Gaussian 09 GINC-KIMIK2105 CBGUSER 000146595 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.1895999999998 0 1 AuxInfo=1/0/N:12,23,17,18,19,20,13,14,21,7,10,22,8,11,15,16,6,9,2,5,3,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOOOOCCC3CC3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s6;s1s8;s7;s8;s11;s3s13;s4s14s15;s10;s10;s17;s18;s3s4;s5s19s20;s5;s6;s7;s9;s12;s12;s12;s13;s14;s17;s18;s2;s19;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11773.inp" -scrdir="/scratch/" chk=000146595.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146595 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 23 23 23 9 11 9 34 15 21 16 21 22 23 7 8 10 24 9 12 25 11 13 26 17 18 14 27 28 29 15 30 16 31 16 19 32 20 33 22 35 22 36 37 38 39 40 41 1.4291 1.3719 1.4279 0.9722 1.361 1.4421 1.3608 1.4422 1.3611 1.4267 1.548 1.518 1.5266 1.1005 1.5371 1.5397 1.0988 1.4137 1.407 1.0968 1.3898 1.3897 1.4001 1.0945 1.0955 1.0949 1.3799 1.0853 1.3787 1.0849 1.3738 1.395 1.0864 1.3949 1.0856 1.3949 1.0866 1.3949 1.0847 1.096 1.0961 1.0953 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 9 9 15 16 22 7 7 7 8 8 10 6 6 6 9 9 12 6 6 11 1 1 1 2 2 7 6 6 17 1 1 8 7 7 7 27 27 28 8 8 15 11 11 16 3 3 13 4 4 14 10 10 19 10 10 20 17 17 22 18 18 22 3 3 3 4 4 37 5 5 19 5 5 5 39 39 40 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 11 34 21 21 23 8 10 24 10 24 24 9 12 25 12 25 25 11 13 13 2 7 26 7 26 26 17 18 18 8 14 14 27 28 29 28 29 29 15 30 30 16 31 31 13 16 16 14 15 15 19 32 32 20 33 33 22 35 35 22 36 36 4 37 38 37 38 38 19 20 20 39 40 41 40 41 41 114.8641 107.1051 100.9826 100.9943 117.0665 111.0597 111.0321 107.963 114.1799 105.7992 106.374 109.7573 110.6592 110.442 111.6631 108.5782 105.6548 121.0768 119.5255 119.3895 109.8826 112.0884 108.8068 108.6479 106.7043 110.5677 119.6657 119.6078 120.7264 123.4406 115.551 120.9638 112.2106 110.4124 111.041 107.8121 107.9111 107.2589 118.3317 121.1019 120.5652 117.8426 121.1897 120.9676 125.8825 112.3656 121.7508 125.9246 112.3602 121.7148 119.6436 120.9724 119.3838 119.6358 122.3217 118.0364 119.9914 119.6741 120.3345 120.006 116.1886 123.805 113.2973 108.6822 108.6785 108.6819 108.6859 108.7276 119.9683 120.035 119.9967 111.5571 107.1758 111.5536 106.9704 112.2679 106.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 34 34 34 21 21 15 15 15 21 21 16 16 16 23 23 22 22 22 8 8 8 10 10 10 24 24 24 7 7 10 10 24 24 7 7 8 8 24 24 6 6 6 12 12 12 25 25 25 6 6 6 9 9 9 25 25 25 6 6 13 13 6 6 11 11 6 6 18 18 6 6 17 17 1 1 8 8 8 8 30 30 11 11 31 31 3 3 13 13 10 10 32 32 10 10 33 33 17 17 35 35 18 18 36 36 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 11 11 9 9 9 15 15 21 21 21 16 16 21 21 21 22 22 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 2 7 26 8 14 1 7 26 13 16 4 37 38 14 15 3 37 38 19 20 39 40 41 9 12 25 9 12 25 9 12 25 11 13 11 13 11 13 17 18 17 18 17 18 1 2 26 1 2 26 1 2 26 27 28 29 27 28 29 27 28 29 1 14 1 14 15 30 15 30 19 32 19 32 20 33 20 33 16 31 16 31 3 16 3 16 4 15 4 15 4 14 4 14 22 35 22 35 22 36 22 36 5 20 5 20 5 19 5 19 -171.3003 -50.3884 72.2089 20.2013 -162.2117 -83.1966 153.842 34.6073 179.5889 -0.0316 0.0819 120.9959 -120.8347 -179.6926 0.0755 -0.0982 -121.0123 120.8142 179.9964 -0.0238 -63.1675 -179.9489 63.2822 -39.6986 83.9862 -159.3786 88.494 -147.8212 -31.186 -155.2641 -31.5792 85.0559 12.0349 -166.9147 -114.4389 66.6115 128.9331 -50.0166 86.1059 -93.9239 -147.4059 32.5643 -31.1109 148.8592 60.8663 -177.5111 -60.7263 -62.2289 59.3937 176.1785 -178.3211 -56.6985 60.0863 -60.9827 59.3156 178.154 61.5982 -178.1036 -59.2651 179.4593 -60.2425 58.5959 -0.7353 -178.1964 178.2157 0.7546 178.8941 -0.7199 -0.0734 -179.6875 179.9843 -0.1595 0.0144 179.8707 -179.9733 0.9451 -0.0035 -179.085 -178.6388 1.501 -0.987 179.1529 -179.9437 -0.3564 -0.3274 179.2599 -179.691 0.5612 0.1694 -179.5784 -0.0303 179.7489 -179.6687 0.1105 -0.0074 179.9497 -179.8659 0.0911 -0.0144 -179.7994 179.1062 -0.6788 179.9694 -0.0104 0.0126 -179.9672 -179.9584 0.0214 -0.1906 179.7892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13178 LenP2D= 42002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.70D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00317 0.00480 0.00636 0.01006 0.01325 0.01339 0.01365 0.01482 0.01691 0.02007 0.02150 0.02156 0.02159 0.02166 0.02168 0.02177 0.02182 0.02189 0.02203 0.02205 0.02209 0.02234 0.02240 0.02343 0.02358 0.03841 0.04000 0.04564 0.04814 0.05395 0.05446 0.05570 0.05809 0.06020 0.06572 0.07491 0.09398 0.09677 0.10051 0.10702 0.11679 0.11681 0.11941 0.13509 0.15033 0.15977 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16017 0.16065 0.16099 0.16305 0.17110 0.18824 0.19301 0.21969 0.22182 0.23129 0.23739 0.23993 0.24065 0.24540 0.24946 0.25003 0.25025 0.26554 0.27082 0.28308 0.28537 0.29029 0.30058 0.31026 0.33520 0.33651 0.33847 0.34062 0.34119 0.34176 0.34207 0.34210 0.34228 0.34284 0.34306 0.34786 0.35220 0.35251 0.35334 0.35366 0.35484 0.35788 0.36907 0.38425 0.39672 0.41044 0.42006 0.42194 0.42358 0.43611 0.44243 0.46243 0.46801 0.47036 0.47238 0.47531 0.47954 0.48301 0.49666 0.49743 0.52875 0.53629 0.56411 RFO step: Lambda=-2.28038142D-06. 1 2 3 0.00177411 0.00000344 0.00000000 0.00000460 0.00000423 0.00000423 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.83451 2.66716 2.69709 1.87185 2.68815 2.80634 2.67679 2.81530 2.65436 2.76810 2.96439 2.88800 2.90836 2.09545 2.89436 2.91597 2.09038 2.68608 2.69686 2.09977 2.68809 2.67115 2.69189 2.08617 2.08899 2.08337 2.62977 2.06720 2.63007 2.06265 2.66788 2.65484 2.07431 2.67430 2.07087 2.68037 2.06793 2.67442 2.06749 2.08618 2.08618 2.09286 2.07852 2.09284 2.01956 1.91176 1.84031 1.84137 2.04882 1.92582 1.94696 1.84860 1.98475 1.88159 1.86883 1.88223 1.96356 1.89245 1.95522 1.86229 1.90442 2.11444 2.09277 2.07596 1.85763 1.94056 1.84745 1.91800 1.95258 1.94490 2.07920 2.14675 2.05691 2.14088 2.00423 2.13775 1.94562 1.92162 1.92689 1.88717 1.88524 1.89593 2.06687 2.09898 2.11733 2.03496 2.10186 2.14636 2.23289 1.92782 2.12246 2.22481 1.93005 2.12833 2.12073 2.08481 2.07762 2.12175 2.08490 2.07632 2.08992 2.12271 2.07053 2.08558 2.08261 2.11497 1.88523 1.90443 1.90458 1.89907 1.89908 1.96966 2.01262 2.17910 2.09145 1.94323 1.83473 1.94358 1.91408 1.91267 1.91409 -2.86982 -0.78141 1.33328 0.21922 -2.94947 -1.00401 -3.10701 1.00608 3.13389 -0.00159 0.00300 2.06482 -2.05892 -3.14086 0.00236 -0.00329 -2.06855 2.06216 3.13352 -0.00088 -1.07135 3.14052 1.06900 -0.87641 1.28855 -2.88671 1.34750 -2.77073 -0.66281 -2.90824 -0.74329 1.36464 0.36097 -2.77563 -1.84188 1.30470 2.37215 -0.76446 1.31091 -1.80245 -2.78060 0.38922 -0.70414 2.46568 1.11104 -3.12005 -0.94551 -1.05895 0.99315 -3.11550 3.14114 -1.08995 1.08459 -0.98087 1.11353 -3.07636 1.14311 -3.04568 -0.95239 -3.08191 -0.98752 1.10578 -0.01436 -3.12681 3.12229 0.00985 3.13135 -0.01360 -0.00536 3.13287 -3.10835 0.03892 0.00646 -3.12946 3.10778 -0.05651 -0.00592 3.11298 -3.12046 0.01850 -0.00591 3.13305 -3.13745 -0.00259 0.00754 -3.14079 3.14104 -0.00234 0.00216 -3.14123 -0.00050 -3.14058 -3.13643 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1.87213 2.68794 2.80597 2.67666 2.81497 2.65384 2.76723 2.96380 2.88818 2.90879 2.09555 2.89482 2.91643 2.09031 2.68655 2.69650 2.10005 2.68812 2.67128 2.69165 2.08620 2.08909 2.08334 2.63003 2.06728 2.63027 2.06273 2.66831 2.65502 2.07438 2.67440 2.07089 2.68045 2.06799 2.67470 2.06759 2.08635 2.08640 2.09307 2.07860 2.09306 2.02114 1.91132 1.84060 1.84159 2.04949 1.92577 1.94714 1.84884 1.98452 1.88149 1.86881 1.88210 1.96394 1.89238 1.95551 1.86165 1.90452 2.11400 2.09297 2.07620 1.85726 1.94117 1.84792 1.91805 1.95214 1.94461 2.07925 2.14689 2.05671 2.14048 2.00473 2.13767 1.94555 1.92166 1.92684 1.88705 1.88521 1.89618 2.06683 2.09924 2.11711 2.03489 2.10237 2.14592 2.23331 1.92759 2.12227 2.22486 1.92986 2.12846 2.12087 2.08504 2.07726 2.12184 2.08489 2.07625 2.09005 2.12242 2.07071 2.08572 2.08269 2.11476 1.88513 1.90463 1.90473 1.89913 1.89926 1.96917 2.01278 2.17922 2.09116 1.94354 1.83514 1.94390 1.91397 1.91195 1.91391 -2.86648 -0.77790 1.33708 0.21534 -2.95257 -0.99897 -3.10251 1.01123 3.13316 -0.00227 0.00400 2.06595 -2.05817 -3.14038 0.00291 -0.00424 -2.06972 2.06142 3.13423 -0.00089 -1.07094 3.14064 1.06893 -0.87733 1.28816 -2.88678 1.34638 -2.77132 -0.66308 -2.90916 -0.74367 1.36458 0.36200 -2.77391 -1.84088 1.30640 2.37338 -0.76252 1.31103 -1.80197 -2.78058 0.38960 -0.70440 2.46579 1.10976 -3.12139 -0.94759 -1.06081 0.99123 -3.11816 3.13939 -1.09176 1.08204 -0.98301 1.11122 -3.07837 1.14129 -3.04767 -0.95407 -3.08427 -0.99005 1.10355 -0.01261 -3.12590 3.12335 0.01006 3.13071 -0.01433 -0.00532 3.13283 -3.10898 0.03842 0.00549 -3.13029 3.10818 -0.05565 -0.00517 3.11418 -3.12149 0.01763 -0.00617 3.13295 -3.13764 -0.00283 0.00743 -3.14094 3.14118 -0.00229 0.00213 -3.14134 -0.00042 -3.14043 -3.13630 0.00688 -0.00057 -3.13626 3.13524 -0.00045 -0.00006 3.13539 -3.11952 0.01592 -3.14030 -0.00483 -0.00443 3.13104 3.13998 0.00514 0.00465 -3.13020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000729 0.000073 0.009472 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.777940e-06 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 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 10 10 11 12 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 23 23 23 9 11 9 34 15 21 16 21 22 23 7 8 10 24 9 12 25 11 13 26 17 18 14 27 28 29 15 30 16 31 16 19 32 20 33 22 35 22 36 37 38 39 40 41 1.5 1.4114 1.4272 0.9905 1.4225 1.485 1.4165 1.4898 1.4046 1.4648 1.5687 1.5283 1.539 1.1089 1.5316 1.5431 1.1062 1.4214 1.4271 1.1112 1.4225 1.4135 1.4245 1.104 1.1054 1.1025 1.3916 1.0939 1.3918 1.0915 1.4118 1.4049 1.0977 1.4152 1.0959 1.4184 1.0943 1.4152 1.0941 1.104 1.104 1.1075 1.0999 1.1075 -DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0005|-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 = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 9 9 15 16 22 7 7 7 8 8 10 6 6 6 9 9 12 6 6 11 1 1 1 2 2 7 6 6 17 1 1 8 7 7 7 27 27 28 8 8 15 11 11 16 3 3 13 4 4 14 10 10 19 10 10 20 17 17 22 18 18 22 3 3 3 4 4 37 5 5 19 5 5 5 39 39 40 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 11 34 21 21 23 8 10 24 10 24 24 9 12 25 12 25 25 11 13 13 2 7 26 7 26 26 17 18 18 8 14 14 27 28 29 28 29 29 15 30 30 16 31 31 13 16 16 14 15 15 19 32 32 20 33 33 22 35 35 22 36 36 4 37 38 37 38 38 19 20 20 39 40 41 40 41 41 115.7122 109.5359 105.4422 105.5025 117.3885 110.3411 111.5526 105.917 113.7178 107.8071 107.0762 107.844 112.5039 108.4295 112.0256 106.7012 109.115 121.1488 119.9067 118.9439 106.4342 111.186 105.8513 109.8934 111.8749 111.4344 119.1296 122.9994 117.8521 122.6631 114.8339 122.4839 111.476 110.1005 110.4029 108.1271 108.0166 108.629 118.4231 120.2625 121.3141 116.5944 120.4278 122.9776 127.9354 110.4558 121.6078 127.4721 110.5836 121.9443 121.5091 119.451 119.0391 121.567 119.4562 118.9643 119.7438 121.6226 118.6327 119.4951 119.3249 121.179 108.0156 109.1158 109.1247 108.8086 108.809 112.8533 115.3147 124.853 119.8311 111.3391 105.1222 111.3592 109.6684 109.5877 109.6694 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 11 11 11 9 9 34 34 34 21 21 15 15 15 21 21 16 16 16 23 23 22 22 22 8 8 8 10 10 10 24 24 24 7 7 10 10 24 24 7 7 8 8 24 24 6 6 6 12 12 12 25 25 25 6 6 6 9 9 9 25 25 25 6 6 13 13 6 6 11 11 6 6 18 18 6 6 17 17 1 1 8 8 8 8 30 30 11 11 31 31 3 3 13 13 10 10 32 32 10 10 33 33 17 17 35 35 18 18 36 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 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 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 11 11 9 9 9 15 15 21 21 21 16 16 21 21 21 22 22 23 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 2 7 26 8 14 1 7 26 13 16 4 37 38 14 15 3 37 38 19 20 39 40 41 9 12 25 9 12 25 9 12 25 11 13 11 13 11 13 17 18 17 18 17 18 1 2 26 1 2 26 1 2 26 27 28 29 27 28 29 27 28 29 1 14 1 14 15 30 15 30 19 32 19 32 20 33 20 33 16 31 16 31 3 16 3 16 4 15 4 15 4 14 4 14 22 35 22 35 22 36 22 36 5 20 5 20 5 19 5 -164.4286 -44.7716 76.3912 12.5602 -168.9921 -57.5254 -178.0188 57.644 179.5584 -0.091 0.1717 118.3056 -117.9676 -179.9579 0.135 -0.1884 -118.5189 118.1528 179.5375 -0.0506 -61.3837 179.9384 61.2489 -50.2145 73.8283 -165.3965 77.2058 -158.7514 -37.9761 -166.6301 -42.5874 78.1879 20.6823 -159.032 -105.5319 74.7538 135.914 -43.8003 75.1098 -103.2725 -159.3169 22.3009 -40.3444 141.2733 63.6577 -178.7657 -54.1737 -60.6734 56.9032 -178.5048 179.974 -62.4494 62.1426 -56.1997 63.8004 -176.2627 65.4953 -174.5046 -54.5677 -176.5806 -56.5805 63.3564 -0.823 -179.1528 178.894 0.5641 179.4134 -0.7791 -0.3072 179.5003 -178.0955 2.2297 0.37 -179.3048 178.0624 -3.2376 -0.3393 178.3607 -178.7892 1.0597 -0.3385 179.5105 -179.7628 -0.1485 0.4318 -179.9539 179.9683 -0.1342 0.1236 -179.979 -0.0289 -179.9419 -179.7042 0.3828 -0.0537 -179.7003 179.6224 -0.0242 -0.0063 179.6275 -178.7125 0.9212 -179.9137 -0.3033 -0.2565 179.3539 179.9033 0.3325 0.2766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:12,23,17,18,19,20,13,14,21,7,10,22,8,11,15,16,6,9,2,5,3,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOOOOCCC3CC3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s6;s1s8;s7;s8;s11;s3s13;s4s14s15;s10;s10;s17;s18;s3s4;s5s19s20;s5;s6;s7;s9;s12;s12;s12;s13;s14;s17;s18;s2;s19;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338594 0.000000 5.473173 7.645264 0.000000 4.782798 7.117987 2.409288 0.000000 7.692302 7.716369 8.255470 9.486188 0.000000 2.957341 3.771745 4.966328 5.639749 5.667321 0.000000 2.461075 2.409327 6.194412 6.403348 6.388573 1.548026 0.000000 2.453135 4.165851 3.684636 4.123380 6.439459 1.517979 2.527737 0.000000 1.429093 1.427852 6.304912 5.993973 6.818622 2.523414 1.537066 2.788213 0.000000 4.001115 4.484596 5.482752 6.415722 4.140702 1.526618 2.534413 2.556019 3.294766 0.000000 1.371854 3.586645 4.107936 3.672795 7.365203 2.553056 2.827328 1.413666 2.360711 3.613158 0.000000 3.003346 2.910439 6.620554 6.746513 7.744628 2.539506 1.539747 3.256863 2.545725 3.813970 3.418356 0.000000 3.714710 5.569858 2.440829 3.572819 6.613893 2.527642 3.832881 1.406993 4.185295 3.182991 2.435216 4.419070 0.000000 2.344997 4.679847 3.571709 2.440044 8.326559 3.842381 4.216729 2.448520 3.610367 4.810821 1.400068 4.637973 2.824627 0.000000 4.125255 6.284578 1.360968 2.271811 7.643209 3.784624 4.905512 2.392981 4.950845 4.458977 2.755640 5.382106 1.379856 2.404002 0.000000 3.602998 5.921061 2.272064 1.360751 8.418643 4.289169 5.056275 2.771385 4.725667 5.119982 2.379908 5.470560 2.405452 1.378678 1.373751 0.000000 5.232383 5.349781 6.454235 7.651022 3.658337 2.522391 3.313981 3.773393 4.361804 1.389830 4.916438 4.367990 4.224657 6.134987 5.565308 6.371826 0.000000 4.139991 4.781840 5.410669 6.177367 3.658925 2.521516 3.384162 2.931604 3.562076 1.389671 3.712462 4.823642 3.426599 4.706524 4.444358 4.982083 2.415879 0.000000 6.325062 6.323955 7.250913 8.548269 2.386409 3.805962 4.544935 4.908597 5.396242 2.407359 6.011272 5.698554 5.220917 7.161343 6.483925 7.330185 1.394960 2.789877 0.000000 5.455877 5.851329 6.339549 7.258820 2.387234 3.805220 4.596290 4.295127 4.773018 2.407058 5.073885 6.054840 4.598821 5.982918 5.551360 6.160290 2.789595 1.394883 2.416023 0.000000 5.758913 8.062421 1.442126 1.442161 9.366359 5.939309 6.972323 4.500758 6.817796 6.564090 4.486540 7.336176 3.520656 3.519678 2.163281 2.163327 7.659988 6.362704 8.473491 7.321480 0.000000 6.418723 6.542194 7.200166 8.375485 1.361058 4.306263 5.072258 5.118494 5.567479 2.779645 6.076295 6.423726 5.376692 7.096681 6.477947 7.239187 2.415986 2.416120 1.394901 1.394928 8.322525 0.000000 8.080083 8.211667 8.505527 9.573905 1.426747 6.443295 7.154291 6.978973 7.313035 4.955876 7.744243 8.604500 7.108598 8.553490 7.955550 8.620327 4.793135 4.103840 3.670559 2.709194 9.481195 2.378087 0.000000 3.766378 4.534256 5.036742 5.998564 6.070238 1.100507 2.158310 2.103579 3.425358 2.118706 3.269186 2.551458 2.694290 4.439207 4.002641 4.698253 2.600799 3.335594 3.969030 4.484858 6.128452 4.735859 6.996036 0.000000 3.387336 2.619311 7.096739 7.428558 5.954320 2.189056 1.098818 3.454548 2.155498 2.594059 3.852370 2.119272 4.680072 5.249574 5.843674 6.074387 2.991886 3.495061 4.088634 4.470004 7.949805 4.715011 6.812047 2.669943 0.000000 2.062958 2.035171 6.385707 6.139822 6.066829 2.774025 2.179444 3.031300 1.096771 3.035842 2.721149 3.498353 4.317465 3.876592 5.076664 4.900900 4.156195 2.913744 4.965545 3.983947 6.916243 4.894348 6.422104 3.824318 2.497322 0.000000 2.735802 3.326642 6.024206 5.979790 8.379267 2.819418 2.200644 3.016897 2.836413 4.289437 2.977148 1.094497 4.061906 3.985309 4.815469 4.783741 5.018376 5.194770 6.381795 6.521326 6.615049 7.028443 9.166052 2.787217 3.058236 3.853572 0.000000 4.005935 3.894325 6.875869 7.321341 7.726151 2.779448 2.178884 3.717854 3.496098 3.924443 4.199538 1.095491 4.667328 5.404539 5.745065 6.050743 4.159476 5.135821 5.505563 6.275840 7.735598 6.430697 8.725944 2.368419 2.452809 4.332533 1.769625 0.000000 3.374498 2.590160 7.604261 7.513246 8.373243 3.499500 2.186340 4.205823 2.800719 4.637998 4.122915 1.094863 5.440486 5.291159 6.335413 6.273184 5.130790 5.568077 6.386436 6.742764 8.224718 7.096208 9.215460 3.605654 2.450905 3.789857 1.770231 1.763670 0.000000 4.619099 6.243796 2.734651 4.417478 6.198410 2.743832 4.231754 2.176065 4.863134 3.087037 3.428284 4.810719 1.085345 3.909760 2.145953 3.386514 3.830381 3.485201 4.742508 4.468061 4.061313 5.013747 6.808117 2.609927 4.917788 4.945963 4.589351 4.827465 5.884277 0.000000 2.572448 4.771875 4.420578 2.740667 9.141609 4.721348 4.827700 3.436916 3.957143 5.699046 2.170326 5.156754 3.909412 1.084869 3.387589 2.148701 7.042299 5.522070 8.055573 6.766731 4.066511 7.936545 9.288110 5.364920 5.839557 4.242859 4.464787 6.031364 5.632164 4.994440 0.000000 5.546889 5.542933 6.823848 8.074144 4.531189 2.733208 3.362327 4.110635 4.674632 2.160103 5.280204 4.064863 4.567721 6.534881 5.946595 6.781175 1.086421 3.404467 2.147888 3.875970 8.063302 3.396354 5.763679 2.415058 2.984289 4.700628 4.769098 3.602580 4.812914 4.110406 7.446016 0.000000 3.553532 4.530989 4.969794 5.390255 4.517386 2.755080 3.501894 2.641660 3.260125 2.173246 3.081174 4.918485 3.185373 3.904626 3.942339 4.246026 3.412400 1.085613 3.874959 2.132556 5.727090 3.386202 4.699985 3.713420 3.848817 2.539684 5.118090 5.421347 5.630395 3.545392 4.640633 4.320659 0.000000 2.685671 0.972184 8.017835 7.316779 7.841857 4.425088 3.205763 4.684342 1.949481 4.954863 3.962552 3.866240 6.057472 4.908268 6.668579 6.192118 5.878879 4.997784 6.715333 5.959208 8.336552 6.750542 8.184150 5.296580 3.351434 2.115926 4.218485 4.852032 3.550275 6.783201 4.861953 6.203527 4.627694 0.000000 7.285996 7.129667 8.114258 9.531817 2.634611 4.672303 5.330289 5.857677 6.300483 3.390715 7.001381 6.341159 6.122642 8.173770 7.410047 8.317140 2.151104 3.876415 1.086551 3.402934 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258 259 260 261 262 263 264 265 266 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13224 0.85938 0.94151 0.88936 1.09187 1.09183 1.28795 0.23091 0.25728 0.42004 1.13232 0.85943 0.94796 0.89821 1.34015 1.06210 1.05543 0.52259 0.32585 0.25773 1.13233 0.85927 0.95273 0.89465 1.08561 1.12829 1.23416 0.23829 0.30653 0.38820 1.13233 0.85927 0.95373 0.89263 1.17054 1.04797 1.22820 0.34768 0.20241 0.38196 1.13220 0.85947 0.93884 0.88026 1.15293 1.20475 1.11772 0.33118 0.35738 0.26149 1.17423 0.81387 0.71485 0.69234 0.86675 0.87131 0.92334 0.02452 0.05323 0.22948 1.17429 0.81402 0.72348 0.57910 0.92402 0.86481 0.84730 0.16846 0.03246 -0.00689 1.17425 0.81389 0.74043 0.39434 0.88539 0.89542 0.84764 -0.01281 -0.12425 0.00583 1.17446 0.81398 0.75475 0.55889 0.77237 0.77308 0.96493 0.16006 0.06347 0.15539 1.17432 0.81384 0.75249 0.38145 0.89213 0.82915 0.89603 -0.11653 0.07981 -0.23347 1.17431 0.81385 0.76404 0.31780 0.92908 0.78315 0.87106 0.00720 0.02821 0.13084 1.17420 0.81429 0.72467 0.69576 0.91566 0.92034 0.89138 0.20068 0.21947 0.18486 1.17424 0.81402 0.74132 0.56189 0.88896 0.90324 0.87460 0.17021 0.16360 0.24817 1.17420 0.81408 0.73867 0.55695 0.90489 0.89390 0.88520 0.20188 0.14220 0.22506 1.17421 0.81386 0.77002 0.26871 0.94783 0.79050 0.89815 0.03562 0.03225 0.12204 1.17424 0.81387 0.77345 0.26671 0.80122 0.92733 0.89943 0.05446 -0.00965 0.10953 1.17433 0.81401 0.74983 0.54502 0.91031 0.82276 0.90874 0.08164 0.22775 0.21532 1.17433 0.81388 0.74997 0.55288 0.92322 0.81432 0.90332 0.14233 0.17732 0.16859 1.17430 0.81407 0.74738 0.53434 0.93051 0.82881 0.89151 0.15159 0.17793 0.11312 1.17426 0.81403 0.74585 0.52651 0.90928 0.84770 0.90841 0.06450 0.24412 0.17930 1.17445 0.81398 0.77273 0.59959 0.84289 0.85522 0.86007 0.10444 0.09270 0.14504 1.17438 0.81399 0.77783 0.26858 0.80921 0.82853 0.93501 0.03254 0.09903 -0.07581 1.17428 0.81430 0.74875 0.67885 0.98507 0.90818 0.77449 0.23650 0.15781 0.08659 0.51697 0.25822 0.51716 0.23229 0.52671 0.24553 0.51436 0.24712 0.51539 0.27603 0.51205 0.23499 0.51521 0.21256 0.51133 0.21264 0.52079 0.23145 0.52062 0.22480 0.49679 0.14389 0.51583 0.23331 0.52063 0.22952 0.52030 0.24519 0.52013 0.24386 0.51668 0.25927 0.51653 0.23246 0.51687 0.26121 1.3488 -2.0709 -1.9270 3.1339 -133.2518 -134.6558 -121.6979 5.0285 -8.6266 4.2200 -3.3833 -4.7873 8.1706 5.0285 -8.6266 4.2200 -40.6085 -68.8682 -15.7176 -2.4641 -63.1203 -20.3915 28.7740 19.3098 -31.0812 24.7150 -6617.6349 -3235.4368 -880.8929 81.0087 -231.0994 120.2914 -25.8038 33.9999 -93.7353 -1429.8475 -1166.1562 -587.0863 93.9689 -47.8961 -31.8099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:12,23,17,18,19,20,13,14,21,7,10,22,8,11,15,16,6,9,2,5,3,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOOOOCCC3CC3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s6;s1s8;s7;s8;s11;s3s13;s4s14s15;s10;s10;s17;s18;s3s4;s5s19s20;s5;s6;s7;s9;s12;s12;s12;s13;s14;s17;s18;s2;s19;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344824 0.000000 5.589937 7.766372 0.000000 4.904102 7.245315 2.406939 0.000000 7.607339 7.620676 8.767702 9.802385 0.000000 2.976121 3.778598 5.084168 5.740348 5.789770 0.000000 2.501257 2.422926 6.289015 6.496954 6.489942 1.568686 0.000000 2.485546 4.194036 3.784926 4.213608 6.616647 1.528265 2.542254 0.000000 1.499956 1.427240 6.486486 6.197901 6.701301 2.505819 1.531629 2.847150 0.000000 3.895808 4.418818 5.672730 6.510503 4.253386 1.539036 2.569667 2.568340 3.166691 0.000000 1.411400 3.629811 4.185878 3.756262 7.429608 2.569689 2.860886 1.421414 2.465537 3.562634 0.000000 3.012911 2.913716 6.552053 6.667595 7.930682 2.587423 1.543063 3.191652 2.549427 3.912636 3.356274 0.000000 3.767951 5.617910 2.528656 3.642984 6.953121 2.558734 3.853406 1.427117 4.270490 3.282088 2.453671 4.326747 0.000000 2.389561 4.731384 3.649230 2.518379 8.450243 3.893557 4.264285 2.494884 3.742373 4.804708 1.424485 4.552294 2.877524 0.000000 4.187150 6.344576 1.422505 2.325023 7.991192 3.824424 4.932835 2.421538 5.067583 4.542495 2.777475 5.262204 1.391617 2.451401 0.000000 3.653522 5.976747 2.328169 1.416495 8.670910 4.339499 5.093124 2.811308 4.856041 5.163702 2.396092 5.350931 2.447262 1.391771 1.411783 0.000000 5.105003 5.133501 6.809142 7.858116 3.684338 2.554107 3.259503 3.854290 4.114863 1.422477 4.905435 4.479042 4.448186 6.189755 5.780939 6.518725 0.000000 4.084026 4.876373 5.559466 6.241396 3.765772 2.595436 3.557006 2.973417 3.591857 1.413513 3.688904 4.981977 3.515226 4.696594 4.506420 5.006757 2.429035 0.000000 6.175368 6.093952 7.683523 8.792355 2.385075 3.860678 4.524003 5.015458 5.146663 2.466982 6.005443 5.824609 5.495479 7.222649 6.755152 7.510123 1.404878 2.817586 0.000000 5.362914 5.884479 6.597511 7.376439 2.499586 3.896956 4.753198 4.377637 4.743167 2.468830 5.060142 6.232018 4.772800 5.988725 5.699871 6.238315 2.819408 1.415177 2.451910 0.000000 5.960821 8.268622 1.485050 1.489795 9.874434 6.130457 7.147202 4.681083 7.096892 6.790085 4.652425 7.331175 3.680102 3.679071 2.313841 2.313876 8.031153 6.545737 8.905711 7.587075 0.000000 6.285575 6.425987 7.593823 8.583331 1.404624 4.390097 5.146895 5.229262 5.411960 2.852072 6.071723 6.586549 5.633800 7.139461 6.723775 7.392514 2.441871 2.444958 1.418391 1.415244 8.711424 0.000000 8.128169 8.310617 9.066749 9.964586 1.464818 6.674211 7.410146 7.257791 7.378845 5.155749 7.923576 8.906750 7.520566 8.777550 8.376050 8.957284 4.892387 4.304801 3.725563 2.890601 10.042866 2.451870 0.000000 3.865279 4.556280 5.159424 6.138203 6.184195 1.108866 2.155095 2.145150 3.431230 2.144871 3.348587 2.645602 2.722221 4.556274 4.058275 4.795114 2.683010 3.380841 4.056291 4.560392 6.337061 4.827832 7.197550 0.000000 3.429576 2.657325 7.207458 7.543458 6.041977 2.186678 1.106179 3.473596 2.131505 2.636497 3.898237 2.173150 4.707002 5.315848 5.884618 6.131171 2.851664 3.721023 4.006029 4.677808 8.143593 4.791433 7.079336 2.592249 0.000000 2.096426 2.110309 6.594874 6.380320 5.838335 2.709241 2.196449 3.079744 1.111150 2.806065 2.820647 3.522221 4.407435 4.028275 5.214914 5.060769 3.777870 2.870680 4.576018 3.861147 7.230694 4.610407 6.402228 3.762958 2.501170 0.000000 2.742671 3.360398 5.838179 5.795497 8.507286 2.826602 2.201609 2.874467 2.867044 4.318244 2.844938 1.103955 3.871329 3.814508 4.585688 4.557971 5.112632 5.242023 6.480074 6.592917 6.494641 7.122493 9.389296 2.892990 3.102429 3.870851 0.000000 4.040640 3.892567 6.813127 7.248569 8.032008 2.866525 2.185291 3.682004 3.502120 4.117608 4.167353 1.105447 4.590373 5.345961 5.636087 5.950072 4.406964 5.366582 5.773538 6.550541 7.730994 6.720184 9.128731 2.486254 2.489393 4.358581 1.788884 0.000000 3.321315 2.547080 7.508755 7.383591 8.541028 3.542106 2.186921 4.129529 2.764338 4.729508 4.022536 1.102474 5.341824 5.148498 6.192621 6.107942 5.214772 5.732803 6.485085 6.920875 8.177774 7.244174 9.509164 3.698535 2.536528 3.802747 1.785226 1.793343 0.000000 4.669348 6.281915 2.840871 4.495970 6.629187 2.766639 4.240602 2.192451 4.923521 3.235351 3.449577 4.729878 1.093917 3.971419 2.171551 3.443375 4.139174 3.609472 5.122071 4.707533 4.223947 5.366330 7.288373 2.592544 4.924429 5.002880 4.421960 4.757708 5.807936 0.000000 2.592488 4.799565 4.514535 2.855278 9.183655 4.759076 4.859940 3.477300 4.071564 5.654309 2.189850 5.064201 3.968876 1.091506 3.454844 2.186817 7.036787 5.475746 8.041496 6.713108 4.243618 7.903459 9.435730 5.481258 5.890929 4.381445 4.311341 5.964944 5.464936 5.062789 0.000000 5.425812 5.250792 7.198507 8.307719 4.546873 2.739419 3.217030 4.189089 4.379076 2.182607 5.279166 4.141986 4.792715 6.609778 6.176308 6.948950 1.097678 3.426708 2.162330 3.917024 8.460385 3.431954 5.852085 2.498652 2.674132 4.291978 4.879407 3.829064 4.853864 4.415449 7.463250 0.000000 3.573844 4.807962 4.912402 5.318276 4.660550 2.811537 3.747209 2.611029 3.474779 2.173108 3.039912 5.073264 3.109323 3.833332 3.832646 4.142287 3.426375 1.095857 3.913213 2.169252 5.730274 3.432467 4.954789 3.715304 4.175413 2.781178 5.126055 5.610616 5.814480 3.479338 4.569324 4.338497 0.000000 2.502755 0.990542 8.069917 7.291484 7.976739 4.491440 3.290875 4.690368 1.990901 5.024985 3.889801 3.811407 6.087207 4.788148 6.659948 6.115294 5.831796 5.240592 6.684844 6.178039 8.427050 6.839069 8.516673 5.364614 3.566034 2.371501 4.096297 4.834680 3.423603 6.843534 4.658691 6.070236 5.031481 0.000000 7.134309 6.840897 8.618809 9.826114 2.562114 4.740633 5.286708 5.989641 6.016145 3.465379 7.013498 6.479058 6.441119 8.261541 7.734094 8.540358 2.187082 3.911704 1.094303 3.434167 9.889317 2.167231 4.023546 4.777159 4.620537 5.500161 7.221262 6.294737 7.083501 5.975711 9.085261 2.511619 5.007209 7.472536 0.000000 5.823381 6.482536 6.811340 7.449007 2.792780 4.765835 5.605028 4.993679 5.369286 3.449526 5.502484 7.089329 5.292358 6.239299 6.011391 6.442939 3.913278 2.171704 3.451763 1.094067 7.667132 2.191603 2.589938 5.498466 5.607866 4.399837 7.367009 7.494565 7.750882 5.310386 6.879910 5.010904 2.481745 6.630303 4.346562 0.000000 6.622837 8.937391 2.120817 2.121021 9.948920 6.794099 7.876382 5.368802 7.733284 7.256398 5.338095 8.209528 4.351747 4.345829 3.045747 3.043819 8.494165 6.818100 9.232473 7.708946 1.103961 8.882897 9.965519 7.069764 8.832835 7.729782 7.427388 8.636281 9.059594 4.820497 4.834717 9.026244 5.962193 9.030350 10.225691 7.642145 0.000000 6.611354 8.892229 2.120929 2.121026 10.818114 6.781647 7.740518 5.361464 7.783253 7.579344 5.334003 7.724790 4.345898 4.342939 3.043390 3.041186 8.776288 7.471463 9.723533 8.560076 1.103960 9.630033 11.050948 6.862626 8.762223 8.034654 6.810008 8.054473 8.553198 4.815657 4.831844 9.103195 6.702730 9.085348 10.674383 8.699846 1.839593 0.000000 8.154656 8.641695 8.435953 9.428226 2.133749 6.677320 7.601715 7.071747 7.581125 5.206642 7.773608 9.069236 7.140817 8.497894 7.885113 8.521499 5.120348 4.230476 4.092660 2.878246 9.392422 2.776204 1.107494 7.176363 7.413980 6.627305 9.437916 9.293221 9.761601 6.874342 9.193921 6.118788 4.744065 8.842794 4.516605 2.384359 9.231846 10.404084 0.000000 9.183685 9.245869 10.085806 11.041704 2.048443 7.668827 8.368422 8.317826 8.374995 6.135887 9.007973 9.854077 8.563954 9.876513 9.435331 10.046294 5.715762 5.371166 4.433296 3.963166 11.080746 3.328883 1.099906 8.136454 7.957194 7.401495 10.385737 10.027065 10.431835 8.275915 10.532209 6.595275 6.051371 9.454633 4.490591 3.683855 10.975797 12.083739 1.804530 0.000000 7.730436 7.833047 9.171080 9.803007 2.133988 6.666089 7.243425 7.184753 6.995472 5.207010 7.663565 8.777239 7.592854 8.488115 8.385622 8.798071 5.124299 4.229367 4.096938 2.875990 10.033364 2.775547 1.107482 7.333452 6.934853 5.950538 9.251812 9.121921 9.293515 7.518655 9.039712 6.126420 4.750522 7.927088 4.525544 2.384176 9.952986 11.072775 1.809819 1.804531 0.000000 0.3378016 0.1624544 0.1264756 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= 259 260 260 260 260 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13066 LenP2D= 41501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.38D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 258 258 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1071.06250259265 -1071.15772843357 -0.095225840921 -1071.36305047375 -0.205322040184 -1071.37432193604 -0.011271462287 -1071.39871254012 -0.024390604076 -1071.40119781497 -0.002485274852 -1071.40126357978 -0.000065764810 -1071.40127307742 -0.000009497641 -1071.40150182931 -0.000228751897 -1071.40150185009 -0.000000020771 -1071.40150239702 -0.000000546931 -1071.40150265723 -0.000000260216 -1071.40150267590 -0.000000018663 -1071.40150267680 -0.000000000901 -1071.40150267691 -0.000000000112 -1071.40150267688 0.000000000027 -1071.40150267692 -0.000000000036 -1071.40150268 17 1.068101444897e+03 -6.365888215284e+03 2.294913043570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284888. IVT= 234624 IEndB= 234624 NGot= 2818572288 MDV= 2187804349 LenX= 2187804349 LenY= 2187733152 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.30664087e-01 -8.14736746e-01 -7.58146953e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013957415 0.018714815 -0.013491435 -0.005072580 0.006044443 0.011687225 -0.006741034 -0.023193105 0.009458064 -0.019165493 -0.008738118 -0.008428758 0.032238241 -0.004114964 0.016208501 0.002918832 -0.001027794 0.001671973 -0.007582159 0.008180823 0.008468866 0.008486821 0.007502488 -0.000878915 0.032207836 0.010842017 0.010781188 -0.034803620 0.008798158 0.001688824 -0.003109201 -0.016951416 0.010973639 -0.002256828 0.003670583 -0.002443363 0.002266809 0.000491699 0.002261189 -0.009493281 0.002764261 -0.009083605 0.042666524 0.022450081 0.016443611 0.013707328 0.044568458 -0.016772470 0.010822435 -0.001689010 0.003684488 0.007151019 -0.003377942 -0.008094536 0.010816379 0.004504674 0.014453606 -0.016256824 0.000827043 -0.012213554 -0.045581867 -0.057870514 0.003009988 -0.011252781 -0.000826909 -0.009443706 0.014064403 -0.010673921 -0.009155006 0.001193374 0.003713032 0.005496737 0.004938892 -0.002570281 -0.004818037 0.004344657 -0.013315776 -0.003644230 -0.006304161 -0.002154569 -0.000351724 0.003145023 -0.001978853 0.005711902 -0.000729454 0.005143312 -0.003108100 0.004306086 -0.002033358 0.003534098 -0.001708520 0.003708770 -0.003604336 -0.001561201 0.002961491 0.005628455 -0.007776149 -0.000154446 -0.000184486 -0.001503877 0.006477659 -0.016314102 0.006140671 -0.001799927 0.001527237 0.004946605 -0.004015940 -0.003541342 0.001690686 -0.005149591 -0.005005653 -0.005357542 0.000968732 0.004844507 -0.008019033 -0.003419436 -0.003343461 0.005607137 -0.000397333 0.003349949 -0.005426739 0.003120662 -0.006963228 0.057870514 0.012885525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1071.43546624222 -1071.43580450315 -0.000338260926 -1071.43579246705 0.000012036097 -1071.43580835074 -0.000015883692 -1071.43573266668 0.000075684062 -1071.43573174755 0.000000919135 -1071.43573323429 -0.000001486745 -1071.43573337904 -0.000000144746 -1071.43573341874 -0.000000039700 -1071.43573341936 -0.000000000621 -1071.43573341946 -0.000000000097 -1071.43573341944 0.000000000015 -1071.43573342 12 1.066375358121e+03 -6.302763349414e+03 2.264601995235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284888. IVT= 234624 IEndB= 234624 NGot= 2818572288 MDV= 2187804349 LenX= 2187804349 LenY= 2187733152 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810203 -18.807283 -18.793363 -18.786138 -18.777803 -10.016710 -10.005205 -9.970444 -9.965177 -9.965032 -9.964071 -9.952447 -9.921320 -9.916564 -9.913184 -9.912896 -9.911856 -9.911067 -9.908082 -9.907793 -9.906738 -9.904845 -9.877537 -1.025563 -0.984568 -0.968524 -0.942667 -0.933119 -0.791762 -0.780028 -0.748632 -0.700402 -0.687183 -0.686186 -0.679644 -0.645752 -0.626783 -0.616133 -0.589542 -0.568617 -0.565950 -0.551669 -0.528051 -0.511067 -0.495637 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0.400123 0.408747 0.412197 0.419466 0.425200 0.427720 0.436207 0.437554 0.442009 0.446996 0.454303 0.457893 0.464210 0.472954 0.492868 0.501969 0.515220 0.518158 0.532179 0.538292 0.556576 0.561832 0.584473 0.590101 0.596670 0.608085 0.623535 0.624446 0.628956 0.643817 0.655966 0.678694 0.705081 0.717966 0.726482 0.739441 0.754486 0.756161 0.779128 0.791765 0.795564 0.802286 0.816535 0.819668 0.826714 0.838094 0.853262 0.862018 0.893137 0.898614 0.916351 0.918363 0.933749 0.942727 0.957252 0.979389 0.984153 0.996707 1.013690 1.036002 1.039586 1.042999 1.051031 1.051199 1.057909 1.072304 1.078550 1.086397 1.096500 1.122084 1.126666 1.134386 1.160589 1.179288 1.187330 1.206316 1.214855 1.232043 1.258672 1.282618 1.293772 1.343443 1.355498 1.403407 1.430012 1.472090 1.506063 1.707680 1.763123 1.770540 1.789167 1.869550 22.277699 22.366640 22.455959 22.492090 22.510725 22.532525 22.549628 22.572978 22.580048 22.611733 22.653008 22.668594 22.684373 22.709524 22.724306 22.740607 22.789958 22.790998 41.516140 41.531957 41.549989 41.558171 41.598327 29.116412 29.116464 29.116522 29.115500 29.117142 15.959729 15.960599 15.953903 15.955687 15.957035 15.953581 15.958348 15.956505 15.954289 15.953945 15.956790 15.954672 15.953616 15.954415 15.954688 15.954101 15.954384 15.956501 2.307999 2.412129 2.539071 2.814210 2.664191 1.563444 1.552855 1.512390 1.730470 1.697033 1.717078 1.618294 1.618999 1.751781 1.629330 1.822004 1.596252 1.630100 1.509154 1.606868 1.793035 1.645010 1.368450 1.384815 1.522186 1.185616 1.532068 1.417712 1.487983 1.409972 1.157298 1.826396 1.223396 1.318486 1.539597 1.228635 1.388465 1.249191 1.310651 1.262616 1.601618 1.207871 1.552325 1.744386 1.618425 2.491964 1.821429 1.868859 1.729418 1.446993 1.760173 1.996899 1.717069 1.672438 2.244238 1.811107 1.164770 1.710888 1.694376 2.002374 1.413206 1.515485 1.636958 1.850288 2.170464 1.548085 1.886407 2.406342 2.215082 1.954637 1.374113 1.375137 1.321567 1.671007 1.483844 1.458291 1.410458 1.430503 1.780305 1.571932 1.543639 1.430001 1.394821 1.455232 1.447731 1.843376 1.205327 1.536822 1.452603 1.533359 1.667518 1.369198 1.500817 1.687076 1.976817 1.450225 1.878258 1.581857 1.162237 1.161785 2.025571 1.330308 1.693184 1.543420 1.655625 1.623011 1.458799 1.641909 1.839139 1.431875 1.973093 1.701010 1.397573 1.706101 1.406548 1.363692 1.455791 1.715362 2.037147 1.627286 1.852909 1.700906 1.602619 2.373521 1.730465 1.979665 2.053700 1.975431 1.914981 2.134689 2.146961 2.025664 2.021840 2.111192 2.036833 1.815876 1.967812 2.243263 2.116234 2.006933 1.895086 1.982548 1.746651 1.972930 1.948744 2.046627 2.041849 2.058026 1.763174 2.003700 2.016797 2.445109 2.188832 2.747229 3.015451 2.584019 3.012011 2.398850 2.470642 2.225511 2.156018 2.237077 2.196909 2.458695 2.657377 2.422024 2.523132 2.617968 2.320078 2.448552 2.660366 2.614244 2.535755 2.764403 3.041467 3.001602 2.749935 2.936864 2.641194 2.827711 2.857273 2.821937 2.862780 2.895554 2.758641 2.760890 2.812014 2.798782 2.889863 2.741487 2.708014 2.881054 2.977620 2.739627 2.612259 2.988160 2.864910 2.857450 2.736685 2.900811 2.844405 2.846742 2.868861 2.799920 2.743583 3.033640 2.903778 2.745153 2.832327 2.848519 2.845534 2.950308 2.932742 3.197291 3.052041 5.198015 5.254622 5.458517 5.364884 5.394843 57.407314 57.404390 57.393602 57.405700 57.390914 57.410022 57.406238 57.404369 57.407832 57.398800 57.399042 57.403903 57.387857 57.397882 57.399252 57.397998 57.386769 57.383794 105.845896 105.845337 105.838656 105.841503 105.840790 1.066375358121D+03 PT3369.400S 2017-07-20T19:08:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.202388 -0.401765 -0.220060 -0.216706 -0.236230 -0.363911 -0.121044 0.379883 -0.191382 0.530784 0.180467 -0.741315 -0.540246 -0.537037 0.146807 0.189415 -0.449705 -0.420160 -0.363553 -0.413962 -0.261113 0.336719 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0.51304 0.24157 0.51184 0.26783 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.264999 -0.418359 -0.270577 -0.267972 -0.266031 -0.366707 -0.121151 0.365098 -0.125004 0.474423 0.181558 -0.728000 -0.527200 -0.518549 0.160087 0.210672 -0.410140 -0.393751 -0.363341 -0.376938 -0.202729 0.318417 -0.537772 0.230130 0.249257 0.239488 0.237238 0.204585 0.252333 0.266222 0.272264 0.235427 0.252950 0.362339 0.249539 0.239624 0.234556 0.235802 0.221495 0.245393 0.220323 0.00000 3.75636854e-01 -7.75736128e-01 -6.17885127e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9548 -1.9717 -1.5705 2.6955 -130.5033 -131.7906 -123.9377 1.7594 -7.5461 5.0523 -1.7594 -3.0468 4.8062 1.7594 -7.5461 5.0523 -43.6013 -65.5720 -10.2487 -13.2473 -79.6606 -20.3325 26.5767 18.0471 -34.1150 32.2433 -6916.5085 -3122.4771 -908.7952 46.6888 -191.9739 32.1514 -72.1304 100.2700 -110.9025 -1433.4402 -1264.3868 -580.2175 103.8103 0.2956 -61.4366 0 -1071.4357334 8.407E-9 1.5E-4 -1.3080672,-2.2652068,3.573274,1.3080582,-5.6103641,3.756273 C01 [X(C18H18O5)] 0.3756369 -0.7757361 -0.6178851 @ 0.000821737 0.000056622 0.000210947 0.000058085 0.000451611 -0.000009714 -0.000080177 -0.000046077 -0.000076580 -0.000042486 -0.000087090 -0.000004902 -0.000095120 -0.000079281 -0.000155633 0.000061501 0.000213400 -0.000039461 -0.000007852 -0.000121883 0.000175021 0.000019930 -0.000181220 0.000047410 -0.000773670 -0.000630084 -0.000107434 -0.000151157 -0.000014283 0.000070552 -0.000204304 0.000152732 -0.000134068 -0.000026224 0.000108810 0.000078045 0.000062249 0.000144898 -0.000025421 0.000057266 0.000094010 -0.000005565 0.000152534 -0.000119514 0.000215547 -0.000049385 0.000176911 -0.000144160 0.000005670 -0.000005085 -0.000053594 0.000126890 -0.000032661 -0.000058859 0.000021622 0.000019701 0.000046106 -0.000220087 0.000022193 -0.000027657 -0.000000098 0.000014467 0.000000802 0.000206309 -0.000104134 -0.000005113 0.000180357 0.000147560 0.000292559 0.000001794 -0.000004551 0.000042412 0.000000803 -0.000043674 -0.000047322 0.000077299 -0.000005472 -0.000028406 0.000005470 -0.000004079 -0.000003951 -0.000012707 -0.000024858 0.000024590 -0.000000342 -0.000021627 -0.000007753 0.000003717 -0.000028949 0.000003388 -0.000031117 -0.000008600 -0.000008963 0.000022015 0.000009851 0.000029257 -0.000026637 0.000008648 -0.000000692 -0.000048670 0.000016548 -0.000118153 0.000004509 -0.000002727 0.000012881 0.000049417 0.000002156 -0.000014750 -0.000011443 -0.000013048 -0.000025199 -0.000030400 0.000007248 0.000015554 -0.000064915 -0.000040721 -0.000066514 -0.000005834 -0.000011801 -0.000017376 -0.000056551 -0.000015948 -0.000077828 296.1895999999998 AuxInfo=1/0/N:12,23,17,18,19,20,13,14,21,7,10,22,8,11,15,16,6,9,2,5,3,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOOOOCCC3CC3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s6;s1s8;s7;s8;s11;s3s13;s4s14s15;s10;s10;s17;s18;s3s4;s5s19s20;s5;s6;s7;s9;s12;s12;s12;s13;s14;s17;s18;s2;s19;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000146595 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1895999999998 0 1 AuxInfo=1/0/N:12,23,17,18,19,20,13,14,21,7,10,22,8,11,15,16,6,9,2,5,3,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOOOOCCC3CC3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s6;s1s8;s7;s8;s11;s3s13;s4s14s15;s10;s10;s17;s18;s3s4;s5s19s20;s5;s6;s7;s9;s12;s12;s12;s13;s14;s17;s18;s2;s19;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7707.inp" -scrdir="/scratch/" chk=000146595-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146595 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000831 0.000160 0.072455 0.020049 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.039860e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1900.3502717431 266 624 266 83 83 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:12,23,17,18,19,20,13,14,21,7,10,22,8,11,15,16,6,9,2,5,3,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOOOOCCC3CC3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s6;s1s8;s7;s8;s11;s3s13;s4s14s15;s10;s10;s17;s18;s3s4;s5s19s20;s5;s6;s7;s9;s12;s12;s12;s13;s14;s17;s18;s2;s19;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344824 0.000000 5.589937 7.766372 0.000000 4.904102 7.245314 2.406939 0.000000 7.607339 7.620675 8.767702 9.802384 0.000000 2.976121 3.778597 5.084168 5.740349 5.789770 0.000000 2.501257 2.422926 6.289014 6.496954 6.489941 1.568685 0.000000 2.485545 4.194036 3.784926 4.213608 6.616647 1.528265 2.542254 0.000000 1.499956 1.427240 6.486487 6.197901 6.701300 2.505819 1.531629 2.847150 0.000000 3.895808 4.418818 5.672730 6.510503 4.253385 1.539036 2.569667 2.568340 3.166691 0.000000 1.411400 3.629811 4.185878 3.756262 7.429608 2.569690 2.860886 1.421414 2.465537 3.562634 0.000000 3.012911 2.913716 6.552053 6.667596 7.930682 2.587423 1.543063 3.191652 2.549427 3.912637 3.356273 0.000000 3.767951 5.617910 2.528657 3.642985 6.953120 2.558733 3.853406 1.427117 4.270490 3.282087 2.453672 4.326746 0.000000 2.389560 4.731384 3.649230 2.518379 8.450244 3.893558 4.264285 2.494885 3.742374 4.804708 1.424486 4.552294 2.877525 0.000000 4.187150 6.344576 1.422505 2.325023 7.991192 3.824424 4.932834 2.421538 5.067583 4.542495 2.777474 5.262204 1.391617 2.451402 0.000000 3.653522 5.976747 2.328169 1.416495 8.670911 4.339499 5.093123 2.811308 4.856041 5.163703 2.396092 5.350931 2.447263 1.391771 1.411783 0.000000 5.105002 5.133501 6.809143 7.858116 3.684337 2.554107 3.259503 3.854290 4.114862 1.422477 4.905435 4.479042 4.448186 6.189755 5.780939 6.518725 0.000000 4.084026 4.876373 5.559466 6.241396 3.765772 2.595436 3.557006 2.973418 3.591857 1.413513 3.688904 4.981978 3.515226 4.696595 4.506420 5.006757 2.429035 0.000000 6.175368 6.093952 7.683522 8.792355 2.385075 3.860677 4.524002 5.015458 5.146662 2.466981 6.005443 5.824609 5.495478 7.222649 6.755151 7.510123 1.404878 2.817586 0.000000 5.362915 5.884479 6.597511 7.376439 2.499585 3.896956 4.753198 4.377638 4.743167 2.468829 5.060143 6.232018 4.772800 5.988726 5.699871 6.238316 2.819407 1.415177 2.451909 0.000000 5.960820 8.268621 1.485049 1.489795 9.874434 6.130457 7.147202 4.681083 7.096892 6.790085 4.652425 7.331175 3.680103 3.679071 2.313842 2.313876 8.031153 6.545737 8.905711 7.587075 0.000000 6.285574 6.425986 7.593823 8.583330 1.404625 4.390097 5.146895 5.229262 5.411960 2.852072 6.071722 6.586549 5.633799 7.139461 6.723774 7.392514 2.441870 2.444957 1.418391 1.415243 8.711424 0.000000 8.128170 8.310617 9.066749 9.964586 1.464818 6.674211 7.410146 7.257791 7.378846 5.155749 7.923577 8.906751 7.520566 8.777551 8.376050 8.957285 4.892387 4.304801 3.725563 2.890602 10.042866 2.451871 0.000000 3.865279 4.556279 5.159423 6.138203 6.184195 1.108866 2.155095 2.145149 3.431230 2.144871 3.348587 2.645602 2.722221 4.556274 4.058275 4.795114 2.683010 3.380841 4.056290 4.560392 6.337060 4.827832 7.197550 0.000000 3.429576 2.657325 7.207458 7.543459 6.041977 2.186678 1.106180 3.473596 2.131504 2.636498 3.898237 2.173150 4.707002 5.315849 5.884618 6.131172 2.851664 3.721024 4.006029 4.677808 8.143593 4.791433 7.079336 2.592249 0.000000 2.096425 2.110309 6.594874 6.380320 5.838335 2.709241 2.196449 3.079744 1.111150 2.806065 2.820647 3.522221 4.407435 4.028275 5.214914 5.060769 3.777869 2.870681 4.576018 3.861147 7.230694 4.610407 6.402229 3.762958 2.501170 0.000000 2.742672 3.360398 5.838178 5.795498 8.507286 2.826602 2.201609 2.874467 2.867044 4.318244 2.844938 1.103955 3.871329 3.814508 4.585688 4.557970 5.112632 5.242023 6.480074 6.592917 6.494641 7.122493 9.389297 2.892990 3.102429 3.870851 0.000000 4.040640 3.892567 6.813126 7.248568 8.032008 2.866525 2.185291 3.682003 3.502120 4.117608 4.167352 1.105447 4.590373 5.345961 5.636086 5.950071 4.406964 5.366582 5.773538 6.550541 7.730993 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6.176308 6.948950 1.097678 3.426708 2.162330 3.917024 8.460385 3.431954 5.852085 2.498652 2.674133 4.291979 4.879407 3.829064 4.853865 4.415449 7.463250 0.000000 3.573844 4.807962 4.912402 5.318276 4.660550 2.811537 3.747209 2.611030 3.474779 2.173108 3.039912 5.073264 3.109323 3.833333 3.832646 4.142288 3.426376 1.095858 3.913213 2.169253 5.730274 3.432466 4.954789 3.715304 4.175414 2.781178 5.126056 5.610616 5.814481 3.479339 4.569324 4.338498 0.000000 2.502755 0.990542 8.069916 7.291483 7.976738 4.491440 3.290876 4.690367 1.990901 5.024985 3.889800 3.811407 6.087207 4.788148 6.659947 6.115293 5.831796 5.240592 6.684844 6.178039 8.427050 6.839069 8.516674 5.364614 3.566034 2.371501 4.096297 4.834680 3.423603 6.843534 4.658691 6.070236 5.031481 0.000000 7.134309 6.840897 8.618809 9.826114 2.562114 4.740632 5.286708 5.989641 6.016144 3.465378 7.013498 6.479058 6.441118 8.261541 7.734094 8.540358 2.187082 3.911704 1.094303 3.434167 9.889317 2.167232 4.023546 4.777159 4.620537 5.500161 7.221262 6.294736 7.083501 5.975711 9.085261 2.511618 5.007209 7.472536 0.000000 5.823380 6.482536 6.811340 7.449007 2.792781 4.765835 5.605028 4.993679 5.369285 3.449526 5.502484 7.089329 5.292358 6.239299 6.011390 6.442939 3.913278 2.171704 3.451763 1.094067 7.667132 2.191603 2.589939 5.498466 5.607866 4.399837 7.367008 7.494565 7.750882 5.310386 6.879909 5.010904 2.481745 6.630303 4.346562 0.000000 6.622837 8.937391 2.120818 2.121021 9.948920 6.794100 7.876382 5.368803 7.733285 7.256398 5.338095 8.209528 4.351748 4.345830 3.045748 3.043820 8.494166 6.818100 9.232472 7.708947 1.103962 8.882897 9.965519 7.069765 8.832836 7.729782 7.427389 8.636281 9.059594 4.820497 4.834717 9.026245 5.962193 9.030350 10.225691 7.642145 0.000000 6.611354 8.892228 2.120929 2.121025 10.818114 6.781648 7.740518 5.361464 7.783253 7.579344 5.334003 7.724789 4.345898 4.342939 3.043390 3.041185 8.776288 7.471463 9.723533 8.560076 1.103960 9.630032 11.050948 6.862626 8.762223 8.034654 6.810008 8.054472 8.553198 4.815657 4.831844 9.103195 6.702730 9.085347 10.674383 8.699846 1.839593 0.000000 8.154656 8.641695 8.435953 9.428226 2.133749 6.677320 7.601715 7.071747 7.581125 5.206641 7.773608 9.069236 7.140816 8.497895 7.885112 8.521500 5.120347 4.230475 4.092660 2.878246 9.392422 2.776204 1.107494 7.176363 7.413981 6.627305 9.437915 9.293221 9.761601 6.874342 9.193921 6.118787 4.744065 8.842794 4.516606 2.384359 9.231846 10.404083 0.000000 9.183685 9.245868 10.085806 11.041704 2.048443 7.668827 8.368422 8.317827 8.374995 6.135886 9.007974 9.854077 8.563954 9.876514 9.435331 10.046295 5.715762 5.371166 4.433296 3.963166 11.080746 3.328883 1.099905 8.136454 7.957194 7.401495 10.385737 10.027065 10.431835 8.275915 10.532208 6.595275 6.051370 9.454634 4.490591 3.683855 10.975797 12.083739 1.804530 0.000000 7.730437 7.833047 9.171081 9.803008 2.133988 6.666090 7.243426 7.184754 6.995472 5.207010 7.663566 8.777240 7.592854 8.488116 8.385622 8.798072 5.124299 4.229367 4.096939 2.875991 10.033364 2.775547 1.107482 7.333452 6.934853 5.950539 9.251813 9.121922 9.293516 7.518656 9.039712 6.126420 4.750522 7.927089 4.525545 2.384177 9.952986 11.072775 1.809819 1.804531 0.000000 C18H18O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:12,23,17,18,19,20,13,14,21,7,10,22,8,11,15,16,6,9,2,5,3,4,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:41OOOOOCCC3CC3C3CC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s2s7;s6;s1s8;s7;s8;s11;s3s13;s4s14s15;s10;s10;s17;s18;s3s4;s5s19s20;s5;s6;s7;s9;s12;s12;s12;s13;s14;s17;s18;s2;s19;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3378017 0.1624544 0.1264756 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= 15225 NPrTT= 78352 LenC2= 13066 LenP2D= 41501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.38D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 259 259 259 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1071.12336498195 -1071.20283563738 -0.079470655430 -1071.39882626235 -0.195990624969 -1071.40933052556 -0.010504263216 -1071.43272387256 -0.023393346992 -1071.43567953764 -0.002955665083 -1071.43575963761 -0.000080099972 -1071.43576959547 -0.000009957861 -1071.43574014672 0.000029448754 -1071.43574036603 -0.000000219316 -1071.43574071844 -0.000000352404 -1071.43574093828 -0.000000219845 -1071.43574095636 -0.000000018074 -1071.43574095703 -0.000000000675 -1071.43574095718 -0.000000000150 -1071.43574095722 -0.000000000041 -1071.43574096 16 1.066375304133e+03 -6.302763300998e+03 2.264601984165e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285328. IVT= 235064 IEndB= 235064 NGot= 2818572288 MDV= 2187803909 LenX= 2187803909 LenY= 2187732712 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062449. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.49D+02 9.91D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.28D+02 2.24D+00. 123 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 7.20D-01 6.66D-02. 123 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 7.91D-04 2.47D-03. 97 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.14D-07 2.73D-05. 11 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 7.94D-12 2.29D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 2.13D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 603 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.067 12.120 209.132 9.220 6.775 165.188 439.164 32.084 368.651 49.761 5.244 335.989 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3356.900S 2017-07-20T19:21:04.000+02:00 -18.81020 -18.80728 -18.79336 -18.78613 -18.77780 -10.01671 -10.00520 -9.97044 -9.96518 -9.96504 -9.96407 -9.95245 -9.92133 -9.91657 -9.91318 -9.91290 -9.91186 -9.91107 -9.90808 -9.90780 -9.90674 -9.90485 -9.87754 -1.02556 -0.98457 -0.96852 -0.94267 -0.93312 -0.79176 -0.78003 -0.74863 -0.70040 -0.68718 -0.68619 -0.67965 -0.64575 -0.62678 -0.61613 -0.58954 -0.56862 -0.56595 -0.55167 -0.52805 -0.51107 -0.49564 -0.48195 -0.46927 -0.46275 -0.45953 -0.45087 -0.43407 -0.42209 -0.41736 -0.41394 -0.40792 -0.40191 -0.39981 -0.38802 -0.37970 -0.37396 -0.36481 -0.35813 -0.35558 -0.33989 -0.33448 -0.33161 -0.32288 -0.31880 -0.31553 -0.31433 -0.31271 -0.30851 -0.29864 -0.28826 -0.28078 -0.27592 -0.26733 -0.24793 -0.24005 -0.22900 -0.21035 -0.19061 -0.17193 -0.04442 -0.03695 -0.02972 -0.01616 0.02566 0.04013 0.04206 0.05164 0.06006 0.07206 0.08760 0.08833 0.09047 0.10064 0.10322 0.10854 0.11896 0.12354 0.12929 0.13504 0.14080 0.14309 0.14865 0.15285 0.15733 0.16254 0.16649 0.16755 0.17254 0.17768 0.17871 0.18649 0.19115 0.19527 0.20442 0.21224 0.21443 0.22185 0.22949 0.23415 0.23607 0.24336 0.24550 0.25125 0.26267 0.27013 0.27089 0.27877 0.28374 0.29302 0.29430 0.30402 0.30975 0.31418 0.31710 0.32248 0.32968 0.33563 0.34390 0.34956 0.36361 0.36610 0.36963 0.37531 0.38118 0.38468 0.38979 0.39742 0.40012 0.40875 0.41220 0.41947 0.42519 0.42772 0.43621 0.43757 0.44201 0.44700 0.45431 0.45788 0.46421 0.47295 0.49288 0.50198 0.51522 0.51817 0.53218 0.53830 0.55656 0.56182 0.58448 0.59010 0.59668 0.60809 0.62353 0.62445 0.62895 0.64383 0.65596 0.67869 0.70508 0.71796 0.72648 0.73944 0.75449 0.75617 0.77913 0.79177 0.79557 0.80228 0.81653 0.81967 0.82671 0.83809 0.85326 0.86201 0.89314 0.89861 0.91635 0.91836 0.93375 0.94273 0.95725 0.97939 0.98415 0.99670 1.01369 1.03600 1.03959 1.04299 1.05103 1.05120 1.05790 1.07230 1.07855 1.08640 1.09649 1.12209 1.12667 1.13439 1.16059 1.17929 1.18733 1.20633 1.21486 1.23205 1.25867 1.28262 1.29377 1.34344 1.35550 1.40341 1.43002 1.47208 1.50606 1.70768 1.76313 1.77054 1.78917 1.86956 22.27770 22.36664 22.45596 22.49209 22.51073 22.53253 22.54963 22.57298 22.58005 22.61173 22.65301 22.66859 22.68437 22.70952 22.72431 22.74060 22.78996 22.79100 41.51614 41.53196 41.54999 41.55817 41.59833 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.265037 -0.418373 -0.270572 -0.267977 -0.266032 -0.367070 -0.121035 0.365160 -0.124934 0.474391 0.181637 -0.728016 -0.527223 -0.518627 0.160073 0.210765 -0.410129 -0.393659 -0.363278 -0.377061 -0.202753 0.318474 -0.537793 0.230184 0.249266 0.239480 0.237234 0.204581 0.252336 0.266217 0.272285 0.235440 0.252943 0.362337 0.249529 0.239642 0.234562 0.235807 0.221494 0.245397 0.220333 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C C C C C C C C C C C C C -0.265037 -0.056036 -0.270572 -0.267977 -0.266032 -0.136886 0.128231 0.365160 0.114547 0.474391 0.181637 -0.033866 -0.261006 -0.246341 0.160073 0.210765 -0.174688 -0.140716 -0.113749 -0.137419 0.267617 0.318474 0.149431 0.00000 3.92775298e-01 -8.04571143e-01 -5.68272471e-01 2.64066617e+02 1.21196884e+01 2.09131777e+02 9.22031289e+00 6.77455369e+00 1.65187570e+02 -81.5178 -13.0846 -7.4368 -4.0458 -0.0008 -0.0007 -0.0006 29.5837 31.6488 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -81.5113 29.4025 31.4741 41.5253 61.2372 95.8722 109.2273 143.3378 164.1563 169.4370 178.6526 210.4745 219.3565 234.3133 248.5010 259.5404 277.5921 297.4553 305.0734 345.0438 355.0774 367.7067 375.3713 413.5901 436.1723 447.2938 481.7308 507.1704 539.2177 551.6499 584.1832 624.9193 638.2381 645.8891 679.3260 694.8837 709.7290 726.8014 746.5968 756.0512 779.2663 782.7924 818.7059 826.2635 836.9482 845.9490 849.5947 854.4865 870.8879 881.2196 944.7613 959.9635 965.3264 977.3503 987.5214 1003.2506 1006.6604 1050.3176 1064.1511 1067.8937 1090.5686 1110.2525 1111.3001 1116.3272 1118.2881 1144.2394 1155.4838 1163.0309 1179.4105 1193.0524 1200.3588 1221.1503 1228.7688 1244.8777 1254.3497 1266.7207 1305.6010 1314.3186 1326.8843 1348.4601 1362.7415 1380.9347 1386.5849 1408.2237 1412.0550 1417.9458 1430.5471 1434.8398 1466.4065 1469.8118 1471.0431 1472.7268 1487.0439 1487.6023 1498.7958 1582.0944 1621.7315 1622.9523 1629.3067 2959.1383 2963.4446 2979.4553 2992.1410 3008.7323 3024.1102 3046.7674 3084.5970 3084.8436 3105.4865 3115.2924 3124.5467 3132.0960 3160.2834 3161.3860 3164.8457 3193.2056 3568.7094 2.3230 4.5818 4.3672 5.5752 4.8230 3.9534 4.2130 5.2257 3.9244 6.8479 4.8702 1.0930 3.5064 1.2954 2.8366 4.8574 5.1543 2.6654 2.0052 3.4534 5.4150 5.8390 3.8285 2.9737 3.5938 4.3983 4.4870 3.6097 4.9457 3.7771 5.6255 6.1781 5.2964 8.5561 9.9676 4.4823 4.5493 3.6889 6.9997 5.2076 5.8703 3.5805 1.4900 2.0703 2.3372 4.1201 1.5604 3.5825 2.4730 1.8027 1.4678 1.8942 1.3550 5.2183 8.6150 2.6602 3.2151 2.0341 1.4592 3.9917 2.2693 1.4095 1.2686 1.6791 1.0363 2.4282 1.4375 2.4862 1.2722 1.3533 2.1411 1.2837 3.1924 1.3695 1.5750 3.5077 1.2770 1.3777 1.5475 1.5838 1.2973 3.8827 1.2797 2.3743 4.0875 2.7547 3.6899 1.1693 1.0504 1.4370 1.5604 1.0869 1.0667 1.2899 2.3866 7.0834 7.0803 8.5819 8.2408 1.0329 1.0846 1.0833 1.0369 1.0533 1.0846 1.1039 1.0991 1.1188 1.0994 1.0895 1.0991 1.0884 1.0942 1.0929 1.0950 1.0933 1.0655 0.0091 0.0023 0.0025 0.0057 0.0107 0.0214 0.0296 0.0633 0.0623 0.1158 0.0916 0.0285 0.0994 0.0419 0.1032 0.1928 0.2340 0.1389 0.1100 0.2422 0.4022 0.4652 0.3178 0.2997 0.4028 0.5185 0.6135 0.5471 0.8472 0.6772 1.1311 1.4215 1.2712 2.1030 2.7102 1.2752 1.3501 1.1481 2.2988 1.7538 2.1003 1.2927 0.5884 0.8328 0.9646 1.7372 0.6636 1.5412 1.1051 0.8248 0.7719 1.0285 0.7439 2.9368 4.9499 1.5776 1.9196 1.3221 0.9736 2.6820 1.5902 1.0237 0.9231 1.2329 0.7636 1.8731 1.1308 1.9813 1.0426 1.1349 1.8177 1.1279 2.8399 1.2505 1.4601 3.3161 1.2826 1.4022 1.6052 1.6968 1.4195 4.3625 1.4496 2.7742 4.8019 3.2631 4.4491 1.4183 1.3308 1.8291 1.9895 1.3890 1.3898 1.6818 3.1588 10.4462 10.9713 13.3181 12.8892 5.3290 5.6117 5.6662 5.4694 5.6179 5.8442 6.0377 6.1613 6.2728 6.2471 6.2298 6.3222 6.2908 6.4389 6.4356 6.4622 6.5684 7.9955 13.3950 0.7393 0.3562 0.1818 0.3586 4.2860 0.8098 0.7124 2.2028 2.3786 4.4970 0.0706 1.6932 0.2758 17.2404 2.9366 2.3200 20.2798 61.6376 30.2904 8.9477 1.8210 47.1253 0.0496 2.5458 2.9926 14.9746 3.2485 20.5077 22.8124 11.1368 5.5442 5.6658 2.8691 0.4601 0.3474 9.3979 1.5694 10.6835 3.4072 0.5082 2.1629 33.0606 50.8306 11.9426 28.2183 24.6244 73.0096 82.9708 49.8489 4.2025 7.0006 0.1884 176.1480 39.8906 10.3622 69.0202 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