Gaussian 09 GINC-KIMIK2019 CBGUSER 000227198 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:18,17,16,14,13,7,9,11,5,6,8,12,10,4,15,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;;s10;s2s9;s11;s10;s2s3s10;s13;s14;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16266.inp" -scrdir="/scratch/" chk=000227198.chk nprocshared=4 mem=7500MB #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 000227198 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 16 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 4 8 12 15 15 5 6 19 7 20 21 9 22 23 8 24 25 26 27 12 28 29 11 14 15 30 13 31 32 33 34 16 35 36 17 37 38 18 39 40 41 42 43 44 45 46 1.4375 1.4354 1.4309 1.3633 1.2254 1.5188 1.5163 1.0972 1.508 1.0936 1.0945 1.5259 1.0975 1.0974 1.514 1.0931 1.0963 1.0953 1.0936 1.5222 1.0955 1.0962 1.5395 1.538 1.521 1.0986 1.533 1.0972 1.0976 1.0952 1.0961 1.5291 1.0966 1.0956 1.5234 1.097 1.0967 1.5204 1.0962 1.0961 1.0947 1.0946 1.0942 1.0934 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 A87 A88 A89 4 12 1 1 1 5 5 6 4 4 4 7 7 20 4 4 4 9 9 22 5 5 5 8 8 24 1 1 1 7 7 26 6 6 6 12 12 28 11 11 11 14 14 15 10 10 10 13 13 31 2 2 2 9 9 33 11 11 11 16 16 35 10 10 10 17 17 37 2 2 3 13 13 13 18 18 39 14 14 14 41 41 42 16 16 16 44 44 45 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 15 5 6 19 6 19 19 7 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 12 28 29 28 29 29 14 15 30 15 30 30 13 31 32 31 32 32 9 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 3 10 10 18 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 108.4359 115.5714 106.1678 109.8492 106.9356 113.5164 110.0158 110.085 101.4948 113.2651 110.9389 112.8821 109.593 108.531 111.4982 109.4339 109.1551 110.747 110.3073 105.5147 101.9217 113.7571 109.8452 112.967 109.9698 108.2555 106.9529 107.6452 109.7185 111.1686 112.5989 108.6296 111.6724 109.9292 109.7724 108.8346 109.0135 107.5185 110.6375 111.2009 107.8138 111.0568 107.8352 108.1468 112.6528 109.2723 109.6832 109.029 109.1083 106.9294 108.8463 107.4184 111.7298 110.5171 111.3349 106.9162 111.2311 109.6818 109.9277 109.7283 108.9538 107.2293 112.796 110.1342 109.4407 108.73 108.5699 106.9904 125.8004 111.0637 123.1359 111.486 109.6233 110.102 109.1221 109.1701 107.2354 110.0276 110.9715 111.6036 108.0102 107.6767 108.4211 110.9624 111.2551 110.1407 108.5313 107.73 108.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 8 8 8 4 4 4 15 15 15 12 12 1 1 1 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 14 14 14 15 15 15 30 30 30 11 11 11 15 15 15 30 30 30 11 11 14 14 30 30 10 10 10 31 31 31 32 32 32 11 11 11 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 1 1 1 1 1 1 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 4 4 4 8 8 8 12 12 12 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 6 19 7 26 27 9 33 34 3 10 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 12 28 29 12 28 29 12 28 29 1 26 27 1 26 27 1 26 27 2 33 34 2 33 34 2 33 34 13 31 32 13 31 32 13 31 32 17 37 38 17 37 38 17 37 38 2 3 2 3 2 3 16 35 36 16 35 36 16 35 36 18 39 40 18 39 40 18 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -15.4617 -138.5779 101.9777 -9.2185 110.3274 -131.6313 90.0072 -150.3081 -33.351 -0.0086 179.9342 33.6476 154.9361 -82.7252 154.4251 -84.2864 38.0523 -81.7185 39.57 161.9087 177.1396 54.272 -60.7412 58.4582 -64.4094 -179.4225 -65.3605 171.7719 56.7587 -37.7478 -159.6625 78.8222 -159.3033 78.782 -42.7333 79.6061 -42.3086 -163.8239 178.2333 -60.8624 57.2099 -59.6534 61.251 179.3232 56.7809 177.6853 -64.2425 30.0051 -87.2444 150.5986 152.462 35.2125 -86.9444 -86.4745 156.276 34.119 60.645 -57.0951 -175.7611 -60.8946 -178.6347 62.6993 -177.8912 64.3687 -54.2973 175.4417 54.096 -62.8211 -60.6482 178.0061 61.089 57.7455 -63.6003 179.4827 -176.0093 62.3176 -55.0341 59.9979 -61.6752 -179.0268 -58.3261 -179.9992 62.6491 118.2349 -61.8205 -118.0936 61.851 0.042 179.9866 -179.1622 -57.59 60.0742 -57.6782 63.8941 -178.4417 58.7754 -179.6524 -61.9882 -178.3513 60.7114 -57.0289 60.1036 -60.8337 -178.574 -57.0168 -177.9541 64.3056 176.3683 56.8863 -64.1625 -61.1679 179.3501 58.3013 54.8982 -64.5837 174.3675 64.9864 -55.9585 -175.8133 -173.784 65.2711 -54.5836 -56.8766 -177.8215 62.3237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 276 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 12206 LenP2D= 38271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.86D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00130 0.00225 0.00250 0.00291 0.00347 0.00391 0.00462 0.00494 0.00538 0.00598 0.00751 0.01433 0.02931 0.03101 0.03260 0.03395 0.03483 0.03536 0.03577 0.03721 0.03938 0.04167 0.04418 0.04688 0.04729 0.04774 0.04810 0.04829 0.04874 0.04897 0.04998 0.05191 0.05264 0.05385 0.05511 0.05543 0.05559 0.05565 0.05590 0.05610 0.05804 0.06358 0.06749 0.06930 0.07299 0.07664 0.07965 0.08261 0.08346 0.08382 0.08466 0.08513 0.08632 0.09564 0.11032 0.11158 0.11688 0.12023 0.12213 0.12275 0.12349 0.12412 0.12600 0.13771 0.14266 0.15864 0.15971 0.16002 0.16010 0.16026 0.16155 0.16638 0.17388 0.18970 0.19480 0.21004 0.21360 0.21752 0.22021 0.22169 0.23027 0.23431 0.24362 0.26223 0.26638 0.27754 0.28496 0.28709 0.29273 0.29521 0.29685 0.29952 0.30274 0.30438 0.30716 0.31152 0.32513 0.33302 0.33670 0.33854 0.33944 0.33965 0.33970 0.33978 0.34019 0.34037 0.34073 0.34106 0.34113 0.34124 0.34129 0.34168 0.34183 0.34212 0.34249 0.34266 0.34287 0.34292 0.34347 0.34368 0.34401 0.34417 0.34459 0.34712 0.34777 0.35102 0.37830 0.38423 0.45642 0.55136 0.85032 RFO step: Lambda=-4.42801479D-09. 1 2 0.00047204 0.00000020 0.00000015 0.00000000 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 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 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 2.83025 2.79880 2.83049 2.64465 2.37111 2.93496 2.90555 2.09866 2.92927 2.08439 2.09237 2.91982 2.09074 2.09305 2.91221 2.08659 2.08856 2.09963 2.08475 2.90092 2.08983 2.09831 2.93908 2.94047 2.88282 2.09068 2.91970 2.09559 2.09438 2.08387 2.08760 2.92043 2.09736 2.09743 2.91622 2.09238 2.09349 2.91824 2.09637 2.09559 2.08844 2.09003 2.08922 2.09214 2.09107 2.08911 1.89530 2.03458 1.84898 1.90265 1.85426 2.00707 1.92820 1.91533 1.80967 1.96317 1.91550 1.96853 1.92061 1.88571 1.96333 1.90149 1.89447 1.92086 1.91727 1.86353 1.77595 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-0.00002 0.00002 -0.00026 -0.00027 -0.00027 -0.00027 -0.00027 -0.00028 -0.00027 -0.00028 -0.00028 -0.00051 -0.00048 -0.00051 -0.00049 -0.00046 -0.00049 -0.00049 -0.00046 -0.00049 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00042 -0.00039 -0.00041 -0.00044 -0.00041 -0.00042 -0.00041 -0.00039 -0.00040 2.83025 2.79877 2.83050 2.64463 2.37109 2.93496 2.90554 2.09866 2.92926 2.08438 2.09237 2.91983 2.09072 2.09304 2.91220 2.08658 2.08856 2.09965 2.08473 2.90091 2.08984 2.09831 2.93905 2.94047 2.88284 2.09068 2.91973 2.09558 2.09437 2.08387 2.08760 2.92045 2.09735 2.09742 2.91623 2.09238 2.09348 2.91825 2.09636 2.09558 2.08843 2.09003 2.08921 2.09213 2.09106 2.08911 1.89528 2.03453 1.84898 1.90267 1.85425 2.00704 1.92821 1.91533 1.80969 1.96320 1.91546 1.96855 1.92059 1.88570 1.96326 1.90152 1.89448 1.92085 1.91729 1.86354 1.77593 1.97032 1.92789 1.96811 1.92506 1.89480 1.83755 1.91834 1.87344 1.93567 1.99064 1.90551 1.98198 1.93516 1.91380 1.89565 1.87190 1.86039 1.93783 1.91790 1.90938 1.91003 1.90795 1.87980 1.99361 1.88250 1.89553 1.90533 1.91595 1.86651 1.94755 1.80368 1.89066 1.95217 1.93538 1.92966 1.96777 1.91264 1.91314 1.90843 1.90304 1.85540 1.98734 1.89306 1.88007 1.91799 1.91311 1.86821 2.14678 1.94630 2.19004 1.97267 1.90471 1.90528 1.90924 1.91347 1.85473 1.93411 1.94148 1.94397 1.88414 1.87669 1.88075 1.93742 1.93721 1.94595 1.87859 1.87986 1.88204 0.00913 -2.15994 2.06035 -0.41466 1.67101 -2.54171 1.45678 -2.72597 -0.67853 0.00060 3.13045 0.39431 2.52638 -1.65695 2.49680 -1.65432 0.44554 -1.60677 0.52530 2.62516 -3.07263 1.07578 -0.94730 1.13782 -0.99696 -3.02003 -1.04852 3.09989 1.07681 -0.62896 -2.74294 1.41512 -2.75746 1.41174 -0.71339 1.41873 -0.69525 -2.82039 -3.14124 -1.00123 1.04839 -1.01742 1.12259 -3.11097 1.02962 -3.11355 -1.06393 0.64643 -1.42770 2.69561 2.76195 0.68782 -1.47206 -1.39970 2.80937 0.64948 1.04538 -0.96556 -3.12840 -1.11628 -3.12722 0.99313 -3.12064 1.15161 -1.01123 3.03698 0.91553 -1.10146 -1.13067 3.03106 1.01407 0.92969 -1.19176 3.07443 -3.07115 1.07080 -0.94563 1.09189 -1.04935 -3.06578 -0.96301 -3.10425 1.16250 2.07374 -1.07995 -2.07732 1.05218 -0.00486 3.12464 -3.09982 -0.96993 1.06001 -0.99100 1.13889 -3.11435 1.04975 -3.10355 -1.07360 3.13140 1.00284 -1.01741 0.99913 -1.12943 3.13352 -1.02273 3.13189 1.11165 3.09759 1.00139 -1.09715 -1.05809 3.12890 1.03036 0.99046 -1.10573 3.07891 1.05243 -1.03614 -3.13477 -3.10475 1.08987 -1.00875 -1.07737 3.11725 1.01862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002642 0.000472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.180332e-08 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 4 8 12 15 15 5 6 19 7 20 21 9 22 23 8 24 25 26 27 12 28 29 11 14 15 30 13 31 32 33 34 16 35 36 17 37 38 18 39 40 41 42 43 44 45 46 1.4977 1.4811 1.4978 1.3995 1.2547 1.5531 1.5375 1.1106 1.5501 1.103 1.1072 1.5451 1.1064 1.1076 1.5411 1.1042 1.1052 1.1111 1.1032 1.5351 1.1059 1.1104 1.5553 1.556 1.5255 1.1063 1.545 1.1089 1.1083 1.1027 1.1047 1.5454 1.1099 1.1099 1.5432 1.1072 1.1078 1.5443 1.1093 1.1089 1.1052 1.106 1.1056 1.1071 1.1065 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 A87 A88 A89 4 12 1 1 1 5 5 6 4 4 4 7 7 20 4 4 4 9 9 22 5 5 5 8 8 24 1 1 1 7 7 26 6 6 6 12 12 28 11 11 11 14 14 15 10 10 10 13 13 31 2 2 2 9 9 33 11 11 11 16 16 35 10 10 10 17 17 37 2 2 3 13 13 13 18 18 39 14 14 14 41 41 42 16 16 16 44 44 45 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 15 5 6 19 6 19 19 7 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 12 28 29 28 29 29 14 15 30 15 30 30 13 31 32 31 32 32 9 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 3 10 10 18 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 108.5929 116.573 105.9385 109.0137 106.2411 114.9964 110.4775 109.7404 103.6866 112.4813 109.7498 112.7886 110.0429 108.0433 112.4904 108.9473 108.5449 110.0572 109.8514 106.7724 101.7544 112.8905 110.4613 112.7609 110.2999 108.5634 105.2857 109.9127 107.342 110.905 114.0529 109.1778 113.5587 110.8771 109.654 108.6139 107.2508 106.5915 111.0291 109.8883 109.399 109.4378 109.3166 107.704 114.2271 107.8573 108.6055 109.1698 109.7745 106.9432 111.5891 103.3436 108.3277 111.8484 110.8897 110.5598 112.7435 109.5879 109.6146 109.3452 109.0369 106.3062 113.8656 108.4644 107.7205 109.8935 109.6135 107.0396 123.0019 111.5144 125.4799 113.0282 109.131 109.164 109.3919 109.6326 106.2674 110.8175 111.2381 111.3819 107.9533 107.5259 107.7579 111.0064 110.9951 111.4937 107.6356 107.7075 107.8324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 8 8 8 4 4 4 15 15 15 12 12 1 1 1 6 6 6 19 19 19 1 1 1 5 5 5 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 14 14 14 15 15 15 30 30 30 11 11 11 15 15 15 30 30 30 11 11 14 14 30 30 10 10 10 31 31 31 32 32 32 11 11 11 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 13 13 13 39 39 39 40 40 1 1 1 1 1 1 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 4 4 4 8 8 8 12 12 12 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 6 19 7 26 27 9 33 34 3 10 7 20 21 7 20 21 7 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 12 28 29 12 28 29 12 28 29 1 26 27 1 26 27 1 26 27 2 33 34 2 33 34 2 33 34 13 31 32 13 31 32 13 31 32 17 37 38 17 37 38 17 37 38 2 3 2 3 2 3 16 35 36 16 35 36 16 35 36 18 39 40 18 39 40 18 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 0.5053 -123.7739 118.0306 -23.7415 95.7588 -145.6115 83.4615 -156.1943 -38.8854 0.0313 179.3568 22.6041 144.7595 -94.9264 143.0671 -94.7775 25.5366 -92.0493 30.1061 150.4202 -176.0549 61.6293 -54.282 65.1859 -57.1299 -173.0412 -60.082 177.6022 61.691 -36.0382 -157.1566 81.0825 -157.989 80.8925 -40.8683 81.2879 -39.8305 -161.5914 -179.9825 -57.368 60.0665 -58.2956 64.3188 -178.2467 58.9899 -178.3956 -60.9612 37.0285 -81.8105 154.4396 158.2371 39.3981 -84.3518 -80.209 160.952 37.2021 59.883 -55.3354 -179.2535 -63.9714 -179.1898 56.8921 -178.8113 65.9703 -57.9479 174.0145 52.462 -63.1016 -64.7726 173.675 58.1113 53.2774 -68.2751 176.1613 -175.9661 61.3497 -54.1826 62.5567 -60.1276 -175.6599 -55.1804 -177.8647 66.6031 118.8168 -61.8778 -119.02 60.2853 -0.2777 179.0277 -177.5915 -55.5575 60.75 -56.7649 65.269 -178.4235 60.1618 -177.8043 -61.4968 179.4449 57.4858 -58.2641 57.2742 -64.6849 179.5652 -58.5701 179.4708 63.7208 177.4795 57.3759 -62.8607 -60.6229 179.2735 59.0369 56.7498 -63.3539 176.4095 60.3236 -59.3441 -179.5856 -177.8639 62.4684 -57.7731 -61.7049 178.6273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:18,17,16,14,13,7,9,11,5,6,8,12,10,4,15,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;;s10;s2s9;s11;s10;s2s3s10;s13;s14;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.148742 0.000000 6.547615 2.305321 0.000000 1.437541 4.309638 5.447320 0.000000 2.364185 4.701510 5.252731 1.518850 0.000000 2.417864 2.907548 4.412659 1.516333 2.538519 0.000000 2.370640 6.086174 6.711265 2.343903 1.508013 3.701545 0.000000 1.435389 6.086025 7.177574 2.330656 2.347262 3.548463 1.514017 0.000000 3.775068 2.402395 3.330395 2.514699 3.012899 1.525950 4.445294 4.726857 0.000000 6.604243 2.379607 2.419230 5.944924 5.870447 4.791498 7.130185 7.191991 4.419520 0.000000 6.620456 3.464013 3.044855 6.043211 5.616998 5.202422 6.717907 6.901090 4.956939 1.539481 0.000000 4.939892 1.430852 2.713973 3.869198 4.434546 2.522133 5.869355 5.997122 1.522182 3.705811 4.670615 0.000000 5.356021 3.553312 3.604975 4.920247 4.378830 4.353839 5.324104 5.473234 4.428795 2.556917 1.532958 4.588110 0.000000 8.101884 3.459843 3.041379 7.401470 7.343956 6.175683 8.638437 8.727122 5.639768 1.538049 2.530747 4.665384 3.907970 0.000000 5.997350 1.363283 1.225381 5.083216 5.089031 3.880152 6.499154 6.713377 3.145333 1.521015 2.525291 2.364280 3.037719 2.521932 0.000000 5.984272 5.047711 4.785444 5.680695 4.812076 5.461078 5.443285 5.729129 5.601726 3.908938 2.527011 5.978054 1.529096 5.055481 4.444704 0.000000 8.526526 3.543500 3.587088 7.812065 8.016627 6.425893 9.369397 9.355320 5.845451 2.549895 3.901075 4.574606 5.101274 1.523394 3.024571 6.398788 0.000000 5.209397 5.694072 5.724760 5.129738 4.131891 5.298847 4.380616 4.650140 5.715446 5.077202 3.880741 6.420665 2.520476 6.381542 5.372062 1.520399 7.619737 0.000000 2.046807 4.930382 5.989617 1.097246 2.156782 2.155447 2.761435 2.904875 2.805685 6.774986 6.967806 4.192807 5.920654 8.171411 5.753952 6.682488 8.472678 6.121505 0.000000 3.310012 4.898196 5.051913 2.194294 1.093572 3.032598 2.180019 3.323605 2.975477 6.101151 5.865760 4.434271 4.788018 7.485461 5.143134 5.198244 8.152002 4.662447 2.426385 0.000000 2.816207 4.238852 4.695747 2.166300 1.094452 2.658013 2.139823 2.737301 3.092333 5.033682 4.625120 4.296527 3.321174 6.526166 4.450668 3.727633 7.330485 3.138210 3.055310 1.776089 0.000000 2.622991 2.584097 4.232250 2.147358 2.820172 1.097491 3.902455 3.581719 2.172446 4.083255 4.411440 2.778893 3.508533 5.534848 3.479394 4.668232 5.904191 4.588937 3.056822 3.498752 2.522946 0.000000 2.669014 3.253469 5.080206 2.143695 3.473308 1.097353 4.443320 4.027402 2.166794 5.336983 5.953665 2.749672 5.208324 6.625680 4.451169 6.391367 6.648857 6.240240 2.458116 3.974823 3.696194 1.747272 0.000000 3.303679 6.639799 7.028685 3.328109 2.190273 4.549574 1.093149 2.186053 5.192713 7.358679 6.721233 6.569412 5.280056 8.850068 6.868035 5.089040 9.730136 3.864964 3.821162 2.694064 2.428881 4.580815 5.378059 0.000000 2.845172 6.759848 7.339080 2.729194 2.144410 4.211640 1.096310 2.151254 4.839433 7.996894 7.660224 6.334678 6.320148 9.481986 7.225251 6.461576 10.142760 5.414879 2.702659 2.422214 3.036237 4.640074 4.836824 1.774176 0.000000 2.052574 6.060053 7.162729 2.979174 2.829915 3.883138 2.165527 1.095271 5.102100 6.845429 6.425136 6.227156 4.946442 8.377580 6.597279 5.078710 9.098229 3.936962 3.777041 3.879287 2.792722 3.593762 4.410005 2.415308 3.041096 0.000000 2.077361 7.081914 8.239296 3.144494 3.291710 4.424239 2.181878 1.093558 5.637515 8.254505 7.974430 6.921263 6.534494 9.787909 7.771892 6.723178 10.377374 5.551509 3.444075 4.154197 3.799194 4.540930 4.732735 2.738126 2.385054 1.777842 0.000000 4.072142 2.647520 2.855123 2.768296 2.666116 2.160613 4.173586 4.727653 1.095498 4.151145 4.407262 2.143327 3.840984 5.402479 2.911318 4.865003 5.863131 5.019621 3.192476 2.440451 2.556219 2.516508 3.072009 4.735974 4.642555 5.021782 5.713293 0.000000 4.080113 3.345941 4.042578 2.737298 3.322484 2.159125 4.651518 5.048746 1.096173 5.429810 5.983380 2.146123 5.460913 6.560394 4.063548 6.552320 6.661023 6.568509 2.579675 3.050058 3.707637 3.075451 2.527462 5.483040 4.797762 5.619060 5.837563 1.767671 0.000000 6.259422 2.364193 3.271291 5.797804 5.926467 4.582057 7.096794 6.926325 4.522704 1.098615 2.147505 3.794900 2.756283 2.146534 2.135725 4.167964 2.756585 5.174698 6.672649 6.329360 5.110524 3.747005 4.974090 7.390291 7.996114 6.518747 7.943053 4.461038 5.572662 0.000000 7.339071 4.331592 4.045053 6.912877 6.495062 6.085857 7.479729 7.553808 5.973724 2.165356 1.097170 5.630955 2.156504 2.714344 3.468402 2.738911 4.128737 4.162570 7.886238 6.826095 5.459498 5.199049 6.778467 7.407883 8.473430 6.952021 8.596346 5.470314 7.022606 2.492118 0.000000 7.182319 3.958120 2.830769 6.451856 5.848104 5.700643 6.986964 7.388698 5.213379 2.170909 1.097553 4.976925 2.157808 2.790962 2.776629 2.749058 4.225015 4.152603 7.302583 5.907932 4.890634 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6.114441 5.523640 3.793302 3.300421 5.001553 5.421708 6.550716 4.362396 6.135722 4.597263 5.917367 2.564932 2.545245 3.100684 5.369921 5.548406 0.000000 4.737776 3.169595 3.225161 4.077967 3.534125 3.548216 4.498054 4.679153 3.669213 2.861457 2.184117 4.002785 1.109911 4.317232 2.774949 2.176976 5.402917 2.805959 5.043503 4.026221 2.461836 2.754157 4.472782 4.482748 5.502717 4.136483 5.745771 3.141691 4.713649 3.142126 3.096140 2.529042 4.808996 4.573233 1.776362 0.000000 8.740235 3.966245 2.807998 7.784804 7.541640 6.676515 8.818147 9.053737 5.897226 2.176822 2.797098 5.024733 4.268450 1.107240 2.738011 5.276483 2.184098 6.700764 8.466186 7.631832 6.631939 6.134158 7.288844 8.863530 9.696290 8.566180 10.136948 5.484173 6.739469 3.090245 3.046014 2.591063 5.740425 4.777938 4.779402 4.521498 0.000000 8.950064 4.377135 4.066774 8.251416 8.103926 7.082875 9.220559 9.202629 6.645588 2.167460 2.727098 5.730324 4.153193 1.107828 3.460462 5.131031 2.180934 6.538533 9.068592 8.417619 7.120277 6.329368 7.582000 9.228252 10.199232 8.542474 10.229347 6.388284 7.610341 2.536250 2.409202 3.090492 6.253115 5.767397 4.326819 4.754001 1.781053 0.000000 7.016445 5.779474 5.578279 6.779731 5.995113 6.452712 6.373650 6.450740 6.755475 4.239867 2.793740 6.926127 2.177781 5.193454 5.100888 1.109349 6.606773 2.180143 7.825111 6.540002 4.922580 5.496703 7.270931 5.878313 7.438035 5.560624 7.302838 6.198183 7.803817 4.420992 2.549307 3.146698 7.650690 7.431450 2.537642 3.091289 5.398978 4.952880 0.000000 6.597918 5.491079 4.767509 6.076706 5.028764 5.926121 5.551931 6.031382 5.983953 4.269292 2.800239 6.369653 2.177903 5.271014 4.664841 1.108936 6.711868 2.182943 7.010226 5.328599 3.979743 5.178130 6.908101 5.016312 6.523952 5.373694 6.966363 5.205835 6.928840 4.778634 3.107796 2.596200 7.261921 6.731566 3.094016 2.526765 5.179603 5.336700 1.774711 0.000000 9.962365 4.695697 4.473905 9.103806 9.237471 7.737700 10.554992 10.532760 6.988671 3.551189 4.754309 5.689861 6.102708 2.194320 4.073531 7.317543 1.105152 8.651071 9.713013 9.418877 8.421916 7.247286 8.027858 10.768118 11.420586 10.045211 11.571211 6.939001 7.728868 3.814050 4.794955 4.946060 5.989173 5.411444 6.229394 6.378048 2.538623 2.509990 7.324916 7.456327 0.000000 8.697722 3.629645 4.291441 8.013900 8.337635 6.578169 9.573190 9.335064 6.100287 2.851011 4.268129 4.783758 5.315792 2.200276 3.446661 6.686015 1.105994 7.835267 8.677558 8.689687 7.555670 6.011903 6.731154 9.867297 10.463736 8.815983 10.319045 6.251440 6.916458 2.611291 4.380349 4.817536 4.893921 4.828784 5.164811 5.580394 3.111012 2.559156 6.737797 7.062749 1.788325 0.000000 8.548714 3.193627 3.163527 7.597995 7.850373 6.207188 9.244326 9.250930 5.340372 2.895363 4.339443 3.980579 5.445801 2.201765 2.775340 6.830236 1.105566 8.010963 8.111359 7.985312 7.152540 5.873361 6.470918 9.580556 10.032843 8.899456 10.290951 5.381869 6.007978 3.198415 4.776007 4.530569 4.291590 3.650381 5.594522 5.430548 2.537206 3.109172 7.097334 6.970877 1.783117 1.786440 0.000000 4.537036 5.622622 5.680756 4.421640 3.365302 4.745592 3.357472 3.664551 5.370866 5.360648 4.287181 6.201391 2.848856 6.756569 5.390982 2.199134 7.952083 1.107112 5.407387 4.017415 2.524014 4.065267 5.660043 2.775331 4.394445 2.981941 4.498734 4.815234 6.220308 5.496661 4.803623 4.487084 6.917017 6.862081 3.166864 2.625647 6.907263 6.976928 3.107785 2.547357 8.893315 8.064503 8.048989 0.000000 5.121729 5.894515 6.372023 5.343490 4.689337 5.381543 4.593971 4.318514 6.213444 5.327562 4.275951 6.763634 2.840806 6.687342 5.764681 2.198562 7.853127 1.106545 6.426395 5.527554 3.842930 4.454466 6.088444 4.141468 5.667859 3.303013 5.002946 5.871023 7.177770 5.175815 4.454856 4.823578 7.314275 7.543213 2.611249 3.167199 7.067010 6.678481 2.548454 3.109184 8.773470 7.768930 8.149083 1.786739 0.000000 6.156965 6.928556 6.833490 6.187390 5.128897 6.446402 4.921945 5.135997 7.046796 6.114295 4.771769 7.720248 3.539649 7.330256 6.511231 2.204073 8.674023 1.105510 7.180614 5.717298 4.299060 5.656772 7.315028 4.131020 5.889492 4.316583 5.780496 6.454574 7.945229 6.247747 4.910237 4.954163 8.440646 8.340274 3.816449 3.822056 7.467474 7.294482 2.525192 2.532567 9.509479 8.784556 8.964337 1.786724 1.787687 0.000000 0.5144660 0.2267405 0.1726192 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= 233 233 233 233 233 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 12141 LenP2D= 37927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.20D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 233 233 233 233 233 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -812.500543164366 -812.671093046544 -0.170549882178 -812.835018677217 -0.163925630673 -811.523444019871 1.311574657346 -812.825260683509 -1.301816663638 -812.979442141153 -0.154181457644 -812.979999062143 -0.000556920990 -812.980434904599 -0.000435842456 -812.980485215605 -0.000050311006 -812.980410325336 0.000074890269 -812.980409468602 0.000000856734 -812.980410754829 -0.000001286227 -812.980410797784 -0.000000042955 -812.980410834823 -0.000000037039 -812.980410836857 -0.000000002035 -812.980410836917 -0.000000000060 -812.980410836915 0.000000000002 -812.980410837 17 8.101261612402e+02 -4.788689726445e+03 1.718749264779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 983040000 MDV= 591788878 LenX= 591788878 LenY= 591732741 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72174543e-01 3.36631856e-01 -1.52827591e-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 42 43 44 45 46 8 8 8 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 1 1 1 1 1 1 0.002039271 -0.011816404 0.024850607 -0.006993525 -0.000536119 0.019899616 -0.000390645 -0.010058279 -0.042950007 -0.016802581 -0.012874970 -0.008784639 -0.005667143 0.002350762 -0.011737409 0.001092489 -0.002732239 0.005199603 0.014079058 0.007265285 -0.009987082 0.013305895 0.018364434 0.010241031 -0.000985058 -0.001894248 0.000999959 -0.003260240 0.006339493 0.006766844 0.006293573 -0.005185922 -0.002122430 0.017787477 -0.025602814 -0.011684952 -0.007947601 0.006352348 -0.003224509 -0.001229150 -0.004282552 -0.002838645 -0.017714238 0.031698985 0.029989007 0.002778809 -0.003621775 0.002914898 -0.004276624 -0.001722177 0.001520120 0.003393490 0.007006337 -0.001463406 0.002275350 -0.009129529 -0.007450496 -0.001563178 -0.001965528 -0.005182627 -0.007513879 0.002591861 0.002258557 -0.001732517 0.005472610 0.001051865 0.000568492 -0.006336725 0.003701816 0.001112416 0.006170247 -0.001570801 0.005256907 -0.002095621 -0.003815183 -0.001300554 0.009875144 0.004225930 0.007154083 -0.000720019 0.003506549 -0.001382178 0.003543191 -0.005710765 0.003065333 -0.005850094 -0.004831031 0.002458024 -0.002578034 0.005041537 -0.004418870 0.003450982 0.004351727 -0.002582069 -0.000018567 -0.006500485 0.000082456 -0.001529980 0.007679713 -0.004995451 0.002635498 -0.005758360 0.002849968 -0.001613897 0.007266639 0.004209761 -0.006112625 -0.004138843 0.000234367 0.002613856 -0.006906609 -0.000011117 0.006837905 0.003191346 -0.005204382 0.005129031 0.003643878 -0.003949005 0.001100663 -0.006663186 -0.007087763 -0.001911018 0.000384381 0.001913548 -0.002493708 0.006641678 0.002182146 -0.005988749 -0.003348667 0.004946171 -0.005040174 -0.004315282 0.003088353 -0.001643218 0.006729940 0.004840330 0.006556349 -0.001071828 0.042950007 0.008649979 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -812.998168776614 -812.998173749978 -0.000004973364 -812.998173729434 0.000000020544 -812.998173760455 -0.000000031021 -812.998173760660 -0.000000000205 -812.998173761357 -0.000000000698 -812.998173761370 -0.000000000013 -812.998173761 7 8.087932290945e+02 -4.735381755158e+03 1.693040900041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 983040000 MDV= 591788878 LenX= 591788878 LenY= 591732741 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800714 -18.754854 -18.745152 -10.019866 -9.952022 -9.941199 -9.934019 -9.912950 -9.901386 -9.900509 -9.899295 -9.897021 -9.895759 -9.892043 -9.890819 -9.888937 -9.884044 -9.881879 -0.999915 -0.923095 -0.917468 -0.746444 -0.727669 -0.708872 -0.705289 -0.675401 -0.662954 -0.627100 -0.607425 -0.569061 -0.550244 -0.535565 -0.528764 -0.515754 -0.507133 -0.475268 -0.454906 -0.444331 -0.427114 -0.425212 -0.417200 -0.410436 -0.394934 -0.390029 -0.384747 -0.379939 -0.371478 -0.367365 -0.359155 -0.356019 -0.349056 -0.343638 -0.333290 -0.327055 -0.320018 -0.315872 -0.309031 -0.307519 -0.300604 -0.297524 -0.294495 -0.289277 -0.286615 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0.900433 0.921711 0.933633 0.948628 0.952133 0.960063 0.975129 0.984236 0.996823 1.011524 1.016821 1.019504 1.032253 1.044792 1.054034 1.066811 1.082790 1.087658 1.098590 1.102917 1.106775 1.117005 1.120947 1.132841 1.146504 1.163320 1.178287 1.187038 1.188902 1.199124 1.216195 1.220517 1.243602 1.269308 1.272522 1.290443 1.350692 1.383264 1.398828 1.405647 1.498719 1.516567 1.745411 1.767286 1.775799 22.412390 22.450729 22.517422 22.532404 22.560772 22.578170 22.604118 22.612903 22.638013 22.650038 22.659429 22.665788 22.679054 22.684371 22.699084 41.527629 41.567221 41.567460 29.115600 29.116868 29.118037 15.956408 15.958849 15.960014 15.959407 15.956808 15.957394 15.957422 15.956822 15.958231 15.957549 15.958818 15.957672 15.956761 15.957430 15.957324 2.482114 2.811684 2.362931 1.388603 1.459945 1.387742 1.531906 1.540932 1.386034 1.549985 1.496571 1.527136 1.424271 1.384289 1.448130 1.249799 1.414484 1.631398 1.124322 1.080133 1.138510 1.222292 1.165437 1.131667 1.531239 1.385418 1.248469 1.083678 1.084703 1.283330 1.222995 1.208822 1.381167 1.224819 1.355193 1.285836 1.463156 1.286507 1.306341 1.303065 1.270909 1.144828 1.165948 1.194822 1.399293 1.190194 1.620296 1.170411 1.492329 2.151573 2.288707 2.377230 2.217607 2.301035 1.173423 1.979971 1.108174 1.983318 1.184785 1.019038 1.062934 1.230427 1.130339 1.042177 1.114154 1.306196 1.051988 1.041942 1.379904 1.394445 1.451507 1.208235 1.174345 1.169522 1.189065 1.258776 1.278483 1.079563 1.135778 1.270958 1.032179 1.207499 1.255934 1.301363 1.311029 1.276544 1.396633 1.268641 1.523315 1.331238 1.388991 1.413718 1.377412 1.438977 1.385316 1.745941 1.479071 1.391810 1.261435 1.377242 1.462860 1.533754 1.335241 1.428325 1.420463 1.578350 1.407596 1.908061 1.596513 1.647188 1.651086 1.717763 1.462601 1.929936 1.926482 1.966660 1.742072 1.793523 2.022245 2.034897 2.155429 1.801989 2.006368 2.355204 1.961666 1.942325 2.110835 2.092139 2.225485 1.956325 2.274163 2.331709 2.208510 2.182044 2.429548 2.077311 1.882380 2.237213 2.186336 1.973446 1.951855 1.796279 1.900731 1.701176 1.901254 2.253492 2.545065 2.466198 2.388339 2.880445 2.666994 2.789442 2.981210 2.870114 2.864268 3.042404 2.925788 2.898478 2.869957 3.044852 2.949058 2.913395 2.851417 2.908858 2.711031 3.019368 3.053733 2.939766 2.923546 2.876944 2.876052 2.607097 2.619938 2.654383 2.642145 2.682303 2.689144 2.719159 2.743570 2.753882 2.784495 2.585847 2.652779 2.640625 2.640650 2.712596 2.695238 2.770205 2.663647 2.783701 2.865967 2.706368 2.854592 2.891225 2.978359 2.997549 2.906711 5.251498 5.105584 5.154742 57.407693 57.412725 57.409879 57.410195 57.409736 57.411092 57.399124 57.407384 57.391778 57.393936 57.383874 57.373432 57.380663 57.378223 57.373911 105.847243 105.840341 105.844188 8.087932290945D+02 PT14296.600S Mon Jan 8 04:38:28 2018 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 O O O 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 H H H H H H -0.241508 -0.220804 -0.223204 -0.024326 -0.486033 -0.406767 -0.496521 -0.313704 -0.430069 -0.120879 -0.445283 -0.368986 -0.352176 -0.425498 0.198413 -0.370096 -0.709239 -0.709596 0.202699 0.246092 0.227302 0.236352 0.216064 0.236322 0.226750 0.197938 0.215386 0.257347 0.212195 0.226628 0.204193 0.221978 0.226034 0.243786 0.198123 0.198409 0.227649 0.211396 0.198821 0.207565 0.218126 0.215287 0.228681 0.211258 0.213236 0.220658 0.00000 -9.94120 -9.93402 -9.91295 -9.90139 -9.90051 -9.89929 -9.89702 -9.89576 -9.89204 -9.89082 -9.88894 -9.88404 -9.88188 -0.99991 -0.92309 -0.91747 -0.74644 -0.72767 -0.70887 -0.70529 -0.67540 -0.66295 -0.62710 -0.60743 -0.56906 -0.55024 -0.53557 -0.52876 -0.51575 -0.50713 -0.47527 -0.45491 -0.44433 -0.42711 -0.42521 -0.41720 -0.41044 -0.39493 -0.39003 -0.38475 -0.37994 -0.37148 -0.36736 -0.35916 -0.35602 -0.34906 -0.34364 -0.33329 -0.32706 -0.32002 -0.31587 -0.30903 -0.30752 -0.30060 -0.29752 -0.29449 -0.28928 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1.03225 1.04479 1.05403 1.06681 1.08279 1.08766 1.09859 1.10292 1.10677 1.11700 1.12095 1.13284 1.14650 1.16332 1.17829 1.18704 1.18890 1.19912 1.21620 1.22052 1.24360 1.26931 1.27252 1.29044 1.35069 1.38326 1.39883 1.40565 1.49872 1.51657 1.74541 1.76729 1.77580 22.41239 22.45073 22.51742 22.53240 22.56077 22.57817 22.60412 22.61290 22.63801 22.65004 22.65943 22.66579 22.67905 22.68437 22.69908 41.52763 41.56722 41.56746 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 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5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|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 1.13243 0.85932 0.94875 0.91292 1.20814 1.03771 1.14939 0.38746 0.25079 0.38306 1.13244 0.85923 0.95319 0.90167 1.15527 1.06329 1.18806 0.37384 0.25714 0.37947 1.13252 0.85915 0.97457 0.85397 1.12087 1.20570 1.05266 0.41019 0.42438 0.21537 1.17451 0.81402 0.74454 0.54923 0.84182 0.90835 0.77338 0.08347 0.07480 0.05103 1.17429 0.81420 0.72559 0.63468 0.88654 0.86645 0.91074 0.11593 0.13142 0.21841 1.17429 0.81417 0.72747 0.61682 0.86035 0.92321 0.88225 0.04949 0.21160 0.13459 1.17430 0.81423 0.72711 0.62470 0.88353 0.91456 0.86359 0.14027 0.23146 0.08589 1.17445 0.81420 0.74681 0.61025 0.93581 0.74520 0.89272 0.20903 0.07262 0.10219 1.17427 0.81425 0.72479 0.61921 0.85625 0.91835 0.89528 0.05331 0.19918 0.15611 1.17431 0.81403 0.72499 0.60091 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0.28163 0.51381 0.29292 0.51382 0.28540 0.51071 0.27315 0.51048 0.27633 0.51162 0.26010 0.51246 0.27649 0.51058 0.27715 0.51120 0.27025 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 O O O 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 H H H H H H -0.269981 -0.263598 -0.249391 -0.015149 -0.478245 -0.394246 -0.459644 -0.303278 -0.411001 -0.132320 -0.421235 -0.327388 -0.344902 -0.399744 0.220572 -0.356146 -0.702732 -0.704832 0.198987 0.236716 0.214702 0.224580 0.215301 0.221036 0.227678 0.192593 0.219813 0.256232 0.203872 0.228877 0.194501 0.217386 0.220106 0.235153 0.190740 0.194259 0.222952 0.204257 0.193267 0.200773 0.216137 0.213189 0.228281 0.211053 0.212264 0.218553 0.00000 -2.05203628e-02 4.35124479e-01 -1.07113848e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0522 1.1060 -0.2723 1.1402 -112.7002 -104.8283 -119.0338 2.1387 -11.9172 2.8466 -0.5128 7.3591 -6.8464 2.1387 -11.9172 2.8466 -24.2661 -40.8869 5.9009 -3.7943 27.6421 -14.4304 3.5529 1.7379 -2.9193 12.4821 -5577.1084 -2373.7294 -516.4201 62.1156 -36.1023 -41.6030 -19.1220 45.0783 -24.4799 -1384.3988 -1083.8586 -496.0236 44.0955 12.8516 -17.4563 0 -812.9981738 6.884E-9 5.771E-6 -0.3812189,5.4713255,-5.0901066,1.5900602,-8.8601629,2.116385 C01 [X(C15H28O3)] -0.0205204 0.4351245 -0.1071138 @ 0.000003167 0.000010134 -0.000004017 0.000004185 0.000001012 0.000000752 0.000001637 -0.000006596 0.000014618 -0.000005629 -0.000000423 -0.000004609 0.000011369 -0.000000339 -0.000010015 0.000007929 0.000008478 0.000012985 -0.000011118 0.000017498 -0.000000266 0.000008053 0.000004255 -0.000010227 -0.000001433 -0.000001273 -0.000003005 0.000000566 0.000007118 0.000009583 -0.000016335 -0.000010078 0.000000148 0.000005930 -0.000002055 0.000006068 0.000008905 -0.000003081 0.000002566 0.000000489 -0.000001296 0.000001907 0.000000778 -0.000012365 -0.000010772 -0.000011528 0.000005310 -0.000009222 0.000000406 -0.000012327 0.000009780 0.000002904 0.000003604 -0.000001840 0.000001938 0.000004255 -0.000001795 -0.000003564 0.000003460 -0.000000505 -0.000005071 0.000001902 0.000000979 0.000004310 -0.000001443 -0.000003594 0.000003680 0.000004680 0.000002292 -0.000001879 -0.000001773 -0.000009396 0.000000604 -0.000001771 -0.000004620 -0.000002373 0.000005577 -0.000002488 -0.000003133 0.000008128 -0.000005796 -0.000001705 0.000002652 0.000003626 0.000005029 -0.000000057 0.000004754 0.000003107 -0.000001573 0.000002656 0.000001456 -0.000002713 -0.000000823 -0.000003622 -0.000004432 0.000001779 0.000003158 0.000002170 0.000006771 0.000004759 -0.000001043 0.000004633 -0.000000945 0.000001033 -0.000002918 -0.000003194 0.000000658 -0.000002358 -0.000000231 -0.000009192 0.000004477 0.000001153 -0.000007123 0.000004193 -0.000003320 -0.000002891 -0.000005023 -0.000004899 -0.000001092 -0.000003368 0.000004210 -0.000005128 0.000008674 0.000003273 -0.000002903 0.000007598 0.000002547 -0.000002515 0.000007574 -0.000005275 -0.000000229 -0.000003526 -0.000004950 0.000004243 -0.000008696 -0.000005336 -0.000000460 -0.000009534 228.1586999999999 AuxInfo=1/0/N:18,17,16,14,13,7,9,11,5,6,8,12,10,4,15,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;;s10;s2s9;s11;s10;s2s3s10;s13;s14;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000227198 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,17,16,14,13,7,9,11,5,6,8,12,10,4,15,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;;s10;s2s9;s11;s10;s2s3s10;s13;s14;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23985.inp" -scrdir="/scratch/" chk=000227198-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 000227198 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 16 16 16 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 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000134 0.000030 0.081791 0.025499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.924977e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.5494901809 236 544 236 71 71 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 46 46 46 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 0 228.1586999999999 AuxInfo=1/0/N:18,17,16,14,13,7,9,11,5,6,8,12,10,4,15,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;;s10;s2s9;s11;s10;s2s3s10;s13;s14;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.355765 0.000000 6.571611 2.333623 0.000000 1.497703 4.462227 5.378224 0.000000 2.435733 4.887180 5.200227 1.553114 0.000000 2.471364 3.045757 4.378654 1.537549 2.606599 0.000000 2.402476 6.229513 6.648885 2.440134 1.550102 3.764083 0.000000 1.481058 6.121581 7.048007 2.418915 2.398130 3.529528 1.541078 0.000000 3.862982 2.508406 3.307912 2.562992 3.176212 1.545104 4.635929 4.806589 0.000000 6.844387 2.419031 2.474584 6.089647 6.007215 4.933434 7.184410 7.176018 4.547189 0.000000 6.789431 3.501956 3.085236 6.118697 5.679840 5.277405 6.671703 6.795307 5.072944 1.555291 0.000000 5.047152 1.497831 2.767894 3.942242 4.586974 2.576804 6.026609 6.033742 1.535103 3.810844 4.768441 0.000000 5.541402 3.646456 3.718984 5.061503 4.541416 4.466240 5.331761 5.376047 4.649482 2.603503 1.545038 4.751424 0.000000 8.357217 3.498277 3.064735 7.534767 7.447222 6.323990 8.676129 8.723488 5.729315 1.556031 2.564571 4.754297 3.964187 0.000000 6.147773 1.399489 1.254738 5.154410 5.172686 3.959390 6.536861 6.666846 3.228999 1.525521 2.521988 2.465256 3.107226 2.515619 0.000000 6.109064 5.153826 4.913479 5.775270 4.919779 5.537253 5.367358 5.563962 5.821507 3.976783 2.573270 6.150547 1.545427 5.132551 4.527415 0.000000 8.862316 3.615820 3.646403 8.026977 8.200620 6.652802 9.507676 9.448644 5.967815 2.597261 3.960526 4.690825 5.192510 1.543197 3.068470 6.505469 0.000000 5.354522 5.857376 5.931605 5.319429 4.395456 5.431951 4.411817 4.516588 6.045313 5.179730 3.955411 6.665371 2.576870 6.490628 5.522216 1.544264 7.762753 0.000000 2.099250 5.069474 5.891118 1.110566 2.202804 2.179655 2.965046 3.116891 2.812582 6.902027 7.032045 4.243271 6.071394 8.274530 5.809664 6.796101 8.656787 6.355752 0.000000 3.347241 5.215261 5.129569 2.222367 1.103011 3.178954 2.223500 3.377175 3.264068 6.353739 6.043837 4.725295 5.086033 7.685052 5.362435 5.434101 8.428634 5.064383 2.423266 0.000000 2.981018 4.299991 4.506328 2.190963 1.107232 2.654810 2.192083 2.813589 3.131015 5.074952 4.619460 4.316184 3.453178 6.528386 4.402961 3.843386 7.398352 3.475827 3.068714 1.788617 0.000000 2.716395 2.701006 4.170489 2.166286 2.827673 1.106369 3.856743 3.468349 2.187223 4.208343 4.446827 2.822240 3.538657 5.686637 3.522871 4.653573 6.146970 4.595414 3.087860 3.589190 2.474779 0.000000 2.650534 3.407322 5.107326 2.161959 3.535709 1.107592 4.489469 3.969560 2.185495 5.502492 6.038201 2.824896 5.285194 6.828033 4.569968 6.426808 6.946598 6.287378 2.506813 4.119824 3.699568 1.777090 0.000000 3.367982 6.705794 6.895447 3.413188 2.225653 4.577519 1.104176 2.216031 5.355186 7.308420 6.568984 6.677782 5.188521 8.774336 6.818210 4.910876 9.754177 3.821719 4.013667 2.744846 2.461057 4.480171 5.391147 0.000000 2.823289 7.008296 7.375256 2.858858 2.195928 4.351704 1.105216 2.185917 5.129752 8.132011 7.675896 6.608344 6.385558 9.599465 7.363465 6.419364 10.375491 5.461898 2.977198 2.469976 3.092196 4.664774 4.969807 1.793799 0.000000 2.132828 5.866385 6.843136 2.977512 2.830032 3.702195 2.198033 1.111078 5.006622 6.619273 6.137048 6.052570 4.653384 8.172851 6.333822 4.767482 8.973543 3.660933 3.892111 3.896209 2.807379 3.297803 4.185672 2.464268 3.093973 0.000000 2.093952 7.142097 8.143576 3.289906 3.375849 4.455714 2.231108 1.103201 5.778861 8.226288 7.835058 7.011197 6.384162 9.778676 7.744653 6.474883 10.481808 5.292467 3.765534 4.247212 3.888424 4.454305 4.724680 2.774161 2.462207 1.804678 0.000000 4.205849 2.776122 2.780641 2.808961 2.833043 2.197314 4.378770 4.850955 1.105890 4.313842 4.585922 2.159462 4.186801 5.485077 2.997404 5.213724 5.956853 5.518183 3.151774 2.714518 2.620870 2.567706 3.108978 4.926915 4.914941 5.005504 5.886719 0.000000 4.159039 3.442697 4.052667 2.812957 3.557946 2.185032 4.958905 5.220677 1.110377 5.563896 6.127913 2.144867 5.726647 6.642303 4.164343 6.836202 6.755744 6.984564 2.605754 3.418541 3.808618 3.102718 2.527206 5.781425 5.225968 5.623114 6.093256 1.776853 0.000000 6.595203 2.388123 3.319263 6.036156 6.158293 4.792657 7.238665 6.993018 4.681322 1.106339 2.187680 3.885771 2.802302 2.187264 2.139552 4.239471 2.807669 5.261288 6.893444 6.663134 5.265872 3.965425 5.190134 7.428394 8.212899 6.371567 7.986752 4.674946 5.723209 0.000000 7.615374 4.389098 4.074387 7.074822 6.628261 6.237065 7.496792 7.532981 6.130110 2.169434 1.108940 5.748638 2.177638 2.715913 3.465659 2.788437 4.155109 4.229725 8.031558 7.049477 5.544665 5.329039 6.938212 7.308834 8.537613 6.765687 8.525635 5.685030 7.198821 2.551070 0.000000 7.222664 3.955229 2.815614 6.389951 5.765420 5.665577 6.817759 7.179674 5.234123 2.178798 1.108295 5.019345 2.184974 2.814210 2.731972 2.824456 4.269479 4.263337 7.222668 5.938019 4.726654 4.978043 6.528483 6.649987 7.758692 6.619063 8.243621 4.553799 6.205589 3.092139 1.781685 0.000000 5.169873 2.054733 3.770425 4.262743 5.201220 2.823785 6.536339 6.327407 2.198304 4.446648 5.538654 1.102738 5.483594 5.323822 3.291204 6.927148 5.006984 7.358089 4.474945 5.440023 5.038448 3.137196 2.622774 7.284420 7.074185 6.371308 7.216046 3.094219 2.542198 4.282760 6.437050 5.924084 0.000000 5.980316 2.122384 2.470868 4.746875 5.227828 3.532638 6.738719 6.925380 2.187763 4.053310 5.068229 1.104713 5.303774 4.702870 2.594230 6.666484 4.531665 7.325538 4.916297 5.156384 4.962606 3.836920 3.831561 7.345992 7.258760 6.985290 7.919770 2.487864 2.475479 4.349647 6.054173 5.122297 1.814402 0.000000 5.290594 3.640896 4.336811 5.054183 4.801329 4.358923 5.469884 5.195032 4.818023 2.820853 2.183745 4.833032 1.109874 4.228732 3.458178 2.180949 5.275779 2.800615 6.114442 5.523640 3.793303 3.300421 5.001553 5.421708 6.550715 4.362396 6.135722 4.597263 5.917367 2.564932 2.545246 3.100683 5.369922 5.548406 0.000000 4.737777 3.169595 3.225161 4.077967 3.534125 3.548216 4.498054 4.679153 3.669213 2.861457 2.184117 4.002785 1.109911 4.317232 2.774950 2.176976 5.402917 2.805959 5.043503 4.026221 2.461836 2.754157 4.472782 4.482747 5.502716 4.136484 5.745771 3.141691 4.713649 3.142126 3.096140 2.529041 4.808996 4.573233 1.776363 0.000000 8.740235 3.966244 2.807998 7.784804 7.541641 6.676516 8.818147 9.053737 5.897226 2.176822 2.797098 5.024734 4.268450 1.107240 2.738012 5.276484 2.184098 6.700765 8.466187 7.631833 6.631940 6.134158 7.288844 8.863530 9.696291 8.566181 10.136948 5.484173 6.739470 3.090245 3.046014 2.591063 5.740426 4.777939 4.779402 4.521498 0.000000 8.950064 4.377134 4.066774 8.251416 8.103925 7.082874 9.220559 9.202629 6.645588 2.167460 2.727099 5.730324 4.153193 1.107828 3.460462 5.131031 2.180934 6.538533 9.068592 8.417620 7.120277 6.329368 7.582000 9.228252 10.199232 8.542474 10.229347 6.388284 7.610341 2.536249 2.409202 3.090492 6.253115 5.767397 4.326819 4.754001 1.781053 0.000000 7.016445 5.779474 5.578279 6.779731 5.995113 6.452712 6.373649 6.450740 6.755476 4.239868 2.793741 6.926128 2.177781 5.193455 5.100889 1.109349 6.606774 2.180142 7.825112 6.540003 4.922580 5.496703 7.270932 5.878312 7.438035 5.560625 7.302838 6.198183 7.803818 4.420992 2.549308 3.146698 7.650691 7.431451 2.537643 3.091289 5.398979 4.952881 0.000000 6.597917 5.491078 4.767510 6.076706 5.028764 5.926121 5.551930 6.031382 5.983953 4.269292 2.800239 6.369653 2.177903 5.271015 4.664842 1.108936 6.711868 2.182942 7.010226 5.328599 3.979743 5.178130 6.908100 5.016311 6.523951 5.373694 6.966362 5.205835 6.928840 4.778634 3.107796 2.596200 7.261921 6.731567 3.094016 2.526765 5.179603 5.336701 1.774711 0.000000 9.962365 4.695696 4.473904 9.103806 9.237471 7.737700 10.554992 10.532760 6.988671 3.551189 4.754309 5.689861 6.102708 2.194320 4.073531 7.317543 1.105152 8.651071 9.713013 9.418877 8.421916 7.247286 8.027858 10.768118 11.420586 10.045212 11.571211 6.939000 7.728869 3.814049 4.794955 4.946060 5.989173 5.411444 6.229393 6.378048 2.538623 2.509990 7.324917 7.456327 0.000000 8.697722 3.629645 4.291441 8.013900 8.337634 6.578168 9.573190 9.335063 6.100287 2.851011 4.268130 4.783758 5.315792 2.200276 3.446661 6.686015 1.105994 7.835267 8.677558 8.689687 7.555670 6.011903 6.731154 9.867297 10.463736 8.815984 10.319046 6.251440 6.916458 2.611291 4.380350 4.817536 4.893921 4.828783 5.164811 5.580394 3.111012 2.559156 6.737798 7.062749 1.788325 0.000000 8.548714 3.193626 3.163527 7.597994 7.850373 6.207187 9.244326 9.250930 5.340372 2.895363 4.339442 3.980579 5.445801 2.201765 2.775339 6.830235 1.105566 8.010963 8.111359 7.985312 7.152540 5.873360 6.470918 9.580556 10.032843 8.899456 10.290951 5.381869 6.007979 3.198414 4.776007 4.530569 4.291590 3.650381 5.594522 5.430548 2.537206 3.109172 7.097334 6.970877 1.783117 1.786440 0.000000 4.537036 5.622623 5.680757 4.421640 3.365303 4.745592 3.357472 3.664551 5.370866 5.360648 4.287181 6.201391 2.848857 6.756569 5.390983 2.199135 7.952084 1.107112 5.407388 4.017416 2.524014 4.065267 5.660043 2.775331 4.394445 2.981941 4.498733 4.815235 6.220308 5.496661 4.803624 4.487085 6.917018 6.862082 3.166865 2.625648 6.907264 6.976928 3.107785 2.547357 8.893315 8.064503 8.048989 0.000000 5.121728 5.894515 6.372023 5.343490 4.689337 5.381543 4.593970 4.318513 6.213445 5.327563 4.275952 6.763634 2.840807 6.687342 5.764682 2.198563 7.853128 1.106545 6.426396 5.527554 3.842931 4.454466 6.088444 4.141468 5.667858 3.303013 5.002946 5.871023 7.177770 5.175816 4.454857 4.823578 7.314276 7.543213 2.611250 3.167200 7.067011 6.678482 2.548455 3.109184 8.773470 7.768931 8.149083 1.786738 0.000000 6.156965 6.928556 6.833490 6.187390 5.128897 6.446402 4.921944 5.135997 7.046796 6.114295 4.771769 7.720248 3.539649 7.330256 6.511232 2.204073 8.674023 1.105510 7.180614 5.717299 4.299060 5.656771 7.315028 4.131020 5.889491 4.316583 5.780496 6.454573 7.945229 6.247747 4.910237 4.954162 8.440646 8.340274 3.816449 3.822056 7.467475 7.294482 2.525191 2.532567 9.509479 8.784556 8.964336 1.786724 1.787686 0.000000 C15H28O3 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 0 228.1586999999999 AuxInfo=1/0/N:18,17,16,14,13,7,9,11,5,6,8,12,10,4,15,3,1,2/CRV:15.3,16.1/rA:46OOO1CCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;;s10;s2s9;s11;s10;s2s3s10;s13;s14;s16;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5144660 0.2267405 0.1726192 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= 13530 NPrTT= 66892 LenC2= 12141 LenP2D= 37927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.20D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 233 233 233 233 233 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -812.550234751320 -812.704702269510 -0.154467518190 -812.814605113074 -0.109902843565 -811.896227861364 0.918377251711 -812.907575904633 -1.011348043269 -812.986803947894 -0.079228043261 -812.997102459877 -0.010298511983 -812.997699573997 -0.000597114120 -812.997795980468 -0.000096406472 -812.997802155886 -0.000006175418 -812.998131498045 -0.000329342159 -812.998131493359 0.000000004686 -812.998131663494 -0.000000170135 -812.998131807294 -0.000000143799 -812.998131818125 -0.000000010832 -812.998131818804 -0.000000000678 -812.998131818841 -0.000000000037 -812.998131818881 -0.000000000040 -812.998131819 18 8.087933849371e+02 -4.735382033667e+03 1.693041026730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907431. IVT= 188962 IEndB= 188962 NGot= 939524096 MDV= 548272574 LenX= 548272574 LenY= 548216437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397731755. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.57D+02 4.81D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 6.88D+01 3.30D+00. 138 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.67D-01 2.82D-02. 138 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 4.18D-05 4.66D-04. 57 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 2.22D-09 2.85D-06. 3 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 7.09D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 612 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.330 -3.555 174.783 0.665 -0.363 140.769 254.132 8.557 264.131 8.427 0.131 273.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3999.100S Mon Jan 8 04:55:15 2018 -18.80072 -18.75485 -18.74515 -10.01986 -9.95202 -9.94119 -9.93402 -9.91295 -9.90139 -9.90051 -9.89929 -9.89702 -9.89576 -9.89204 -9.89082 -9.88894 -9.88404 -9.88188 -0.99991 -0.92309 -0.91747 -0.74644 -0.72767 -0.70887 -0.70529 -0.67540 -0.66295 -0.62710 -0.60743 -0.56906 -0.55024 -0.53556 -0.52876 -0.51575 -0.50713 -0.47527 -0.45490 -0.44433 -0.42711 -0.42521 -0.41720 -0.41044 -0.39493 -0.39003 -0.38475 -0.37994 -0.37148 -0.36736 -0.35915 -0.35602 -0.34905 -0.34364 -0.33329 -0.32705 -0.32002 -0.31587 -0.30903 -0.30752 -0.30060 -0.29752 -0.29450 -0.28928 -0.28662 -0.28290 -0.27888 -0.27731 -0.26907 -0.25677 -0.25120 -0.22179 -0.18786 -0.04242 0.04985 0.05560 0.06345 0.06908 0.08149 0.08957 0.09431 0.09868 0.10633 0.10707 0.11241 0.11680 0.12174 0.12498 0.13102 0.13976 0.14493 0.14965 0.15042 0.15669 0.15899 0.16393 0.16581 0.17019 0.17258 0.17630 0.18195 0.18375 0.18513 0.18806 0.19311 0.19596 0.20091 0.20409 0.20885 0.21270 0.21889 0.22216 0.22807 0.23299 0.24190 0.24329 0.25037 0.25354 0.25782 0.26293 0.26425 0.27553 0.28347 0.28884 0.29336 0.30203 0.30327 0.30720 0.31348 0.32791 0.33062 0.34156 0.34821 0.35503 0.35793 0.36903 0.37153 0.37890 0.38462 0.39767 0.40082 0.40405 0.40557 0.42051 0.43786 0.44398 0.44434 0.44587 0.45149 0.46320 0.47051 0.47821 0.49484 0.50215 0.50972 0.51449 0.52189 0.53067 0.54084 0.56391 0.57279 0.59093 0.60442 0.64404 0.68072 0.71133 0.74431 0.76219 0.77783 0.83538 0.83987 0.85942 0.87043 0.88284 0.89188 0.90043 0.92171 0.93363 0.94863 0.95214 0.96006 0.97513 0.98423 0.99683 1.01153 1.01682 1.01951 1.03226 1.04480 1.05403 1.06681 1.08279 1.08766 1.09859 1.10292 1.10677 1.11701 1.12095 1.13284 1.14650 1.16332 1.17829 1.18704 1.18891 1.19912 1.21620 1.22052 1.24360 1.26930 1.27252 1.29044 1.35069 1.38327 1.39883 1.40565 1.49872 1.51657 1.74541 1.76729 1.77580 22.41239 22.45073 22.51742 22.53241 22.56077 22.57817 22.60412 22.61290 22.63801 22.65004 22.65943 22.66579 22.67906 22.68437 22.69909 41.52763 41.56722 41.56746 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 O O O 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 H H H H H H -0.269980 -0.263588 -0.249430 -0.015076 -0.478264 -0.394276 -0.459565 -0.303347 -0.410972 -0.132367 -0.421188 -0.327476 -0.344920 -0.399676 0.220687 -0.356160 -0.702746 -0.704822 0.198979 0.236717 0.214692 0.224580 0.215301 0.221021 0.227664 0.192606 0.219820 0.256224 0.203864 0.228878 0.194493 0.217375 0.220120 0.235165 0.190730 0.194254 0.222933 0.204241 0.193269 0.200776 0.216137 0.213196 0.228272 0.211052 0.212257 0.218554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O C C C C C C C C C C C C C C C -0.269980 -0.263588 -0.249430 0.183902 -0.026856 0.045605 -0.010880 0.109079 0.049115 0.096511 -0.009321 0.127809 0.040064 0.027498 0.220687 0.037885 -0.045141 -0.062959 0.00000 7.80302637e-03 4.32687871e-01 1.18097537e-01 1.92329616e+02 -3.55455321e+00 1.74782908e+02 6.65284667e-01 -3.62986003e-01 1.40769402e+02 -14.3516 -4.5285 0.0006 0.0007 0.0008 5.0690 18.1925 28.1841 33.6617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8861 27.8253 33.3552 36.6939 52.8342 60.9798 62.9759 81.0827 94.3546 99.9496 120.4807 138.9173 165.7931 171.6019 210.2473 223.7197 228.5656 238.9805 242.9592 259.8542 295.4605 329.7459 360.5717 379.4306 415.5851 438.9761 494.6536 518.7748 570.6640 622.4822 644.9961 707.4301 729.3828 747.6448 773.8430 784.2445 804.5889 831.5690 847.3745 853.2235 860.5828 885.0706 896.6137 910.3591 916.3688 922.4757 944.8371 985.3093 996.2901 1011.7168 1027.3512 1034.9704 1046.2343 1049.6033 1072.2528 1083.2166 1089.6920 1099.1495 1101.5077 1108.8404 1124.0392 1130.2718 1147.2625 1154.7054 1164.6689 1197.9888 1210.6543 1225.9116 1237.6275 1239.0459 1258.9194 1271.3649 1275.4607 1285.1230 1288.7541 1289.5531 1295.7626 1308.4277 1316.1439 1325.7516 1329.2671 1336.9490 1348.7110 1354.0732 1355.4284 1366.7271 1370.3650 1387.5368 1394.2106 1446.5871 1455.7775 1458.1294 1462.9890 1463.9834 1465.8804 1467.5080 1475.9595 1476.6874 1477.6491 1480.6748 1483.9358 1485.6984 1492.5192 1630.3847 2951.9504 2957.0991 2959.0737 2967.5434 2969.9527 2974.6162 2974.9764 2977.9116 2983.4199 2991.7097 2994.8502 2996.4286 3009.5940 3013.3761 3021.4081 3022.3354 3036.8483 3037.3935 3047.8540 3060.9897 3063.5022 3064.6024 3071.1357 3072.0959 3075.7650 3076.8306 3085.8752 3100.0741 3.8620 3.7479 3.4982 4.6088 2.5379 2.6101 1.9141 3.2652 2.8062 3.5539 2.5814 3.2451 2.3672 2.2463 2.2484 1.5897 2.3074 1.7925 1.6302 2.0074 3.5749 3.0978 2.6243 3.8754 2.8944 2.6606 3.0376 2.5394 2.0570 2.8292 3.9459 2.8029 1.2266 2.1338 1.4351 1.3709 2.8792 1.6863 2.1280 2.1897 2.4458 1.8766 1.7744 1.7710 1.6901 2.1765 1.5258 2.4166 2.5517 3.4522 1.8796 1.4600 2.1703 2.8876 2.2330 2.0938 2.5213 2.3583 2.5503 1.9004 2.0400 1.8639 2.5491 1.6579 1.4772 1.4695 1.4675 1.3323 1.1849 1.2711 1.2299 1.2436 1.2491 1.1750 1.2088 1.2248 1.0811 1.2364 1.3361 1.4244 1.3760 1.2954 1.3894 1.4204 1.4346 1.5049 1.5215 1.2155 1.2128 1.1027 1.0760 1.0862 1.0784 1.0808 1.0857 1.0825 1.0670 1.0443 1.0513 1.0905 1.0496 1.0892 1.0871 8.3930 1.0687 1.0583 1.0849 1.0595 1.0365 1.0598 1.0634 1.0359 1.0599 1.0607 1.0669 1.0936 1.0614 1.0889 1.0634 1.0954 1.0947 1.1021 1.1003 1.1021 1.0968 1.1000 1.0994 1.1003 1.0998 1.1004 1.1050 1.1076 0.0004 0.0017 0.0023 0.0037 0.0042 0.0057 0.0045 0.0126 0.0147 0.0209 0.0221 0.0369 0.0383 0.0390 0.0586 0.0469 0.0710 0.0603 0.0567 0.0799 0.1839 0.1985 0.2010 0.3287 0.2945 0.3021 0.4379 0.4027 0.3947 0.6459 0.9672 0.8265 0.3845 0.7027 0.5064 0.4968 1.0982 0.6871 0.9003 0.9392 1.0672 0.8661 0.8404 0.8648 0.8362 1.0913 0.8026 1.3823 1.4923 2.0819 1.1689 0.9214 1.3997 1.8743 1.5126 1.4475 1.7639 1.6786 1.8231 1.3767 1.5186 1.4029 1.9768 1.3024 1.1806 1.2426 1.2673 1.1797 1.0693 1.1498 1.1485 1.1844 1.1973 1.1433 1.1829 1.2000 1.0695 1.2471 1.3636 1.4751 1.4325 1.3642 1.4891 1.5344 1.5529 1.6562 1.6835 1.3788 1.3889 1.3596 1.3435 1.3607 1.3599 1.3648 1.3745 1.3735 1.3696 1.3417 1.3525 1.4086 1.3617 1.4165 1.4267 13.1446 5.4870 5.4524 5.5968 5.4972 5.3864 5.5249 5.5452 5.4122 5.5585 5.5933 5.6381 5.7853 5.6645 5.8255 5.7197 5.8954 5.9483 5.9907 6.0222 6.0840 6.0647 6.0867 6.1097 6.1185 6.1299 6.1377 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