Gaussian 09 GINC-KIMIK2030 CBGUSER 000284585 EM64L-G09RevD.01 29-Mar-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 236.13609999999989 0 1 AuxInfo=1/0/N:15,16,14,12,9,13,11,8,10,18,17,7,6,1,3,5,2,4/E:(1,2)/CRV:6.3,10.3,11.3,14.1,16.1,18.1/rA:36O1OOO1O1CCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s8s10;s6;s1s8s12;s6;s7;s7;s2s4s10;s3s5s11;s8;s9;s9;s10;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18917.inp" -scrdir="/scratch/" chk=000284585.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 000284585 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 16 13 17 35 18 36 17 18 9 10 12 14 8 9 15 16 11 13 19 20 21 11 17 22 18 23 13 24 25 26 27 28 29 30 31 32 33 34 1.2052 1.3753 0.996 1.3774 0.997 1.2095 1.2058 1.546 1.5716 1.5472 1.528 1.5686 1.5565 1.534 1.5373 1.544 1.5322 1.1141 1.1069 1.1048 1.5475 1.5097 1.1261 1.5163 1.1323 1.511 1.1094 1.1073 1.0972 1.0976 1.0962 1.095 1.1021 1.096 1.0959 1.0955 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 17 18 9 9 9 10 10 12 8 8 8 9 9 15 7 7 7 11 11 13 6 6 6 7 7 20 6 6 6 11 11 17 8 8 8 10 10 18 6 6 6 13 13 24 1 1 8 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 2 2 4 3 3 5 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 35 36 10 12 14 12 14 14 9 15 16 15 16 16 11 13 19 13 19 19 7 20 21 20 21 21 11 17 22 17 22 22 10 18 23 18 23 23 13 24 25 24 25 25 8 12 12 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 10 10 5 11 11 112.7921 112.5111 109.2129 109.0604 111.0849 106.6124 110.5204 110.2339 108.0639 110.0375 108.7371 110.4709 110.5493 108.9594 109.8364 107.4824 109.9204 108.7621 110.4431 110.3395 111.9153 109.8664 109.5642 110.1003 110.4652 104.6836 109.7792 111.1473 107.6145 109.6108 110.3517 108.3078 110.4957 109.6734 107.3729 113.3831 109.5535 106.1042 109.769 111.5189 111.1009 109.5534 110.043 104.7513 123.3381 124.2069 112.4513 112.2891 111.9146 111.6734 106.4269 107.0393 107.1536 112.0122 112.0591 111.3764 107.6004 107.0296 106.4456 111.3087 112.7405 111.5709 107.164 106.8485 106.879 119.5187 110.1296 130.3475 119.7144 112.0889 128.1967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 35 35 36 36 10 10 10 12 12 12 14 14 14 9 9 9 12 12 12 14 14 14 9 9 9 10 10 10 14 14 14 9 9 9 10 10 10 12 12 12 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 8 8 8 9 9 9 16 16 16 8 8 8 9 9 9 15 15 15 7 7 7 13 13 13 19 19 19 7 7 11 11 19 19 6 6 6 17 17 17 22 22 22 6 6 11 11 22 22 8 8 10 10 23 23 6 6 24 24 25 25 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 4 10 5 11 7 20 21 7 20 21 7 20 21 11 17 22 11 17 22 11 17 22 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 11 13 19 11 13 19 11 13 19 6 20 21 6 20 21 6 20 21 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 18 23 10 18 23 10 18 23 1 12 1 12 1 12 8 18 23 8 18 23 8 18 23 2 4 2 4 2 4 3 5 3 5 3 5 1 8 1 8 1 8 0.1421 -179.1937 1.9713 -178.0243 -58.8131 63.8189 178.3032 57.3372 179.9691 -65.5465 179.0315 -58.3366 56.1478 56.7997 -64.6352 176.9283 -60.9016 177.6636 59.227 179.2941 57.8593 -60.5773 -56.4309 -178.0323 65.5108 61.3709 -60.2305 -176.6874 -178.6397 59.7589 -56.698 58.8533 178.4792 -61.3907 -62.5394 57.0865 177.2166 179.8599 -60.5142 59.6159 58.8134 -59.3576 -179.4733 -61.885 179.944 59.8284 178.8469 60.6758 -59.4398 1.1319 -121.3669 123.5029 121.5594 -0.9394 -116.0696 -117.7565 119.7447 4.6146 -54.9357 66.111 -174.7685 -174.1747 -53.1281 65.9924 64.1967 -174.7566 -55.6361 177.7181 -61.8209 58.4598 -63.8029 56.6581 176.9388 57.7781 178.239 -61.4803 -61.0107 173.2846 58.4174 56.365 -69.3396 175.7931 177.5888 51.8841 -62.9831 -117.5262 61.7967 123.6104 -57.0667 2.3232 -178.3539 2.0809 125.6674 -116.0208 124.433 -111.9805 6.3313 -116.3689 7.2176 125.5294 -91.6548 89.1035 146.8119 -32.4297 26.3631 -152.8786 95.1216 -84.8735 -28.9139 151.0911 -149.2029 30.802 176.5585 -2.7575 -60.6702 120.0138 53.9876 -125.3284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9837 LenP2D= 33128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.05D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00278 0.00331 0.00375 0.00534 0.00549 0.00549 0.00643 0.01560 0.01990 0.02024 0.02247 0.02537 0.03410 0.03695 0.03855 0.04070 0.04252 0.04377 0.04553 0.04715 0.04835 0.04872 0.05089 0.05140 0.05307 0.05363 0.05437 0.05481 0.05548 0.05590 0.05625 0.05657 0.05665 0.05905 0.06069 0.07910 0.08184 0.08269 0.08478 0.09100 0.09217 0.09846 0.10687 0.11486 0.13585 0.14783 0.15873 0.15914 0.15985 0.16000 0.16000 0.16002 0.16004 0.16013 0.16034 0.16143 0.16258 0.16646 0.18326 0.22173 0.23194 0.24273 0.24363 0.24911 0.24995 0.25173 0.25287 0.25846 0.26573 0.27173 0.27417 0.28222 0.29027 0.29548 0.29686 0.30189 0.30443 0.30698 0.31310 0.31679 0.32238 0.32651 0.32860 0.32980 0.33172 0.33676 0.33945 0.34020 0.34058 0.34119 0.34145 0.34187 0.34227 0.34371 0.48090 0.48328 0.49522 0.49790 0.83140 1.00481 1.01934 RFO step: Lambda=-1.09538272D-07. 1 2 0.00083511 0.00000029 0.00000019 0.00000007 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.37428 2.64565 1.88340 2.65302 1.88056 2.36966 2.36048 2.94407 2.99528 2.93867 2.91499 2.98196 2.97644 2.93081 2.93534 2.97033 2.88628 2.08670 2.08906 2.09244 2.95908 2.86779 2.08337 2.87468 2.08402 2.89302 2.09199 2.09393 2.08818 2.08814 2.08967 2.09059 2.08623 2.09018 2.08934 2.08905 2.09017 1.90643 1.90917 1.91228 1.89751 1.93637 1.83611 1.95100 1.92741 1.87937 1.92847 1.89757 1.93467 1.93484 1.88887 1.91840 1.89170 1.92479 1.88236 1.92350 1.92236 1.96361 1.90682 1.88891 1.92023 1.91833 1.86297 1.91472 1.95225 1.86558 1.92713 1.92711 1.87585 1.92700 1.90363 1.86855 1.99892 1.91714 1.84261 1.93231 1.94652 1.92945 1.89714 1.89543 1.86082 2.16922 2.15795 1.95585 1.94861 1.94632 1.92071 1.87857 1.87908 1.88804 1.93981 1.96193 1.91238 1.89780 1.88046 1.86837 1.91855 1.96399 1.93891 1.87930 1.88488 1.87535 2.11949 1.94960 2.21408 2.12789 1.96838 2.18596 -0.01538 3.12054 0.04935 -3.04770 -1.06913 1.06885 3.09105 0.92878 3.06677 -1.19422 3.05157 -1.09362 0.92857 0.92071 -1.22396 3.01046 -1.11631 3.02221 0.97344 3.07459 0.92992 -1.11884 -1.01841 -3.13325 1.08284 1.02867 -1.08617 3.12992 3.13652 1.02168 -1.04541 0.93655 3.03883 -1.14902 -1.20365 0.89863 2.99396 3.04173 -1.13918 0.95616 0.97124 -1.08208 3.09545 -1.14397 3.08589 0.98024 3.06867 1.01535 -1.09030 0.10144 -2.02897 2.20763 2.21277 0.08236 -1.96423 -1.97228 2.18049 0.13390 -0.97143 1.16033 -3.04775 -3.05349 -0.92173 1.15338 1.10440 -3.04703 -0.97192 3.11203 -1.07676 1.02683 -1.10845 0.98594 3.08953 1.01674 3.11113 -1.06847 -1.11843 2.95380 0.96796 0.94069 -1.27027 3.02708 3.03978 0.82882 -1.15702 -2.10187 1.02082 2.10510 -1.05539 0.00530 3.12799 0.13102 2.28776 -1.92574 2.29047 -1.83597 0.23371 -1.92070 0.23604 2.30572 -1.65354 1.48200 2.49204 -0.65560 0.38905 -2.75859 1.59931 -1.49600 -0.56991 2.61797 -2.68120 0.50668 -3.11736 0.04299 -0.97358 2.18677 1.04442 -2.07842 0.00008 0.00004 0.00001 -0.00001 0.00001 0.00006 0.00008 -0.00001 -0.00007 0.00002 0.00000 -0.00009 0.00004 0.00001 0.00003 -0.00002 0.00005 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 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0.00009 0.00016 -0.00003 0.00001 0.00008 -0.00011 0.00018 0.00018 0.00001 -0.00005 -0.00006 -0.00022 0.00013 0.00012 -0.00005 -0.00055 -0.00058 -0.00051 -0.00041 -0.00043 -0.00036 -0.00052 -0.00054 -0.00047 0.00042 0.00037 0.00040 0.00043 0.00038 0.00041 0.00052 0.00048 0.00051 -0.00076 -0.00071 -0.00056 -0.00066 -0.00060 -0.00046 -0.00077 -0.00071 -0.00057 -0.00053 -0.00045 -0.00035 -0.00027 -0.00022 -0.00014 0.00099 0.00094 0.00088 0.00102 0.00098 0.00091 0.00098 0.00093 0.00087 0.00057 0.00039 0.00054 0.00035 0.00043 0.00025 0.00084 0.00051 0.00086 0.00054 0.00077 0.00044 0.00072 0.00064 0.00072 0.00064 0.00079 0.00071 0.00009 0.00008 0.00003 -0.00003 0.00002 0.00008 0.00010 0.00003 -0.00025 0.00002 0.00001 -0.00035 0.00016 0.00005 0.00008 -0.00005 0.00019 0.00002 -0.00005 0.00000 0.00006 -0.00001 0.00005 0.00006 0.00007 0.00004 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00019 -0.00018 0.00009 -0.00004 0.00012 -0.00012 -0.00007 0.00001 -0.00002 -0.00020 0.00008 0.00000 0.00002 0.00012 -0.00026 0.00021 0.00016 -0.00004 -0.00006 -0.00001 0.00003 -0.00003 -0.00011 -0.00003 0.00001 0.00014 -0.00003 -0.00006 -0.00001 0.00016 0.00009 -0.00017 0.00001 -0.00002 -0.00001 -0.00003 0.00016 -0.00010 -0.00004 0.00004 0.00001 -0.00013 -0.00001 0.00012 0.00000 -0.00002 0.00003 0.00007 -0.00011 -0.00010 0.00007 0.00006 0.00002 0.00000 -0.00012 -0.00001 0.00004 -0.00003 0.00013 -0.00004 -0.00003 0.00000 0.00000 0.00004 0.00004 -0.00005 0.00003 0.00002 0.00003 0.00007 -0.00008 0.00027 0.00000 0.00039 0.00002 0.00004 0.00000 0.00009 -0.00007 -0.00011 -0.00003 -0.00002 -0.00006 0.00003 -0.00078 -0.00093 -0.00069 -0.00071 -0.00086 -0.00063 -0.00061 -0.00076 -0.00052 -0.00029 -0.00013 -0.00032 -0.00026 -0.00010 -0.00029 -0.00041 -0.00025 -0.00044 0.00056 0.00062 0.00051 0.00041 0.00047 0.00036 0.00060 0.00066 0.00054 0.00000 0.00007 -0.00015 0.00012 0.00020 -0.00002 0.00005 0.00012 -0.00010 0.00016 0.00020 0.00004 -0.00009 -0.00005 -0.00021 0.00007 0.00011 -0.00005 -0.00054 -0.00058 -0.00050 -0.00039 -0.00043 -0.00035 -0.00049 -0.00053 -0.00045 0.00039 0.00034 0.00037 0.00042 0.00037 0.00040 0.00051 0.00046 0.00049 -0.00079 -0.00073 -0.00060 -0.00070 -0.00065 -0.00051 -0.00077 -0.00072 -0.00058 -0.00047 -0.00045 -0.00025 -0.00023 -0.00015 -0.00013 0.00100 0.00095 0.00091 0.00102 0.00098 0.00093 0.00097 0.00093 0.00088 0.00065 0.00036 0.00061 0.00031 0.00051 0.00021 0.00084 0.00045 0.00087 0.00048 0.00077 0.00038 0.00064 0.00062 0.00059 0.00057 0.00066 0.00064 2.37438 2.64574 1.88343 2.65300 1.88058 2.36974 2.36058 2.94410 2.99503 2.93869 2.91500 2.98161 2.97660 2.93087 2.93542 2.97029 2.88647 2.08672 2.08901 2.09244 2.95914 2.86778 2.08343 2.87474 2.08409 2.89306 2.09198 2.09395 2.08815 2.08815 2.08967 2.09059 2.08621 2.09019 2.08934 2.08905 2.09017 1.90623 1.90899 1.91237 1.89747 1.93649 1.83599 1.95093 1.92742 1.87935 1.92828 1.89765 1.93467 1.93486 1.88899 1.91814 1.89191 1.92495 1.88232 1.92343 1.92235 1.96364 1.90679 1.88879 1.92020 1.91834 1.86311 1.91469 1.95219 1.86557 1.92729 1.92720 1.87568 1.92701 1.90361 1.86854 1.99889 1.91730 1.84251 1.93227 1.94657 1.92946 1.89701 1.89542 1.86094 2.16922 2.15793 1.95588 1.94869 1.94621 1.92061 1.87864 1.87914 1.88806 1.93981 1.96181 1.91236 1.89783 1.88043 1.86850 1.91850 1.96396 1.93891 1.87930 1.88492 1.87539 2.11945 1.94962 2.21410 2.12793 1.96845 2.18588 -0.01511 3.12054 0.04974 -3.04768 -1.06909 1.06885 3.09113 0.92871 3.06665 -1.19425 3.05156 -1.09368 0.92860 0.91993 -1.22489 3.00977 -1.11702 3.02134 0.97282 3.07398 0.92916 -1.11937 -1.01870 -3.13338 1.08252 1.02841 -1.08627 3.12963 3.13611 1.02143 -1.04586 0.93712 3.03945 -1.14851 -1.20324 0.89909 2.99432 3.04233 -1.13852 0.95670 0.97124 -1.08202 3.09530 -1.14385 3.08609 0.98021 3.06872 1.01547 -1.09040 0.10160 -2.02877 2.20767 2.21268 0.08231 -1.96444 -1.97221 2.18060 0.13386 -0.97198 1.15975 -3.04825 -3.05388 -0.92216 1.15303 1.10391 -3.04756 -0.97237 3.11242 -1.07642 1.02719 -1.10803 0.98631 3.08993 1.01725 3.11159 -1.06798 -1.11921 2.95307 0.96737 0.93999 -1.27091 3.02657 3.03901 0.82810 -1.15760 -2.10234 1.02038 2.10485 -1.05563 0.00515 3.12786 0.13202 2.28872 -1.92483 2.29149 -1.83499 0.23464 -1.91973 0.23697 2.30661 -1.65289 1.48236 2.49264 -0.65529 0.38956 -2.75838 1.60015 -1.49555 -0.56904 2.61845 -2.68043 0.50706 -3.11672 0.04361 -0.97299 2.18734 1.04507 -2.07778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000015 0.004081 0.000835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.882578e-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 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 16 13 17 35 18 36 17 18 9 10 12 14 8 9 15 16 11 13 19 20 21 11 17 22 18 23 13 24 25 26 27 28 29 30 31 32 33 34 1.2564 1.4 0.9967 1.4039 0.9952 1.254 1.2491 1.5579 1.585 1.5551 1.5425 1.578 1.5751 1.5509 1.5533 1.5718 1.5274 1.1042 1.1055 1.1073 1.5659 1.5176 1.1025 1.5212 1.1028 1.5309 1.107 1.1081 1.105 1.105 1.1058 1.1063 1.104 1.1061 1.1056 1.1055 1.1061 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 17 18 9 9 9 10 10 12 8 8 8 9 9 15 7 7 7 11 11 13 6 6 6 7 7 20 6 6 6 11 11 17 8 8 8 10 10 18 6 6 6 13 13 24 1 1 8 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 2 2 4 3 3 5 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 35 36 10 12 14 12 14 14 9 15 16 15 16 16 11 13 19 13 19 19 7 20 21 20 21 21 11 17 22 17 22 22 10 18 23 18 23 23 13 24 25 24 25 25 8 12 12 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 10 10 5 11 11 109.2302 109.3874 109.5656 108.7191 110.9458 105.2013 111.7838 110.4325 107.6802 110.4934 108.723 110.8485 110.8584 108.2245 109.9163 108.3864 110.2825 107.8513 110.2081 110.1431 112.5063 109.2528 108.2265 110.0212 109.9121 106.7401 109.7054 111.8557 106.8899 110.4164 110.4153 107.4781 110.409 109.07 107.0598 114.53 109.8443 105.5739 110.7134 111.5276 110.5492 108.6981 108.6001 106.6169 124.2874 123.6413 112.0619 111.6474 111.5161 110.0487 107.6343 107.6634 108.1767 111.143 112.4104 109.5711 108.7357 107.7427 107.0496 109.9246 112.5283 111.0916 107.676 107.9956 107.4497 121.4381 111.7038 126.8572 121.9194 112.7799 125.2463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 35 35 36 36 10 10 10 12 12 12 14 14 14 9 9 9 12 12 12 14 14 14 9 9 9 10 10 10 14 14 14 9 9 9 10 10 10 12 12 12 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 8 8 8 9 9 9 16 16 16 8 8 8 9 9 9 15 15 15 7 7 7 13 13 13 19 19 19 7 7 11 11 19 19 6 6 6 17 17 17 22 22 22 6 6 11 11 22 22 8 8 10 10 23 23 6 6 24 24 25 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 17 17 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 4 10 5 11 7 20 21 7 20 21 7 20 21 11 17 22 11 17 22 11 17 22 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 11 13 19 11 13 19 11 13 19 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13609999999989 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4.995325 0.000000 3.504116 6.567876 5.716653 5.374428 5.681129 3.637868 1.553314 2.544878 2.576017 4.450672 3.937942 3.508079 2.925977 4.845688 2.514947 0.000000 5.538180 1.400019 3.929901 1.253970 4.426742 2.570266 3.856845 3.733976 3.141842 1.517569 2.532374 3.869774 4.354600 3.005775 4.102534 5.348578 0.000000 3.634690 4.357224 1.403920 4.060096 1.249113 3.784059 3.905442 2.519367 4.401526 2.596917 1.521216 3.767955 3.062649 5.057530 4.371277 5.061551 3.522111 0.000000 2.615417 5.831907 3.586113 4.767870 2.996692 3.759674 2.217527 1.104235 3.518454 3.535551 2.211132 3.491819 2.171114 5.301744 2.788608 2.806585 4.603131 2.670444 0.000000 5.153097 3.877358 5.414516 2.648077 5.665385 2.187476 2.212508 3.261761 1.105483 2.799713 3.280096 3.491108 3.940402 2.811352 2.540963 3.345967 2.793870 4.793490 4.162887 0.000000 4.451758 5.021924 5.754235 4.297959 6.350965 2.175391 2.212428 3.334293 1.107273 3.521894 3.974731 2.812841 3.419449 2.719721 3.257634 2.543971 4.100535 5.379934 4.241479 1.775750 0.000000 4.140904 2.422088 2.294876 3.291536 3.819809 2.177883 4.021432 3.244109 3.497012 1.102474 2.207216 2.633335 3.174302 2.825634 4.866664 5.266635 2.126842 2.620889 4.126096 3.817297 4.325415 0.000000 4.428850 3.801974 3.292666 2.456029 2.591588 3.240803 2.730925 2.168857 3.212095 2.200141 1.102817 3.924330 3.443404 4.530088 2.642424 4.188143 2.515449 2.105023 2.547678 3.228460 4.301013 2.997622 0.000000 2.761533 4.501525 3.206698 5.161046 5.029598 2.215222 3.993468 3.296594 3.512055 2.753570 3.400490 1.107031 2.157743 2.800919 5.385142 4.578298 4.132053 3.833635 4.170123 4.363433 3.819269 2.420938 4.444199 0.000000 2.784176 5.360234 4.601160 5.496900 5.938257 2.203575 3.317084 3.254805 2.791307 3.486807 3.971261 1.108062 2.157233 2.797236 4.843339 3.417341 4.738056 4.824421 4.131578 3.816880 2.621451 3.670736 4.848267 1.776203 0.000000 5.894874 2.841885 5.547868 3.382170 6.649179 2.204110 4.281023 4.729012 2.772449 2.929063 4.318379 3.517429 4.731588 1.105017 5.014922 5.283292 2.767513 5.522205 5.816880 2.578696 2.984213 3.328567 4.649913 3.845950 3.790759 0.000000 5.230509 2.983921 4.681513 4.278378 6.325794 2.202445 4.797335 4.721132 3.524657 2.787519 4.267321 2.851409 4.254651 1.104995 5.851346 5.716602 3.221667 5.097435 5.800606 3.794206 3.770732 2.582867 4.945382 2.660946 3.225494 1.783782 0.000000 5.138696 4.263712 5.693976 4.801191 7.077417 2.184443 4.266749 4.677705 2.846387 3.545341 4.755366 2.744200 4.176764 1.105807 5.417522 4.814389 4.065589 5.877873 5.756774 3.249956 2.561013 3.779614 5.366184 3.072290 2.537305 1.784769 1.790578 0.000000 4.900134 6.298365 5.642687 4.416687 4.565842 4.597822 2.206124 2.791202 3.543972 4.512098 3.450566 5.024101 4.185132 5.951075 1.106294 2.793775 4.898956 4.443002 2.552548 3.632577 4.190321 5.482079 2.949727 5.951906 5.469957 6.051124 6.747131 6.373210 0.000000 5.334540 4.755119 5.237894 2.692177 4.454951 3.733662 2.220279 2.897303 2.793749 3.440007 2.816613 4.665811 4.295886 4.875525 1.103985 3.500902 3.376116 4.091732 3.220789 2.430176 3.677391 4.502479 2.070547 5.513001 5.257062 4.736907 5.648270 5.485028 1.796458 0.000000 5.617945 6.052260 6.491354 4.119583 5.860877 4.286053 2.185865 3.529645 2.858187 4.602594 4.109142 5.042745 4.694500 5.319686 1.106074 2.706294 4.725004 5.449974 3.784143 2.633701 3.243829 5.682866 3.653920 6.072781 5.280651 5.210423 6.286842 5.599119 1.786918 1.777140 0.000000 4.561693 7.005429 6.697992 5.675773 6.618933 4.168318 2.192197 3.515192 2.843694 5.112661 4.758804 4.271511 3.942864 5.156448 2.733514 1.105633 5.799724 6.004229 3.811067 3.383877 2.524110 6.005305 4.863802 5.371607 4.030773 5.436121 6.138389 5.004138 3.125747 3.737621 2.455663 0.000000 2.981465 6.746772 5.663586 5.907140 6.015069 3.543197 2.225013 2.827742 2.826548 4.576185 4.257777 3.022593 2.589438 4.632581 3.504397 1.105477 5.661300 5.269155 3.204405 3.797889 2.558803 5.222935 4.751669 4.036135 2.668836 5.255490 5.422289 4.431771 3.823692 4.393472 3.734329 1.785144 0.000000 3.573603 7.301812 5.923667 5.987918 5.569489 4.511663 2.207421 2.782662 3.546253 5.089869 4.263339 4.232410 3.286405 5.830434 2.776170 1.106070 6.024249 5.166005 2.589812 4.250789 3.640011 5.869891 4.439751 5.227033 4.225296 6.287916 6.639152 5.857710 2.597661 3.821565 3.062527 1.789256 1.782916 0.000000 7.322839 0.996651 5.272382 2.385855 5.924309 4.135865 5.751632 5.689881 4.809880 3.281540 4.416645 5.444326 6.171949 3.877367 5.886038 7.208662 1.967870 5.113522 6.552106 4.266799 5.592667 3.399878 4.328644 5.474480 6.230170 3.295244 3.758846 4.913962 6.715189 5.045327 6.353698 7.547901 7.477198 7.946371 0.000000 4.006090 5.199850 0.995150 5.638285 2.398288 4.860423 5.538022 4.039654 5.860844 3.802442 3.296598 4.419772 3.882050 5.872436 6.250572 6.490635 4.818653 1.972021 4.157713 6.385003 6.709656 3.222987 4.041082 3.990721 5.426518 6.516017 5.568622 6.633315 6.309062 6.033176 7.313427 7.511340 6.422514 6.580342 6.032700 0.000000 0.4869578 0.4333419 0.3552504 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= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9812 LenP2D= 32914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.09D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -880.736951948163 -880.897549333280 -0.160597385117 -881.024872111209 -0.127322777929 -880.050433898821 0.974438212388 -881.122507300122 -1.072073401301 -881.209856584507 -0.087349284386 -881.217860946346 -0.008004361839 -881.218110412330 -0.000249465983 -881.218150721159 -0.000040308830 -881.218159272133 -0.000008550974 -881.217821808301 0.000337463832 -881.217822448349 -0.000000640048 -881.217822214175 0.000000234174 -881.217822710695 -0.000000496520 -881.217822730944 -0.000000020248 -881.217822731969 -0.000000001025 -881.217822732352 -0.000000000384 -881.217822732384 -0.000000000032 -881.217822732401 -0.000000000016 -881.217822732 19 8.780277971457e+02 -5.087243387141e+03 1.814603581147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.64069114e-01 1.06152377e+00 -8.00715311e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 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 -0.060589718 -0.049045519 -0.019494021 0.021195330 -0.003379350 -0.022149563 0.005346241 -0.003857571 -0.031234589 -0.009500937 0.025762287 0.063811676 -0.009265945 -0.038806194 0.058909921 0.003640005 0.003474913 -0.005682817 -0.003347893 0.000629659 0.002758829 -0.008613618 -0.000837500 0.004291481 0.002729310 0.007690153 -0.000462769 0.003098811 -0.007118498 -0.007518014 0.007254365 -0.000601174 0.019496460 0.006027939 0.004517913 -0.007311530 0.048453458 0.035323681 0.022617453 0.003836877 0.003665631 -0.004066299 0.006788197 -0.000738173 0.006212240 -0.004652286 -0.000433019 0.000758656 0.007294341 -0.022550911 -0.047178184 0.007491235 0.032222877 -0.032024187 0.002447290 0.002720980 -0.005042079 0.000965558 -0.001656284 0.000121758 -0.001728125 -0.001442406 -0.002888231 -0.005297362 0.011090535 0.009408283 -0.005177919 -0.006474520 -0.014567242 0.000431599 -0.000686298 0.002883572 -0.001480161 0.001300176 0.001769064 0.002256919 0.002974344 0.002492108 0.002392958 -0.004383689 -0.002413162 -0.005973230 0.002914518 -0.002494884 -0.005110281 -0.004976725 0.004251826 0.000300066 0.001195243 -0.000032816 -0.002371277 0.006654370 -0.000914184 0.001096338 0.006755198 0.001057380 -0.001408467 -0.001436200 -0.006306393 -0.002658272 -0.004225532 0.004158906 -0.003950317 0.000330312 0.002651152 -0.001921032 0.003426770 0.004130201 0.063811676 0.016494407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.235290950548 -881.235330453518 -0.000039502970 -881.235330017777 0.000000435741 -881.235330732686 -0.000000714909 -881.235330889112 -0.000000156426 -881.235330913506 -0.000000024394 -881.235330914305 -0.000000000799 -881.235330914313 -0.000000000009 -881.235330914353 -0.000000000040 -881.235330914 9 8.770935982592e+02 -5.045151468291e+03 1.794096894517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.00715 -0.01034 -0.00439 -0.06007 0.01394 -0.04274 -0.03317 -0.02852 -0.01014 -0.00006 -0.00140 -0.00921 -0.00445 -0.00226 -0.01672 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13254 0.85911 0.97835 0.86018 1.01455 1.01812 1.33345 0.27870 0.28585 0.41877 1.13238 0.85932 0.95527 0.89585 1.01349 1.22617 1.20179 0.23291 0.46236 0.42776 1.13236 0.85938 0.95294 0.88826 1.25903 1.05864 1.12923 0.50828 0.27728 0.35754 1.13253 0.85914 0.97571 0.85542 1.27975 1.04586 1.05088 0.44881 0.34088 0.24463 1.13254 0.85912 0.97842 0.85344 1.01755 1.22174 1.13385 0.37089 0.34387 0.30168 1.17440 0.81389 0.72497 0.50479 0.84412 0.85269 0.85851 -0.03395 -0.05711 -0.05272 1.17441 0.81396 0.72441 0.49892 0.86348 0.82126 0.86490 -0.09054 -0.01475 -0.06510 1.17434 0.81384 0.72125 0.67927 0.84318 0.88917 0.88852 0.09619 0.12649 0.13561 1.17429 0.81407 0.71684 0.69456 0.89877 0.88025 0.88318 0.19553 0.18444 0.14926 1.17427 0.81397 0.72001 0.64851 0.85890 0.89262 0.89364 0.05987 0.07285 0.09097 1.17427 0.81394 0.71967 0.65262 0.86363 0.84589 0.93334 0.04807 0.04199 0.18725 1.17426 0.81404 0.72503 0.64847 0.89162 0.89871 0.89597 0.16851 0.19170 0.18734 1.17468 0.81370 0.79208 0.36717 0.75759 0.75389 0.92320 0.10620 0.13224 0.07701 1.17423 0.81423 0.72262 0.73830 0.91372 0.90664 0.89538 0.19386 0.21217 0.19159 1.17424 0.81422 0.72310 0.73141 0.93385 0.91564 0.86130 0.24847 0.23344 0.14489 1.17426 0.81420 0.72389 0.72928 0.86484 0.91923 0.92153 0.14657 0.23437 0.24865 1.17469 0.81375 0.80864 0.28218 0.84243 0.76390 0.81202 0.12825 0.17419 0.09605 1.17468 0.81375 0.80917 0.26160 0.71121 0.92047 0.78760 0.18988 0.13517 0.07120 0.51166 0.18834 0.51416 0.23465 0.51440 0.26659 0.50918 0.16985 0.50879 0.17012 0.50610 0.22851 0.50645 0.24191 0.51154 0.26518 0.50937 0.26148 0.51001 0.27525 0.51061 0.27297 0.51088 0.23355 0.51008 0.27385 0.51092 0.27169 0.51308 0.25545 0.51020 0.26478 0.47233 0.14913 0.47044 0.13967 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 O O O O O 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 -0.179616 -0.407292 -0.422943 -0.233613 -0.213117 0.370404 0.409039 -0.367866 -0.591171 -0.225615 -0.280672 -0.595660 0.102239 -0.762744 -0.780559 -0.776825 0.103905 0.125271 0.300001 0.251191 0.219008 0.320970 0.321086 0.265386 0.251640 0.223280 0.229158 0.214746 0.216420 0.255566 0.216077 0.217382 0.231467 0.225026 0.378544 0.389888 0.00000 7.94433212e-01 1.16401432e+00 -7.83144687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0192 2.9586 -1.9906 4.0979 -106.0776 -106.7306 -113.4811 -6.8239 -7.0883 1.6007 2.6855 2.0325 -4.7180 -6.8239 -7.0883 1.6007 67.3149 -39.3186 -35.2257 17.4027 25.6075 8.0083 -15.0373 7.8634 -35.6903 7.1791 -1770.3382 -1539.6009 -1191.7061 45.9955 21.4902 -60.4615 145.0780 21.0725 58.9864 -610.8765 -567.1991 -543.4099 -28.7089 -28.6030 -23.3718 0 -881.2353309 8.623E-9 2.921E-5 1.9966179,1.5110892,-3.5077071,-5.0734012,-5.2700007,1.1900996 C01 [X(C13H18O5)] 0.7944332 1.1640143 -0.7831447 @ -0.000052149 -0.000042952 -0.000034411 0.000024869 -0.000004386 -0.000047673 0.000023340 0.000025767 -0.000015891 0.000006396 0.000027073 0.000058710 0.000001874 -0.000047129 0.000064554 0.000044646 -0.000008036 0.000036165 0.000018057 -0.000086259 0.000006546 -0.000025385 0.000096522 0.000062038 0.000021036 0.000039701 -0.000000544 -0.000051625 0.000036873 -0.000028177 -0.000023967 0.000051679 -0.000003198 0.000008356 0.000016248 -0.000031161 0.000045065 0.000025000 -0.000032567 0.000039582 0.000025748 0.000014842 0.000029183 -0.000023764 0.000033490 -0.000033925 0.000005765 -0.000009556 -0.000021848 -0.000060171 -0.000027526 -0.000055448 -0.000003130 -0.000106966 -0.000001368 -0.000017623 -0.000010478 -0.000002174 -0.000020517 0.000007083 0.000005038 -0.000006126 -0.000002056 0.000015920 -0.000002588 -0.000014163 -0.000004067 -0.000009013 0.000025024 -0.000001039 -0.000000143 0.000003298 -0.000000308 0.000019968 0.000006399 0.000006092 -0.000005274 0.000008396 0.000001253 -0.000003193 0.000005727 0.000002500 0.000006177 0.000016007 -0.000007872 -0.000004587 -0.000002083 -0.000004019 -0.000028700 -0.000009100 -0.000010943 -0.000006787 0.000005161 0.000009793 0.000000263 -0.000000168 0.000004569 0.000008818 -0.000002298 0.000000161 0.000002687 -0.000002906 0.000003367 -0.000001903 0.000030015 -0.000014960 -0.000006009 -0.000002532 236.13609999999989 AuxInfo=1/0/N:15,16,14,12,9,13,11,8,10,18,17,7,6,1,3,5,2,4/E:(1,2)/CRV:6.3,10.3,11.3,14.1,16.1,18.1/rA:36O1OOO1O1CCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s8s10;s6;s1s8s12;s6;s7;s7;s2s4s10;s3s5s11;s8;s9;s9;s10;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000284585 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.13609999999989 0 1 AuxInfo=1/0/N:15,16,14,12,9,13,11,8,10,18,17,7,6,1,3,5,2,4/E:(1,2)/CRV:6.3,10.3,11.3,14.1,16.1,18.1/rA:36O1OOO1O1CCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s8s10;s6;s1s8s12;s6;s7;s7;s2s4s10;s3s5s11;s8;s9;s9;s10;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19571.inp" -scrdir="/scratch/" chk=000284585-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 000284585 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000597 0.000149 0.037619 0.010993 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.394364e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1492.7256903313 216 504 216 68 68 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 36 36 36 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 0 236.13609999999989 AuxInfo=1/0/N:15,16,14,12,9,13,11,8,10,18,17,7,6,1,3,5,2,4/E:(1,2)/CRV:6.3,10.3,11.3,14.1,16.1,18.1/rA:36O1OOO1O1CCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s8s10;s6;s1s8s12;s6;s7;s7;s2s4s10;s3s5s11;s8;s9;s9;s10;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.401017 0.000000 3.520620 4.397640 0.000000 6.191589 2.315996 4.792584 0.000000 4.372794 5.288077 2.320705 4.721878 0.000000 3.736779 3.326416 3.874665 3.329787 4.941667 0.000000 3.516119 5.138968 4.685391 3.856584 4.603330 2.605109 0.000000 2.464448 4.932135 3.261896 4.038358 3.257995 2.655629 1.577987 0.000000 4.137910 4.216025 4.896065 3.327039 5.352712 1.557937 1.575066 2.545691 0.000000 4.057803 2.415467 2.823211 2.481605 3.735195 1.585035 3.082658 2.576674 2.567766 0.000000 3.504280 3.681075 2.436988 2.958998 2.463235 2.576447 2.578864 1.571833 2.941170 1.565880 0.000000 2.460380 4.530096 3.547439 4.706763 4.924035 1.555078 2.965646 2.536347 2.529915 2.494639 2.972738 0.000000 1.256416 5.278898 3.137861 4.990533 4.002207 2.538908 2.518588 1.527356 2.958439 2.905323 2.505067 1.530918 0.000000 4.987171 3.177588 4.914474 3.845049 6.254318 1.542547 3.965438 4.197818 2.554374 2.589689 3.956067 2.544124 3.901701 0.000000 4.828748 5.486216 5.460021 3.622872 4.759286 3.753297 1.550920 2.570800 2.573900 3.818825 3.094087 4.419491 3.897452 4.995325 0.000000 3.504115 6.567876 5.716653 5.374428 5.681128 3.637868 1.553314 2.544879 2.576017 4.450672 3.937942 3.508079 2.925977 4.845687 2.514948 0.000000 5.538180 1.400020 3.929901 1.253970 4.426742 2.570266 3.856845 3.733976 3.141842 1.517569 2.532374 3.869773 4.354599 3.005776 4.102533 5.348578 0.000000 3.634689 4.357223 1.403919 4.060095 1.249113 3.784058 3.905442 2.519366 4.401526 2.596916 1.521215 3.767954 3.062649 5.057530 4.371277 5.061550 3.522110 0.000000 2.615417 5.831907 3.586113 4.767870 2.996691 3.759674 2.217528 1.104235 3.518454 3.535551 2.211132 3.491819 2.171114 5.301744 2.788609 2.806585 4.603131 2.670444 0.000000 5.153096 3.877358 5.414516 2.648077 5.665384 2.187476 2.212507 3.261760 1.105483 2.799713 3.280096 3.491107 3.940402 2.811352 2.540962 3.345967 2.793870 4.793489 4.162886 0.000000 4.451757 5.021925 5.754235 4.297959 6.350965 2.175391 2.212428 3.334292 1.107272 3.521895 3.974731 2.812840 3.419448 2.719721 3.257634 2.543971 4.100535 5.379934 4.241479 1.775750 0.000000 4.140904 2.422089 2.294876 3.291536 3.819808 2.177883 4.021431 3.244108 3.497012 1.102473 2.207216 2.633334 3.174301 2.825634 4.866664 5.266634 2.126842 2.620888 4.126095 3.817296 4.325415 0.000000 4.428850 3.801974 3.292666 2.456028 2.591588 3.240803 2.730925 2.168857 3.212095 2.200141 1.102817 3.924330 3.443404 4.530088 2.642424 4.188143 2.515449 2.105023 2.547677 3.228460 4.301013 2.997621 0.000000 2.761533 4.501526 3.206698 5.161045 5.029598 2.215222 3.993468 3.296594 3.512055 2.753570 3.400491 1.107031 2.157742 2.800918 5.385142 4.578297 4.132053 3.833634 4.170123 4.363433 3.819269 2.420938 4.444199 0.000000 2.784176 5.360235 4.601160 5.496900 5.938257 2.203575 3.317084 3.254805 2.791307 3.486808 3.971262 1.108063 2.157233 2.797235 4.843340 3.417341 4.738057 4.824421 4.131578 3.816880 2.621451 3.670736 4.848267 1.776203 0.000000 5.894873 2.841886 5.547868 3.382170 6.649179 2.204109 4.281022 4.729011 2.772449 2.929063 4.318379 3.517428 4.731587 1.105016 5.014922 5.283291 2.767514 5.522204 5.816880 2.578697 2.984213 3.328567 4.649914 3.845950 3.790758 0.000000 5.230510 2.983921 4.681514 4.278378 6.325794 2.202445 4.797335 4.721133 3.524657 2.787519 4.267322 2.851409 4.254651 1.104995 5.851346 5.716602 3.221667 5.097435 5.800606 3.794206 3.770733 2.582867 4.945382 2.660947 3.225495 1.783782 0.000000 5.138696 4.263712 5.693976 4.801190 7.077416 2.184443 4.266748 4.677704 2.846387 3.545340 4.755366 2.744200 4.176763 1.105806 5.417522 4.814389 4.065588 5.877872 5.756774 3.249955 2.561013 3.779614 5.366183 3.072289 2.537305 1.784768 1.790578 0.000000 4.900134 6.298365 5.642687 4.416687 4.565843 4.597822 2.206125 2.791202 3.543972 4.512099 3.450566 5.024101 4.185132 5.951075 1.106294 2.793775 4.898956 4.443002 2.552548 3.632576 4.190321 5.482078 2.949728 5.951906 5.469957 6.051124 6.747131 6.373209 0.000000 5.334539 4.755118 5.237893 2.692176 4.454950 3.733661 2.220279 2.897302 2.793749 3.440007 2.816612 4.665809 4.295886 4.875524 1.103985 3.500902 3.376115 4.091731 3.220789 2.430176 3.677391 4.502478 2.070546 5.513001 5.257062 4.736907 5.648269 5.485027 1.796458 0.000000 5.617945 6.052260 6.491354 4.119584 5.860877 4.286053 2.185866 3.529645 2.858187 4.602594 4.109142 5.042745 4.694500 5.319686 1.106073 2.706294 4.725004 5.449974 3.784143 2.633701 3.243829 5.682865 3.653920 6.072781 5.280652 5.210424 6.286843 5.599119 1.786918 1.777140 0.000000 4.561694 7.005430 6.697993 5.675774 6.618933 4.168318 2.192197 3.515192 2.843694 5.112662 4.758805 4.271511 3.942865 5.156448 2.733515 1.105634 5.799725 6.004229 3.811067 3.383877 2.524110 6.005305 4.863802 5.371608 4.030774 5.436122 6.138390 5.004138 3.125746 3.737622 2.455663 0.000000 2.981465 6.746773 5.663586 5.907140 6.015069 3.543197 2.225012 2.827743 2.826548 4.576186 4.257777 3.022593 2.589438 4.632580 3.504398 1.105476 5.661300 5.269155 3.204406 3.797889 2.558803 5.222934 4.751669 4.036135 2.668836 5.255490 5.422289 4.431771 3.823692 4.393472 3.734330 1.785144 0.000000 3.573603 7.301812 5.923667 5.987918 5.569489 4.511663 2.207421 2.782662 3.546253 5.089870 4.263339 4.232410 3.286406 5.830434 2.776171 1.106070 6.024250 5.166005 2.589812 4.250789 3.640010 5.869891 4.439752 5.227033 4.225297 6.287916 6.639153 5.857710 2.597661 3.821565 3.062527 1.789256 1.782916 0.000000 7.322839 0.996651 5.272382 2.385855 5.924308 4.135866 5.751632 5.689880 4.809881 3.281540 4.416644 5.444325 6.171949 3.877368 5.886038 7.208663 1.967870 5.113521 6.552106 4.266800 5.592667 3.399879 4.328645 5.474480 6.230171 3.295245 3.758846 4.913962 6.715189 5.045327 6.353698 7.547901 7.477199 7.946372 0.000000 4.006089 5.199850 0.995150 5.638284 2.398287 4.860423 5.538022 4.039654 5.860844 3.802441 3.296598 4.419772 3.882050 5.872436 6.250572 6.490635 4.818653 1.972021 4.157712 6.385002 6.709656 3.222987 4.041082 3.990721 5.426518 6.516017 5.568622 6.633315 6.309061 6.033175 7.313427 7.511340 6.422514 6.580342 6.032699 0.000000 C13H18O5 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 0 236.13609999999989 AuxInfo=1/0/N:15,16,14,12,9,13,11,8,10,18,17,7,6,1,3,5,2,4/E:(1,2)/CRV:6.3,10.3,11.3,14.1,16.1,18.1/rA:36O1OOO1O1CCCCCCCC3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s6s7;s6;s8s10;s6;s1s8s12;s6;s7;s7;s2s4s10;s3s5s11;s8;s9;s9;s10;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4869578 0.4333420 0.3552504 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= 10440 NPrTT= 53082 LenC2= 9812 LenP2D= 32914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.09D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -880.754189746860 -880.900902861460 -0.146713114600 -880.973627318226 -0.072724456766 -880.218726047015 0.754901271211 -881.181993187074 -0.963267140059 -881.231240453291 -0.049247266217 -881.235087480103 -0.003847026812 -881.235278316029 -0.000190835926 -881.235291637275 -0.000013321246 -881.235295688598 -0.000004051323 -881.235231661642 0.000064026956 -881.235232416060 -0.000000754418 -881.235231985613 0.000000430447 -881.235232553630 -0.000000568017 -881.235232569306 -0.000000015676 -881.235232570032 -0.000000000726 -881.235232570218 -0.000000000186 -881.235232570246 -0.000000000029 -881.235232570208 0.000000000038 -881.235232570 19 8.770941479735e+02 -5.045152214675e+03 1.794097143800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754395. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.87D+02 4.57D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.21D+02 2.27D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.05D-01 6.27D-02. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.55D-04 8.89D-04. 64 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.09D-08 9.68D-06. 7 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.31D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 7.77D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 506 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.167 2.651 143.449 2.987 -1.866 143.322 243.955 13.724 238.211 4.103 -7.480 277.280 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3198.200S 2018-03-29T17:28:06.000+02:00 -18.82596 -18.82163 -18.78247 -18.77555 -18.75952 -10.05108 -10.04665 -9.99259 -9.94292 -9.94269 -9.93865 -9.93234 -9.92605 -9.91295 -9.90273 -9.89786 -9.89061 -9.88616 -1.03226 -1.02641 -0.95543 -0.95106 -0.94617 -0.81370 -0.74242 -0.73247 -0.69119 -0.64993 -0.62824 -0.62468 -0.62148 -0.57943 -0.55453 -0.51931 -0.50949 -0.47863 -0.46779 -0.45510 -0.44763 -0.43336 -0.42204 -0.41155 -0.40518 -0.40323 -0.39431 -0.38435 -0.38103 -0.37259 -0.36733 -0.36300 -0.35551 -0.35257 -0.34551 -0.34382 -0.34147 -0.33106 -0.32229 -0.31606 -0.31155 -0.30625 -0.29128 -0.28943 -0.28374 -0.27863 -0.27491 -0.24717 -0.23845 -0.20015 -0.07399 -0.07091 -0.06062 0.02323 0.02851 0.06545 0.07584 0.08674 0.09742 0.09932 0.10470 0.11017 0.11285 0.11468 0.12317 0.12590 0.12681 0.13338 0.13880 0.14158 0.15175 0.16003 0.16936 0.17264 0.17757 0.18145 0.19372 0.19605 0.20460 0.20648 0.21040 0.21985 0.22131 0.22894 0.23775 0.24388 0.25070 0.25654 0.26505 0.27723 0.28981 0.29432 0.31208 0.31552 0.32479 0.33201 0.34387 0.35104 0.36231 0.36433 0.36874 0.38018 0.39642 0.40307 0.40975 0.41886 0.43323 0.43859 0.44299 0.45645 0.45880 0.48253 0.48738 0.48893 0.49319 0.49845 0.50617 0.51928 0.52510 0.54191 0.55758 0.57956 0.58663 0.59804 0.61296 0.61533 0.62659 0.65160 0.68150 0.69742 0.70000 0.72095 0.74722 0.75287 0.75699 0.78328 0.79259 0.79912 0.83169 0.84107 0.84845 0.85989 0.86780 0.88172 0.90235 0.92750 0.93909 0.95123 0.97509 0.99076 0.99926 1.01738 1.03621 1.05031 1.06948 1.09101 1.10704 1.11653 1.12261 1.14592 1.15158 1.16306 1.17636 1.18764 1.19855 1.21547 1.23022 1.25988 1.30642 1.32935 1.34702 1.38340 1.46135 1.52603 1.61778 1.64098 1.68532 1.71329 1.75436 1.78595 22.35545 22.43283 22.50081 22.56264 22.58177 22.63771 22.64063 22.65424 22.66293 22.67171 22.67983 22.70293 22.74773 41.45335 41.45696 41.53468 41.55183 41.57247 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 O O O O O 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 -0.179650 -0.407310 -0.422947 -0.233624 -0.213128 0.370256 0.409993 -0.368120 -0.591901 -0.225109 -0.280753 -0.595558 0.102448 -0.762593 -0.780704 -0.777029 0.103809 0.125249 0.299921 0.251323 0.219066 0.320838 0.321080 0.265356 0.251693 0.223233 0.229119 0.214741 0.216392 0.255554 0.216099 0.217398 0.231412 0.225008 0.378540 0.389900 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 O O C C C C C C C C C C C C C -0.179650 -0.028770 -0.033047 -0.233624 -0.213128 0.370256 0.409993 -0.068199 -0.121512 0.095729 0.040327 -0.078509 0.102448 -0.095500 -0.092659 -0.103212 0.103809 0.125249 0.00000 -9.89515022e-01 -1.13361910e+00 -5.79013329e-01 1.50167182e+02 2.65138118e+00 1.43448793e+02 2.98695835e+00 -1.86627439e+00 1.43322093e+02 -14.1236 -10.0257 -0.0009 -0.0008 -0.0003 6.0330 40.0807 46.5707 64.5510 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8172 46.4937 64.5483 87.4771 108.6358 119.9170 135.8461 170.1133 202.2406 209.4261 231.2950 237.2912 254.7126 269.9443 288.8873 304.1403 317.2853 340.4096 377.7539 397.2413 418.3618 438.7519 464.6673 498.0224 509.4902 539.1429 556.6109 570.6961 583.1406 606.5847 619.9776 658.4578 693.5531 728.5803 784.9368 816.3031 832.2380 861.6042 882.5242 895.9891 918.6697 928.2300 939.0793 947.3640 963.1176 974.2607 981.5604 1006.7888 1054.0824 1067.2758 1075.2215 1087.7627 1119.2535 1130.0661 1145.5406 1175.1916 1193.8131 1210.5667 1219.3578 1234.7428 1243.0042 1263.4102 1275.8787 1283.6056 1286.0930 1297.4859 1325.6346 1326.7902 1330.4905 1372.0101 1385.6669 1393.7316 1404.9014 1418.8555 1462.4824 1468.0806 1468.6994 1472.3134 1477.6778 1482.7966 1501.1525 1643.8602 1646.4188 1659.4859 2972.9390 2976.8013 2978.2421 2984.9365 2990.5250 3042.4732 3046.4563 3051.2886 3056.8764 3063.2736 3065.7709 3070.5820 3072.5209 3072.9521 3078.8054 3084.6991 3499.3123 3521.7302 7.9067 5.9554 9.6399 8.6656 3.5563 5.9743 3.3998 3.2965 1.7779 1.3335 1.4112 1.7478 1.6146 3.7830 4.0302 2.7565 3.4951 3.5900 2.8722 2.6268 3.3153 2.3835 3.8064 4.1310 3.3732 3.6697 3.0456 3.6628 1.8048 1.5188 3.5628 2.2645 3.1588 4.8749 3.5359 3.2712 4.5949 2.9145 2.8023 2.5992 2.6604 2.0212 1.7545 1.6907 2.6809 2.3334 1.8555 1.3547 2.8382 2.2875 2.0780 2.0342 1.5632 2.7460 2.3882 1.8770 1.6305 2.3765 2.0192 1.6805 1.5311 1.7238 1.6031 1.7869 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