Gaussian 09 GINC-KIMIK2075 CBGUSER 000146746 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 336.1397255999998 0 1 AuxInfo=1/0/N:16,17,22,23,20,21,12,15,11,14,18,19,13,3,4,5,6,7,8,1,2,10,9/E:(1,2)(3,4)(5,6)(11,12)(14,15,16,17,18,19)(20,21)/rA:41FFFFFFFFNNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s9s11;s1s2s9;s13;s10s14;s11;s11;s3s4s5s14;s6s7s8s14;s10;s10;s20;s21s22;s12;s12;s15;s15;s16;s16;s16;s17;s17;s17;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28260.inp" -scrdir="/scratch/" chk=000146746.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146746 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 19 19 19 19 19 19 19 19 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 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 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 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 13 13 18 18 18 19 19 19 11 12 13 15 20 21 12 16 17 24 25 14 15 18 19 26 27 28 29 30 31 32 33 22 34 35 23 36 37 23 38 39 40 41 1.36 1.3615 1.3532 1.3518 1.3518 1.3526 1.3527 1.3514 1.4574 1.4572 1.4536 1.4554 1.4626 1.4627 1.5009 1.4893 1.4887 1.0831 1.083 1.5569 1.5589 1.5444 1.5444 1.0987 1.0987 1.1023 1.085 1.0991 1.0954 1.0963 1.0957 1.5216 1.0799 1.0921 1.5216 1.0976 1.0944 1.5257 1.0997 1.096 1.0947 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 15 15 20 9 9 12 12 16 9 9 11 11 24 1 1 1 2 2 9 13 13 13 15 15 18 10 10 10 14 14 26 11 11 11 28 28 29 11 11 11 31 31 32 3 3 3 4 4 5 6 6 6 7 7 8 10 10 10 22 22 34 10 10 10 23 23 36 20 20 20 23 23 38 21 21 21 22 22 40 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 13 20 21 21 16 17 16 17 17 24 25 24 25 25 2 9 14 9 14 14 15 18 19 18 19 19 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 5 14 5 14 14 7 8 14 8 14 14 22 34 35 34 35 35 23 36 37 36 37 37 23 38 39 38 39 39 22 40 41 40 41 41 113.1821 110.8366 112.4451 112.4444 105.0481 120.682 116.2074 118.192 117.7744 114.1962 118.9326 115.3147 119.4389 118.8563 114.269 105.653 108.1529 109.9494 108.0929 109.2989 115.2471 112.3762 110.0708 108.7389 107.6361 109.8193 108.1113 114.7317 110.4367 107.8532 109.6302 107.9447 105.8175 106.5054 116.5183 115.4092 101.4356 99.9843 114.0246 110.7063 112.4838 110.6597 107.3549 108.0715 107.3762 106.9922 107.2225 111.3828 107.3286 111.9319 111.707 107.1912 107.2201 111.4499 107.0402 111.5413 112.1164 102.9223 114.3563 117.5959 86.8599 110.2341 118.6912 102.9658 111.7256 112.2068 109.6547 111.6032 108.6153 105.1488 113.8779 111.0005 108.7253 110.9791 107.1337 105.1702 111.5831 110.6326 111.8283 109.7611 107.8771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 13 11 11 11 12 12 12 20 20 20 21 21 21 15 15 15 21 21 21 15 15 15 20 20 20 16 16 17 17 9 9 9 12 12 12 17 17 17 9 9 9 12 12 12 16 16 16 1 1 1 2 2 2 9 9 9 13 13 13 18 18 18 19 19 19 13 13 13 15 15 15 19 19 19 13 13 13 15 15 15 18 18 18 10 10 10 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 20 20 20 38 38 38 39 39 39 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 11 11 12 12 13 13 13 13 13 13 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 16 17 24 25 1 2 14 1 2 14 14 26 27 14 26 27 22 34 35 22 34 35 23 36 37 23 36 37 24 25 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 18 19 15 18 19 15 18 19 10 26 27 10 26 27 10 26 27 3 4 5 3 4 5 3 4 5 6 7 8 6 7 8 6 7 8 23 38 39 23 38 39 23 38 39 22 40 41 22 40 41 22 40 41 21 40 41 21 40 41 21 40 41 -4.3703 -149.7801 2.912 144.2635 -123.9548 -10.0115 112.5686 -56.5187 57.4247 -179.9953 -65.2905 59.206 174.3958 176.3781 -59.1254 56.0644 -164.8667 102.7161 -43.5128 -42.2642 -134.6815 79.0896 164.7369 47.1375 -75.1261 42.134 -75.4654 162.271 2.6904 -145.5054 146.5803 -1.6156 -174.8069 -62.5379 75.258 116.3815 -131.3494 6.4464 -28.7522 83.5169 -138.6873 -148.2106 -28.1069 91.9914 -81.1372 38.9665 159.0648 64.1507 -175.7457 -55.6474 -62.5323 177.5179 59.2604 -178.0777 61.9725 -56.285 59.989 -59.9608 -178.2183 62.6374 -62.2837 -177.0995 -176.0098 59.0692 -55.7467 -58.5382 176.5408 61.7249 -177.2183 63.0469 -57.3431 59.9997 -59.7351 179.8748 -58.5749 -178.3096 61.3003 -63.3339 176.8976 56.8653 60.0035 -59.7649 -179.7973 177.1785 57.4101 -62.6223 25.223 -93.6957 145.3047 139.5016 20.5829 -100.4166 -101.0123 140.069 19.0694 -24.8786 -146.3154 93.5723 94.1718 -27.265 -147.3773 -145.4302 93.133 -26.9793 -0.2112 121.0654 -119.2467 122.1036 -116.6198 3.0682 -120.3071 0.9695 120.6574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 13734 LenP2D= 43846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.64D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00179 0.00266 0.00356 0.00379 0.00453 0.00841 0.00928 0.01154 0.01243 0.01454 0.02314 0.02535 0.02748 0.02801 0.03501 0.03768 0.04873 0.04902 0.05118 0.05142 0.05265 0.05376 0.05535 0.05654 0.05829 0.05916 0.05988 0.06049 0.06166 0.06222 0.06287 0.06771 0.06963 0.07136 0.07211 0.07369 0.08036 0.08385 0.08569 0.08738 0.09359 0.09524 0.09613 0.09895 0.10585 0.10916 0.11270 0.12093 0.13297 0.13309 0.14313 0.15705 0.15911 0.15968 0.15991 0.16014 0.16093 0.16986 0.17234 0.17943 0.19100 0.19916 0.21213 0.21303 0.22341 0.22556 0.23607 0.24054 0.24971 0.25492 0.25980 0.26291 0.26957 0.27596 0.28541 0.28734 0.29028 0.30463 0.31419 0.31706 0.32005 0.32784 0.33364 0.33455 0.33649 0.33758 0.33821 0.33864 0.33980 0.34091 0.34106 0.34150 0.34252 0.34309 0.34420 0.34552 0.34742 0.34829 0.35168 0.35289 0.35525 0.35665 0.35722 0.36053 0.37541 0.37706 0.41079 0.43406 0.46054 0.47862 0.49024 0.52594 0.54338 0.54743 0.54951 0.55261 RFO step: Lambda=-7.11288156D-08. 1 2 3 0.00173717 0.00000185 0.00000000 0.00000140 0.00000006 0.00000006 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 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 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 2.72789 2.81894 2.66818 2.67882 2.66921 2.64128 2.68323 2.67181 2.90343 2.83498 2.65518 2.68871 2.80417 2.80959 2.88405 2.88257 2.87981 2.07304 2.06972 2.95846 3.12673 2.92401 2.93796 2.09287 2.09002 2.08999 2.08308 2.07915 2.08956 2.08343 2.08496 2.92223 2.09340 2.09347 2.92642 2.10534 2.08713 2.93096 2.08541 2.09075 2.08480 2.08887 2.30401 2.11164 2.13733 2.11496 1.94895 2.12494 1.96657 2.06764 2.07222 2.00791 2.03990 2.00317 2.04473 2.10228 2.01444 1.77483 1.86038 1.88935 2.00989 1.89475 2.01513 1.90564 1.93344 1.94794 1.85119 1.92295 1.90030 2.06551 1.96289 1.91309 1.78883 1.82470 1.89717 1.88564 1.93996 1.96333 1.88434 1.89818 1.89048 1.91353 1.93974 1.93109 1.89920 1.89042 1.88882 1.84113 1.85440 1.95171 1.84714 1.95036 2.00761 1.85473 1.86681 1.97726 1.83702 1.93907 1.97908 1.81174 1.94624 1.92808 1.93561 1.97120 1.87235 1.81229 1.93162 1.95720 1.93663 1.94894 1.87801 1.79114 1.96470 1.92528 1.96965 1.92148 1.89054 1.80765 1.95629 1.91845 1.97500 1.91870 1.88701 0.00507 -2.48985 -0.28094 2.15919 -2.35162 -0.39801 1.83277 -1.01927 0.93434 -3.11807 -1.68575 0.39602 2.50857 1.91519 -2.28622 -0.17367 -2.45348 1.74482 -0.33564 0.26767 -1.81721 2.38551 2.87609 0.79696 -1.30029 0.14878 -1.93034 2.25559 0.07851 -2.52983 2.65843 0.05009 2.74123 -1.47755 0.64584 1.53895 -2.67982 -0.55644 -1.06105 1.00337 3.12675 -2.67280 -0.57249 1.52644 -1.52862 0.57169 2.67062 1.06987 -3.11299 -1.01407 -0.93972 -2.97215 1.19042 -2.85298 1.39778 -0.72284 1.14320 -0.88923 -3.00985 1.43849 -0.73180 -2.71057 -2.76057 1.35232 -0.62645 -0.70663 -2.87693 1.42749 -2.95427 1.26944 -0.83705 1.26311 -0.79636 -2.90285 -0.80586 -2.86534 1.31136 -0.75935 -2.84568 1.37268 1.36079 -0.72553 -2.79037 -2.89906 1.29781 -0.76703 -0.56993 -2.69236 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0.00005 -0.00007 -0.00008 0.00002 -0.00010 -0.00066 -0.00077 -0.00083 -0.00075 -0.00086 -0.00092 -0.00072 -0.00083 -0.00089 0.00047 0.00048 0.00058 0.00049 0.00050 0.00060 0.00053 0.00054 0.00064 2.72777 2.81902 2.66824 2.67891 2.66903 2.64116 2.68324 2.67184 2.90379 2.83531 2.65539 2.68887 2.80419 2.80950 2.88392 2.88248 2.87986 2.07303 2.06972 2.95838 3.12599 2.92419 2.93812 2.09290 2.09002 2.09002 2.08307 2.07911 2.08957 2.08343 2.08496 2.92226 2.09341 2.09347 2.92639 2.10539 2.08713 2.93098 2.08543 2.09072 2.08479 2.08888 2.30360 2.11103 2.13724 2.11487 1.94890 2.12540 1.96621 2.06783 2.07189 2.00792 2.03976 2.00309 2.04486 2.10217 2.01451 1.77478 1.86030 1.88943 2.00996 1.89482 2.01505 1.90568 1.93344 1.94797 1.85120 1.92293 1.90023 2.06552 1.96278 1.91299 1.78895 1.82488 1.89709 1.88558 1.93997 1.96337 1.88436 1.89811 1.89053 1.91357 1.93971 1.93107 1.89918 1.89042 1.88885 1.84115 1.85447 1.95160 1.84718 1.95025 2.00772 1.85471 1.86686 1.97730 1.83704 1.93894 1.97912 1.81177 1.94628 1.92805 1.93562 1.97114 1.87235 1.81221 1.93159 1.95728 1.93660 1.94898 1.87803 1.79096 1.96483 1.92528 1.96960 1.92154 1.89056 1.80758 1.95627 1.91843 1.97514 1.91859 1.88707 0.00414 -2.49090 -0.28029 2.15966 -2.35238 -0.39885 1.83202 -1.02094 0.93259 -3.11973 -1.68564 0.39621 2.50852 1.91593 -2.28541 -0.17310 -2.45317 1.74508 -0.33539 0.26740 -1.81753 2.38518 2.87609 0.79706 -1.30025 0.14936 -1.92968 2.25620 0.07920 -2.52934 2.65887 0.05034 2.73837 -1.48040 0.64308 1.53575 -2.68302 -0.55954 -1.06389 1.00051 3.12399 -2.67222 -0.57192 1.52701 -1.52815 0.57214 2.67107 1.07016 -3.11273 -1.01380 -0.94057 -2.97304 1.18960 -2.85382 1.39689 -0.72366 1.14225 -0.89022 -3.01077 1.43839 -0.73186 -2.71066 -2.76064 1.35230 -0.62650 -0.70679 -2.87703 1.42735 -2.95491 1.26892 -0.83761 1.26242 -0.79693 -2.90346 -0.80651 -2.86586 1.31080 -0.75916 -2.84539 1.37300 1.36104 -0.72520 -2.78999 -2.89884 1.29811 -0.76668 -0.57006 -2.69239 1.47679 1.52214 -0.60019 -2.71420 -2.65872 1.50214 -0.61187 -0.50404 -2.63896 1.54515 1.57156 -0.56337 -2.66244 -2.61647 1.53179 -0.56728 0.66560 2.78791 -1.38348 2.78468 -1.37619 0.73560 -1.38391 0.73841 2.85020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.009943 0.001737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.314413e-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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 17 20 20 20 21 21 21 22 22 22 23 23 13 13 18 18 18 19 19 19 11 12 13 15 20 21 12 16 17 24 25 14 15 18 19 26 27 28 29 30 31 32 33 22 34 35 23 36 37 23 38 39 40 41 1.4435 1.4917 1.4119 1.4176 1.4125 1.3977 1.4199 1.4139 1.5364 1.5002 1.4051 1.4228 1.4839 1.4868 1.5262 1.5254 1.5239 1.097 1.0952 1.5656 1.6546 1.5473 1.5547 1.1075 1.106 1.106 1.1023 1.1002 1.1057 1.1025 1.1033 1.5464 1.1078 1.1078 1.5486 1.1141 1.1045 1.551 1.1036 1.1064 1.1032 1.1054 -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 = -0.0001|-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 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 11 12 15 15 20 9 9 12 12 16 9 9 11 11 24 1 1 1 2 2 9 13 13 13 15 15 18 10 10 10 14 14 26 11 11 11 28 28 29 11 11 11 31 31 32 3 3 3 4 4 5 6 6 6 7 7 8 10 10 10 22 22 34 10 10 10 23 23 36 20 20 20 23 23 38 21 21 21 22 22 40 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 13 20 21 21 16 17 16 17 17 24 25 24 25 25 2 9 14 9 14 14 15 18 19 18 19 19 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 5 14 5 14 14 7 8 14 8 14 14 22 34 35 34 35 35 23 36 37 36 37 37 23 38 39 38 39 39 22 40 41 40 41 41 132.0102 120.988 122.4603 121.1783 111.6663 121.7503 112.6763 118.4673 118.7294 115.0448 116.8778 114.773 117.1544 120.452 115.419 101.6905 106.5921 108.252 115.1581 108.5613 115.4583 109.1853 110.7779 111.6086 106.0654 110.1767 108.8793 118.345 112.4653 109.6121 102.4922 104.5476 108.6998 108.0393 111.1517 112.4905 107.9647 108.7575 108.3163 109.637 111.1389 110.6431 108.8163 108.313 108.2216 105.4888 106.2492 111.8248 105.8336 111.7472 115.0276 106.268 106.9605 113.2885 105.2535 111.1006 113.3931 103.8053 111.5111 110.4708 110.9021 112.9412 107.2775 103.8368 110.6736 112.1396 110.9607 111.6661 107.6023 102.6246 112.569 110.3103 112.8527 110.0926 108.3198 103.5708 112.087 109.919 113.1593 109.9333 108.1175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 13 11 11 11 12 12 12 20 20 20 21 21 21 15 15 15 21 21 21 15 15 15 20 20 20 16 16 17 17 9 9 9 12 12 12 17 17 17 9 9 9 12 12 12 16 16 16 1 1 1 2 2 2 9 9 9 13 13 13 18 18 18 19 19 19 13 13 13 15 15 15 19 19 19 13 13 13 15 15 15 18 18 18 10 10 10 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 20 20 20 38 38 38 39 39 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 11 11 12 12 13 13 13 13 13 13 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 16 17 24 25 1 2 14 1 2 14 14 26 27 14 26 27 22 34 35 22 34 35 23 36 37 23 36 37 24 25 24 25 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 15 18 19 15 18 19 15 18 19 10 26 27 10 26 27 10 26 27 3 4 5 3 4 5 3 4 5 6 7 8 6 7 8 6 7 8 23 38 39 23 38 39 23 38 39 22 40 41 22 40 41 22 40 41 21 40 41 21 40 41 21 40 0.2904 -142.658 -16.0965 123.7125 -134.738 -22.8044 105.0099 -58.4 53.5335 -178.6522 -96.5864 22.6901 143.7307 109.7325 -130.9909 -9.9504 -140.574 99.9711 -19.2306 15.3364 -104.1185 136.6798 164.7876 45.6626 -74.5014 8.5244 -110.6005 129.2355 4.4981 -144.9488 152.317 2.8702 157.0607 -84.6571 37.0036 88.1754 -153.5424 -31.8816 -60.7935 57.4887 179.1494 -153.1404 -32.8011 87.4585 -87.5836 32.7557 153.0153 61.2993 -178.3614 -58.1019 -53.842 -170.2915 68.206 -163.4636 80.0869 -41.4156 65.5004 -50.9491 -172.4516 82.4196 -41.929 -155.3044 -158.1692 77.4822 -35.8932 -40.4871 -164.8357 81.7889 -169.2673 72.7333 -47.9596 72.3711 -45.6283 -166.3212 -46.1724 -164.1717 75.1353 -43.5078 -163.0452 78.6486 77.9673 -41.5701 -159.8763 -166.1039 74.3588 -43.9474 -32.6545 -154.261 84.6222 87.2153 -34.3912 -155.508 -152.3288 86.0647 -35.0521 -28.8419 -151.1573 88.5779 90.0864 -32.2291 -152.4939 -149.8714 87.8132 -32.4517 38.1091 159.7082 -79.3006 159.522 -78.8789 42.1122 -79.3224 42.2767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.1397255999998 AuxInfo=1/0/N:16,17,22,23,20,21,12,15,11,14,18,19,13,3,4,5,6,7,8,1,2,10,9/E:(1,2)(3,4)(5,6)(11,12)(14,15,16,17,18,19)(20,21)/rA:41FFFFFFFFNNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s9s11;s1s2s9;s13;s10s14;s11;s11;s3s4s5s14;s6s7s8s14;s10;s10;s20;s21s22;s12;s12;s15;s15;s16;s16;s16;s17;s17;s17;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168507 0.000000 4.779382 4.128210 0.000000 4.208846 3.479454 2.174341 0.000000 4.137675 2.588073 2.177561 2.177956 0.000000 2.590956 3.360744 4.095191 4.783800 4.153060 0.000000 4.132528 4.062995 2.518799 4.098094 3.347816 2.177366 0.000000 3.320180 2.485900 3.389024 4.165459 2.625384 2.176723 2.174228 0.000000 2.279102 2.279385 4.311309 2.764489 3.475724 4.286744 4.925907 4.231130 0.000000 2.816034 4.338711 4.205308 4.260773 4.920623 2.686871 3.480975 4.276031 3.713977 0.000000 3.377367 2.461273 4.857689 3.084322 3.486673 5.334292 5.789212 4.736922 1.457430 5.133436 0.000000 2.705928 2.714112 5.688922 4.091976 4.523394 5.137913 6.118793 5.060962 1.457229 4.768226 1.500855 0.000000 1.360023 1.361465 3.744694 2.953588 2.895405 2.922368 3.730875 2.871020 1.453560 3.113050 2.429984 2.396505 0.000000 2.391369 2.383017 2.395852 2.402522 2.399344 2.396360 2.397679 2.404738 2.543115 2.539035 3.531227 3.823877 1.556940 0.000000 2.974484 3.767440 2.867616 2.874061 3.721567 2.912405 2.911767 3.749073 3.096072 1.455360 4.368846 4.430133 2.588873 1.558922 0.000000 3.807720 2.046931 4.850125 3.492853 2.957104 5.345188 5.655544 4.196064 2.560719 5.838288 1.489305 2.565651 2.791914 3.773901 5.004705 0.000000 4.706610 3.881144 5.377421 3.291958 4.235152 6.602927 6.792204 5.983403 2.501335 6.018778 1.488698 2.559518 3.724796 4.539323 5.119420 2.500337 0.000000 3.735155 2.905075 1.353187 1.351834 1.351823 3.711725 2.846789 2.906739 3.041496 3.839533 3.530291 4.371318 2.541557 1.544376 2.504830 3.562946 4.192513 0.000000 2.863171 2.822948 2.855367 3.715461 2.886909 1.352640 1.352673 1.351371 3.854388 3.016164 4.725057 4.911719 2.520726 1.544371 2.539273 4.602328 5.888231 2.500610 0.000000 2.117297 4.086762 5.163054 4.694984 5.356276 3.175959 4.532541 4.704023 3.208979 1.462558 4.639153 3.885256 2.850942 3.056032 2.425387 5.491536 5.595016 4.450621 3.689583 0.000000 4.165547 5.754415 5.059820 5.140789 6.134198 3.980343 4.508283 5.651210 4.815332 1.462660 6.250030 5.845269 4.475338 3.841946 2.425461 7.113367 6.927694 4.922972 4.337538 2.321478 0.000000 3.363971 5.475355 6.474730 6.155680 6.827492 4.030809 5.548660 5.894198 4.651259 2.334452 6.054079 5.118579 4.320313 4.477240 3.663691 6.933249 6.967869 5.897365 4.852269 1.521594 2.420275 0.000000 4.447287 6.385322 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5.750229 5.878621 2.668660 2.761560 3.355613 2.620717 4.383717 4.041623 5.892927 5.997165 1.752836 0.000000 4.867204 3.126504 5.610308 4.133960 3.675224 6.436214 6.639641 5.168045 3.436480 6.878121 2.089464 3.227524 3.872802 4.804613 5.990055 1.102285 2.503060 4.391376 5.649284 6.504489 8.107402 7.934951 8.851560 3.470371 3.949853 5.806050 6.699306 0.000000 4.075782 2.089077 4.055682 2.999061 2.013285 5.094298 5.020396 3.644931 2.962345 5.772858 2.199554 3.403869 2.883027 3.424811 4.769946 1.084955 3.027399 2.883510 4.136763 5.697929 7.058497 7.188299 7.942271 3.630468 4.350041 4.789425 5.343638 1.693041 0.000000 3.678679 1.933682 5.515627 4.401077 3.560411 5.258231 5.881092 4.130834 3.039453 6.087552 2.197925 2.693367 2.980395 4.155418 5.461568 1.099130 3.386042 4.238566 4.712229 5.602811 7.438147 6.950734 8.002775 2.441434 3.656047 5.527126 6.263936 1.686189 1.831999 0.000000 5.440977 4.496317 6.361221 4.318913 5.018089 7.460141 7.737575 6.732032 3.374346 7.009199 2.137618 3.004465 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0.42538 1.13098 0.86121 1.03160 0.90041 1.23153 1.39022 1.31363 0.36645 0.46220 0.41652 1.13097 0.86124 1.02978 0.89973 1.38191 1.19395 1.36373 0.46843 0.34186 0.44788 1.13097 0.86123 1.03045 0.89761 1.26055 1.39261 1.28653 0.38202 0.46808 0.40166 1.15960 0.83028 0.85599 0.86566 0.97230 0.90881 1.10738 0.11557 0.06409 0.28013 1.15940 0.83074 0.83667 0.75066 0.92293 1.04867 1.05577 0.07612 0.18543 0.18794 1.17426 0.81396 0.75714 0.36888 0.78732 0.90485 0.92152 -0.07649 0.02366 -0.07213 1.17419 0.81414 0.74706 0.61599 0.88664 0.87477 0.92880 0.11745 0.16702 0.24975 1.17457 0.81360 0.78222 0.41011 0.73847 0.89081 0.78694 0.00807 0.05373 0.10477 1.17422 0.81378 0.72230 0.59254 0.89287 0.86447 0.87842 0.06977 0.06585 0.05070 1.17424 0.81406 0.72540 0.67222 0.82345 0.96453 0.87811 0.04563 0.21692 0.14038 1.17415 0.81410 0.72207 0.72670 0.89719 0.93354 0.91959 0.19238 0.19485 0.21102 1.17418 0.81424 0.72736 0.70815 0.92518 0.92772 0.89427 0.21468 0.23373 0.16462 1.17463 0.81378 0.81259 0.24565 0.82494 0.75813 0.78799 0.08453 0.08465 0.08429 1.17463 0.81378 0.81242 0.22304 0.74756 0.81478 0.80844 0.07506 0.08737 0.08046 1.17414 0.81407 0.72673 0.60456 0.92840 0.80955 0.96022 0.07105 0.08313 0.16067 1.17430 0.81412 0.73775 0.60254 0.83790 0.93410 0.88375 0.06697 0.22672 0.12295 1.17425 0.81412 0.72302 0.61639 0.86226 0.91976 0.90020 0.08631 0.21711 0.22180 1.17425 0.81419 0.72723 0.59384 0.90449 0.89569 0.88376 0.15349 0.17542 0.12842 0.51718 0.21052 0.51989 0.22979 0.51294 0.23637 0.51497 0.21442 0.51842 0.26418 0.51818 0.20742 0.51519 0.25069 0.51244 0.26434 0.51295 0.25937 0.51271 0.25406 0.52515 0.23213 0.52071 0.23916 0.52223 0.28801 0.52104 0.24234 0.52172 0.24245 0.52005 0.26865 0.51939 0.26626 0.51962 0.24737 0.1978 -3.7261 -1.3580 3.9707 -128.6856 -133.2316 -135.0149 -2.2391 3.2786 -2.6640 3.6251 -0.9209 -2.7042 -2.2391 3.2786 -2.6640 9.1449 11.1446 13.3797 9.0395 -1.5006 -3.5546 -3.2218 8.7488 4.6859 1.4285 -3996.4613 -2158.6683 -1044.2861 -7.1205 -21.8064 -9.8773 4.5988 -13.5757 -11.9956 -1018.5604 -836.8579 -537.2838 -4.1304 -1.3747 -3.2921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.1397255999998 AuxInfo=1/0/N:16,17,22,23,20,21,12,15,11,14,18,19,13,3,4,5,6,7,8,1,2,10,9/E:(1,2)(3,4)(5,6)(11,12)(14,15,16,17,18,19)(20,21)/rA:41FFFFFFFFNNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s9s11;s1s2s9;s13;s10s14;s11;s11;s3s4s5s14;s6s7s8s14;s10;s10;s20;s21s22;s12;s12;s15;s15;s16;s16;s16;s17;s17;s17;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276328 0.000000 4.888971 4.322909 0.000000 4.301399 4.024082 2.252132 0.000000 4.325105 2.909275 2.259375 2.257709 0.000000 2.661556 2.942262 4.184466 4.907522 4.301587 0.000000 4.163327 4.211461 2.689588 4.213157 3.933902 2.254239 0.000000 3.929233 2.789805 2.977814 4.224915 2.793527 2.259541 2.251992 0.000000 2.283933 2.445705 4.342441 2.855428 3.249713 4.254542 4.953562 4.426023 0.000000 3.002076 4.556663 4.198317 4.204171 5.083755 3.052502 3.015011 4.430945 4.056171 0.000000 3.679339 3.113516 5.001035 3.267610 3.398346 5.527477 6.129577 5.239903 1.536427 5.546077 0.000000 2.899950 3.052553 5.797080 4.212090 4.412796 5.252470 6.312107 5.562264 1.500208 5.222028 1.526171 0.000000 1.443536 1.491719 3.812464 3.104515 2.926240 2.873872 3.813708 3.210761 1.405061 3.370086 2.687820 2.528902 0.000000 2.439335 2.482531 2.451977 2.455421 2.497704 2.467571 2.454110 2.482253 2.513214 2.645270 3.712984 3.925791 1.565552 0.000000 2.890363 3.918726 3.063533 2.781499 3.859384 3.224983 2.835480 3.885753 3.125542 1.422803 4.484123 4.496054 2.625095 1.654592 0.000000 4.429416 3.015799 5.186106 3.887040 3.110637 5.797676 6.420270 5.034820 2.674688 6.489160 1.525389 2.622085 3.289228 4.230484 5.397175 0.000000 4.814843 4.525649 5.341199 3.228796 4.058435 6.658463 6.894128 6.296825 2.547215 6.101719 1.523930 2.624393 3.845933 4.521405 4.927905 2.572410 0.000000 3.803854 3.176907 1.411939 1.417572 1.412483 3.773918 3.072411 2.817621 2.963047 3.852778 3.617959 4.395264 2.561996 1.547318 2.559072 3.900124 4.109069 0.000000 3.034211 2.801911 2.800665 3.776026 3.138097 1.397703 1.419903 1.413863 3.853995 3.022244 5.001284 5.107306 2.580838 1.554699 2.632354 5.215071 5.970623 2.523506 0.000000 2.882072 4.959438 5.537713 5.146400 6.069270 3.725514 4.345385 5.467644 4.245928 1.483903 5.755493 5.057565 3.757873 3.624268 2.548072 6.852153 6.339834 4.953386 4.094548 0.000000 4.383798 5.775073 4.640211 5.145020 6.010373 3.700072 3.062328 5.017826 5.484498 1.486770 6.940701 6.699869 4.723175 3.722678 2.534785 7.814573 7.422215 4.724884 3.670445 2.457953 0.000000 4.402550 6.458668 6.534144 6.320265 7.402860 4.827664 5.140640 6.641746 5.740475 2.385031 7.229154 6.537217 5.277619 4.947185 3.650724 8.367099 7.680378 6.184037 5.237661 1.546376 2.435348 0.000000 4.914683 6.659930 6.155315 6.479990 7.353758 4.462410 4.372788 6.192130 6.352631 2.389540 7.867577 7.358825 5.626410 4.933767 3.742012 8.834754 8.391004 6.111221 4.833424 2.417704 1.548594 1.550998 0.000000 2.901917 2.777672 6.289414 4.982784 4.743130 5.146684 6.523680 5.519135 2.223081 5.649403 2.249626 1.097006 2.745817 4.289827 5.070646 2.779437 3.558468 4.900884 5.206101 5.420732 7.112335 6.922537 7.691876 0.000000 3.384818 4.050832 6.492315 4.734622 5.322272 5.935785 6.971121 6.475873 2.197087 5.430909 2.285408 1.095248 3.311431 4.603339 4.824282 3.556591 2.841529 5.127151 5.860520 5.033354 6.907194 6.401999 7.416807 1.853223 0.000000 2.903631 4.063046 3.626140 2.562612 4.040711 4.032198 3.900394 4.640808 2.578543 2.110731 3.868539 3.847449 2.603463 2.181049 1.107497 5.012652 4.116152 2.841896 3.500204 2.689440 3.348925 3.859919 4.337407 4.593838 4.007014 0.000000 3.956605 4.671717 2.534156 2.644116 3.928478 3.851628 2.738864 4.105805 3.914219 2.074595 5.094435 5.355876 3.492240 2.209118 1.105990 5.921091 5.332561 2.519976 2.987228 3.386287 2.581780 4.180591 4.007045 5.994790 5.697106 1.798660 0.000000 5.326422 3.992259 6.212268 4.793677 4.121294 6.845852 7.526230 6.095403 3.536430 7.493734 2.143558 3.090600 4.303423 5.317540 6.411703 1.105975 2.812522 4.952215 6.313594 7.756510 8.850391 9.268375 9.827477 3.174848 3.850273 5.931971 6.938759 0.000000 4.939151 3.353961 4.579146 3.460711 2.444756 5.903867 6.164656 4.762496 3.158413 6.607850 2.180686 3.514577 3.613718 4.163085 5.391760 1.102317 2.834315 3.453851 5.093009 7.190306 7.819184 8.664133 8.983615 3.782244 4.426519 5.111591 5.722718 1.786147 0.000000 4.068381 2.327936 5.326828 4.396559 3.211247 5.247744 6.155103 4.539784 2.864914 6.412268 2.195751 2.768749 3.059127 4.128136 5.469464 1.100237 3.530089 4.064555 4.843068 6.742886 7.723569 8.283282 8.680957 2.520703 3.822371 5.245626 6.087772 1.793398 1.785470 0.000000 5.667647 5.260563 6.348804 4.271701 4.897884 7.610640 7.947440 7.200350 3.452247 7.159568 2.162778 3.109720 4.761629 5.563880 6.019584 2.840794 1.105746 5.127870 6.969902 7.304953 8.503035 8.645654 9.426807 3.904103 3.203127 5.186879 6.437457 2.630719 3.198237 3.848080 0.000000 4.727037 4.954196 5.561117 3.352927 4.658199 6.737117 6.945850 6.678132 2.633616 5.701230 2.179379 2.753798 3.986836 4.595861 4.628590 3.521241 1.102503 4.378816 6.123306 5.801436 7.007924 7.036413 7.870058 3.823168 2.598390 3.661112 5.054772 3.817875 3.836890 4.360703 1.795713 0.000000 5.285745 4.782787 4.745721 2.659865 3.590599 6.761235 6.656374 6.103563 3.036791 6.201868 2.173746 3.510495 4.128715 4.452472 4.892621 2.830993 1.103311 3.680759 5.871775 6.675830 7.400593 7.969457 8.520301 4.398173 3.853412 4.193230 5.077371 3.176833 2.646481 3.839367 1.790705 1.787045 0.000000 2.452445 4.599662 5.946413 5.651406 6.207802 3.307421 4.483835 5.299380 4.310199 2.152827 5.814839 4.940798 3.640338 3.787045 3.158198 6.785175 6.625982 5.266274 4.020817 1.107778 3.100789 2.200179 2.900097 5.079597 4.995387 3.370712 4.109529 7.673526 7.220820 6.511404 7.537807 6.198468 7.054292 0.000000 2.836372 4.947318 5.702581 4.860016 6.007462 4.371346 4.998540 5.890823 3.728072 2.139872 5.147958 4.393365 3.613554 3.748707 2.666197 6.397961 5.589087 4.934387 4.580585 1.107815 3.306141 2.225762 3.381673 4.893208 4.193477 2.333383 3.554540 7.215338 6.810187 6.416161 6.500614 4.941979 6.020727 1.784206 0.000000 5.132204 6.424525 4.584572 5.043317 6.212439 4.601159 3.535878 5.583606 5.851714 2.149714 7.218713 7.133994 5.273513 4.142613 2.764379 8.147971 7.485381 4.842291 4.297508 3.145607 1.114098 2.949800 2.207651 7.680532 7.286937 3.447185 2.416117 9.166672 8.059231 8.192394 8.573874 7.010987 7.353531 3.991140 3.757466 0.000000 4.666812 5.720982 4.398650 5.366180 5.870865 3.307301 2.364115 4.473064 5.857487 2.160556 7.277572 7.129316 4.897815 3.744511 2.971581 7.963023 7.874676 4.687485 3.259640 3.277169 1.104461 3.374526 2.209276 7.443533 7.482285 3.974439 2.896675 9.039759 7.884202 7.777769 8.964689 7.595985 7.777545 3.662922 4.191151 1.790324 0.000000 4.839536 7.004084 7.535972 7.272494 8.259956 5.382008 5.999452 7.373285 6.370036 3.340896 7.845795 6.976043 5.913858 5.785187 4.620410 8.989457 8.363568 7.110002 6.002254 2.217883 3.414363 1.103551 2.225505 7.258107 6.761862 4.764919 5.239531 9.845250 9.386110 8.840326 9.270918 7.700169 8.757707 2.441889 2.775756 3.998432 4.234128 0.000000 5.027631 7.052569 6.720248 6.316938 7.698602 5.653894 5.685917 7.269007 5.990149 2.844616 7.401324 6.799893 5.742306 5.354010 3.858301 8.644797 7.633756 6.408534 5.856551 2.191587 2.833834 1.106376 2.192870 7.330941 6.551407 3.876514 4.222984 9.509330 8.904746 8.696908 8.585267 6.879477 7.883520 3.083898 2.442200 2.932524 3.898148 1.791488 0.000000 5.998358 7.714449 6.810311 7.214680 8.211475 5.460138 5.097524 7.077073 7.328146 3.330496 8.821512 8.361009 6.654813 5.862298 4.576037 9.818063 9.240681 6.917891 5.747358 3.401886 2.213606 2.229040 1.103226 8.744213 8.371474 5.145635 4.643868 10.812108 9.918894 9.709940 10.283389 8.667418 9.316297 3.956316 4.254754 2.430421 2.764242 2.736766 2.478291 0.000000 4.919314 6.599699 6.532964 7.025075 7.593908 4.142120 4.392982 6.063600 6.659005 2.879496 8.191900 7.595510 5.764253 5.168242 4.268172 9.045350 8.887273 6.466310 4.787680 2.812233 2.187784 2.190084 1.105384 7.775598 7.729657 4.954539 4.645391 10.048000 9.234481 8.757783 9.908168 8.450192 9.061007 2.870207 3.887914 3.078985 2.403327 2.469595 3.090964 1.788134 0.000000 0.3748038 0.2132809 0.1834347 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= 261 261 261 263 263 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 13486 LenP2D= 42479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.01D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 259 260 260 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1412.18877513985 -1412.23775005404 -0.048974914193 -1412.65971565859 -0.421965604548 -1412.68134653047 -0.021630871875 -1412.68606432699 -0.004717796528 -1412.68640968195 -0.000345354959 -1412.68643276949 -0.000023087537 -1412.68669695259 -0.000264183105 -1412.68669894959 -0.000001996998 -1412.68669886740 0.000000082196 -1412.68669930920 -0.000000441803 -1412.68669931824 -0.000000009037 -1412.68669931860 -0.000000000360 -1412.68669931876 -0.000000000166 -1412.68669931877 -0.000000000003 -1412.68669932 15 1.409476104669e+03 -8.476288787194e+03 3.082021017289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. 7.78099060e-02 -1.46594200e+00 -5.34275135e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 9 9 9 9 9 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038506548 0.003948329 0.056190968 -0.014675925 0.043374915 0.060078291 -0.013038616 0.037388616 -0.025403947 0.015142811 -0.029833479 -0.034840801 0.038455034 0.020468611 0.020871291 -0.030649341 -0.010265261 0.028174478 -0.017935826 0.040296860 -0.021608331 0.034466320 0.018469361 0.032169436 -0.046126879 0.028444935 -0.017226527 0.019177607 0.000932922 0.004972522 0.028812941 -0.016356095 0.000728214 0.007371557 -0.031206428 0.012079029 -0.002601351 -0.003217510 -0.053198580 -0.007982215 -0.005489168 -0.007291134 -0.003468346 0.010053464 -0.003731055 0.079295238 -0.015833035 0.007642440 0.003830775 -0.003479018 -0.017613590 -0.029676253 -0.016236307 0.021704541 0.001504146 -0.027574513 -0.017976461 -0.078256118 -0.019851946 0.023863091 -0.011552401 0.005162990 -0.002856703 -0.032578969 -0.021182620 -0.019661299 -0.023604526 -0.000940423 -0.005532115 0.000697597 0.001528323 0.008056457 -0.003253569 -0.007096722 -0.002992875 0.010583445 -0.008060376 -0.005122386 0.000194565 0.005759470 -0.000986405 0.008806129 -0.007337355 -0.008532512 -0.001967146 0.003902320 0.002162498 -0.000335467 0.004671592 -0.002052662 0.004952425 -0.002072350 0.002800977 -0.004718707 -0.002091903 -0.002388533 0.002910764 0.004181029 -0.004065602 0.016691749 0.002868952 -0.009119122 0.011970928 -0.000668440 -0.003251439 0.004873171 -0.005637563 -0.012559053 0.000380141 0.007218812 -0.003139592 0.003684504 0.001256254 0.003469955 -0.000381743 -0.006763437 0.001925624 -0.004969729 -0.001946637 -0.005413121 -0.004535267 0.003212833 -0.000325966 0.079295238 0.020983792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1412.85905694023 -1412.85906571002 -0.000008769790 -1412.85906560744 0.000000102583 -1412.85906578025 -0.000000172812 -1412.85906578376 -0.000000003506 -1412.85906578522 -0.000000001465 -1412.85906578524 -0.000000000013 -1412.85906578524 -0.000000000004 -1412.85906579 8 1.406579997285e+03 -8.258004698959e+03 2.975377051836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.320810 -24.319780 -24.318480 -24.308278 -24.306199 -24.304082 -24.283510 -24.267857 -14.039019 -13.996696 -10.174091 -10.164585 -10.111485 -9.998307 -9.980927 -9.959207 -9.952108 -9.921762 -9.919591 -9.902738 -9.899955 -9.898059 -9.897204 -1.209468 -1.195935 -1.132898 -1.129807 -1.129121 -1.118363 -1.113834 -1.071587 -0.919172 -0.857577 -0.804529 -0.736088 -0.717358 -0.675670 -0.659959 -0.657615 -0.641283 -0.630703 -0.600944 -0.572698 -0.551336 -0.546809 -0.537246 -0.530430 -0.523593 -0.518666 -0.513839 -0.506314 -0.492524 -0.480398 -0.461781 -0.452694 -0.442583 -0.438026 -0.418735 -0.412099 -0.408997 -0.403522 -0.397339 -0.394942 -0.391517 -0.390265 -0.381952 -0.377400 -0.373638 -0.369855 -0.367424 -0.363053 -0.357407 -0.357101 -0.354321 -0.352943 -0.346732 -0.345266 -0.342939 -0.341250 -0.340047 -0.332164 -0.326274 -0.320100 -0.318992 -0.311602 -0.302866 -0.300479 -0.295698 -0.284587 -0.234918 -0.167767 -0.021933 -0.012181 -0.002221 0.009437 0.021334 0.032937 0.038421 0.055386 0.063460 0.072860 0.082317 0.087308 0.089721 0.095772 0.101736 0.105247 0.109402 0.115679 0.120381 0.124933 0.132690 0.136690 0.146756 0.148801 0.155269 0.162816 0.164109 0.170822 0.176414 0.181035 0.182894 0.186053 0.193755 0.202347 0.204702 0.210312 0.214860 0.217504 0.226186 0.233125 0.235559 0.245695 0.249272 0.255215 0.268703 0.270623 0.276342 0.285566 0.291336 0.299411 0.309271 0.311763 0.321502 0.333023 0.338862 0.342183 0.352518 0.356452 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13101 0.86124 1.02695 0.92407 1.26057 1.33755 1.31168 0.41099 0.45307 0.44351 1.13104 0.86124 1.02727 0.92034 1.33687 1.32617 1.23698 0.47071 0.46065 0.42184 1.13103 0.86120 1.03278 0.90911 1.37021 1.21690 1.32188 0.46746 0.38468 0.44317 1.13102 0.86122 1.02945 0.92024 1.38434 1.27730 1.24860 0.47759 0.41651 0.40666 1.13103 0.86120 1.03155 0.91488 1.16872 1.36895 1.37094 0.35423 0.47162 0.46811 1.13103 0.86119 1.03350 0.91059 1.32604 1.39380 1.19007 0.44291 0.47120 0.36461 1.13102 0.86122 1.02991 0.91741 1.26087 1.33549 1.31402 0.41347 0.45058 0.44215 1.13104 0.86120 1.03271 0.91101 1.28652 1.24266 1.37830 0.42464 0.39693 0.47637 1.15948 0.83056 0.83956 0.82399 0.95503 0.95656 1.09148 0.11535 0.12308 0.30754 1.15911 0.83128 0.80674 0.67607 0.90991 1.01098 1.16734 0.05204 0.18039 0.31495 1.17449 0.81396 0.75888 0.44049 0.73536 0.87864 0.90524 -0.03597 0.03456 -0.06487 1.17432 0.81414 0.74905 0.63561 0.83627 0.87811 0.92207 0.11573 0.17492 0.18626 1.17480 0.81368 0.78592 0.45033 0.77465 0.81144 0.75310 0.05030 0.06269 0.08733 1.17434 0.81378 0.72567 0.58678 0.87726 0.85510 0.85998 0.04418 0.04234 0.03817 1.17433 0.81416 0.72732 0.69036 0.82347 0.93698 0.86413 0.03934 0.22041 0.14088 1.17420 0.81430 0.72419 0.71891 0.88920 0.90511 0.93613 0.16832 0.15696 0.23084 1.17422 0.81429 0.72761 0.70941 0.92848 0.92323 0.87160 0.20906 0.22187 0.13769 1.17488 0.81372 0.81318 0.32310 0.77360 0.71910 0.78601 0.08426 0.07721 0.09014 1.17487 0.81375 0.81168 0.30765 0.73550 0.79997 0.74305 0.07737 0.08880 0.07368 1.17436 0.81426 0.73605 0.62064 0.89295 0.80204 0.92741 0.08285 0.10094 0.19063 1.17436 0.81426 0.73445 0.62211 0.78623 0.92006 0.91549 0.04756 0.16342 0.17039 1.17430 0.81424 0.72491 0.62840 0.85909 0.87937 0.91907 0.08999 0.12565 0.23017 1.17430 0.81425 0.72456 0.63460 0.89398 0.84612 0.91871 0.16458 0.07045 0.21654 0.51006 0.22775 0.51369 0.24595 0.50809 0.22641 0.51259 0.24118 0.50744 0.27691 0.50802 0.24933 0.50732 0.24074 0.50707 0.28065 0.50942 0.25925 0.50815 0.25443 0.51600 0.25298 0.51624 0.27602 0.51540 0.28928 0.51652 0.24027 0.51401 0.26058 0.51443 0.27420 0.51420 0.25927 0.51400 0.26055 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 F F F F F F F F N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.160638 -0.193106 -0.138417 -0.152952 -0.141223 -0.124941 -0.156145 -0.141383 -0.202644 -0.108798 0.359222 -0.486478 0.235753 -0.017592 -0.431372 -0.718149 -0.717475 0.344783 0.373675 -0.342131 -0.348337 -0.445175 -0.458089 0.262195 0.240362 0.265499 0.246223 0.215658 0.242644 0.251935 0.212284 0.231335 0.237422 0.231020 0.207748 0.195319 0.243209 0.225413 0.211366 0.226525 0.225454 0.00000 2.27293239e-01 -1.92197971e+00 -6.92297687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5777 -4.8852 -1.7596 5.2245 -115.6246 -133.7608 -137.7265 -5.2064 3.7564 -1.3048 13.4127 -4.7235 -8.6892 -5.2064 3.7564 -1.3048 24.8986 25.0171 12.5226 16.9639 -11.5853 3.2524 2.6409 12.4239 9.0200 -2.4862 -4689.7713 -2002.4318 -1090.9981 43.6566 -52.6458 58.4446 29.3390 -54.5931 25.0706 -1131.8194 -991.6567 -518.5119 -0.0344 -23.7285 21.8831 0 -1412.8590658 4.369E-9 2.408E-5 9.9720039,-3.5117959,-6.460208,-3.8708398,2.7927851,-0.9701089 C01 [X(C13H18F8N2)] 0.2272932 -1.9219797 -0.6922977 @ 0.000016545 0.000007949 -0.000015114 -0.000000740 -0.000013787 -0.000002346 -0.000009001 0.000003538 -0.000009146 0.000011780 -0.000046895 -0.000032680 -0.000015252 -0.000008199 -0.000015014 0.000008335 0.000012695 -0.000027416 0.000014709 -0.000017488 0.000000875 0.000010703 0.000024005 -0.000007881 -0.000052630 -0.000051202 -0.000048201 -0.000017060 -0.000027674 0.000011608 0.000024993 0.000042400 0.000012302 0.000030102 -0.000003017 0.000037999 -0.000051489 0.000055258 0.000035439 -0.000020765 -0.000090385 -0.000024700 0.000045392 0.000055844 0.000036027 0.000006361 -0.000008279 0.000002849 -0.000016929 -0.000013069 0.000006976 0.000046719 0.000040748 0.000029601 -0.000034084 0.000018453 0.000026042 0.000031094 0.000071555 -0.000018330 -0.000043209 0.000008503 -0.000009956 -0.000037516 -0.000054590 -0.000020838 0.000041898 0.000015074 -0.000025971 -0.000009025 -0.000003979 0.000005454 -0.000007880 -0.000003384 -0.000002068 0.000006408 -0.000013955 -0.000003129 0.000000565 -0.000007730 -0.000002591 -0.000003179 -0.000011898 0.000017237 0.000009884 -0.000008254 0.000001626 -0.000003332 0.000005861 -0.000004829 -0.000000674 -0.000013347 0.000007078 -0.000003679 -0.000006568 0.000007534 0.000004022 -0.000007006 0.000005923 -0.000004674 -0.000003036 0.000009529 0.000000968 -0.000000720 0.000006040 0.000023075 0.000000007 -0.000011089 -0.000001345 0.000001078 -0.000009813 -0.000014481 0.000016797 0.000002609 0.000011102 0.000011234 0.000017473 0.000002634 0.000022844 0.000001106 -0.000000342 0.000000619 0.000009792 336.1397255999998 AuxInfo=1/0/N:16,17,22,23,20,21,12,15,11,14,18,19,13,3,4,5,6,7,8,1,2,10,9/E:(1,2)(3,4)(5,6)(11,12)(14,15,16,17,18,19)(20,21)/rA:41FFFFFFFFNNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s9s11;s1s2s9;s13;s10s14;s11;s11;s3s4s5s14;s6s7s8s14;s10;s10;s20;s21s22;s12;s12;s15;s15;s16;s16;s16;s17;s17;s17;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000146746 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H18F8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.1397255999998 0 1 AuxInfo=1/0/N:16,17,22,23,20,21,12,15,11,14,18,19,13,3,4,5,6,7,8,1,2,10,9/E:(1,2)(3,4)(5,6)(11,12)(14,15,16,17,18,19)(20,21)/rA:41FFFFFFFFNNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s9s11;s1s2s9;s13;s10s14;s11;s11;s3s4s5s14;s6s7s8s14;s10;s10;s20;s21s22;s12;s12;s15;s15;s16;s16;s16;s17;s17;s17;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30290.inp" -scrdir="/scratch/" chk=000146746-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146746 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 19 19 19 19 19 19 19 19 14 14 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 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 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 1 1 1 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000475 0.000095 0.064283 0.019788 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.912295e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2463.1885700589 266 624 266 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.1397255999998 AuxInfo=1/0/N:16,17,22,23,20,21,12,15,11,14,18,19,13,3,4,5,6,7,8,1,2,10,9/E:(1,2)(3,4)(5,6)(11,12)(14,15,16,17,18,19)(20,21)/rA:41FFFFFFFFNNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s9s11;s1s2s9;s13;s10s14;s11;s11;s3s4s5s14;s6s7s8s14;s10;s10;s20;s21s22;s12;s12;s15;s15;s16;s16;s16;s17;s17;s17;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276329 0.000000 4.888971 4.322909 0.000000 4.301399 4.024083 2.252132 0.000000 4.325105 2.909275 2.259376 2.257709 0.000000 2.661556 2.942263 4.184466 4.907522 4.301587 0.000000 4.163328 4.211461 2.689587 4.213157 3.933902 2.254239 0.000000 3.929233 2.789805 2.977813 4.224916 2.793527 2.259541 2.251992 0.000000 2.283933 2.445705 4.342441 2.855428 3.249713 4.254542 4.953562 4.426023 0.000000 3.002076 4.556664 4.198317 4.204171 5.083756 3.052502 3.015011 4.430946 4.056171 0.000000 3.679338 3.113515 5.001035 3.267610 3.398346 5.527476 6.129577 5.239903 1.536427 5.546076 0.000000 2.899950 3.052553 5.797080 4.212089 4.412796 5.252469 6.312106 5.562264 1.500207 5.222028 1.526171 0.000000 1.443536 1.491719 3.812465 3.104515 2.926240 2.873873 3.813708 3.210762 1.405060 3.370086 2.687819 2.528901 0.000000 2.439335 2.482532 2.451976 2.455420 2.497704 2.467571 2.454111 2.482254 2.513214 2.645270 3.712984 3.925790 1.565552 0.000000 2.890363 3.918726 3.063534 2.781499 3.859385 3.224983 2.835480 3.885754 3.125542 1.422803 4.484123 4.496054 2.625096 1.654592 0.000000 4.429417 3.015798 5.186106 3.887039 3.110637 5.797676 6.420270 5.034820 2.674689 6.489160 1.525389 2.622086 3.289228 4.230484 5.397176 0.000000 4.814842 4.525648 5.341200 3.228796 4.058435 6.658463 6.894128 6.296825 2.547215 6.101719 1.523930 2.624392 3.845933 4.521405 4.927905 2.572410 0.000000 3.803854 3.176907 1.411939 1.417572 1.412483 3.773918 3.072411 2.817621 2.963047 3.852778 3.617959 4.395263 2.561996 1.547318 2.559072 3.900123 4.109068 0.000000 3.034212 2.801912 2.800664 3.776026 3.138096 1.397703 1.419903 1.413863 3.853995 3.022244 5.001284 5.107306 2.580838 1.554700 2.632354 5.215071 5.970623 2.523506 0.000000 2.882072 4.959438 5.537713 5.146401 6.069270 3.725514 4.345384 5.467644 4.245928 1.483902 5.755493 5.057565 3.757873 3.624268 2.548071 6.852154 6.339834 4.953386 4.094548 0.000000 4.383798 5.775074 4.640210 5.145019 6.010373 3.700072 3.062327 5.017826 5.484497 1.486771 6.940701 6.699868 4.723175 3.722678 2.534784 7.814573 7.422214 4.724884 3.670445 2.457953 0.000000 4.402549 6.458668 6.534143 6.320265 7.402860 4.827664 5.140639 6.641745 5.740474 2.385031 7.229153 6.537217 5.277619 4.947185 3.650723 8.367099 7.680377 6.184037 5.237661 1.546376 2.435348 0.000000 4.914683 6.659930 6.155315 6.479990 7.353758 4.462410 4.372788 6.192130 6.352630 2.389539 7.867576 7.358824 5.626410 4.933767 3.742011 8.834754 8.391004 6.111221 4.833424 2.417703 1.548595 1.550998 0.000000 2.901917 2.777671 6.289414 4.982784 4.743130 5.146684 6.523680 5.519135 2.223081 5.649403 2.249626 1.097007 2.745817 4.289827 5.070646 2.779438 3.558468 4.900883 5.206101 5.420732 7.112335 6.922537 7.691876 0.000000 3.384818 4.050832 6.492316 4.734622 5.322272 5.935785 6.971122 6.475873 2.197087 5.430910 2.285408 1.095247 3.311431 4.603339 4.824283 3.556591 2.841528 5.127151 5.860520 5.033355 6.907194 6.402000 7.416807 1.853223 0.000000 2.903631 4.063046 3.626140 2.562612 4.040711 4.032198 3.900394 4.640808 2.578542 2.110731 3.868538 3.847448 2.603463 2.181048 1.107498 5.012652 4.116151 2.841896 3.500204 2.689441 3.348925 3.859919 4.337407 4.593838 4.007015 0.000000 3.956605 4.671718 2.534156 2.644116 3.928479 3.851628 2.738863 4.105805 3.914219 2.074595 5.094435 5.355876 3.492241 2.209118 1.105990 5.921091 5.332561 2.519976 2.987227 3.386287 2.581779 4.180591 4.007045 5.994791 5.697107 1.798661 0.000000 5.326422 3.992259 6.212268 4.793677 4.121294 6.845852 7.526230 6.095404 3.536431 7.493734 2.143558 3.090601 4.303423 5.317540 6.411704 1.105975 2.812522 4.952215 6.313594 7.756511 8.850391 9.268375 9.827477 3.174848 3.850273 5.931971 6.938760 0.000000 4.939151 3.353960 4.579146 3.460711 2.444755 5.903867 6.164655 4.762496 3.158413 6.607850 2.180686 3.514577 3.613717 4.163085 5.391760 1.102317 2.834316 3.453850 5.093008 7.190306 7.819183 8.664132 8.983615 3.782243 4.426519 5.111590 5.722717 1.786147 0.000000 4.068381 2.327936 5.326828 4.396559 3.211247 5.247744 6.155103 4.539784 2.864915 6.412268 2.195751 2.768749 3.059127 4.128136 5.469464 1.100237 3.530089 4.064554 4.843068 6.742886 7.723569 8.283282 8.680957 2.520703 3.822370 5.245626 6.087772 1.793398 1.785470 0.000000 5.667647 5.260562 6.348804 4.271701 4.897884 7.610639 7.947440 7.200350 3.452247 7.159568 2.162778 3.109719 4.761628 5.563879 6.019584 2.840794 1.105746 5.127870 6.969902 7.304953 8.503034 8.645653 9.426807 3.904103 3.203126 5.186878 6.437457 2.630719 3.198237 3.848079 0.000000 4.727036 4.954196 5.561117 3.352927 4.658199 6.737117 6.945850 6.678132 2.633616 5.701229 2.179379 2.753797 3.986836 4.595861 4.628590 3.521241 1.102503 4.378816 6.123306 5.801436 7.007923 7.036412 7.870058 3.823168 2.598390 3.661111 5.054772 3.817875 3.836890 4.360703 1.795713 0.000000 5.285744 4.782786 4.745722 2.659865 3.590599 6.761235 6.656374 6.103563 3.036791 6.201868 2.173746 3.510495 4.128715 4.452472 4.892622 2.830993 1.103311 3.680759 5.871774 6.675830 7.400593 7.969457 8.520300 4.398173 3.853412 4.193230 5.077371 3.176832 2.646481 3.839366 1.790705 1.787045 0.000000 2.452444 4.599662 5.946412 5.651405 6.207801 3.307421 4.483835 5.299380 4.310198 2.152827 5.814838 4.940797 3.640338 3.787045 3.158198 6.785176 6.625981 5.266273 4.020817 1.107777 3.100790 2.200178 2.900097 5.079597 4.995387 3.370713 4.109529 7.673526 7.220819 6.511403 7.537806 6.198468 7.054292 0.000000 2.836372 4.947318 5.702581 4.860016 6.007462 4.371346 4.998540 5.890823 3.728072 2.139871 5.147958 4.393365 3.613554 3.748706 2.666196 6.397961 5.589086 4.934387 4.580585 1.107815 3.306141 2.225762 3.381673 4.893208 4.193478 2.333383 3.554539 7.215338 6.810186 6.416161 6.500613 4.941979 6.020727 1.784206 0.000000 5.132204 6.424526 4.584572 5.043318 6.212440 4.601159 3.535879 5.583607 5.851715 2.149715 7.218714 7.133994 5.273514 4.142614 2.764379 8.147971 7.485381 4.842292 4.297509 3.145608 1.114098 2.949800 2.207652 7.680533 7.286938 3.447186 2.416118 9.166673 8.059232 8.192395 8.573874 7.010988 7.353531 3.991140 3.757466 0.000000 4.666812 5.720982 4.398650 5.366180 5.870866 3.307301 2.364115 4.473064 5.857487 2.160556 7.277573 7.129316 4.897816 3.744512 2.971581 7.963023 7.874676 4.687486 3.259640 3.277168 1.104461 3.374526 2.209276 7.443533 7.482285 3.974439 2.896675 9.039760 7.884202 7.777770 8.964689 7.595985 7.777546 3.662922 4.191151 1.790325 0.000000 4.839536 7.004084 7.535972 7.272494 8.259956 5.382008 5.999452 7.373285 6.370035 3.340896 7.845795 6.976043 5.913858 5.785188 4.620409 8.989457 8.363567 7.110002 6.002255 2.217883 3.414363 1.103551 2.225505 7.258107 6.761862 4.764920 5.239531 9.845251 9.386110 8.840326 9.270918 7.700169 8.757707 2.441889 2.775756 3.998433 4.234128 0.000000 5.027631 7.052569 6.720248 6.316938 7.698603 5.653893 5.685917 7.269007 5.990149 2.844616 7.401324 6.799893 5.742307 5.354010 3.858301 8.644797 7.633756 6.408535 5.856552 2.191587 2.833835 1.106376 2.192870 7.330941 6.551408 3.876515 4.222984 9.509330 8.904746 8.696909 8.585267 6.879477 7.883521 3.083899 2.442200 2.932524 3.898148 1.791488 0.000000 5.998359 7.714449 6.810311 7.214681 8.211475 5.460138 5.097524 7.077073 7.328146 3.330496 8.821513 8.361009 6.654813 5.862299 4.576036 9.818064 9.240681 6.917891 5.747359 3.401886 2.213607 2.229040 1.103227 8.744213 8.371475 5.145636 4.643868 10.812108 9.918894 9.709940 10.283389 8.667418 9.316297 3.956316 4.254754 2.430421 2.764242 2.736767 2.478291 0.000000 4.919315 6.599700 6.532964 7.025075 7.593909 4.142119 4.392983 6.063601 6.659005 2.879496 8.191900 7.595510 5.764253 5.168243 4.268171 9.045350 8.887273 6.466311 4.787680 2.812233 2.187785 2.190084 1.105384 7.775598 7.729657 4.954539 4.645391 10.048001 9.234481 8.757783 9.908168 8.450192 9.061007 2.870207 3.887914 3.078986 2.403327 2.469596 3.090964 1.788135 0.000000 C13H18F8N2 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 0 336.1397255999998 AuxInfo=1/0/N:16,17,22,23,20,21,12,15,11,14,18,19,13,3,4,5,6,7,8,1,2,10,9/E:(1,2)(3,4)(5,6)(11,12)(14,15,16,17,18,19)(20,21)/rA:41FFFFFFFFNNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s9s11;s1s2s9;s13;s10s14;s11;s11;s3s4s5s14;s6s7s8s14;s10;s10;s20;s21s22;s12;s12;s15;s15;s16;s16;s16;s17;s17;s17;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3748038 0.2132809 0.1834347 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 13486 LenP2D= 42479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.01D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1412.37083722084 -1412.44022467962 -0.069387458786 -1412.61926838376 -0.179043704134 -1410.31684099875 2.302427385010 -1412.69949252316 -2.382651524410 -1412.83594945231 -0.136456929154 -1412.85716484323 -0.021215390917 -1412.85829877461 -0.001133931380 -1412.85865087521 -0.000352100601 -1412.85866246329 -0.000011588078 -1412.85866741984 -0.000004956556 -1412.85898714792 -0.000319728071 -1412.85898912761 -0.000001979693 -1412.85898885523 0.000000272374 -1412.85898950836 -0.000000653123 -1412.85898951680 -0.000000008441 -1412.85898951784 -0.000000001044 -1412.85898951793 -0.000000000085 -1412.85898951799 -0.000000000064 -1412.85898952 19 1.406580478133e+03 -8.258005338564e+03 2.975377300854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652504 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.83D+02 3.88D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 4.40D+01 7.38D-01. 123 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.54D-01 6.84D-02. 123 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.85D-04 1.22D-03. 82 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.59D-08 1.91D-05. 4 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.94D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.21D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 581 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.134 -1.417 149.806 -0.720 1.492 132.805 279.087 -6.131 249.747 -1.517 2.529 236.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6700.700S 2017-07-20T17:25:11.000+02:00 -24.32080 -24.31978 -24.31850 -24.30827 -24.30620 -24.30407 -24.28349 -24.26785 -14.03901 -13.99669 -10.17409 -10.16457 -10.11149 -9.99830 -9.98091 -9.95919 -9.95210 -9.92176 -9.91960 -9.90273 -9.89995 -9.89806 -9.89721 -1.20947 -1.19593 -1.13289 -1.12981 -1.12913 -1.11836 -1.11383 -1.07158 -0.91917 -0.85758 -0.80453 -0.73608 -0.71736 -0.67567 -0.65996 -0.65762 -0.64128 -0.63070 -0.60094 -0.57270 -0.55133 -0.54681 -0.53725 -0.53043 -0.52359 -0.51867 -0.51384 -0.50632 -0.49252 -0.48039 -0.46178 -0.45270 -0.44258 -0.43802 -0.41873 -0.41210 -0.40900 -0.40352 -0.39734 -0.39494 -0.39151 -0.39026 -0.38195 -0.37740 -0.37364 -0.36986 -0.36742 -0.36305 -0.35740 -0.35710 -0.35432 -0.35294 -0.34673 -0.34526 -0.34294 -0.34125 -0.34004 -0.33216 -0.32627 -0.32010 -0.31899 -0.31160 -0.30287 -0.30048 -0.29569 -0.28459 -0.23492 -0.16777 -0.02193 -0.01218 -0.00222 0.00944 0.02134 0.03294 0.03842 0.05540 0.06348 0.07287 0.08232 0.08731 0.08973 0.09578 0.10174 0.10526 0.10941 0.11568 0.12039 0.12494 0.13269 0.13671 0.14676 0.14881 0.15528 0.16283 0.16412 0.17082 0.17642 0.18105 0.18289 0.18606 0.19376 0.20235 0.20470 0.21032 0.21486 0.21751 0.22620 0.23314 0.23556 0.24571 0.24929 0.25522 0.26872 0.27064 0.27637 0.28556 0.29135 0.29941 0.30930 0.31178 0.32150 0.33307 0.33888 0.34222 0.35255 0.35648 0.36524 0.36876 0.37422 0.39082 0.39308 0.40052 0.40852 0.41323 0.41779 0.43703 0.44095 0.44983 0.46097 0.46727 0.47706 0.49747 0.50486 0.52286 0.52365 0.54211 0.55186 0.56751 0.58179 0.61577 0.66241 0.69746 0.73147 0.74962 0.76681 0.78164 0.79232 0.80544 0.82421 0.83568 0.84416 0.85119 0.87124 0.87946 0.88404 0.89998 0.90434 0.91655 0.92676 0.93443 0.93626 0.95122 0.97539 0.97956 0.98332 0.98943 1.00351 1.01406 1.02109 1.04660 1.05609 1.06124 1.07036 1.07466 1.07928 1.08506 1.10467 1.12374 1.13318 1.13748 1.14421 1.15635 1.16537 1.16696 1.18367 1.18758 1.20297 1.21155 1.21596 1.22102 1.23700 1.23893 1.26256 1.27681 1.28717 1.30125 1.33347 1.34874 1.39770 1.43464 1.52394 1.59265 1.85297 1.86787 1.93975 1.96600 2.02741 2.13489 2.16366 2.28617 22.22748 22.37902 22.42152 22.47308 22.48808 22.57610 22.58495 22.58869 22.61077 22.62910 22.63297 22.64706 22.66689 31.53046 31.54252 52.92585 52.93407 52.96724 52.97483 53.01846 53.03484 53.04762 53.10096 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 F F F F F F F F N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.160712 -0.193140 -0.138464 -0.152961 -0.141214 -0.125009 -0.156217 -0.141440 -0.202764 -0.108942 0.359369 -0.486309 0.235888 -0.016870 -0.431378 -0.718325 -0.717535 0.344565 0.373683 -0.342143 -0.348294 -0.445192 -0.458096 0.262156 0.240282 0.265426 0.246204 0.215682 0.242659 0.251963 0.212281 0.231331 0.237422 0.231049 0.207719 0.195334 0.243219 0.225420 0.211381 0.226506 0.225463 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 F F F F F F F F N N C C C C C C C C C C C C C -0.160712 -0.193140 -0.138464 -0.152961 -0.141214 -0.125009 -0.156217 -0.141440 -0.202764 -0.108942 0.359369 0.016129 0.235888 -0.016870 0.080252 -0.008021 -0.036501 0.344565 0.373683 0.096625 0.090259 -0.008390 -0.006127 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