Gaussian 09 GINC-KIMIK2020 CBGUSER 000259617 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 313.2399031999998 0 1 AuxInfo=1/0/N:22,23,24,25,18,20,19,21,16,12,14,13,15,10,17,9,7,8,6,5,11,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47FONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s3s6;s5;s1s6;s7;s8;s7;s8;s10;s11s16;s12;s13;s14;s15;s3;s3;s18s20;s19s21;s9;s9;s10;s12;s13;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10833.inp" -scrdir="/scratch/" chk=000259617.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 000259617 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 19 16 14 12 12 12 12 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 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 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 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 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 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 25 11 4 33 9 22 23 5 7 8 6 10 9 11 12 14 13 15 26 27 16 28 17 18 29 19 30 20 31 21 32 17 34 35 24 36 25 37 24 38 25 39 40 41 42 43 44 45 46 47 1.3329 1.4494 0.992 1.5057 1.4918 1.4944 1.5314 1.5301 1.5277 1.4114 1.404 1.5081 1.4094 1.4033 1.4011 1.4026 1.4012 1.117 1.1174 1.3964 1.0927 1.3965 1.3969 1.0903 1.3969 1.0928 1.3982 1.0901 1.3979 1.0899 1.3953 1.0898 1.0892 1.3989 1.0887 1.3988 1.0886 1.3976 1.0886 1.3984 1.0886 1.1072 1.101 1.1039 1.102 1.1 1.1021 1.0883 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 A82 4 9 9 22 2 2 2 5 5 7 4 4 6 5 5 9 4 4 12 4 4 13 3 3 3 6 6 26 5 5 16 1 1 6 7 7 18 8 8 19 7 7 20 8 8 21 10 10 17 11 11 16 12 12 24 13 13 25 14 14 24 15 15 25 3 3 3 40 40 41 3 3 3 43 43 44 18 18 20 19 19 21 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 33 22 23 23 5 7 8 7 8 8 6 10 10 9 11 11 12 14 14 13 15 15 6 26 27 26 27 27 16 28 28 6 17 17 18 29 29 19 30 30 20 31 31 21 32 32 17 34 34 16 35 35 24 36 36 25 37 37 24 38 38 25 39 39 40 41 42 41 42 42 43 44 45 44 45 45 20 46 46 21 47 47 111.4141 111.7871 109.2207 110.491 109.7553 106.4435 104.4235 113.5196 112.3997 109.737 121.3818 119.0774 119.5242 123.2863 117.1873 119.5244 120.5836 119.9237 119.4897 118.8327 121.2825 119.8762 111.4823 112.3995 106.7 111.2075 109.1239 105.6062 121.5633 120.2238 118.2127 119.5023 116.7611 123.7332 120.1516 120.2272 119.6197 120.0171 119.3425 120.6393 120.2223 119.8474 119.9205 119.8798 120.4194 119.7 120.131 119.939 119.9292 117.8096 121.1577 121.0328 120.2039 119.8146 119.9807 120.0985 119.8524 120.049 120.1559 119.7978 120.0459 120.2304 119.7778 119.9917 114.9593 109.9402 108.067 108.0099 108.7122 106.8533 108.7787 115.0544 109.0353 108.4372 106.797 108.4287 119.7737 120.0846 120.141 119.8976 120.0505 120.0519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 22 22 22 23 23 23 9 9 9 23 23 23 9 9 9 22 22 22 2 2 7 7 8 8 2 2 5 5 8 8 2 2 5 5 7 7 4 4 10 10 4 4 6 6 5 5 5 11 11 11 5 5 9 9 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 5 5 28 28 1 1 6 6 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 10 10 34 34 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 9 9 9 9 9 9 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 5 7 8 6 26 27 6 26 27 40 41 42 40 41 42 43 44 45 43 44 45 6 10 6 10 6 10 12 14 12 14 12 14 13 15 13 15 13 15 9 11 9 11 16 28 16 28 3 26 27 3 26 27 1 17 1 17 18 29 18 29 20 31 20 31 19 30 19 30 21 32 21 32 17 34 17 34 16 35 16 35 24 36 24 36 25 37 25 37 24 38 24 38 25 39 25 39 11 35 11 35 20 46 20 46 21 47 21 47 18 46 18 46 19 47 19 47 -22.6761 100.5605 -143.3693 -53.3123 72.3273 -172.367 -175.9006 -50.261 65.0446 -47.672 -169.7881 73.9323 74.1886 -47.9276 -164.2072 -175.5321 62.6187 -59.4157 61.1071 -60.7422 177.2235 -52.3658 129.1193 -171.3342 10.1509 63.3742 -115.1408 155.0092 -24.3478 -84.1404 96.5026 42.5634 -136.7937 -32.5517 148.5128 -151.4654 29.5991 81.2016 -97.7338 3.4712 -176.0066 -178.0204 2.5018 177.4637 -2.7 -1.0793 178.757 118.6853 -7.6115 -123.7134 -61.8486 171.8547 55.7527 176.9554 -2.3543 -2.5429 178.1474 -179.9375 -0.3872 -0.5777 178.9726 179.919 1.0605 0.5549 -178.3036 -179.1568 1.2227 -0.2061 -179.8265 178.9917 -1.3367 0.0672 179.7389 -0.7013 179.6358 179.4592 -0.2037 -178.6856 1.3113 0.6415 -179.3616 0.1796 179.8756 -179.3735 0.3225 0.2288 -179.9149 179.8443 -0.2995 -0.1337 -179.8889 178.724 -1.0311 0.049 179.9455 -179.625 0.2715 0.921 -179.0759 -179.416 0.587 0.245 179.943 -179.4505 0.2475 -0.1124 179.877 -179.9684 0.021 -0.2681 -179.966 179.4865 -0.2114 -0.0268 179.9838 -179.923 0.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16914 LenP2D= 53396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.77D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00147 0.00219 0.00406 0.00477 0.00686 0.00853 0.01122 0.01316 0.01475 0.01675 0.01685 0.01754 0.02021 0.02041 0.02071 0.02084 0.02095 0.02101 0.02106 0.02108 0.02111 0.02112 0.02113 0.02116 0.02118 0.02118 0.02125 0.02135 0.02139 0.02146 0.02149 0.02368 0.02437 0.02654 0.03029 0.05830 0.06310 0.06573 0.06767 0.07278 0.07334 0.07480 0.09284 0.09654 0.10255 0.12909 0.14161 0.15595 0.15615 0.15794 0.15983 0.15988 0.15999 0.15999 0.15999 0.16000 0.16000 0.16004 0.16006 0.16009 0.16016 0.16029 0.16057 0.16108 0.16622 0.16770 0.17664 0.19127 0.19742 0.20282 0.21960 0.21992 0.22003 0.22022 0.22082 0.22424 0.23504 0.23573 0.23912 0.24138 0.24293 0.25563 0.27443 0.28222 0.29190 0.30477 0.31176 0.31519 0.31835 0.32399 0.32692 0.32976 0.33182 0.33414 0.33468 0.33561 0.33581 0.34149 0.34533 0.34559 0.34784 0.34804 0.34840 0.34891 0.34961 0.34971 0.34973 0.34979 0.35010 0.35021 0.35648 0.36673 0.37317 0.38912 0.41597 0.41703 0.41778 0.41981 0.43522 0.44231 0.44853 0.45463 0.45480 0.45583 0.45705 0.45861 0.45909 0.46008 0.46104 0.46441 0.46898 0.47704 0.49256 0.51798 RFO step: Lambda=-1.55790621D-07. 1 2 3 0.00195872 0.00000212 0.00000000 0.00000161 0.00000030 0.00000030 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 R45 R46 R47 R48 R49 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 A78 A79 A80 A81 A82 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 2.66236 2.81777 1.87196 2.81393 2.78369 2.78526 2.93549 2.93912 2.91956 2.71346 2.68330 2.88611 2.67384 2.68243 2.67360 2.67880 2.67560 2.09586 2.09205 2.66659 2.06426 2.65269 2.66613 2.06961 2.66653 2.06708 2.67349 2.06688 2.67125 2.07136 2.66240 2.06873 2.06692 2.67400 2.07088 2.67440 2.07119 2.66843 2.07120 2.67004 2.07107 2.11482 2.08814 2.09058 2.08841 2.11705 2.08762 2.07065 2.07079 1.88561 1.99421 1.95519 1.96570 1.88956 1.90032 1.84329 1.97230 1.97528 1.87769 2.10872 2.09334 2.08103 2.19414 2.03504 2.05401 2.10835 2.10599 2.06870 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-0.00136 -0.00109 -0.00120 -0.00143 -0.00116 -0.00128 0.00037 0.00012 0.00038 0.00036 0.00012 0.00038 -0.00095 -0.00183 -0.00066 -0.00155 -0.00037 -0.00125 0.00032 0.00110 0.00012 0.00090 0.00016 0.00094 -0.00147 -0.00150 -0.00171 -0.00174 -0.00177 -0.00179 -0.00003 -0.00080 0.00085 0.00007 0.00067 0.00082 -0.00020 -0.00004 -0.00070 -0.00060 -0.00083 0.00008 0.00018 -0.00005 0.00076 0.00001 0.00005 -0.00070 0.00059 0.00057 -0.00018 -0.00020 -0.00065 -0.00108 0.00012 -0.00031 0.00021 0.00013 0.00023 0.00014 0.00005 -0.00066 0.00002 -0.00069 0.00024 -0.00019 0.00008 -0.00035 -0.00071 -0.00055 0.00002 0.00018 0.00015 0.00016 0.00017 0.00018 -0.00026 -0.00012 -0.00017 -0.00003 -0.00003 -0.00003 0.00038 0.00038 -0.00025 -0.00028 0.00046 0.00043 -0.00014 -0.00031 0.00028 0.00012 -0.00006 -0.00018 -0.00007 -0.00019 0.00003 0.00013 -0.00011 0.00000 0.00000 0.00012 0.00000 0.00013 0.00023 0.00012 0.00025 0.00015 2.66238 2.81770 1.87199 2.81389 2.78353 2.78520 2.93530 2.93926 2.91968 2.71338 2.68329 2.88593 2.67377 2.68245 2.67352 2.67874 2.67557 2.09587 2.09206 2.66656 2.06428 2.65263 2.66606 2.06958 2.66651 2.06708 2.67345 2.06686 2.67117 2.07140 2.66236 2.06871 2.06693 2.67400 2.07087 2.67435 2.07119 2.66834 2.07120 2.67004 2.07106 2.11484 2.08817 2.09053 2.08839 2.11699 2.08759 2.07064 2.07077 1.88571 1.99424 1.95506 1.96579 1.88945 1.90005 1.84374 1.97251 1.97547 1.87724 2.10884 2.09320 2.08103 2.19421 2.03501 2.05396 2.10858 2.10568 2.06878 2.07968 2.12233 2.07884 1.94869 1.95277 1.86350 1.92691 1.89261 1.87579 2.12443 2.08224 2.07651 2.07027 2.03616 2.17640 2.10883 2.09202 2.08228 2.10102 2.07807 2.10397 2.10758 2.08219 2.09290 2.10296 2.09235 2.08770 2.09352 2.09463 2.09489 2.05299 2.09262 2.13755 2.09915 2.08793 2.09609 2.10061 2.08892 2.09365 2.10041 2.08752 2.09524 2.09831 2.08864 2.09623 1.98502 1.90313 1.91521 1.88895 1.89548 1.87268 1.91015 1.98611 1.91266 1.88184 1.88361 1.88662 2.08152 2.10055 2.10108 2.08456 2.09939 2.09923 -0.63236 1.51819 -2.75337 -1.19459 0.97507 3.02278 2.82650 -1.28702 0.76069 -1.09992 3.07352 1.02704 1.15683 -0.95292 -2.99941 -3.04812 1.12864 -0.98576 0.95828 -1.14815 3.02064 -1.05688 2.06857 3.12024 -0.03750 0.98078 -2.17696 2.92693 -0.19564 -1.25624 1.90438 0.93708 -2.18549 -0.61337 2.60233 -2.67777 0.53792 1.41385 -1.65363 0.06012 -3.07993 -3.06544 0.07769 3.12613 -0.01019 -0.03135 3.11552 2.08424 -0.09985 -2.15061 -1.05891 3.04018 0.98943 3.03785 -0.07443 -0.10233 3.06858 -3.13813 -0.00879 -0.01517 3.11417 3.13661 0.02952 0.01362 -3.09348 -3.08240 0.07639 -0.01304 -3.13743 3.07680 -0.08489 0.00928 3.13078 -0.02590 3.13356 3.11043 -0.01329 -3.09335 0.04182 0.01945 -3.12857 0.00551 3.13996 -3.12390 0.01056 0.01026 -3.13403 3.13439 -0.00989 -0.00243 -3.13721 3.10446 -0.03032 -0.00269 3.13478 -3.12424 0.01323 0.03222 -3.10277 -3.12725 0.02095 0.00593 3.13723 -3.12849 0.00281 -0.00351 3.13979 3.14079 0.00089 -0.00747 -3.13876 3.12728 -0.00401 -0.00027 3.13962 -3.13772 0.00217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000016 0.008552 0.001959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.809202e-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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 25 11 4 33 9 22 23 5 7 8 6 10 9 11 12 14 13 15 26 27 16 28 17 18 29 19 30 20 31 21 32 17 34 35 24 36 25 37 24 38 25 39 40 41 42 43 44 45 46 47 1.4089 1.4911 0.9906 1.4891 1.4731 1.4739 1.5534 1.5553 1.545 1.4359 1.4199 1.5273 1.4149 1.4195 1.4148 1.4176 1.4159 1.1091 1.1071 1.4111 1.0924 1.4037 1.4109 1.0952 1.4111 1.0939 1.4148 1.0937 1.4136 1.0961 1.4089 1.0947 1.0938 1.415 1.0959 1.4152 1.096 1.4121 1.096 1.4129 1.096 1.1191 1.105 1.1063 1.1051 1.1203 1.1047 1.0957 1.0958 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 4 9 9 22 2 2 2 5 5 7 4 4 6 5 5 9 4 4 12 4 4 13 3 3 3 6 6 26 5 5 16 1 1 6 7 7 18 8 8 19 7 7 20 8 8 21 10 10 17 11 11 16 12 12 24 13 13 25 14 14 24 15 15 25 3 3 3 40 40 41 3 3 3 43 43 44 18 18 20 19 19 21 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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113.7271 109.0386 109.7471 108.2457 108.5913 107.2859 109.4455 113.8008 109.6028 107.8069 107.9137 108.0956 119.2609 120.3526 120.3838 119.4382 120.2858 120.276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 33 33 33 22 22 22 23 23 23 9 9 9 23 23 23 9 9 9 22 22 22 2 2 7 7 8 8 2 2 5 5 8 8 2 2 5 5 7 7 4 4 10 10 4 4 6 6 5 5 5 11 11 11 5 5 9 9 4 4 14 14 4 4 12 12 4 4 15 15 4 4 13 13 5 5 28 28 1 1 6 6 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 10 10 34 34 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 9 9 9 9 9 9 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 5 7 8 6 26 27 6 26 27 40 41 42 40 41 42 43 44 45 43 44 45 6 10 6 10 6 10 12 14 12 14 12 14 13 15 13 15 13 15 9 11 9 11 16 28 16 28 3 26 27 3 26 27 1 17 1 17 18 29 18 29 20 31 20 31 19 30 19 30 21 32 21 32 17 34 17 34 16 35 16 35 24 36 24 36 25 37 25 37 24 38 24 38 25 39 25 39 11 35 11 35 20 46 20 46 21 47 21 47 18 46 18 46 19 47 19 -36.5114 86.7048 -158.0133 -68.5777 55.7415 173.0499 161.8158 -73.865 43.4434 -62.9427 176.1623 58.9138 66.3633 -54.5316 -171.7802 -174.6656 64.6591 -56.5018 54.8846 -65.7908 173.0483 -60.5007 118.6249 178.8146 -2.0598 56.2155 -124.6588 167.6825 -11.2721 -71.9841 109.0613 53.6812 -125.2734 -35.0592 149.1882 -153.3272 30.9202 81.1091 -94.6435 3.4462 -176.421 -175.6855 4.4474 179.0759 -0.6308 -1.7847 178.5087 119.4583 -5.6868 -123.1731 -60.6759 174.179 56.6927 174.0123 -4.2655 -5.8658 175.8563 -179.8354 -0.536 -0.8589 178.4405 179.7515 1.7528 0.7735 -177.2252 -176.6208 4.3699 -0.7608 -179.7701 176.2848 -4.8257 0.5305 179.42 -1.4975 179.5508 178.2101 -0.7416 -177.1953 2.4274 1.1132 -179.264 0.3072 179.8976 -178.9959 0.5945 0.6026 -179.5595 179.5969 -0.5651 -0.1375 -179.7468 177.8503 -1.759 -0.1395 179.6257 -179.0319 0.7333 1.8542 -177.7581 -179.1943 1.1934 0.3431 179.7603 -179.2454 0.1718 -0.2024 179.8888 179.9601 0.0513 -0.4276 -179.8446 179.18 -0.2371 -0.0285 179.8803 -179.7927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 313.2399031999998 AuxInfo=1/0/N:22,23,24,25,18,20,19,21,16,12,14,13,15,10,17,9,7,8,6,5,11,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47FONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s3s6;s5;s1s6;s7;s8;s7;s8;s10;s11s16;s12;s13;s14;s15;s3;s3;s18s20;s19s21;s9;s9;s10;s12;s13;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.233024 0.000000 2.975392 3.564238 0.000000 4.932009 1.449430 4.115162 0.000000 3.630194 2.438558 3.601998 1.531406 0.000000 2.369225 2.983704 2.490939 2.566768 1.411391 0.000000 6.184587 2.386999 5.516349 1.530137 2.560613 3.878127 0.000000 5.347939 2.353287 4.557948 1.527737 2.542097 3.167905 2.500833 0.000000 2.813627 2.911871 1.505700 3.037905 2.569608 1.508130 4.543181 3.224240 0.000000 4.080162 3.576111 4.737085 2.531088 1.404031 2.432364 2.839354 3.576396 3.840731 0.000000 1.332915 4.328518 3.070923 3.832683 2.407502 1.409371 4.960824 4.436030 2.521044 2.747946 0.000000 6.889738 3.671821 6.628469 2.548643 3.352209 4.699607 1.403300 2.930212 5.479017 3.279755 5.636616 0.000000 6.401003 2.674457 5.067357 2.523500 3.787157 4.273901 3.232014 1.402608 3.912702 4.889971 5.618825 3.686462 0.000000 6.933212 2.701362 5.956615 2.538353 3.449509 4.683537 1.401079 3.690904 5.282258 3.614316 5.725806 2.422396 4.136060 0.000000 5.157022 3.621731 5.065931 2.553546 2.923965 3.351807 3.414224 1.401232 3.577388 3.707228 4.327910 3.390452 2.426680 4.761305 0.000000 3.589738 4.758482 5.050755 3.831240 2.444098 2.830821 4.230078 4.756517 4.337389 1.396371 2.390627 4.565677 6.109731 4.910754 4.639834 0.000000 2.324473 5.084013 4.367233 4.361433 2.831753 2.474375 5.141138 5.124053 3.832902 2.419229 1.396504 5.623104 6.433614 5.856178 4.914535 1.395273 0.000000 8.139386 4.774509 7.891830 3.832895 4.598570 5.988642 2.426915 4.271154 6.818230 4.282836 6.848226 1.396922 4.835341 2.794714 4.721216 5.464668 6.668093 0.000000 7.158154 4.037130 5.948459 3.814046 4.924171 5.255749 4.472657 2.424694 4.749684 5.992868 6.513481 4.634914 1.396944 5.439949 2.799442 7.130702 7.370464 5.705293 0.000000 8.177593 4.078022 7.338780 3.827432 4.671310 5.977491 2.426968 4.825288 6.662756 4.545144 6.923145 2.795732 5.186749 1.398211 5.784630 5.757008 6.866877 2.419127 6.376513 0.000000 6.075776 4.717108 5.949099 3.833561 4.297666 4.540620 4.604622 2.422690 4.479675 5.076276 5.443191 4.401651 2.796343 5.927364 1.397946 5.923320 6.093878 5.606928 2.421150 6.869355 0.000000 3.736696 3.225933 1.491831 4.024309 3.592275 2.895937 5.165041 4.891312 2.481959 4.558736 3.504207 6.433216 5.394032 5.266830 5.662259 4.949788 4.513346 7.547062 6.504222 6.583932 6.729427 0.000000 4.199981 4.198516 1.494395 4.990899 4.818397 3.796490 6.407965 5.142131 2.445782 6.072631 4.471410 7.533486 5.278779 6.807782 5.715060 6.494213 5.814482 8.804119 5.952562 8.193947 6.343796 2.453490 0.000000 8.717156 4.940344 8.203142 4.335679 5.144446 6.536053 2.805562 5.062481 7.329442 4.827935 7.416705 2.423762 5.484684 2.423170 5.771431 6.001935 7.228409 1.398929 6.495436 1.397632 6.736992 7.614630 9.097686 0.000000 7.017173 4.885248 6.345768 4.327469 5.131481 5.368620 5.039566 2.800081 4.996083 6.071701 6.440648 4.938088 2.422352 6.214761 2.424502 7.053539 7.226717 6.048752 1.398761 7.128681 1.398386 7.101441 6.453532 7.060770 0.000000 3.906250 2.223296 2.190103 2.545849 2.694385 2.177353 4.045779 2.497386 1.116982 4.091543 3.451330 5.005807 2.908820 4.783746 3.154816 4.887097 4.647068 6.334985 3.788457 6.162581 3.981217 2.879639 2.658358 6.829343 4.250312 0.000000 2.715113 3.871270 2.117225 3.812444 3.302338 2.151090 5.329877 3.618785 1.117393 4.477240 2.785617 6.088430 4.266316 6.218302 3.600785 4.813703 4.130111 7.469979 4.808115 7.577421 4.231914 3.416160 2.690524 8.125599 4.795048 1.779820 0.000000 5.172374 3.846815 5.651833 2.727489 2.170231 3.426181 2.408056 3.796803 4.734349 1.092715 3.840445 2.587907 5.030100 3.090331 4.011022 2.141621 3.396589 3.357984 6.147901 3.759580 5.347656 5.337245 6.927329 3.873525 6.282129 4.799139 5.408705 0.000000 6.657182 4.066822 6.666407 2.756371 3.381468 4.595425 2.167578 2.666642 5.362692 3.351260 5.464442 1.090265 3.553095 3.413447 2.681656 4.519188 5.473801 2.155351 4.266815 3.885921 3.573018 6.707923 7.554085 3.408649 4.276046 4.932686 5.786308 2.848025 0.000000 6.831687 2.333510 5.102262 2.702647 4.109575 4.636581 3.230422 2.159565 4.197640 5.227293 6.037564 3.941350 1.092800 3.774484 3.412854 6.505008 6.867002 4.943569 2.168330 4.812646 3.889094 5.187029 5.215442 5.319630 3.416867 3.125353 4.742685 5.306463 4.096486 0.000000 6.737030 2.339014 5.415329 2.733623 3.550537 4.564269 2.161383 4.003232 4.993521 3.919906 5.627854 3.411001 4.336033 1.090092 5.200762 5.128127 5.896504 3.884626 5.704528 2.159585 6.384791 4.544092 6.199716 3.409849 6.598781 4.515597 6.022302 3.636937 4.315904 3.793916 0.000000 4.606722 4.020638 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3.066537 2.495848 2.600087 1.435901 0.000000 6.298358 2.478561 5.691000 1.555316 2.592376 3.936007 0.000000 5.374568 2.418742 4.508632 1.544967 2.586297 3.159617 2.501548 0.000000 2.805012 3.116219 1.489067 3.125692 2.637170 1.527261 4.666508 3.196934 0.000000 4.171746 3.554973 4.772510 2.575060 1.419939 2.463649 2.877323 3.708948 3.906819 0.000000 1.408859 4.388329 3.043679 3.867718 2.425534 1.414934 5.010442 4.457734 2.518464 2.764735 0.000000 6.822688 3.805493 6.689173 2.587437 3.286384 4.629591 1.419480 3.014114 5.494273 3.219360 5.524398 0.000000 6.474857 2.763474 5.077886 2.555363 3.851720 4.314353 3.237613 1.417558 3.957709 5.013349 5.681020 3.836211 0.000000 7.254649 2.778138 6.331900 2.581709 3.602677 4.900775 1.414808 3.639722 5.553143 3.755375 5.960362 2.436155 4.010688 0.000000 5.134776 3.703789 4.937593 2.585458 2.989893 3.322702 3.397384 1.415865 3.465355 3.917036 4.346606 3.389682 2.442715 4.725560 0.000000 3.676234 4.747962 5.053382 3.887220 2.472718 2.863853 4.283140 4.896580 4.385397 1.411097 2.406179 4.487617 6.248588 5.098222 4.864786 0.000000 2.393742 5.110013 4.340158 4.413986 2.861269 2.496739 5.199941 5.214776 3.849920 2.441579 1.403743 5.519995 6.543700 6.089307 5.051257 1.408879 0.000000 8.118039 4.926997 8.023687 3.889318 4.577556 5.966681 2.461352 4.338683 6.878887 4.255910 6.780660 1.410854 4.951920 2.818493 4.703548 5.416139 6.602053 0.000000 7.224323 4.144871 5.921659 3.859738 5.009797 5.303969 4.466453 2.454341 4.768775 6.159422 6.593674 4.771118 1.411066 5.286123 2.820058 7.320385 7.518077 5.792825 0.000000 8.488188 4.186111 7.731357 3.887771 4.812788 6.182874 2.459774 4.796766 6.929191 4.677657 7.144054 2.816470 5.089673 1.414752 5.744365 5.935314 7.088655 2.439169 6.225265 0.000000 6.057908 4.826130 5.807379 3.882536 4.385704 4.539147 4.584558 2.456402 4.374475 5.308330 5.490839 4.419767 2.822797 5.847792 1.413566 6.184590 6.266444 5.580706 2.442296 6.770776 0.000000 3.976048 3.280871 1.473068 4.152901 3.814123 3.080894 5.470046 4.815920 2.487922 4.827364 3.746990 6.669616 5.253756 5.787385 5.585122 5.242866 4.796574 7.888627 6.304725 7.160612 6.588405 0.000000 3.810741 4.776876 1.473898 5.325539 4.975566 3.788924 6.856644 5.311589 2.456775 6.168931 4.274510 7.836334 5.611700 7.501556 5.654373 6.445253 5.626965 9.196121 6.189395 8.915527 6.233814 2.452118 0.000000 8.876560 5.087734 8.487629 4.406981 5.217620 6.641708 2.851677 5.088477 7.508066 4.892537 7.506794 2.450617 5.498106 2.452340 5.744145 6.078461 7.319160 1.415020 6.456328 1.412075 6.665985 8.108735 9.684112 0.000000 7.048044 5.008759 6.255398 4.386378 5.232665 5.404863 5.028640 2.843210 4.955218 6.289225 6.520002 5.022997 2.452019 6.089313 2.450562 7.300356 7.406204 6.076644 1.415233 6.985967 1.412926 6.910842 6.486807 6.989704 0.000000 3.894969 2.465664 2.162962 2.641769 2.757158 2.177968 4.180903 2.461263 1.109081 4.164822 3.442887 5.082438 2.953802 5.015702 3.032395 4.942579 4.667201 6.449141 3.797710 6.399444 3.864497 2.755919 2.858703 7.020518 4.194576 0.000000 2.657978 4.084320 2.096206 3.880132 3.343187 2.151228 5.392390 3.596035 1.107066 4.522573 2.766444 6.024008 4.341417 6.419020 3.458729 4.845099 4.129594 7.432825 4.864650 7.759891 4.102398 3.402840 2.542135 8.207733 4.766755 1.786786 0.000000 5.263518 3.786874 5.693830 2.758241 2.174435 3.452207 2.427338 3.949069 4.801881 1.092359 3.856995 2.572749 5.157623 3.152163 4.260324 2.162762 3.424043 3.363818 6.326738 3.827807 5.621209 5.595109 7.084755 3.921529 6.528281 4.878915 5.455068 0.000000 6.416541 4.203246 6.587357 2.787845 3.225789 4.399211 2.182175 2.823937 5.262499 3.212201 5.200368 1.095191 3.824520 3.432067 2.725195 4.331064 5.225177 2.168642 4.556409 3.911479 3.682121 6.807563 7.672656 3.437538 4.502817 4.934029 5.605300 2.810542 0.000000 6.934528 2.408978 5.183789 2.731251 4.164138 4.693552 3.265077 2.170804 4.302199 5.306078 6.103832 4.138506 1.093854 3.651321 3.430343 6.597366 6.953234 5.123625 2.180999 4.739398 3.916603 5.063604 5.726895 5.387348 3.445880 3.245533 4.880664 5.374165 4.395125 0.000000 7.213328 2.359311 5.921549 2.770840 3.780378 4.894044 2.171194 3.910292 5.366127 4.127243 6.000043 3.427720 4.112948 1.093748 5.160903 5.411401 6.258208 3.911732 5.457560 2.177049 6.286523 5.171510 7.045304 3.440809 6.416916 4.801563 6.332349 3.724488 4.337341 3.522825 0.000000 4.530592 4.085904 4.942508 2.797275 2.640155 2.942701 3.558165 2.180032 3.473253 3.301819 3.685671 3.393084 3.438304 4.956450 1.096116 4.044705 4.211752 4.704562 3.916075 5.935147 2.175119 5.665682 5.802340 5.839703 3.440230 3.377344 3.407902 3.745098 2.574027 4.337657 5.460146 0.000000 5.159901 0.990598 3.587711 2.029626 2.459546 3.001592 2.861584 3.255857 3.255616 3.335989 4.144611 4.221299 3.747258 2.941223 4.419129 4.391460 4.751794 5.268314 5.122890 4.312656 5.636366 2.852895 4.774444 5.312810 5.933212 2.896781 4.324622 3.614337 4.682464 3.374244 2.361600 4.609008 0.000000 4.563660 5.637034 6.100159 4.750869 3.459115 3.958360 4.865844 5.800270 5.479288 2.175983 3.406213 4.891844 7.151537 5.560168 5.734275 1.094725 2.174174 5.585697 8.225070 6.182606 7.030440 6.211830 7.499687 6.196632 8.179599 6.021850 5.921510 2.487742 4.782525 7.481731 5.954359 4.869794 5.234567 0.000000 2.600133 6.171657 5.003362 5.506920 3.954221 3.470577 6.264384 6.262647 4.683039 3.448822 2.167372 6.513890 7.593654 7.129652 5.997321 2.199068 1.093766 7.535736 8.518579 8.077754 7.136490 5.518644 6.186809 8.264001 8.325479 5.595175 4.827767 4.347765 6.174334 8.025103 7.294384 5.099282 5.768839 2.544130 0.000000 8.675498 5.911623 8.832337 4.759265 5.319462 6.657539 3.449405 5.018662 7.609929 4.893460 7.366627 2.172607 5.654945 3.914293 5.120495 5.909012 7.097530 1.095865 6.315174 3.435119 5.839459 8.810248 9.986074 2.181382 6.402334 7.222161 8.053930 4.018017 2.488892 5.955279 5.007420 5.037533 6.279903 5.968075 7.960222 0.000000 8.154470 4.772453 6.593434 4.727864 5.969964 6.248131 5.241911 3.444420 5.583807 7.139999 7.569363 5.605156 2.173541 5.862751 3.916074 8.335228 8.534263 6.501636 1.096027 6.725827 3.436904 6.878509 6.710422 7.022706 2.180207 4.552102 5.700009 7.265526 5.497868 2.509930 5.936998 5.012087 5.752893 9.242380 9.542104 7.033572 0.000000 9.285402 4.787072 8.354831 4.756905 5.677476 7.000262 3.447390 5.713043 7.690690 5.537431 7.955256 3.912431 5.868228 2.175967 6.752033 6.739676 7.889900 3.435424 7.009379 1.096032 7.764115 7.622342 9.521742 2.178364 7.883099 7.142710 8.585813 4.700467 5.007402 5.357860 2.501251 6.978706 4.808751 6.938469 8.857257 4.345738 7.398847 0.000000 6.235184 5.798797 6.406441 4.758869 5.017642 5.060349 5.419017 3.445577 4.972846 5.794778 5.791033 5.066094 3.918741 6.744148 2.175580 6.491544 6.487339 6.162585 3.438198 7.605346 1.095965 7.332984 6.779830 7.362802 2.179654 4.648121 4.505029 6.144905 4.171961 5.012525 7.249115 2.497854 6.549274 7.276570 7.245473 6.259978 4.346549 8.635470 0.000000 4.892618 2.795470 2.179224 3.957930 4.052697 3.587899 5.210364 4.518215 2.838048 5.185293 4.537074 6.494396 4.675763 5.394675 5.488873 5.849757 5.592160 7.670489 5.727366 6.766578 6.413016 1.119115 2.825775 7.795178 6.521836 2.647981 3.784670 5.808817 6.725499 4.310687 4.678447 5.773527 2.539681 6.824342 6.415763 8.637631 6.170975 7.166319 7.269785 0.000000 4.438102 4.302740 2.110189 5.236399 4.828690 4.025279 6.504624 5.915780 3.426885 5.726199 4.441289 7.724967 6.299550 6.720565 6.662347 5.981598 5.421759 8.912664 7.310535 8.059972 7.630467 1.104998 2.656215 9.067071 7.926789 3.780366 4.200356 6.504959 7.884224 6.053180 6.025524 6.714033 3.788492 6.889218 5.994204 9.847800 7.822690 8.437676 8.345186 1.802163 0.000000 3.844241 3.015960 2.120142 3.752672 3.226475 2.737948 4.911567 4.725924 2.740894 4.015096 3.310824 6.101676 5.359896 5.170049 5.512347 4.396849 4.114468 7.252079 6.549749 6.490150 6.679759 1.106286 3.400858 7.425901 7.138603 3.083146 3.754703 4.741981 6.311525 5.170248 4.598422 5.457479 2.332390 5.297813 4.871370 8.178808 7.210973 6.945468 7.416733 1.807128 1.780832 0.000000 4.295776 5.503793 2.116184 6.187007 5.769390 4.578462 7.680838 6.318157 3.408380 6.868937 4.884868 8.728978 6.596312 8.209515 6.721077 7.034599 6.151364 10.061424 7.216615 9.617090 7.336464 2.665640 1.105138 10.467003 7.571943 3.857691 3.560758 7.793557 8.625166 6.607207 7.658197 6.828485 5.353858 8.042204 6.599734 10.887772 7.682004 10.147019 7.877973 3.136654 2.389520 3.643106 0.000000 4.748131 4.618445 2.181775 5.306365 5.282555 4.285395 6.807347 5.108814 2.813756 6.592674 5.037206 7.823615 5.125805 7.392001 5.575821 7.072274 6.404847 9.161678 5.591268 8.798580 6.011916 2.823128 1.120294 9.602975 6.022606 2.773453 2.940166 7.413036 7.704336 5.160672 6.894310 5.931758 4.781908 8.149302 7.069709 9.973199 5.965691 9.372300 6.650995 2.742050 3.122031 3.851587 1.798228 0.000000 3.547669 5.447646 2.117859 5.746773 5.277577 3.973919 7.300873 5.545733 2.678973 6.433302 4.268340 8.129209 5.930266 8.104661 5.613196 6.591571 5.639555 9.524568 6.335013 9.506926 6.045118 3.399286 1.104719 10.151586 6.395054 3.222461 2.286212 7.404918 7.818409 6.228546 7.766682 5.682533 5.525702 7.641290 6.100055 10.226525 6.910380 10.197037 6.428319 3.846602 3.638778 4.216157 1.786833 1.801187 0.000000 9.907627 6.147705 9.570975 5.502717 6.279433 7.709700 3.947416 6.144883 8.601783 5.855447 8.525993 3.444561 6.491160 3.446766 6.749972 6.959331 8.252374 2.184015 7.372332 2.181694 7.599623 9.156761 10.773939 1.095740 7.888537 8.113783 9.295483 4.832800 4.342131 6.355831 4.347497 6.831387 6.344358 6.956600 9.154055 2.518265 7.875467 2.515144 8.251031 8.832101 10.093151 8.449421 11.546113 10.684900 11.247110 0.000000 7.873050 6.067329 7.118140 5.482038 6.298432 6.397676 6.078439 3.939020 5.863267 7.336052 7.452579 5.982194 3.445278 7.112805 3.444600 8.301419 8.355984 6.945775 2.183552 7.942335 2.181369 7.843460 7.190716 7.877118 1.095813 5.132469 5.549155 7.573643 5.417472 4.352897 7.448165 4.345606 6.999573 9.167818 9.231525 7.171321 2.515179 8.823298 2.515108 7.439935 8.823191 8.141820 8.265848 6.669029 7.006326 8.718309 0.000000 0.2909770 0.1810836 0.1486745 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= 283 283 284 285 285 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16825 LenP2D= 52874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.27D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 284 284 285 285 286 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1079.52134342749 -1079.64430833024 -0.122964902752 -1079.86633337720 -0.222025046957 -1079.87985352054 -0.013520143345 -1079.89470442204 -0.014850901498 -1079.89612099519 -0.001416573150 -1079.89619000924 -0.000069014049 -1079.89620810123 -0.000018091987 -1079.89634915273 -0.000141051505 -1079.89635858973 -0.000009436996 -1079.89635701347 0.000001576257 -1079.89635896782 -0.000001954351 -1079.89635898489 -0.000000017067 -1079.89635898539 -0.000000000505 -1079.89635898543 -0.000000000034 -1079.89635898553 -0.000000000099 -1079.89635899 16 1.075479394209e+03 -6.957043298783e+03 2.581754194514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.64333228e-01 2.99280659e-01 5.94560121e-02 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 9 8 7 6 6 6 6 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 1 1 1 1 -0.056461322 -0.011346129 -0.004475222 -0.008239544 -0.002532422 0.025273513 0.009531234 -0.008281234 0.014489318 0.001742277 -0.001063633 -0.000983477 0.010025556 0.002142818 -0.000948173 -0.004088416 -0.003991541 -0.000439864 -0.004124567 -0.003073519 -0.005110561 -0.001730179 0.006731543 -0.001667776 -0.011115617 -0.011749250 -0.005731259 0.012196059 0.004914170 -0.001306182 0.040980686 0.007512506 0.003736203 -0.000902446 -0.002082537 -0.005901040 0.003858533 -0.000430706 0.009796119 -0.004588437 0.002796732 0.005787740 -0.000091991 0.004720053 -0.003859131 0.003192630 0.008011971 -0.003966300 -0.000508244 0.004601152 -0.002927222 0.006302990 -0.001021926 -0.007627644 0.002113541 -0.005865949 0.006055545 0.002085179 0.004158794 0.007732248 -0.001409498 -0.002030947 -0.009728091 -0.013403298 0.006614003 -0.011850330 -0.010432114 0.009013223 -0.008305974 0.010450038 0.003766084 0.000710404 -0.000041920 -0.009696826 -0.005713113 -0.004174147 0.005891763 -0.000422633 0.000566112 0.004318226 0.003311974 -0.000163383 -0.001545182 0.000605863 -0.000980742 -0.001720589 -0.002183191 -0.000526746 0.000408249 0.000168991 -0.001119518 -0.000556190 0.001365422 -0.001042231 0.003395258 -0.001657822 0.004736905 -0.000117862 -0.002261838 0.001460869 0.002802889 -0.001534019 -0.004225228 0.000187888 -0.001074926 0.003234883 -0.000588019 -0.003689074 0.000984377 -0.004044265 0.002770576 0.001554999 0.002257166 0.004207745 -0.000961361 -0.000711040 -0.004973844 0.000234932 -0.003033276 0.007886025 -0.001359443 -0.001599855 0.001172338 0.003125424 0.000859479 0.001308195 -0.000696104 0.000748860 0.001817565 0.008676165 -0.004066386 0.003767547 0.000356726 -0.001518168 -0.001893179 0.005032269 0.001601492 0.000570435 -0.000055888 -0.004786864 -0.002301877 0.056461322 0.007998827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1079.91488459442 -1079.91489348629 -0.000008891869 -1079.91489345971 0.000000026578 -1079.91489353022 -0.000000070508 -1079.91489353852 -0.000000008302 -1079.91489354021 -0.000000001692 -1079.91489354025 -0.000000000042 -1079.91489354024 0.000000000017 -1079.91489354 8 1.074371246456e+03 -6.895089298156e+03 2.551557181011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 V V V V V V V V V V V V V V V V V V V V V V -24.264027 -18.769299 -13.981419 -9.986072 -9.983896 -9.931024 -9.927449 -9.918926 -9.918435 -9.917817 -9.916938 -9.916722 -9.910241 -9.909129 -9.909007 -9.908606 -9.906478 -9.906135 -9.905916 -9.905218 -9.904653 -9.904347 -9.904250 -9.902239 -9.900057 -1.093501 -0.940506 -0.829699 -0.795000 -0.781504 -0.773904 -0.723604 -0.702885 -0.681439 -0.676880 -0.672821 -0.672362 -0.633121 -0.628785 -0.611676 -0.560844 -0.556456 -0.549196 -0.542380 -0.536436 -0.518298 -0.514449 -0.478710 -0.474504 -0.459797 -0.446316 -0.439400 -0.428464 -0.418715 -0.411399 -0.410022 -0.404260 -0.398949 -0.394562 -0.390494 -0.389049 -0.380467 -0.375425 -0.371912 -0.370284 -0.362931 -0.347200 -0.340485 -0.336171 -0.327994 -0.322615 -0.320366 -0.318664 -0.316829 -0.314239 -0.309410 -0.307395 -0.302200 -0.299648 -0.297905 -0.283031 -0.243455 -0.231997 -0.229393 -0.225516 -0.224454 -0.220503 -0.213437 -0.149020 -0.059484 -0.049187 -0.046479 -0.041265 -0.030955 -0.030072 0.036139 0.051516 0.069381 0.086846 0.090475 0.093533 0.098025 0.100981 0.111257 0.117076 0.121069 0.122600 0.128202 0.131710 0.132860 0.138387 0.139972 0.142190 0.149472 0.150815 0.154530 0.161414 0.164488 0.168255 0.171446 0.174871 0.186839 0.189518 0.191891 0.193581 0.200772 0.205117 0.214382 0.220386 0.220789 0.227491 0.230599 0.239840 0.246087 0.249482 0.254822 0.257464 0.265007 0.266291 0.269947 0.275407 0.283309 0.290103 0.293424 0.300994 0.306658 0.314355 0.322060 0.327223 0.329626 0.333499 0.339912 0.343220 0.348125 0.353053 0.353414 0.356046 0.363363 0.364704 0.366438 0.369238 0.377257 0.380386 0.382729 0.388265 0.390252 0.394001 0.402518 0.406090 0.412559 0.415066 0.419952 0.420441 0.427351 0.434661 0.435945 0.447090 0.454301 0.460832 0.467196 0.472580 0.478909 0.485672 0.494788 0.503456 0.508128 0.518506 0.530263 0.536338 0.554733 0.560558 0.568886 0.585627 0.594451 0.599529 0.606665 0.617607 0.619819 0.624207 0.633194 0.639155 0.644102 0.652590 0.669417 0.670502 0.681090 0.691661 0.704264 0.712571 0.727880 0.741707 0.750687 0.766934 0.784016 0.800830 0.829077 0.855616 0.859063 0.869969 0.899125 0.907449 0.911335 0.919717 0.921340 0.927732 0.940714 0.953835 0.959174 0.963399 0.975093 0.983651 0.997806 1.000358 1.007741 1.017761 1.031721 1.044709 1.054700 1.062346 1.071009 1.084708 1.096418 1.124843 1.127465 1.136841 1.140139 1.156390 1.161816 1.182795 1.189891 1.203269 1.222686 1.224594 1.266838 1.278000 1.299590 1.309937 1.327414 1.341602 1.368391 1.395884 1.418662 1.449907 1.484950 1.515714 1.535857 1.558423 1.819318 1.961436 22.288321 22.381463 22.389280 22.543594 22.546998 22.557610 22.561203 22.562935 22.581229 22.591536 22.606591 22.647465 22.655095 22.666173 22.680367 22.690824 22.697145 22.718720 22.752458 22.777124 22.789682 22.796829 31.543807 41.573212 53.007202 37.167593 29.116841 22.049742 15.955756 15.958619 15.954402 15.953360 15.953532 15.954897 15.954294 15.954033 15.956727 15.953530 15.955622 15.955400 15.956319 15.953810 15.955518 15.954556 15.955885 15.955858 15.954218 15.957646 15.957742 15.954248 3.662971 2.468204 1.740616 1.575817 1.524732 1.492724 1.622823 1.614292 1.714979 1.610202 1.649055 1.634827 1.521204 1.494530 1.627917 1.504340 1.593217 1.484878 1.498314 1.575517 1.552784 1.555937 1.453888 1.311932 1.209827 1.352002 1.410641 1.798186 1.184912 1.461303 1.415949 1.303930 1.357543 1.154994 1.439081 1.300093 1.839111 1.275397 1.457807 1.242814 1.402834 1.327508 1.519453 1.220693 1.276377 1.364657 1.158879 1.870292 1.264727 1.342839 1.494025 1.412314 1.886733 1.611633 1.474459 1.838273 1.717392 1.325347 1.179550 1.473218 1.480299 1.503250 1.297340 1.704093 1.516025 1.440282 1.494481 1.416921 1.501763 1.507899 1.517191 2.300059 1.716990 1.641089 1.273723 1.596775 1.421086 1.272625 1.461932 1.449467 1.415186 1.456503 1.237903 1.270976 1.187577 1.188425 1.216852 1.205330 1.456837 1.313465 1.174305 1.210005 1.345989 1.303988 1.316409 1.487788 1.644703 1.698602 1.500124 1.291433 1.184535 1.452925 1.510393 1.285773 1.019533 1.330112 1.412661 1.415427 1.336926 1.311019 1.236730 1.476520 1.297413 1.514286 1.297459 1.318614 1.473582 1.686990 1.646168 1.492316 1.629022 1.329220 1.483719 1.675832 1.461532 1.732549 1.589359 1.650532 1.874331 1.805452 1.700960 1.891395 1.717822 1.569662 1.950983 1.769020 1.744441 2.227849 1.950640 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13099 0.86132 1.02654 0.91527 1.11702 1.40269 1.39660 0.35200 0.48948 0.49349 1.13236 0.85938 0.94250 0.94310 1.29695 1.11328 1.02318 0.48422 0.33944 0.32484 1.15938 0.83094 0.83111 0.72536 0.98547 1.06631 0.96119 0.14530 0.24471 0.12718 1.17446 0.81353 0.72767 0.71086 0.88117 0.90520 0.72385 0.01928 0.12790 0.03693 1.17440 0.81378 0.74629 0.46371 0.88802 0.87863 0.81078 -0.14762 -0.04949 0.19362 1.17436 0.81372 0.74840 0.45723 0.90576 0.86962 0.81519 -0.07092 0.02673 0.14500 1.17440 0.81375 0.74905 0.45421 0.87588 0.78528 0.91772 -0.14910 0.18816 -0.17397 1.17440 0.81385 0.75097 0.44241 0.78413 0.88101 0.91763 0.19904 -0.13974 -0.21894 1.17428 0.81407 0.72480 0.73360 0.88482 0.88829 0.87728 0.12167 0.14803 0.12512 1.17435 0.81396 0.75055 0.57036 0.94995 0.87522 0.79969 0.18909 0.07541 0.17403 1.17452 0.81376 0.77734 0.36348 0.68661 0.92878 0.87183 0.04926 -0.01262 0.11951 1.17437 0.81395 0.75159 0.54789 0.90820 0.78684 0.92438 0.01976 0.21884 0.20838 1.17437 0.81401 0.75160 0.55923 0.76039 0.91093 0.94466 0.21817 0.01538 0.22967 1.17438 0.81402 0.75017 0.55761 0.90786 0.77492 0.93112 0.10118 0.21475 0.19275 1.17436 0.81400 0.74944 0.55956 0.77823 0.93157 0.91233 0.22980 0.10358 0.15189 1.17439 0.81411 0.75302 0.54026 0.90603 0.90059 0.80382 -0.02089 0.16082 0.20568 1.17434 0.81409 0.74963 0.57055 0.92696 0.88217 0.82432 0.10250 0.13804 0.22340 1.17441 0.81411 0.75380 0.53581 0.90629 0.77614 0.92342 0.06091 0.21123 0.09549 1.17441 0.81412 0.75405 0.53573 0.76273 0.92802 0.91335 0.24187 0.08968 0.01169 1.17442 0.81413 0.75468 0.53001 0.90258 0.77694 0.92378 0.03280 0.23112 0.08759 1.17441 0.81412 0.75379 0.53715 0.76498 0.91228 0.92871 0.23998 -0.02309 0.14634 1.17429 0.81433 0.73295 0.69380 0.92690 0.90901 0.84010 0.22227 0.18597 0.13539 1.17430 0.81433 0.73448 0.68672 0.87176 0.86043 0.94244 0.15693 0.15354 0.22923 1.17442 0.81416 0.75474 0.54339 0.92227 0.77758 0.90285 0.14588 0.22360 -0.01582 1.17442 0.81415 0.75452 0.54495 0.76385 0.93228 0.90639 0.23054 0.12277 0.00304 0.51214 0.21678 0.51152 0.26439 0.51390 0.21607 0.51695 0.22885 0.51301 0.21629 0.51420 0.23643 0.51595 0.22425 0.48576 0.15888 0.51521 0.24996 0.50973 0.23435 0.51608 0.25633 0.51612 0.26011 0.51608 0.25874 0.51631 0.25708 0.50845 0.29110 0.51307 0.26865 0.51536 0.26787 0.51335 0.26638 0.50931 0.30148 0.51336 0.25583 0.51580 0.25573 0.51596 0.25682 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 42 43 44 45 46 47 F O N C C C C 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 H H H H -0.185408 -0.459255 -0.076956 -0.120864 0.227886 0.114901 0.364611 0.395233 -0.491944 -0.372619 0.227523 -0.354205 -0.378423 -0.418762 -0.404767 -0.237837 -0.405995 -0.251603 -0.225651 -0.228052 -0.248677 -0.635000 -0.624162 -0.243078 -0.246906 0.271085 0.224089 0.270033 0.254193 0.270705 0.249363 0.259792 0.355354 0.234828 0.255925 0.227592 0.223771 0.225182 0.226609 0.200454 0.218274 0.216775 0.220269 0.189210 0.230810 0.228477 0.227221 0.00000 7.17451964e-01 2.68938284e-01 1.41587165e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8236 0.6836 0.0036 1.9475 -150.0684 -136.5551 -136.7681 6.3513 -3.5481 1.2948 -8.9378 4.5754 4.3624 6.3513 -3.5481 1.2948 81.1893 -4.6036 -9.7825 0.7952 14.4743 16.9143 5.7219 14.1053 -23.6737 4.9640 -5731.1172 -3031.3696 -1613.9769 273.1775 -60.9985 -99.1245 -20.8424 39.1383 90.1926 -1553.6554 -1172.7259 -745.5618 20.6475 67.6663 1.7410 0 -1079.9148935 6.648E-9 1.417E-5 -6.6450669,3.4017218,3.2433451,4.7220019,-2.6379377,0.962684 C01 [X(C22H22F1N1O1)] 0.717452 0.2689383 0.0014159 @ 0.000007006 0.000006112 0.000018568 0.000034767 0.000032470 0.000023863 0.000017520 0.000003974 0.000004037 -0.000011087 -0.000023477 -0.000033158 -0.000008982 0.000002740 0.000001556 -0.000004125 -0.000005129 0.000003459 0.000009998 0.000021818 0.000022272 0.000008995 -0.000028364 -0.000006784 -0.000017274 -0.000031853 0.000015360 -0.000011757 0.000025703 0.000002148 0.000018205 0.000016491 0.000005078 -0.000007780 -0.000029857 0.000005085 0.000000568 -0.000003449 -0.000016707 0.000004348 -0.000014209 -0.000014447 0.000025803 -0.000005993 0.000004265 -0.000002866 -0.000012439 -0.000009821 0.000015016 -0.000009076 0.000013836 -0.000009582 -0.000013236 0.000005081 -0.000003738 0.000002384 -0.000022870 0.000009064 -0.000009928 -0.000026646 -0.000013698 0.000007121 0.000011265 -0.000003912 -0.000011263 -0.000033657 0.000024455 0.000013797 0.000034696 -0.000018311 0.000008538 0.000013123 -0.000007310 0.000005022 0.000002997 -0.000016728 0.000021413 -0.000009572 -0.000001465 0.000015891 -0.000019190 -0.000003072 -0.000008189 -0.000002681 0.000007817 0.000005077 0.000002561 0.000000249 -0.000006013 -0.000010603 0.000001131 -0.000021622 -0.000000665 -0.000017669 0.000008052 -0.000000045 -0.000022102 0.000022493 0.000025460 -0.000003612 0.000002564 0.000010839 0.000000650 0.000006601 0.000007875 -0.000005245 0.000001412 0.000000242 -0.000005502 -0.000000312 -0.000008655 0.000004442 -0.000010120 -0.000004187 -0.000006967 0.000005465 0.000001325 -0.000000355 -0.000002823 0.000009158 -0.000004093 0.000002280 0.000020554 0.000000726 -0.000028678 -0.000025806 0.000005558 0.000016407 0.000002034 0.000000338 0.000012970 -0.000013272 0.000018418 0.000019120 -0.000005133 -0.000001757 -0.000015288 0.000001051 -0.000006089 0.000005405 -0.000003890 313.2399031999998 AuxInfo=1/0/N:22,23,24,25,18,20,19,21,16,12,14,13,15,10,17,9,7,8,6,5,11,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47FONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s3s6;s5;s1s6;s7;s8;s7;s8;s10;s11s16;s12;s13;s14;s15;s3;s3;s18s20;s19s21;s9;s9;s10;s12;s13;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000259617 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C22H22FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.2399031999998 0 1 AuxInfo=1/0/N:22,23,24,25,18,20,19,21,16,12,14,13,15,10,17,9,7,8,6,5,11,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47FONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s3s6;s5;s1s6;s7;s8;s7;s8;s10;s11s16;s12;s13;s14;s15;s3;s3;s18s20;s19s21;s9;s9;s10;s12;s13;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11992.inp" -scrdir="/scratch/" chk=000259617-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 000259617 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 19 16 14 12 12 12 12 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 1 1 1 1 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 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 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 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| 0.000149 0.000038 0.061964 0.016755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.594716e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2189.2460241439 294 688 294 89 89 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 47 47 47 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 0 0 0 0 0 0 313.2399031999998 AuxInfo=1/0/N:22,23,24,25,18,20,19,21,16,12,14,13,15,10,17,9,7,8,6,5,11,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47FONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s3s6;s5;s1s6;s7;s8;s7;s8;s10;s11s16;s12;s13;s14;s15;s3;s3;s18s20;s19s21;s9;s9;s10;s12;s13;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.377257 0.000000 2.942190 3.742296 0.000000 5.023050 1.491098 4.198583 0.000000 3.715405 2.467432 3.655130 1.553393 0.000000 2.428364 3.066537 2.495848 2.600087 1.435901 0.000000 6.298357 2.478561 5.691000 1.555316 2.592377 3.936007 0.000000 5.374568 2.418743 4.508632 1.544967 2.586297 3.159617 2.501549 0.000000 2.805012 3.116219 1.489067 3.125692 2.637169 1.527261 4.666508 3.196934 0.000000 4.171746 3.554972 4.772510 2.575060 1.419939 2.463649 2.877323 3.708948 3.906819 0.000000 1.408858 4.388329 3.043678 3.867717 2.425533 1.414933 5.010443 4.457734 2.518464 2.764735 0.000000 6.822688 3.805493 6.689172 2.587437 3.286384 4.629591 1.419480 3.014114 5.494272 3.219360 5.524398 0.000000 6.474856 2.763474 5.077885 2.555362 3.851720 4.314353 3.237614 1.417558 3.957709 5.013349 5.681020 3.836211 0.000000 7.254648 2.778137 6.331900 2.581709 3.602677 4.900775 1.414808 3.639722 5.553142 3.755374 5.960362 2.436156 4.010688 0.000000 5.134776 3.703789 4.937592 2.585459 2.989894 3.322702 3.397385 1.415865 3.465354 3.917037 4.346606 3.389682 2.442715 4.725560 0.000000 3.676233 4.747962 5.053381 3.887220 2.472718 2.863853 4.283140 4.896580 4.385397 1.411097 2.406179 4.487616 6.248588 5.098222 4.864787 0.000000 2.393741 5.110012 4.340158 4.413985 2.861268 2.496739 5.199941 5.214777 3.849920 2.441579 1.403743 5.519995 6.543700 6.089307 5.051257 1.408879 0.000000 8.118039 4.926997 8.023687 3.889319 4.577557 5.966681 2.461352 4.338684 6.878886 4.255910 6.780661 1.410855 4.951921 2.818493 4.703549 5.416139 6.602053 0.000000 7.224323 4.144871 5.921658 3.859738 5.009797 5.303969 4.466453 2.454340 4.768775 6.159422 6.593673 4.771118 1.411066 5.286123 2.820058 7.320385 7.518077 5.792826 0.000000 8.488187 4.186110 7.731356 3.887771 4.812788 6.182874 2.459773 4.796765 6.929190 4.677656 7.144053 2.816469 5.089672 1.414752 5.744365 5.935314 7.088654 2.439168 6.225265 0.000000 6.057908 4.826130 5.807379 3.882536 4.385704 4.539147 4.584558 2.456402 4.374475 5.308330 5.490838 4.419766 2.822797 5.847792 1.413566 6.184590 6.266444 5.580707 2.442296 6.770776 0.000000 3.976047 3.280870 1.473067 4.152901 3.814124 3.080894 5.470046 4.815920 2.487922 4.827364 3.746990 6.669615 5.253755 5.787384 5.585122 5.242866 4.796574 7.888627 6.304724 7.160612 6.588405 0.000000 3.810741 4.776876 1.473898 5.325539 4.975566 3.788923 6.856644 5.311589 2.456775 6.168931 4.274510 7.836333 5.611699 7.501556 5.654372 6.445253 5.626964 9.196121 6.189394 8.915526 6.233813 2.452118 0.000000 8.876559 5.087734 8.487629 4.406981 5.217620 6.641709 2.851677 5.088477 7.508065 4.892537 7.506794 2.450617 5.498106 2.452341 5.744145 6.078462 7.319160 1.415019 6.456328 1.412075 6.665985 8.108735 9.684112 0.000000 7.048045 5.008759 6.255397 4.386379 5.232665 5.404863 5.028640 2.843210 4.955218 6.289226 6.520002 5.022997 2.452020 6.089313 2.450561 7.300356 7.406205 6.076644 1.415234 6.985967 1.412926 6.910842 6.486807 6.989704 0.000000 3.894969 2.465664 2.162962 2.641768 2.757158 2.177968 4.180903 2.461263 1.109081 4.164822 3.442887 5.082437 2.953801 5.015702 3.032394 4.942579 4.667201 6.449141 3.797710 6.399443 3.864496 2.755919 2.858704 7.020518 4.194575 0.000000 2.657979 4.084320 2.096206 3.880132 3.343187 2.151228 5.392390 3.596035 1.107066 4.522574 2.766444 6.024008 4.341416 6.419020 3.458729 4.845099 4.129595 7.432825 4.864649 7.759891 4.102397 3.402840 2.542134 8.207733 4.766755 1.786785 0.000000 5.263517 3.786874 5.693830 2.758240 2.174435 3.452207 2.427338 3.949069 4.801881 1.092359 3.856995 2.572748 5.157622 3.152163 4.260324 2.162762 3.424042 3.363818 6.326738 3.827807 5.621209 5.595109 7.084754 3.921529 6.528280 4.878915 5.455068 0.000000 6.416541 4.203246 6.587356 2.787844 3.225789 4.399211 2.182175 2.823937 5.262498 3.212201 5.200368 1.095191 3.824520 3.432068 2.725195 4.331064 5.225178 2.168643 4.556408 3.911478 3.682121 6.807562 7.672655 3.437538 4.502816 4.934028 5.605300 2.810541 0.000000 6.934528 2.408979 5.183790 2.731252 4.164139 4.693553 3.265077 2.170804 4.302199 5.306079 6.103832 4.138506 1.093854 3.651321 3.430344 6.597367 6.953234 5.123625 2.180999 4.739398 3.916603 5.063604 5.726895 5.387348 3.445881 3.245533 4.880664 5.374165 4.395125 0.000000 7.213327 2.359311 5.921548 2.770840 3.780378 4.894044 2.171194 3.910292 5.366126 4.127242 6.000042 3.427720 4.112947 1.093747 5.160903 5.411401 6.258207 3.911731 5.457560 2.177048 6.286523 5.171510 7.045304 3.440809 6.416916 4.801563 6.332348 3.724488 4.337341 3.522825 0.000000 4.530592 4.085904 4.942508 2.797275 2.640155 2.942702 3.558166 2.180033 3.473253 3.301819 3.685672 3.393084 3.438305 4.956450 1.096116 4.044705 4.211752 4.704563 3.916075 5.935146 2.175118 5.665682 5.802340 5.839703 3.440230 3.377344 3.407902 3.745098 2.574027 4.337658 5.460146 0.000000 5.159901 0.990597 3.587711 2.029626 2.459547 3.001593 2.861585 3.255857 3.255616 3.335989 4.144611 4.221299 3.747258 2.941222 4.419129 4.391461 4.751794 5.268314 5.122890 4.312656 5.636366 2.852895 4.774444 5.312810 5.933213 2.896782 4.324622 3.614338 4.682464 3.374244 2.361600 4.609009 0.000000 4.563659 5.637034 6.100159 4.750869 3.459115 3.958360 4.865844 5.800270 5.479288 2.175983 3.406214 4.891844 7.151537 5.560168 5.734276 1.094726 2.174175 5.585698 8.225071 6.182605 7.030440 6.211830 7.499687 6.196632 8.179599 6.021850 5.921511 2.487742 4.782526 7.481732 5.954358 4.869794 5.234568 0.000000 2.600132 6.171656 5.003362 5.506920 3.954220 3.470576 6.264384 6.262646 4.683038 3.448822 2.167372 6.513889 7.593653 7.129651 5.997321 2.199067 1.093765 7.535736 8.518578 8.077753 7.136489 5.518644 6.186809 8.264001 8.325479 5.595174 4.827767 4.347765 6.174333 8.025103 7.294383 5.099282 5.768839 2.544130 0.000000 8.675497 5.911623 8.832336 4.759264 5.319462 6.657538 3.449404 5.018662 7.609928 4.893460 7.366626 2.172607 5.654945 3.914293 5.120496 5.909011 7.097529 1.095865 6.315175 3.435119 5.839459 8.810247 9.986074 2.181382 6.402334 7.222160 8.053930 4.018017 2.488892 5.955278 5.007420 5.037532 6.279902 5.968075 7.960221 0.000000 8.154470 4.772453 6.593434 4.727864 5.969964 6.248131 5.241911 3.444420 5.583807 7.139999 7.569362 5.605156 2.173541 5.862751 3.916074 8.335228 8.534262 6.501636 1.096027 6.725826 3.436904 6.878508 6.710421 7.022706 2.180208 4.552101 5.700009 7.265526 5.497867 2.509930 5.936998 5.012087 5.752892 9.242380 9.542103 7.033572 0.000000 9.285401 4.787071 8.354830 4.756904 5.677476 7.000262 3.447389 5.713043 7.690689 5.537431 7.955255 3.912431 5.868228 2.175967 6.752034 6.739676 7.889900 3.435424 7.009380 1.096032 7.764115 7.622341 9.521741 2.178365 7.883099 7.142710 8.585812 4.700467 5.007402 5.357860 2.501251 6.978706 4.808750 6.938469 8.857256 4.345738 7.398847 0.000000 6.235184 5.798797 6.406440 4.758869 5.017642 5.060349 5.419018 3.445577 4.972845 5.794778 5.791033 5.066094 3.918741 6.744148 2.175580 6.491544 6.487339 6.162586 3.438199 7.605345 1.095965 7.332983 6.779830 7.362802 2.179654 4.648120 4.505029 6.144905 4.171961 5.012525 7.249115 2.497854 6.549274 7.276571 7.245473 6.259979 4.346549 8.635470 0.000000 4.892618 2.795470 2.179224 3.957930 4.052697 3.587899 5.210364 4.518215 2.838049 5.185292 4.537074 6.494396 4.675762 5.394674 5.488872 5.849757 5.592160 7.670488 5.727365 6.766577 6.413015 1.119114 2.825775 7.795178 6.521836 2.647982 3.784670 5.808817 6.725499 4.310687 4.678446 5.773527 2.539681 6.824342 6.415762 8.637631 6.170974 7.166318 7.269785 0.000000 4.438102 4.302740 2.110189 5.236399 4.828690 4.025279 6.504624 5.915780 3.426886 5.726199 4.441288 7.724966 6.299550 6.720565 6.662347 5.981598 5.421759 8.912665 7.310535 8.059972 7.630467 1.104998 2.656215 9.067072 7.926790 3.780367 4.200356 6.504959 7.884224 6.053181 6.025524 6.714034 3.788493 6.889219 5.994204 9.847800 7.822690 8.437676 8.345186 1.802163 0.000000 3.844240 3.015960 2.120141 3.752672 3.226475 2.737948 4.911568 4.725924 2.740894 4.015097 3.310823 6.101676 5.359895 5.170048 5.512346 4.396849 4.114468 7.252079 6.549748 6.490150 6.679758 1.106286 3.400858 7.425901 7.138603 3.083146 3.754703 4.741982 6.311524 5.170249 4.598422 5.457479 2.332390 5.297814 4.871370 8.178808 7.210973 6.945467 7.416733 1.807127 1.780832 0.000000 4.295776 5.503794 2.116185 6.187008 5.769390 4.578463 7.680839 6.318157 3.408381 6.868938 4.884868 8.728978 6.596312 8.209515 6.721077 7.034599 6.151365 10.061425 7.216615 9.617090 7.336464 2.665640 1.105139 10.467004 7.571943 3.857692 3.560758 7.793557 8.625166 6.607208 7.658197 6.828486 5.353858 8.042204 6.599734 10.887772 7.682005 10.147019 7.877973 3.136655 2.389520 3.643106 0.000000 4.748131 4.618445 2.181776 5.306365 5.282556 4.285395 6.807347 5.108814 2.813756 6.592674 5.037206 7.823614 5.125805 7.392001 5.575820 7.072274 6.404847 9.161678 5.591267 8.798580 6.011915 2.823127 1.120294 9.602975 6.022606 2.773454 2.940166 7.413036 7.704336 5.160672 6.894309 5.931758 4.781909 8.149302 7.069709 9.973199 5.965690 9.372300 6.650995 2.742050 3.122032 3.851587 1.798228 0.000000 3.547669 5.447646 2.117859 5.746773 5.277577 3.973919 7.300874 5.545733 2.678973 6.433302 4.268339 8.129209 5.930266 8.104661 5.613196 6.591570 5.639555 9.524569 6.335013 9.506926 6.045118 3.399286 1.104719 10.151586 6.395055 3.222462 2.286212 7.404918 7.818409 6.228546 7.766681 5.682534 5.525702 7.641290 6.100054 10.226524 6.910380 10.197037 6.428319 3.846602 3.638778 4.216156 1.786832 1.801187 0.000000 9.907627 6.147705 9.570975 5.502717 6.279434 7.709700 3.947416 6.144884 8.601783 5.855447 8.525993 3.444561 6.491160 3.446767 6.749973 6.959332 8.252375 2.184014 7.372332 2.181694 7.599624 9.156762 10.773939 1.095740 7.888537 8.113782 9.295483 4.832801 4.342131 6.355831 4.347497 6.831388 6.344358 6.956601 9.154054 2.518265 7.875467 2.515144 8.251032 8.832101 10.093152 8.449422 11.546113 10.684900 11.247111 0.000000 7.873050 6.067329 7.118139 5.482038 6.298432 6.397676 6.078440 3.939020 5.863267 7.336052 7.452579 5.982194 3.445278 7.112805 3.444599 8.301419 8.355984 6.945776 2.183552 7.942335 2.181369 7.843459 7.190715 7.877119 1.095813 5.132468 5.549154 7.573642 5.417472 4.352897 7.448165 4.345606 6.999573 9.167819 9.231525 7.171322 2.515179 8.823298 2.515108 7.439934 8.823191 8.141819 8.265848 6.669028 7.006326 8.718309 0.000000 C22H22FNO 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 0 0 0 0 0 0 313.2399031999998 AuxInfo=1/0/N:22,23,24,25,18,20,19,21,16,12,14,13,15,10,17,9,7,8,6,5,11,4,1,3,2/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:47FONCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s4;s4;s3s6;s5;s1s6;s7;s8;s7;s8;s10;s11s16;s12;s13;s14;s15;s3;s3;s18s20;s19s21;s9;s9;s10;s12;s13;s14;s15;s2;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2909770 0.1810837 0.1486745 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= 18915 NPrTT= 96732 LenC2= 16825 LenP2D= 52874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 4.27D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 283 285 285 285 285 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1079.55526258047 -1079.68711121985 -0.131848639381 -1079.88050050839 -0.193389288539 -1079.89698474367 -0.016484235276 -1079.91169762741 -0.014712883748 -1079.91469663821 -0.002999010796 -1079.91480568034 -0.000109042134 -1079.91482085586 -0.000015175512 -1079.91495471253 -0.000133856677 -1079.91496407349 -0.000009360960 -1079.91496166027 0.000002413227 -1079.91496460313 -0.000002942860 -1079.91496462909 -0.000000025959 -1079.91496463048 -0.000000001396 -1079.91496463075 -0.000000000269 -1079.91496463080 -0.000000000046 -1079.91496463081 -0.000000000014 -1079.91496463 17 1.074370887551e+03 -6.895088850916e+03 2.551556974591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 4.17D+02 6.96D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.13D+02 1.76D+00. 141 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 5.05D-01 6.16D-02. 141 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 2.45D-04 2.46D-03. 94 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 4.23D-08 1.78D-05. 12 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 4.59D-12 3.21D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 2.89D-15 4.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 673 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.537 14.333 245.014 -9.874 4.183 214.305 446.141 31.870 435.609 -34.564 19.792 446.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9701.800S 2018-02-20T22:43:18.000+01:00 -24.26403 -18.76929 -13.98144 -9.98607 -9.98389 -9.93103 -9.92745 -9.91892 -9.91844 -9.91782 -9.91694 -9.91672 -9.91024 -9.90913 -9.90901 -9.90861 -9.90648 -9.90615 -9.90592 -9.90523 -9.90466 -9.90436 -9.90425 -9.90225 -9.90006 -1.09350 -0.94050 -0.82971 -0.79500 -0.78151 -0.77391 -0.72360 -0.70289 -0.68144 -0.67688 -0.67282 -0.67236 -0.63312 -0.62879 -0.61167 -0.56084 -0.55646 -0.54920 -0.54238 -0.53644 -0.51830 -0.51445 -0.47871 -0.47450 -0.45981 -0.44632 -0.43940 -0.42846 -0.41872 -0.41140 -0.41002 -0.40426 -0.39895 -0.39456 -0.39050 -0.38905 -0.38047 -0.37542 -0.37191 -0.37028 -0.36293 -0.34720 -0.34048 -0.33617 -0.32799 -0.32262 -0.32037 -0.31867 -0.31683 -0.31424 -0.30941 -0.30740 -0.30220 -0.29965 -0.29791 -0.28303 -0.24345 -0.23200 -0.22939 -0.22552 -0.22445 -0.22050 -0.21344 -0.14903 -0.05949 -0.04919 -0.04648 -0.04127 -0.03096 -0.03007 0.03614 0.05152 0.06938 0.08685 0.09047 0.09353 0.09802 0.10097 0.11125 0.11708 0.12106 0.12260 0.12820 0.13171 0.13286 0.13838 0.13997 0.14219 0.14947 0.15081 0.15453 0.16142 0.16449 0.16826 0.17145 0.17487 0.18682 0.18952 0.19189 0.19358 0.20077 0.20511 0.21438 0.22039 0.22080 0.22750 0.23060 0.23984 0.24609 0.24949 0.25481 0.25746 0.26502 0.26629 0.26996 0.27541 0.28331 0.29009 0.29342 0.30099 0.30666 0.31434 0.32206 0.32722 0.32962 0.33349 0.33991 0.34321 0.34813 0.35305 0.35342 0.35604 0.36336 0.36469 0.36643 0.36923 0.37725 0.38037 0.38271 0.38825 0.39026 0.39401 0.40253 0.40608 0.41256 0.41508 0.41994 0.42045 0.42736 0.43463 0.43594 0.44708 0.45431 0.46081 0.46720 0.47258 0.47890 0.48566 0.49479 0.50345 0.50812 0.51850 0.53027 0.53634 0.55473 0.56057 0.56885 0.58560 0.59444 0.59953 0.60666 0.61760 0.61982 0.62420 0.63320 0.63915 0.64410 0.65257 0.66941 0.67048 0.68107 0.69165 0.70426 0.71256 0.72788 0.74168 0.75067 0.76694 0.78400 0.80085 0.82907 0.85560 0.85906 0.86997 0.89912 0.90745 0.91133 0.91971 0.92134 0.92773 0.94072 0.95384 0.95917 0.96340 0.97508 0.98365 0.99781 1.00034 1.00773 1.01776 1.03172 1.04472 1.05470 1.06233 1.07100 1.08470 1.09641 1.12483 1.12747 1.13684 1.14014 1.15637 1.16181 1.18279 1.18988 1.20327 1.22268 1.22459 1.26685 1.27800 1.29958 1.30994 1.32743 1.34161 1.36839 1.39590 1.41867 1.44992 1.48495 1.51571 1.53586 1.55842 1.81931 1.96144 22.28832 22.38146 22.38928 22.54359 22.54700 22.55761 22.56120 22.56292 22.58123 22.59153 22.60659 22.64746 22.65509 22.66617 22.68037 22.69082 22.69714 22.71872 22.75246 22.77712 22.78968 22.79683 31.54379 41.57323 53.00720 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 42 43 44 45 46 47 F O N C C C C 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 H H H H -0.185410 -0.459271 -0.077134 -0.120714 0.227891 0.114649 0.364606 0.395144 -0.491590 -0.372591 0.227547 -0.354265 -0.378154 -0.418744 -0.404997 -0.237789 -0.406048 -0.251638 -0.225662 -0.227996 -0.248705 -0.634995 -0.624124 -0.243106 -0.246908 0.271052 0.224065 0.270037 0.254150 0.270647 0.249418 0.259833 0.355357 0.234820 0.255935 0.227604 0.223784 0.225161 0.226631 0.200443 0.218281 0.216788 0.220262 0.189213 0.230812 0.228485 0.227223 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 24 25 F O N C C C C C C C C C C C C C C C C C C C C C C -0.185410 -0.103913 -0.077134 -0.120714 0.227891 0.114649 0.364606 0.395144 0.003528 -0.102553 0.227547 -0.100115 -0.107507 -0.169326 -0.145164 -0.002969 -0.150113 -0.024034 -0.001878 -0.002835 -0.022074 0.000516 0.016162 -0.014621 -0.019684 0.00000 -7.10603793e-01 -2.85480528e-01 2.55295794e-02 2.62536811e+02 1.43328120e+01 2.45013657e+02 -9.87374422e+00 4.18314876e+00 2.14305315e+02 -5.3186 0.0002 0.0004 0.0006 6.9647 8.4746 23.5676 36.6558 49.9610 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3470 36.5810 49.9083 53.1756 62.1203 66.9111 71.4294 93.3495 100.5785 166.6321 180.8049 209.2737 218.2855 225.2096 247.7618 258.4356 264.5121 273.6157 284.1867 291.2288 308.9199 320.1736 340.6476 368.6590 373.6762 402.1889 404.7649 429.5899 448.6547 470.4350 490.6584 528.1475 534.1201 542.2028 614.1418 616.0190 618.8044 620.7959 638.2358 669.9832 704.0046 707.5278 727.0564 749.6308 760.2778 789.6555 796.0963 817.2696 843.3074 855.2195 860.0873 877.8800 904.9352 912.0837 928.9614 942.1565 960.8883 974.8574 981.4219 984.1092 990.0946 990.3183 996.4552 997.1376 1007.3006 1021.9344 1028.2546 1030.4207 1039.3361 1075.7141 1082.3216 1091.8801 1093.4009 1133.2337 1147.4364 1169.7893 1170.1407 1172.1536 1172.5991 1178.4914 1184.2093 1190.9907 1193.2368 1223.6611 1231.2071 1256.8759 1288.2296 1293.6458 1313.3115 1322.1944 1358.1607 1376.4120 1378.8706 1381.5806 1416.5075 1430.4650 1435.4715 1436.1846 1442.2432 1454.0159 1459.1291 1461.7946 1474.7913 1476.6059 1479.0082 1480.8828 1491.7365 1575.2535 1589.4268 1591.1800 1606.7544 1608.8655 1611.9129 2848.7455 2865.8224 2961.3047 3006.9270 3014.4452 3023.6641 3062.8319 3075.0450 3121.2060 3123.6022 3130.0363 3132.4137 3142.3882 3145.4480 3146.1377 3157.4974 3158.1571 3169.0651 3170.3328 3171.0709 3180.4653 3568.4123 4.3910 4.0280 3.7865 3.7903 4.3936 4.7104 4.5371 3.7773 4.0343 4.8834 4.8549 4.4350 1.2751 4.6905 3.8511 3.0518 4.5747 1.6237 5.0522 2.3038 1.3188 2.9020 2.7443 3.6260 2.8951 2.8364 2.8142 2.5516 4.0330 4.3407 4.0773 3.7016 5.2463 4.7491 6.2989 6.4283 6.0621 5.0549 5.8832 5.8901 1.8580 1.7061 2.9293 2.6943 1.9021 1.8427 2.3470 4.5466 5.2319 1.2556 1.2485 2.5984 1.6235 2.0086 1.6097 1.7571 4.3652 1.3429 1.4199 1.4129 4.7480 5.7346 1.3417 1.3244 2.8946 2.3772 2.2392 2.1647 1.5220 2.0313 1.5970 1.2535 1.6261 1.4065 2.1191 1.6605 1.6238 1.1254 1.1161 2.3554 2.3836 1.3358 1.1724 2.7515 1.7369 2.4560 1.7158 1.7287 1.3747 1.3465 1.9885 4.5808 8.0749 3.0734 1.1406 2.2156 2.1069 2.0625 1.4329 2.2555 1.0569 1.1525 1.0970 2.0773 1.1543 1.9049 1.0522 6.5100 6.1728 6.2558 6.1356 6.8939 6.3086 1.0564 1.0550 1.0610 1.0759 1.0721 1.0982 1.0992 1.1007 1.0848 1.0845 1.0880 1.0881 1.0935 1.0893 1.0913 1.0973 1.0960 1.0981 1.0919 1.0978 1.0984 1.0661 0.0014 0.0032 0.0056 0.0063 0.0100 0.0124 0.0136 0.0194 0.0240 0.0799 0.0935 0.1144 0.0358 0.1402 0.1393 0.1201 0.1886 0.0716 0.2404 0.1151 0.0742 0.1753 0.1876 0.2904 0.2382 0.2703 0.2717 0.2774 0.4783 0.5660 0.5783 0.6084 0.8818 0.8226 1.3997 1.4372 1.3677 1.1478 1.4120 1.5578 0.5425 0.5032 0.9123 0.8920 0.6478 0.6770 0.8764 1.7892 2.1922 0.5411 0.5441 1.1799 0.7833 0.9845 0.8184 0.9190 2.3747 0.7519 0.8058 0.8062 2.7423 3.3136 0.7849 0.7758 1.7304 1.4627 1.3949 1.3542 0.9687 1.3849 1.1022 0.8805 1.1454 1.0642 1.6439 1.3387 1.3100 0.9110 0.9042 1.9273 1.9694 1.1163 0.9835 2.4274 1.5513 2.2859 1.6776 1.7045 1.3970 1.3869 2.1611 5.1132 9.0455 3.4564 1.3484 2.6711 2.5579 2.5065 1.7561 2.8096 1.3258 1.4510 1.4058 2.6686 1.4877 2.4613 1.3795 9.5177 9.1879 9.3319 9.3327 10.5137 9.6576 5.0510 5.1051 5.4818 5.7315 5.7397 5.9155 6.0753 6.1322 6.2267 6.2344 6.2804 6.2905 6.3620 6.3496 6.3645 6.4454 6.4408 6.4974 6.4663 6.5038 6.5465 7.9982 0.0570 0.2119 0.0828 0.8690 0.7482 0.3272 0.2583 0.3428 1.8355 0.6820 0.2405 0.3443 0.2631 3.4089 16.0504 19.0453 4.0896 54.1426 18.1866 31.6767 65.4577 18.6503 19.7873 2.7676 10.0296 1.2197 1.3701 1.1451 4.1574 0.9777 5.3787 0.6849 3.5695 1.1873 1.2427 0.2029 2.0515 13.6751 15.6351 19.1060 35.3816 65.1490 23.1766 52.4056 60.1169 50.8366 8.0425 14.9175 14.8820 1.4868 0.0542 14.1020 4.4111 16.3991 10.1804 1.2010 34.3739 0.2596 0.1436 0.0370 1.7548 0.4893 1.4581 0.3499 23.6147 49.1662 10.0649 9.6464 12.3723 8.4111 0.1842 6.4193 6.4786 5.2539 30.6517 4.6010 2.2168 1.2756 0.4212 5.0866 25.6990 3.6924 0.5246 42.2001 2.8304 3.8447 21.0447 36.7393 2.6957 13.2151 5.5530 0.9236 1.4623 8.0624 3.4142 8.7390 21.6818 30.4904 27.6722 16.9531 21.6463 0.7495 15.6574 20.3907 3.2331 16.6995 18.8083 18.2475 0.2338 0.9609 9.6592 14.2339 0.6855 103.8307 122.2396 54.4472 37.3467 50.2788 7.7474 49.6268 43.5650 2.3283 1.0889 4.2255 7.6335 28.6101 9.6269 23.7609 22.3050 27.8638 15.7715 4.7053 10.8670 11.0006 15.0939 9 8 7 6 6 6 6 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 1 1 1 1 0.01 -0.01 0.04 0.02 0.08 -0.03 -0.02 -0.05 0.08 0.00 0.04 -0.02 0.00 0.03 -0.02 0.01 0.01 0.01 0.01 0.02 0.02 0.00 0.03 -0.06 0.02 -0.01 0.05 -0.02 0.07 -0.08 0.00 0.01 0.00 -0.06 0.11 0.07 -0.02 0.04 -0.09 0.10 -0.12 0.02 0.01 -0.01 -0.06 -0.03 0.07 -0.10 -0.02 0.04 -0.06 -0.05 0.07 0.11 -0.02 0.03 -0.12 0.12 -0.17 0.06 0.01 -0.02 -0.09 -0.06 -0.11 0.04 -0.03 -0.06 0.16 0.04 -0.07 0.11 -0.01 0.00 -0.12 0.02 0.00 0.03 0.07 -0.02 0.07 -0.03 0.09 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