2.7873 -2.0033 -0.0219 3.4326 -98.7032 -106.4120 -108.1461 -4.7863 -0.4017 2.7214 5.7172 -1.9916 -3.7256 -4.7863 -0.4017 2.7214 57.7884 37.7322 76.2771 -17.1041 18.2672 21.8777 4.4841 7.1896 17.9047 -2.2735 -4511.0653 -3122.4498 -309.3330 82.7656 -93.7027 -40.0933 131.5671 -86.3905 90.9441 -1265.2108 -836.7978 -553.5678 42.8349 -4.5537 23.7842 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 0 230.15469999999988 AuxInfo=1/0/N:18,15,17,16,10,12,7,8,11,6,5,13,9,14,4,2,3,1/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:37OOO1NC3C3CC3C3CC3CC3C3CC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s6;s2s5;s7;s6;s6;s1s9s11;s3s4s5;s10;s12;s1;s16;s7;s7;s8;s10;s10;s11;s12;s12;s4;s15;s15;s15;s16;s2;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901145 0.000000 5.183675 2.488674 0.000000 6.225411 4.219456 2.310777 0.000000 3.785563 2.461124 2.425762 2.475721 0.000000 3.707413 4.248073 4.892225 4.353678 2.467317 0.000000 7.496426 5.165971 2.805473 1.475612 3.854838 5.828541 0.000000 4.229619 3.745585 3.729762 2.947281 1.422497 1.406941 4.421773 0.000000 2.504406 1.379925 2.813798 3.754115 1.438017 2.869201 4.992519 2.474138 0.000000 8.207428 5.865607 3.581908 2.527141 4.694792 6.607732 1.548149 5.244831 5.757432 0.000000 2.380935 3.709459 5.071294 5.158021 2.821571 1.418565 6.607774 2.426294 2.455135 7.366152 0.000000 4.935200 5.776833 6.268212 5.331978 3.874423 1.530635 6.762333 2.559499 4.398943 7.509918 2.560858 0.000000 1.400040 2.429864 4.246185 4.943892 2.471009 2.472925 6.284969 2.834581 1.432784 7.027670 1.407853 3.868622 0.000000 5.001981 2.848048 1.302395 1.371627 1.488339 3.846557 2.494735 2.558472 2.498223 3.409161 4.309107 5.117145 3.813396 0.000000 8.716935 6.735357 4.702900 3.106388 5.158602 6.598925 2.589129 5.332328 6.359126 1.543549 7.536032 7.241825 7.453845 4.174637 0.000000 6.125945 6.583903 6.630452 5.260255 4.402587 2.554699 6.573556 3.016278 5.228929 7.113149 3.774581 1.517261 4.955851 5.380316 6.549599 0.000000 1.480098 2.876776 5.301013 6.722243 4.460404 4.887807 7.843542 5.189072 3.067980 8.372530 3.652472 6.190580 2.485105 5.416347 8.989125 7.232602 0.000000 7.334665 7.582969 7.305307 5.611942 5.252139 3.658431 6.772369 3.858936 6.255747 7.343641 4.968631 2.551568 6.120984 6.009463 6.641184 1.357307 8.479583 0.000000 7.430293 4.861174 2.393620 2.084227 4.048372 6.258096 1.102881 4.878934 4.959154 2.182444 6.858446 7.334544 6.337495 2.581667 3.530490 7.334978 7.674560 7.614483 0.000000 8.240409 6.042749 3.747449 2.101564 4.524326 6.234781 1.107097 4.850245 5.760135 2.190423 7.156774 6.985548 6.981389 3.302624 2.837421 6.706713 8.716916 6.686405 1.794043 0.000000 5.324762 4.652502 4.107906 2.660820 2.199782 2.146656 4.050891 1.096936 3.477075 4.864969 3.409888 2.726595 3.931135 2.817120 4.744327 2.694819 6.270969 3.206524 4.700459 4.281368 0.000000 9.147115 6.656805 4.266567 3.449033 5.678747 7.665118 2.158797 6.285156 6.687066 1.108015 8.407031 8.566893 8.007360 4.306480 2.182642 8.163471 9.249850 8.318667 2.461596 2.513608 5.888189 0.000000 7.692050 5.293075 3.179434 2.778732 4.471997 6.514700 2.170400 5.213589 5.330481 1.105972 7.094953 7.555849 6.611045 3.235321 2.187695 7.258747 7.689874 7.679082 2.492261 3.091718 5.042750 1.776820 0.000000 2.537532 4.569149 6.134141 6.238369 3.916953 2.191940 7.694616 3.429211 3.431054 8.433352 1.095758 2.782040 2.142361 5.403994 8.540519 4.096713 3.852491 5.308200 7.952492 8.220898 4.324359 9.483983 8.148932 0.000000 4.858754 6.217849 7.038785 6.302318 4.613716 2.156138 7.752186 3.432505 4.866033 8.434609 2.634219 1.108652 4.036484 5.962086 8.150080 2.151693 6.114964 3.227948 8.295682 8.037131 3.758247 9.511534 8.392927 2.411911 0.000000 5.397018 6.203344 6.615651 5.617754 4.306681 2.173306 7.002680 3.020386 4.863859 7.919888 3.127753 1.108719 4.376263 5.469906 7.711245 2.150917 6.756211 2.658624 7.531647 7.091315 3.058649 8.926465 8.073671 3.298002 1.774130 0.000000 6.399575 4.794490 3.223559 1.019250 2.639491 3.937655 2.156578 2.576802 4.057956 3.015239 4.968431 4.678599 5.037747 2.068922 3.094638 4.425389 7.051578 4.659901 2.978753 2.406282 1.955025 3.979276 3.404315 5.998808 5.695433 4.952823 0.000000 9.375992 7.451440 5.348327 3.467005 5.688563 6.958048 2.848486 5.694433 6.992979 2.201920 8.023922 7.440312 8.059255 4.723328 1.107097 6.660741 9.772990 6.527966 3.844824 2.648406 4.939220 2.557891 3.114537 9.017374 8.409126 7.786586 3.279159 0.000000 9.415357 7.431850 5.462823 4.118731 6.019470 7.434504 3.543578 6.225868 7.128354 2.195914 8.317114 8.064069 8.202942 5.060142 1.104697 7.292343 9.568297 7.407532 4.361485 3.837049 5.686256 2.515744 2.542218 9.294408 8.910798 8.612456 4.143380 1.784889 0.000000 7.982546 6.280382 4.548851 2.843082 4.515996 5.700815 2.889800 4.522527 5.733133 2.203109 6.665022 6.287306 6.697447 3.803108 1.106164 5.550204 8.322304 5.731517 3.890700 3.243964 3.939212 3.111482 2.544339 7.628012 7.152048 6.836367 2.603755 1.792130 1.780235 0.000000 6.148599 6.563072 6.622100 5.324252 4.482659 2.876480 6.602232 3.247181 5.257049 6.916162 3.936785 2.225988 5.008657 5.418046 6.255587 1.101059 7.088971 2.126423 7.400792 6.853474 3.014846 7.990516 6.955000 4.268232 2.590169 3.115271 4.535934 6.490787 6.870384 5.188090 0.000000 3.925425 1.049247 1.520013 3.551305 2.431610 4.656089 4.298499 3.846375 1.948450 5.000313 4.402808 6.161870 3.273834 2.225873 6.011512 6.802049 3.886406 7.682229 3.893599 5.211645 4.571266 5.717711 4.443377 5.362560 6.745337 6.555368 4.287292 6.721314 6.711962 5.693756 6.779567 0.000000 2.132753 3.244774 5.437040 6.722840 4.553339 4.927784 7.836606 5.216446 3.311746 8.176565 3.789682 6.183448 2.786297 5.487899 8.674799 7.054671 1.107169 8.348285 7.767339 8.757191 6.253884 9.083109 7.427228 3.992653 6.064804 6.902420 7.008088 9.520980 9.155833 7.960657 6.746577 4.150290 0.000000 2.052727 3.855719 6.323191 7.786373 5.489700 5.697400 8.908251 6.144374 4.086003 9.462285 4.360607 6.893038 3.342944 6.472800 10.089656 8.023111 1.100675 9.283708 8.702864 9.767666 7.237461 10.325962 8.772272 4.323958 6.688732 7.406600 8.105025 10.869151 10.664535 9.416275 7.908015 4.866111 1.807258 0.000000 2.137423 2.218896 4.643372 6.351549 4.296412 5.252162 7.335327 5.279476 2.890056 7.884025 4.171823 6.673655 2.817349 4.995166 8.665199 7.668519 1.100055 8.848987 7.034799 8.240824 6.326358 8.680219 7.175441 4.584349 6.759815 7.181843 6.826268 9.462054 9.247771 8.113953 7.553829 3.151216 1.806327 1.817582 0.000000 8.210556 8.303868 7.821621 5.959737 5.927873 4.557984 6.978132 4.601048 7.013544 7.366541 5.873219 3.548725 6.971761 6.525226 6.458748 2.146156 9.271794 1.095924 7.914921 6.836300 3.832093 8.301497 7.757741 6.237295 4.146831 3.751746 4.964307 6.270017 7.122885 5.566350 2.473586 8.326345 9.049045 10.112178 9.624431 0.000000 7.612818 7.880997 7.592497 5.900570 5.570771 3.973555 7.030822 4.188890 6.566072 7.783475 5.263141 2.819262 6.423798 6.309959 7.188034 2.145759 8.857146 1.097621 7.811441 6.826569 3.531271 8.709240 8.199921 5.572172 3.532200 2.465671 4.967728 6.970149 8.037789 6.369294 3.114340 7.975161 8.854011 9.622560 9.194426 1.868306 0.000000 0.4092082 0.2852622 0.1784915 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10731 NPrTT= 54391 LenC2= 9470 LenP2D= 30068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.43D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -823.853375147234 -823.982777007117 -0.129401859882 -824.120231853005 -0.137454845888 -823.184075886599 0.936155966405 -824.117602019466 -0.933526132867 -824.221929636796 -0.104327617330 -824.222802909995 -0.000873273199 -824.223265597016 -0.000462687022 -824.223315807712 -0.000050210695 -824.223321305746 -0.000005498034 -824.223390810910 -0.000069505165 -824.223390990310 -0.000000179400 -824.223391087478 -0.000000097168 -824.223391249489 -0.000000162011 -824.223391263605 -0.000000014117 -824.223391264515 -0.000000000910 -824.223391264568 -0.000000000052 -824.223391264598 -0.000000000030 -824.223391265 18 8.209595234541e+02 -4.527236192388e+03 1.579974032284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09662307e+00 -7.88156138e-01 -8.63226753e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003845403 -0.000234509 0.000331587 0.026253681 0.038656152 0.000330115 0.004883268 0.066578233 0.004392654 0.006288416 0.007806141 0.001623821 0.012018417 -0.009882090 -0.000601090 -0.012960832 -0.004882372 -0.001859995 -0.003841194 0.008807582 -0.004853270 0.008311067 0.002769764 -0.000041866 -0.016225691 -0.006850873 0.000718026 0.004406469 0.007290718 0.004596596 0.009781432 -0.009953755 -0.001209524 -0.009105991 -0.005466567 -0.009695245 0.004070634 -0.006157427 -0.000549829 -0.002515042 -0.054503835 -0.006233758 0.003682250 -0.004072532 0.003551538 -0.008352757 0.013143099 -0.002306726 -0.015246597 0.006676362 0.001425673 0.014146326 -0.020479423 0.004536079 -0.005273982 -0.011206473 0.000005058 0.000570594 -0.000028427 0.003313214 0.001446282 -0.005005503 -0.000468878 0.000008449 -0.000988607 -0.001805921 -0.000936773 0.000631597 -0.002573781 -0.002403312 0.000310186 0.000007753 0.001701724 0.004176099 0.000911685 0.001240656 -0.002827167 0.004007647 -0.002983513 -0.002371055 -0.001045068 0.003326774 -0.000148933 -0.005728419 0.002321208 -0.002011895 0.004196204 -0.006244982 -0.004978575 0.000127705 0.000606847 -0.000556459 0.005571382 -0.013455309 -0.018874172 0.000074003 -0.000322101 0.005619444 0.001329535 -0.003024373 0.007669094 0.000639264 -0.000471651 0.005759794 -0.000593428 0.003916664 -0.003093708 0.011667606 -0.001771656 -0.001319911 -0.013790348 0.066578233 0.011215987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -824.242528049949 -824.242541718214 -0.000013668265 -824.242539837024 0.000001881191 -824.242541986180 -0.000002149157 -824.242542051452 -0.000000065271 -824.242542055637 -0.000000004185 -824.242542056216 -0.000000000579 -824.242542056320 -0.000000000104 -824.242542056331 -0.000000000011 -824.242542056 9 8.201802482715e+02 -4.508452149895e+03 1.570996116129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339688. IVT= 163812 IEndB= 163812 NGot= 402653184 MDV= 117565117 LenX= 117565117 LenY= 117517152 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.776975 -18.765197 -18.753527 -14.040345 -10.018457 -9.971061 -9.960265 -9.940807 -9.927828 -9.925512 -9.916784 -9.914614 -9.911965 -9.909609 -9.905466 -9.903873 -9.899999 -9.894017 -0.973761 -0.953270 -0.936112 -0.857583 -0.783620 -0.730825 -0.718133 -0.693888 -0.678670 -0.638225 -0.618086 -0.617086 -0.587912 -0.560981 -0.538179 -0.527168 -0.502718 -0.490390 -0.462297 -0.455334 -0.439109 -0.425144 -0.420720 -0.406748 -0.404738 -0.396344 -0.394131 -0.386867 -0.378683 -0.373495 -0.364938 -0.362995 -0.358360 -0.342030 -0.333747 -0.325744 -0.313656 -0.312405 -0.311727 -0.302674 -0.301184 -0.289537 -0.276702 -0.249934 -0.236434 -0.231119 -0.221474 -0.208460 -0.179171 -0.076930 -0.032576 -0.025812 0.010349 0.036267 0.049654 0.082815 0.096750 0.099942 0.103151 0.107434 0.110475 0.116354 0.119887 0.122962 0.134295 0.137812 0.144756 0.150055 0.155782 0.162969 0.164804 0.169881 0.175509 0.183724 0.189120 0.194088 0.194892 0.198284 0.201221 0.206476 0.218076 0.234387 0.235586 0.235690 0.250725 0.254911 0.259452 0.266387 0.269886 0.273990 0.277117 0.284317 0.287445 0.290876 0.299059 0.308175 0.308851 0.313534 0.316680 0.326897 0.328336 0.345724 0.348284 0.356335 0.365877 0.368958 0.379999 0.390048 0.398839 0.405143 0.410937 0.417864 0.420767 0.435236 0.445306 0.448672 0.452230 0.456543 0.469747 0.492528 0.507688 0.515033 0.524631 0.542698 0.550156 0.566220 0.577264 0.587777 0.607231 0.629518 0.638596 0.644230 0.665312 0.687361 0.728990 0.739567 0.749454 0.763449 0.781764 0.806251 0.821235 0.837814 0.851668 0.876608 0.885189 0.889879 0.897445 0.909698 0.943143 0.952950 0.967676 0.979046 0.989197 1.013765 1.031518 1.034903 1.048569 1.055314 1.072352 1.074023 1.083414 1.096051 1.109075 1.116594 1.121454 1.140972 1.158315 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13231 0.85942 0.94176 0.90495 1.13457 1.06293 1.23305 0.36139 0.23284 0.42885 1.13229 0.85944 0.94350 0.90570 1.17301 1.03470 1.25001 0.33717 0.29010 0.50649 1.13244 0.85931 0.95600 0.89496 1.28594 1.01663 1.09592 0.47741 0.22346 0.43987 1.15913 0.83116 0.82295 0.71819 0.96194 0.98724 1.16730 0.11541 0.14932 0.47213 1.17422 0.81391 0.73934 0.46931 0.87549 0.91797 0.84929 -0.06808 -0.26588 0.26892 1.17437 0.81400 0.75182 0.38878 0.91355 0.89382 0.78268 -0.34897 -0.14452 0.20397 1.17433 0.81427 0.73391 0.62745 0.76149 0.95668 0.91325 0.06022 0.20255 0.12202 1.17431 0.81390 0.74100 0.60938 0.92958 0.91332 0.78818 0.19308 0.11408 0.25922 1.17441 0.81383 0.76499 0.38321 0.93911 0.79288 0.80541 0.10246 0.02888 0.20231 1.17431 0.81430 0.72731 0.60310 0.91013 0.88341 0.86007 0.16587 0.12032 0.08921 1.17436 0.81396 0.74884 0.58515 0.94156 0.90794 0.77501 0.22451 0.20433 0.24629 1.17423 0.81415 0.72316 0.70973 0.90942 0.86804 0.91452 0.20435 0.12646 0.18966 1.17440 0.81396 0.76741 0.32168 0.82465 0.88897 0.83386 -0.03792 -0.05366 0.21538 1.17452 0.81393 0.78704 0.23789 0.90833 0.83953 0.74070 0.06516 0.03389 0.16972 1.17426 0.81441 0.72495 0.68026 0.91778 0.87715 0.90806 0.23400 0.15424 0.20213 1.17451 0.81412 0.76254 0.44892 0.80445 0.84892 0.90764 0.11555 0.06716 0.08831 1.17437 0.81431 0.74942 0.68972 0.98796 0.75651 0.88235 0.20305 0.10293 0.15774 1.17446 0.81430 0.75467 0.59096 0.83082 0.85858 0.91897 0.24349 0.18035 0.22832 0.50873 0.23099 0.51404 0.27696 0.51711 0.27710 0.51253 0.28127 0.51203 0.25519 0.51145 0.22891 0.50968 0.27008 0.50925 0.26508 0.49642 0.18421 0.51041 0.28344 0.51049 0.26034 0.51103 0.27494 0.51444 0.25328 0.43205 0.17659 0.51301 0.27859 0.51451 0.25995 0.50701 0.21539 0.51268 0.27156 0.51245 0.26606 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.292094 -0.432408 -0.381948 -0.384765 0.225496 0.570502 -0.366164 -0.536052 -0.007488 -0.348013 -0.621964 -0.633723 0.251271 0.229281 -0.687246 -0.032128 -0.518376 -0.594920 0.260276 0.209001 0.205790 0.206192 0.232776 0.259642 0.220241 0.225677 0.319374 0.206153 0.229172 0.214024 0.232279 0.391360 0.208400 0.225539 0.277602 0.215756 0.221485 0.00000 1.09958677e+00 -1.28839052e+00 5.28561882e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7949 -3.2748 1.3435 4.5100 -97.8311 -108.5702 -109.0942 -4.2259 -4.9249 6.7088 7.3340 -3.4050 -3.9290 -4.2259 -4.9249 6.7088 45.2726 38.8450 102.3836 -15.8827 11.9738 42.4416 3.1845 5.0349 37.2828 -9.5095 -4362.2041 -3208.5811 -442.3253 37.6732 -174.3689 -115.8868 112.1052 -94.7261 57.2705 -1236.8276 -838.1387 -585.2080 66.8003 -37.5418 21.2445 0 -824.2425421 4.772E-9 1.597E-5 5.4526638,-2.5315466,-2.9211172,-3.1418271,-3.6615499,4.9878372 C01 [X(C14H19N1O3)] 1.0995868 -1.2883905 0.5285619 @ 0.000025025 0.000021690 0.000028782 -0.000014994 0.000020239 0.000003144 0.000013913 0.000002877 -0.000011245 -0.000008500 0.000001474 -0.000034327 -0.000011703 -0.000033437 -0.000011886 0.000024735 0.000045544 0.000004691 0.000018876 -0.000024515 -0.000010484 0.000010405 -0.000006184 0.000014979 0.000047137 0.000004014 -0.000010241 0.000010400 0.000003311 0.000017671 0.000001082 0.000020262 -0.000001136 -0.000019618 -0.000051764 -0.000002524 -0.000051515 -0.000025834 -0.000025428 0.000001951 0.000022491 0.000028661 0.000028439 0.000021170 -0.000005851 -0.000002896 0.000004949 -0.000021266 -0.000011912 0.000001956 -0.000003899 -0.000014672 0.000008937 0.000006182 -0.000029064 -0.000014012 0.000001459 0.000022406 -0.000004696 0.000009453 -0.000003290 0.000006862 -0.000023404 -0.000004380 -0.000005386 -0.000001306 0.000004363 0.000003162 0.000001805 0.000000714 -0.000002148 0.000003641 0.000006840 0.000010367 0.000008194 -0.000004716 0.000007708 0.000002147 0.000003073 0.000002885 0.000022428 -0.000004466 -0.000007264 -0.000007881 -0.000015690 -0.000021173 -0.000003831 -0.000003077 -0.000011824 0.000008541 -0.000003101 -0.000004103 0.000000871 -0.000007195 -0.000000818 0.000006143 -0.000003041 0.000004527 0.000005139 -0.000002748 -0.000007945 0.000006259 -0.000008180 0.000000701 0.000002345 -0.000000802 0.000002055 -0.000010778 0.000006202 0.000003922 0.000002952 230.15469999999988 AuxInfo=1/0/N:18,15,17,16,10,12,7,8,11,6,5,13,9,14,4,2,3,1/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:37OOO1NC3C3CC3C3CC3CC3C3CC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s6;s2s5;s7;s6;s6;s1s9s11;s3s4s5;s10;s12;s1;s16;s7;s7;s8;s10;s10;s11;s12;s12;s4;s15;s15;s15;s16;s2;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000213579 EM64L-G09RevD.01 16-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:18,15,17,16,10,12,7,8,11,6,5,13,9,14,4,2,3,1/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:37OOO1NC3C3CC3C3CC3CC3C3CC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s6;s2s5;s7;s6;s6;s1s9s11;s3s4s5;s10;s12;s1;s16;s7;s7;s8;s10;s10;s11;s12;s12;s4;s15;s15;s15;s16;s2;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8801.inp" -scrdir="/scratch/" chk=000213579-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213579 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000213 0.000054 0.089561 0.028417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.461944e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1293.0332291826 218 508 218 67 67 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 37 37 37 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 0 230.15469999999988 AuxInfo=1/0/N:18,15,17,16,10,12,7,8,11,6,5,13,9,14,4,2,3,1/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:37OOO1NC3C3CC3C3CC3CC3C3CC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s6;s2s5;s7;s6;s6;s1s9s11;s3s4s5;s10;s12;s1;s16;s7;s7;s8;s10;s10;s11;s12;s12;s4;s15;s15;s15;s16;s2;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901145 0.000000 5.183675 2.488674 0.000000 6.225411 4.219456 2.310777 0.000000 3.785564 2.461124 2.425762 2.475721 0.000000 3.707413 4.248073 4.892225 4.353678 2.467317 0.000000 7.496426 5.165972 2.805474 1.475612 3.854838 5.828541 0.000000 4.229621 3.745586 3.729762 2.947280 1.422497 1.406942 4.421773 0.000000 2.504406 1.379925 2.813798 3.754116 1.438018 2.869202 4.992519 2.474139 0.000000 8.207429 5.865606 3.581907 2.527141 4.694792 6.607733 1.548149 5.244830 5.757432 0.000000 2.380936 3.709459 5.071294 5.158020 2.821570 1.418565 6.607773 2.426295 2.455134 7.366151 0.000000 4.935200 5.776833 6.268212 5.331978 3.874423 1.530635 6.762333 2.559499 4.398943 7.509918 2.560858 0.000000 1.400041 2.429864 4.246186 4.943892 2.471010 2.472925 6.284970 2.834582 1.432784 7.027671 1.407853 3.868621 0.000000 5.001982 2.848048 1.302395 1.371628 1.488339 3.846557 2.494736 2.558472 2.498224 3.409161 4.309107 5.117145 3.813396 0.000000 8.716935 6.735356 4.702900 3.106388 5.158602 6.598925 2.589128 5.332327 6.359126 1.543550 7.536032 7.241825 7.453845 4.174637 0.000000 6.125945 6.583903 6.630452 5.260255 4.402586 2.554699 6.573556 3.016278 5.228929 7.113150 3.774581 1.517261 4.955851 5.380317 6.549599 0.000000 1.480098 2.876776 5.301013 6.722243 4.460405 4.887807 7.843542 5.189072 3.067980 8.372530 3.652472 6.190580 2.485105 5.416347 8.989124 7.232601 0.000000 7.334665 7.582970 7.305307 5.611943 5.252139 3.658432 6.772369 3.858936 6.255748 7.343642 4.968631 2.551568 6.120984 6.009463 6.641184 1.357308 8.479583 0.000000 7.430293 4.861173 2.393619 2.084227 4.048372 6.258096 1.102882 4.878933 4.959154 2.182443 6.858445 7.334544 6.337495 2.581666 3.530490 7.334977 7.674560 7.614483 0.000000 8.240409 6.042749 3.747449 2.101563 4.524326 6.234781 1.107096 4.850244 5.760135 2.190422 7.156773 6.985548 6.981389 3.302624 2.837421 6.706713 8.716916 6.686404 1.794043 0.000000 5.324763 4.652503 4.107907 2.660821 2.199782 2.146656 4.050891 1.096935 3.477076 4.864969 3.409888 2.726595 3.931136 2.817121 4.744327 2.694819 6.270970 3.206523 4.700459 4.281367 0.000000 9.147115 6.656805 4.266567 3.449033 5.678747 7.665119 2.158797 6.285155 6.687066 1.108015 8.407030 8.566893 8.007361 4.306480 2.182642 8.163471 9.249850 8.318667 2.461595 2.513608 5.888189 0.000000 7.692050 5.293075 3.179434 2.778732 4.471997 6.514700 2.170400 5.213589 5.330482 1.105972 7.094953 7.555849 6.611045 3.235321 2.187694 7.258747 7.689874 7.679082 2.492260 3.091718 5.042750 1.776820 0.000000 2.537532 4.569149 6.134141 6.238370 3.916953 2.191939 7.694616 3.429211 3.431054 8.433352 1.095758 2.782039 2.142361 5.403994 8.540519 4.096712 3.852491 5.308200 7.952491 8.220897 4.324359 9.483983 8.148932 0.000000 4.858754 6.217849 7.038785 6.302318 4.613716 2.156138 7.752185 3.432505 4.866033 8.434609 2.634218 1.108652 4.036483 5.962086 8.150079 2.151693 6.114963 3.227948 8.295681 8.037130 3.758247 9.511533 8.392926 2.411910 0.000000 5.397019 6.203344 6.615652 5.617754 4.306681 2.173306 7.002680 3.020386 4.863860 7.919888 3.127753 1.108720 4.376263 5.469907 7.711245 2.150916 6.756211 2.658624 7.531647 7.091314 3.058649 8.926465 8.073671 3.298002 1.774130 0.000000 6.399575 4.794490 3.223559 1.019250 2.639490 3.937656 2.156577 2.576802 4.057957 3.015238 4.968431 4.678599 5.037747 2.068922 3.094638 4.425390 7.051578 4.659902 2.978752 2.406281 1.955025 3.979276 3.404315 5.998808 5.695433 4.952824 0.000000 9.375992 7.451440 5.348327 3.467005 5.688563 6.958048 2.848486 5.694433 6.992980 2.201921 8.023921 7.440312 8.059256 4.723329 1.107097 6.660741 9.772990 6.527966 3.844824 2.648406 4.939220 2.557892 3.114537 9.017374 8.409126 7.786586 3.279159 0.000000 9.415357 7.431850 5.462822 4.118730 6.019469 7.434504 3.543577 6.225867 7.128354 2.195914 8.317113 8.064068 8.202942 5.060142 1.104696 7.292343 9.568296 7.407531 4.361484 3.837048 5.686255 2.515744 2.542218 9.294408 8.910797 8.612456 4.143380 1.784888 0.000000 7.982547 6.280382 4.548851 2.843082 4.515996 5.700815 2.889800 4.522527 5.733134 2.203110 6.665022 6.287306 6.697448 3.803109 1.106163 5.550205 8.322305 5.731517 3.890700 3.243964 3.939212 3.111482 2.544339 7.628012 7.152047 6.836367 2.603755 1.792130 1.780235 0.000000 6.148599 6.563072 6.622100 5.324252 4.482658 2.876480 6.602231 3.247181 5.257049 6.916162 3.936786 2.225989 5.008657 5.418047 6.255586 1.101060 7.088971 2.126424 7.400791 6.853473 3.014846 7.990516 6.954999 4.268232 2.590169 3.115272 4.535934 6.490787 6.870383 5.188089 0.000000 3.925425 1.049247 1.520013 3.551305 2.431610 4.656089 4.298499 3.846375 1.948449 5.000313 4.402807 6.161869 3.273834 2.225872 6.011511 6.802048 3.886406 7.682229 3.893599 5.211645 4.571266 5.717711 4.443377 5.362559 6.745336 6.555367 4.287292 6.721314 6.711962 5.693756 6.779566 0.000000 2.132752 3.244775 5.437040 6.722841 4.553339 4.927785 7.836606 5.216446 3.311746 8.176566 3.789682 6.183448 2.786297 5.487899 8.674799 7.054670 1.107169 8.348286 7.767339 8.757191 6.253884 9.083109 7.427229 3.992653 6.064803 6.902420 7.008088 9.520980 9.155832 7.960658 6.746577 4.150291 0.000000 2.052726 3.855718 6.323190 7.786373 5.489700 5.697399 8.908251 6.144374 4.086002 9.462284 4.360606 6.893037 3.342944 6.472800 10.089655 8.023110 1.100675 9.283708 8.702863 9.767666 7.237461 10.325961 8.772272 4.323957 6.688732 7.406600 8.105025 10.869151 10.664534 9.416275 7.908015 4.866110 1.807258 0.000000 2.137422 2.218895 4.643371 6.351548 4.296412 5.252162 7.335326 5.279476 2.890055 7.884024 4.171823 6.673654 2.817348 4.995165 8.665198 7.668518 1.100056 8.848987 7.034798 8.240823 6.326358 8.680218 7.175440 4.584349 6.759814 7.181843 6.826268 9.462054 9.247770 8.113954 7.553829 3.151216 1.806328 1.817582 0.000000 8.210556 8.303868 7.821620 5.959736 5.927872 4.557984 6.978131 4.601047 7.013544 7.366541 5.873219 3.548725 6.971761 6.525226 6.458748 2.146157 9.271794 1.095924 7.914921 6.836299 3.832093 8.301497 7.757741 6.237295 4.146831 3.751745 4.964307 6.270017 7.122885 5.566350 2.473586 8.326344 9.049044 10.112177 9.624430 0.000000 7.612818 7.880997 7.592497 5.900570 5.570771 3.973554 7.030822 4.188889 6.566072 7.783475 5.263140 2.819262 6.423798 6.309959 7.188034 2.145759 8.857146 1.097621 7.811440 6.826568 3.531270 8.709240 8.199921 5.572171 3.532200 2.465671 4.967729 6.970150 8.037789 6.369294 3.114341 7.975161 8.854011 9.622560 9.194425 1.868306 0.000000 C14H19NO3 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 0 230.15469999999988 AuxInfo=1/0/N:18,15,17,16,10,12,7,8,11,6,5,13,9,14,4,2,3,1/CRV:1.3,4.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:37OOO1NC3C3CC3C3CC3CC3C3CC3CC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5s6;s2s5;s7;s6;s6;s1s9s11;s3s4s5;s10;s12;s1;s16;s7;s7;s8;s10;s10;s11;s12;s12;s4;s15;s15;s15;s16;s2;s17;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4092082 0.2852622 0.1784915 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= 10731 NPrTT= 54391 LenC2= 9470 LenP2D= 30068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.43D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -823.891573307091 -824.008125819391 -0.116552512300 -824.108142580892 -0.100016761501 -823.361598621554 0.746543959338 -824.173564794555 -0.811966173002 -824.234823997578 -0.061259203023 -824.241354377251 -0.006530379673 -824.242226125893 -0.000871748642 -824.242263666072 -0.000037540179 -824.242277310940 -0.000013644868 -824.242522766456 -0.000245455517 -824.242522074269 0.000000692188 -824.242523233736 -0.000001159467 -824.242523354327 -0.000000120591 -824.242523379571 -0.000000025244 -824.242523381262 -0.000000001692 -824.242523381478 -0.000000000216 -824.242523381470 0.000000000007 -824.242523381493 -0.000000000023 -824.242523381 19 8.201803812767e+02 -4.508452254220e+03 1.570996120379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340052. IVT= 164176 IEndB= 164176 NGot= 402653184 MDV= 117564753 LenX= 117564753 LenY= 117516788 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= 23871 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290186752. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 4.44D+02 9.96D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.07D+02 3.08D+00. 111 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 5.83D-01 6.01D-02. 111 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.08D-04 9.40D-04. 64 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.89D-08 1.21D-05. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.94D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 8.42D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 515 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.781 -18.424 209.819 11.411 -6.887 106.456 389.188 -46.686 406.405 33.980 -17.672 169.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2443.800S 2017-11-16T22:53:55.000+01:00 -18.77697 -18.76519 -18.75352 -14.04035 -10.01846 -9.97106 -9.96026 -9.94081 -9.92783 -9.92551 -9.91679 -9.91462 -9.91196 -9.90961 -9.90547 -9.90387 -9.90000 -9.89401 -0.97376 -0.95327 -0.93611 -0.85758 -0.78362 -0.73083 -0.71813 -0.69389 -0.67867 -0.63823 -0.61809 -0.61709 -0.58791 -0.56098 -0.53818 -0.52717 -0.50272 -0.49039 -0.46230 -0.45534 -0.43911 -0.42514 -0.42072 -0.40675 -0.40474 -0.39634 -0.39413 -0.38687 -0.37868 -0.37349 -0.36494 -0.36300 -0.35836 -0.34203 -0.33375 -0.32574 -0.31366 -0.31241 -0.31173 -0.30267 -0.30118 -0.28954 -0.27670 -0.24993 -0.23643 -0.23112 -0.22147 -0.20846 -0.17917 -0.07693 -0.03258 -0.02581 0.01035 0.03626 0.04966 0.08282 0.09675 0.09994 0.10315 0.10742 0.11047 0.11635 0.11989 0.12296 0.13430 0.13782 0.14476 0.15006 0.15578 0.16296 0.16480 0.16989 0.17551 0.18374 0.18912 0.19409 0.19490 0.19829 0.20123 0.20648 0.21808 0.23439 0.23562 0.23571 0.25072 0.25491 0.25949 0.26640 0.26989 0.27401 0.27711 0.28430 0.28744 0.29085 0.29906 0.30817 0.30885 0.31354 0.31669 0.32693 0.32834 0.34575 0.34831 0.35634 0.36589 0.36894 0.38003 0.39005 0.39885 0.40514 0.41093 0.41787 0.42077 0.43524 0.44530 0.44869 0.45225 0.45654 0.46973 0.49254 0.50769 0.51502 0.52463 0.54270 0.55016 0.56621 0.57727 0.58778 0.60723 0.62952 0.63861 0.64424 0.66531 0.68736 0.72898 0.73956 0.74944 0.76346 0.78177 0.80625 0.82125 0.83783 0.85169 0.87662 0.88519 0.88988 0.89745 0.90970 0.94315 0.95294 0.96767 0.97905 0.98920 1.01376 1.03152 1.03491 1.04859 1.05532 1.07234 1.07402 1.08341 1.09606 1.10909 1.11660 1.12146 1.14099 1.15833 1.17019 1.18519 1.19225 1.19517 1.23262 1.25939 1.29619 1.34209 1.34812 1.38479 1.41111 1.46710 1.69465 1.75531 1.79420 22.26959 22.42932 22.49067 22.52660 22.53266 22.55882 22.59574 22.61954 22.64118 22.64858 22.67519 22.69929 22.72125 22.79955 31.49441 41.55194 41.56012 41.57095 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.292147 -0.432397 -0.381961 -0.384761 0.225386 0.570356 -0.366085 -0.535939 -0.007491 -0.348040 -0.622066 -0.633735 0.251535 0.229309 -0.687221 -0.032014 -0.518270 -0.595063 0.260272 0.208980 0.205738 0.206194 0.232773 0.259674 0.220251 0.225688 0.319330 0.206143 0.229169 0.214018 0.232265 0.391349 0.208368 0.225516 0.277581 0.215815 0.221481 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 O O O N C C C C C C C C C C C C C C -0.292147 -0.041049 -0.381961 -0.065431 0.225386 0.570356 0.103167 -0.330201 -0.007491 0.090927 -0.362392 -0.187796 0.251535 0.229309 -0.037891 0.200251 0.193195 -0.157768 0.00000 -1.23632273e+00 1.19825986e+00 4.29051885e-01 2.23781104e+02 -1.84239015e+01 2.09819470e+02 1.14111503e+01 -6.88736694e+00 1.06456496e+02 -2.9466 -0.0002 0.0007 0.0010 3.4640 6.5575 23.3616 34.8135 40.8187 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.7346 34.7993 40.7567 54.9828 61.3443 65.9010 94.8414 110.8592 120.5149 146.1958 159.7319 177.3352 229.7751 234.4449 238.8283 257.9350 295.6336 335.4212 357.9370 370.1569 388.0046 421.3987 436.1992 454.8258 470.2432 504.8928 531.8648 549.4216 592.8784 638.0615 667.0939 700.2714 730.7484 756.6613 764.4317 785.2792 846.7065 855.7513 865.7105 890.8093 900.3469 920.4788 935.5384 945.1243 950.0148 976.8109 997.2484 1015.4191 1030.6937 1089.3903 1100.2356 1113.8986 1113.9605 1130.7460 1138.0630 1159.7455 1193.7856 1217.2287 1233.4696 1246.7519 1269.9030 1280.4083 1284.7204 1292.8702 1318.1009 1341.5971 1355.6864 1360.4677 1391.5945 1402.6014 1412.4688 1424.5263 1437.6120 1452.8660 1454.4263 1457.0836 1462.3867 1465.3998 1480.7326 1481.3704 1487.7672 1517.8176 1561.2500 1609.3752 1640.0673 1653.7331 2594.5852 2967.5686 2973.3626 2979.4289 2990.8344 2999.7483 3017.3307 3044.2429 3072.3513 3076.6819 3080.8246 3086.1925 3092.4462 3094.1808 3115.8495 3136.5009 3145.6338 3194.0503 3578.7302 3.3702 3.3769 4.4476 3.8033 1.8634 3.1971 2.1838 2.2781 2.8448 2.5549 2.6130 3.3053 2.2355 1.8851 2.6965 3.5807 3.8251 3.5078 2.9243 2.8439 4.6889 4.2561 5.4108 3.8480 2.5294 2.9500 2.6312 1.6525 2.3777 4.0666 2.5154 5.8880 3.6957 1.7586 3.0516 3.8335 1.7286 2.5023 2.4494 1.9566 1.9066 1.5209 2.1511 2.3564 1.4629 1.0583 2.3047 1.1595 3.5474 2.9255 2.2135 1.2758 1.6595 1.8191 2.0678 1.4841 1.7061 1.4313 2.3179 1.2775 1.6058 1.4204 1.7997 1.3507 2.5240 1.4347 2.2781 1.3701 1.3018 2.9388 2.1068 1.2043 1.4091 1.2190 1.1097 1.1526 2.1419 1.0751 1.0553 1.0530 1.0555 2.1462 6.2671 3.7590 3.2350 4.6549 1.0737 1.0593 1.0363 1.0356 1.0619 1.0651 1.0999 1.0982 1.1003 1.0985 1.0648 1.1006 1.0956 1.0886 1.0899 1.1057 1.0917 1.1144 1.0771 0.0010 0.0024 0.0044 0.0068 0.0041 0.0082 0.0116 0.0165 0.0243 0.0322 0.0393 0.0612 0.0695 0.0610 0.0906 0.1404 0.1970 0.2325 0.2207 0.2296 0.4159 0.4453 0.6066 0.4690 0.3295 0.4431 0.4385 0.2939 0.4924 0.9755 0.6595 1.7012 1.1627 0.5932 1.0506 1.3928 0.7301 1.0797 1.0816 0.9148 0.9106 0.7592 1.1093 1.2402 0.7779 0.5949 1.3504 0.7044 2.2204 2.0456 1.5787 0.9326 1.2133 1.3703 1.5780 1.1761 1.4325 1.2495 2.0778 1.1699 1.5258 1.3720 1.7501 1.3302 2.5837 1.5214 2.4669 1.4941 1.4854 3.4064 2.4764 1.4399 1.7158 1.5161 1.3830 1.4418 2.6988 1.3603 1.3633 1.3615 1.3765 2.9131 9.0004 5.7364 5.1268 7.5006 4.2588 5.4966 5.3980 5.4166 5.5964 5.6470 5.9002 5.9965 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