Gaussian 09 GINC-KIMIK2064 CBGUSER 000282520 EM64L-G09RevD.01 31-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.12479999999988 0 1 AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s1s3;s2s4;s5s9;s6s10;s11;s11;s12;s12;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2943.inp" -scrdir="/scratch/" chk=000282520.chk nprocshared=4 mem=3GB #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 000282520 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 8 12 9 11 10 12 13 39 14 40 8 9 19 10 20 13 21 14 22 15 16 17 18 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4401 1.4559 1.4419 1.4578 1.4402 1.4536 1.4424 1.4485 1.4308 0.9798 1.4294 0.9784 1.5497 1.5436 1.1157 1.5445 1.1126 1.5383 1.1151 1.537 1.1192 1.5122 1.517 1.513 1.5173 1.1071 1.1034 1.1024 1.1109 1.0963 1.0962 1.1062 1.0974 1.0971 1.0969 1.0953 1.1061 1.0969 1.097 1.0968 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 13 14 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 13 4 4 4 8 8 14 1 1 1 3 3 15 2 2 2 4 4 17 5 5 5 9 9 23 6 6 6 10 10 25 11 11 11 27 27 28 11 11 11 30 30 31 12 12 12 33 33 34 12 12 12 36 36 37 1 2 3 4 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 11 12 39 40 8 9 19 9 19 19 7 10 20 10 20 20 7 13 21 13 21 21 8 14 22 14 22 22 3 15 16 15 16 16 4 17 18 17 18 18 9 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 111.2969 111.1372 110.7306 110.8693 110.5546 110.8069 110.5113 104.656 104.1765 114.6476 109.7811 112.436 110.4248 104.675 103.5833 114.7016 109.3368 113.4253 104.9202 108.0253 104.9196 112.7714 113.2216 112.2476 104.4739 108.0873 104.7932 114.3409 113.4562 110.874 105.4266 109.9641 107.6078 107.8168 109.7764 115.7682 105.3614 109.8886 107.4565 107.8214 110.1749 115.6615 109.736 103.4494 110.6524 112.2827 111.366 109.0891 110.2423 109.9345 103.1731 113.6345 110.1392 109.202 111.6098 111.3996 111.1707 108.308 106.8911 107.2409 111.353 110.9118 111.4707 107.7286 106.9496 108.2438 111.7397 111.0835 111.2235 107.3318 108.2709 106.9779 111.067 111.3699 111.2846 107.466 108.2815 107.1885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 12 12 12 8 8 8 11 11 11 9 9 9 12 12 12 10 10 10 39 39 39 40 40 40 1 1 1 9 9 9 19 19 19 1 1 1 8 8 8 19 19 19 2 2 2 7 7 7 20 20 20 3 3 3 7 7 7 21 21 21 4 4 4 8 8 8 22 22 22 1 1 1 3 3 3 16 16 16 1 1 1 3 3 3 15 15 15 2 2 2 4 4 4 18 18 18 2 2 2 4 4 4 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 7 7 7 11 11 11 8 8 8 12 12 12 9 9 9 11 11 11 10 10 10 12 12 12 13 13 13 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 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 8 9 19 3 15 16 7 10 20 4 17 18 7 13 21 1 15 16 8 14 22 2 17 18 9 23 24 10 25 26 2 10 20 2 10 20 2 10 20 3 13 21 3 13 21 3 13 21 4 14 22 4 14 22 4 14 22 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -112.2765 11.6465 129.8717 -1.9694 114.0034 -119.0875 -112.2285 11.7227 130.8046 -0.97 114.9366 -118.4425 16.4646 -104.0621 136.0209 -9.5916 -127.0252 106.0469 18.2533 -103.8949 137.8148 -11.3671 -128.6828 104.2511 68.1884 -171.8119 -55.1009 -63.6918 62.3425 178.7148 120.8783 2.9185 -125.7762 2.9169 -115.0429 116.2624 -124.764 117.2762 -11.4185 -16.7936 100.5389 -130.6382 104.4367 -138.2307 -9.4079 -129.2426 -11.9101 116.9128 -17.8511 100.0987 -131.3955 103.3162 -138.7339 -10.2282 -130.064 -12.1141 116.3916 175.238 60.7782 -61.8934 59.7547 -54.7051 -177.3767 -69.5708 175.9694 53.2978 -146.7002 89.3797 -33.4998 97.4296 -26.4905 -149.3699 -32.3683 -156.2884 80.8321 65.3972 -173.396 -53.8482 179.8546 -58.9387 60.6091 -56.7933 64.4135 -176.0387 47.0767 167.0363 -72.2722 -67.171 52.7886 173.48 170.5104 -69.53 51.1615 66.8843 -52.9477 -171.9893 -178.7721 61.3959 -57.6457 -54.9675 -174.7995 66.1588 177.1678 57.4247 -62.1133 62.8755 -56.8675 -176.4056 -59.69 -179.433 61.029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10819 LenP2D= 35304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.19D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00282 0.00327 0.00480 0.00537 0.00587 0.00624 0.00717 0.01004 0.01207 0.01269 0.01434 0.01636 0.03896 0.04057 0.04143 0.04224 0.04502 0.04839 0.04972 0.05012 0.05174 0.05271 0.05510 0.05685 0.05697 0.05706 0.05797 0.05825 0.05844 0.05880 0.05912 0.05941 0.06002 0.06523 0.07074 0.07377 0.07778 0.08384 0.09070 0.09232 0.09400 0.10544 0.11518 0.11858 0.13265 0.13860 0.14168 0.14527 0.14716 0.15163 0.15226 0.15872 0.15920 0.15993 0.16000 0.16000 0.16000 0.16006 0.16011 0.16021 0.16051 0.16083 0.16174 0.16307 0.17860 0.18680 0.19641 0.20627 0.21602 0.22164 0.22598 0.24252 0.26081 0.26835 0.28812 0.28993 0.30515 0.30775 0.31098 0.31506 0.31798 0.31949 0.32206 0.32332 0.32470 0.32898 0.33018 0.33077 0.33241 0.33416 0.33531 0.33744 0.33994 0.34010 0.34025 0.34031 0.34031 0.34086 0.34118 0.34169 0.34214 0.34325 0.34810 0.35952 0.37771 0.38362 0.38767 0.39190 0.40249 0.41119 0.42584 0.51348 0.51648 RFO step: Lambda=-4.80497940D-07. 1 2 3 0.00182398 0.00000152 0.00000000 0.00000102 0.00000013 0.00000013 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 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 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 2.79648 2.82416 2.79867 2.83146 2.79735 2.80781 2.80170 2.79776 2.78190 1.87284 2.77953 1.87270 2.97655 2.92571 2.08838 2.93315 2.09484 2.91413 2.08603 2.91743 2.08096 2.89277 2.90081 2.89376 2.90141 2.08187 2.09489 2.09756 2.08087 2.08610 2.08647 2.08206 2.08236 2.08599 2.08572 2.08646 2.08221 2.08645 2.08589 2.08237 2.08585 1.92469 1.91937 1.90065 1.90401 1.90345 1.91307 1.98278 1.82153 1.84882 2.01553 1.87275 1.91556 1.98547 1.82002 1.82992 2.02045 1.86749 1.93222 1.82437 1.95883 1.84845 1.97066 1.93458 1.92144 1.81018 1.95182 1.85906 1.98783 1.94398 1.90563 1.83473 1.92375 1.88955 1.88842 1.94596 1.97634 1.83223 1.92490 1.88724 1.88974 1.95051 1.97411 1.92080 1.82424 1.95385 1.94836 1.91181 1.90384 1.94114 1.93725 1.82822 1.94598 1.90198 1.90503 1.91771 1.91700 1.92551 1.89358 1.90221 1.90746 1.94058 1.92047 1.91346 1.89983 1.89083 1.89791 1.91885 1.92940 1.91417 1.90557 1.89200 1.90335 1.91920 1.93903 1.91611 1.89820 1.89772 1.89286 -1.95057 0.25947 2.28132 0.01026 2.04146 -2.07135 -1.93000 0.28690 2.31882 0.00353 2.03547 -2.08091 0.45320 -1.68849 2.49756 -0.29552 -2.35081 1.74800 0.48712 -1.66236 2.54020 -0.31464 -2.37060 1.72698 1.15427 -3.03458 -0.97623 -1.16211 1.01527 3.06900 2.09791 -0.01004 -2.17295 -0.00600 -2.11395 2.00632 -2.14792 2.02732 -0.13559 -0.42797 1.70599 -2.41208 1.76151 -2.38771 -0.22260 -2.40267 -0.26870 1.89641 -0.46305 1.66257 -2.45610 1.73196 -2.42561 -0.26110 -2.42243 -0.29681 1.86770 -3.03555 1.23023 -0.88032 1.19097 -0.82644 -2.93698 -0.98134 -2.99875 1.17389 -2.81374 1.29699 -0.80696 1.42421 -0.74825 -2.85220 -0.76084 -2.93329 1.24594 1.18008 -3.02138 -0.91762 -3.10573 -1.02400 1.07976 -0.93945 1.14228 -3.03715 1.03846 -3.13848 -1.05191 -0.97154 1.13470 -3.06191 -3.10608 -0.99984 1.08673 1.17552 -0.92959 -3.02891 -3.11193 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2.78205 1.87283 2.77936 1.87268 2.97667 2.92570 2.08839 2.93290 2.09489 2.91403 2.08596 2.91732 2.08096 2.89285 2.90101 2.89381 2.90158 2.08193 2.09483 2.09754 2.08087 2.08608 2.08650 2.08202 2.08239 2.08600 2.08566 2.08643 2.08222 2.08645 2.08590 2.08232 2.08581 1.92470 1.91939 1.90046 1.90377 1.90338 1.91307 1.98285 1.82138 1.84883 2.01565 1.87287 1.91536 1.98518 1.81993 1.83020 2.02057 1.86764 1.93205 1.82453 1.95794 1.84898 1.97067 1.93440 1.92180 1.81006 1.95196 1.85898 1.98813 1.94401 1.90536 1.83482 1.92408 1.88954 1.88866 1.94523 1.97641 1.83215 1.92474 1.88764 1.88942 1.95063 1.97415 1.92098 1.82436 1.95386 1.94813 1.91178 1.90378 1.94118 1.93724 1.82827 1.94621 1.90165 1.90503 1.91768 1.91660 1.92566 1.89360 1.90246 1.90745 1.94009 1.92012 1.91385 1.89993 1.89107 1.89804 1.91889 1.92931 1.91409 1.90577 1.89206 1.90324 1.91897 1.93901 1.91612 1.89830 1.89783 1.89292 -1.94962 0.26049 2.28207 0.00911 2.04081 -2.07169 -1.92884 0.28796 2.31976 0.00292 2.03437 -2.08181 0.45301 -1.68829 2.49748 -0.29470 -2.35054 1.74850 0.48780 -1.66205 2.54082 -0.31468 -2.37027 1.72742 1.15580 -3.03315 -0.97479 -1.16221 1.01548 3.06924 2.09834 -0.00934 -2.17224 -0.00551 -2.11319 2.00710 -2.14735 2.02816 -0.13474 -0.42853 1.70446 -2.41326 1.76100 -2.38920 -0.22374 -2.40308 -0.27009 1.89537 -0.46410 1.66178 -2.45701 1.73054 -2.42676 -0.26236 -2.42369 -0.29780 1.86659 -3.03658 1.22907 -0.88123 1.19035 -0.82720 -2.93750 -0.98202 -2.99957 1.17332 -2.81407 1.29648 -0.80739 1.42374 -0.74890 -2.85277 -0.76136 -2.93399 1.24532 1.18181 -3.01988 -0.91628 -3.10357 -1.02208 1.08151 -0.93800 1.14349 -3.03610 1.03716 -3.14021 -1.05345 -0.97254 1.13327 -3.06316 -3.10691 -1.00110 1.08566 1.17661 -0.92871 -3.02778 -3.11118 1.06669 -1.03239 -0.93966 -3.04497 1.13914 -3.13338 1.04751 -1.04619 1.14150 -0.96080 -3.05450 -0.99629 -3.09858 1.09090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000030 0.007753 0.001824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.341444e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 8 12 9 11 10 12 13 39 14 40 8 9 19 10 20 13 21 14 22 15 16 17 18 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4798 1.4945 1.481 1.4983 1.4803 1.4858 1.4826 1.4805 1.4721 0.9911 1.4709 0.991 1.5751 1.5482 1.1051 1.5522 1.1085 1.5421 1.1039 1.5438 1.1012 1.5308 1.535 1.5313 1.5354 1.1017 1.1086 1.11 1.1012 1.1039 1.1041 1.1018 1.1019 1.1039 1.1037 1.1041 1.1019 1.1041 1.1038 1.1019 1.1038 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 8 9 10 13 14 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 13 4 4 4 8 8 14 1 1 1 3 3 15 2 2 2 4 4 17 5 5 5 9 9 23 6 6 6 10 10 25 11 11 11 27 27 28 11 11 11 30 30 31 12 12 12 33 33 34 12 12 12 36 36 37 1 2 3 4 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 11 12 39 40 8 9 19 9 19 19 7 10 20 10 20 20 7 13 21 13 21 21 8 14 22 14 22 22 3 15 16 15 16 16 4 17 18 17 18 18 9 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 110.2766 109.972 108.899 109.0918 109.0598 109.6111 113.6051 104.3662 105.9294 115.4815 107.3005 109.7534 113.7589 104.2794 104.8467 115.7633 106.9991 110.7081 104.5286 112.2325 105.9083 112.9107 110.843 110.0904 103.7158 111.8309 106.5164 113.8945 111.3816 109.1848 105.1224 110.2225 108.2631 108.1982 111.4952 113.2358 104.9789 110.2884 108.131 108.2742 111.7562 113.1084 110.0535 104.5213 111.9472 111.6326 109.5388 109.082 111.219 110.9961 104.7493 111.4966 108.9757 109.1501 109.8767 109.8357 110.3234 108.4939 108.9884 109.2892 111.1868 110.0348 109.6334 108.8525 108.3366 108.7425 109.9422 110.5467 109.6739 109.181 108.4037 109.0541 109.9621 111.0984 109.7848 108.759 108.7313 108.4531 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 11 11 11 7 7 7 12 12 12 8 8 8 11 11 11 9 9 9 12 12 12 10 10 10 39 39 39 40 40 40 1 1 1 9 9 9 19 19 19 1 1 1 8 8 8 19 19 19 2 2 2 7 7 7 20 20 20 3 3 3 7 7 7 21 21 21 4 4 4 8 8 8 22 22 22 1 1 1 3 3 3 16 16 16 1 1 1 3 3 3 15 15 15 2 2 2 4 4 4 18 18 18 2 2 2 4 4 4 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 7 7 7 11 11 11 8 8 8 12 12 12 9 9 9 11 11 11 10 10 10 12 12 12 13 13 13 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 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 8 9 19 3 15 16 7 10 20 4 17 18 7 13 21 1 15 16 8 14 22 2 17 18 9 23 24 10 25 26 2 10 20 2 10 20 2 10 20 3 13 21 3 13 21 3 13 21 4 14 22 4 14 22 4 14 22 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -111.7592 14.8666 130.7102 0.5877 116.9669 -118.6794 -110.5807 16.4383 132.8584 0.2023 116.6239 -119.2273 25.9662 -96.7435 143.0995 -16.9319 -134.6913 100.1532 27.9102 -95.2463 145.5429 -18.0273 -135.8254 98.9488 66.135 -173.8687 -55.9338 -66.5838 58.1706 175.8409 120.2011 -0.5751 -124.501 -0.344 -121.1202 114.9539 -123.0667 116.1571 -7.7689 -24.5211 97.746 -138.2022 100.9269 -136.806 -12.7542 -137.6626 -15.3955 108.6564 -26.5307 95.2584 -140.7243 99.2338 -138.9771 -14.9599 -138.7949 -17.0058 107.0115 -173.924 70.4869 -50.4385 68.2377 -47.3513 -168.2767 -56.2265 -171.8155 67.259 -161.2154 74.3121 -46.2354 81.601 -42.8714 -163.4189 -43.593 -168.0654 71.3871 67.6138 -173.1122 -52.5756 -177.945 -58.6709 61.8657 -53.8262 65.4478 -174.0156 59.4993 -179.8219 -60.2699 -55.665 65.0138 -175.4343 -177.9655 -57.2867 62.2653 67.3522 -53.2615 -173.5439 -178.3003 61.086 -59.1964 -53.8769 -174.4907 65.2269 -179.5156 60.0286 -59.9283 65.4283 -55.0274 -174.9844 -57.0756 -177.5314 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.12479999999988 AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s1s3;s2s4;s5s9;s6s10;s11;s11;s12;s12;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.472287 0.000000 2.314797 3.477675 0.000000 3.460749 2.311253 3.951045 0.000000 4.043656 4.144033 3.667634 5.970427 0.000000 4.184238 4.454576 6.097215 3.591582 6.882679 0.000000 1.440075 2.457729 2.366775 3.369640 2.960963 4.286401 0.000000 2.457505 1.441946 3.384536 2.362136 3.956214 3.374243 1.549704 0.000000 2.362519 2.698068 1.440157 3.946476 2.428983 5.717801 1.543634 2.603774 0.000000 2.701184 2.364966 3.968290 1.442426 5.398748 2.434243 2.605283 1.544493 3.696375 0.000000 1.455861 3.995355 1.453584 3.816447 4.438933 5.382214 2.390876 3.427640 2.380961 3.578297 0.000000 3.993942 1.457778 3.838363 1.448466 5.437068 4.604385 3.426975 2.391719 3.575320 2.380592 4.227235 0.000000 3.308004 4.006458 2.410711 5.465470 1.430759 6.832514 2.566597 3.838489 1.538316 5.069549 3.295857 5.043336 0.000000 4.017426 3.325656 5.490539 2.412351 6.458835 1.429361 3.858877 2.589313 5.084069 1.536966 5.045720 3.293664 6.364866 0.000000 2.430993 4.291633 2.396847 3.312600 5.773886 5.337265 3.405605 3.902516 3.479665 3.491930 1.512222 3.996929 4.645541 4.891696 0.000000 2.399367 5.394878 2.430300 5.299098 4.823750 6.395736 3.423453 4.714713 3.323963 4.924386 1.516994 5.735724 3.621506 6.302627 2.565669 0.000000 4.306374 2.432089 3.348051 2.393483 5.595289 5.869472 3.912787 3.414542 3.497311 3.492935 4.015488 1.513026 4.907727 4.648640 3.649970 5.452030 0.000000 5.389002 2.398808 5.322682 2.432308 6.475308 5.028688 4.710536 3.417179 4.922948 3.311816 5.734438 1.517278 6.300659 3.602738 5.432593 7.243141 2.565089 0.000000 2.026191 3.233128 3.208147 4.320129 2.583362 4.459260 1.115653 2.194653 2.223064 3.322645 3.149298 4.382381 2.606011 4.297945 4.327650 3.809429 4.974847 5.529895 0.000000 3.232122 2.017607 4.321497 3.215339 3.989712 3.278417 2.186638 1.112628 3.307157 2.233773 4.378631 3.147777 4.254036 2.659629 4.965470 5.530413 4.326876 3.801585 2.305169 0.000000 3.219055 2.149642 2.035774 3.749606 2.807120 5.989640 2.232393 2.664734 1.115082 3.799519 3.184789 2.990374 2.215563 5.118955 3.951806 4.291806 2.812535 4.201319 2.978894 3.341270 0.000000 2.160004 3.231314 3.782925 2.039027 5.630705 2.535627 2.673610 2.239248 3.811488 1.119211 3.003749 3.195248 5.115364 2.200171 2.823890 4.207373 3.982894 4.288852 3.362079 2.990735 4.177131 0.000000 3.165597 4.757782 2.707963 5.935732 2.002389 6.913591 2.814483 4.293720 2.209887 5.378595 3.168030 5.752374 1.107096 6.658786 4.650934 3.056005 5.657377 7.083788 2.628925 4.695284 3.144786 5.214914 0.000000 4.178548 4.599433 2.701513 6.073427 2.092409 7.809798 3.527620 4.695472 2.195609 5.888159 3.840010 5.502870 1.103400 7.241584 5.073786 4.062378 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6.020889 1.777285 0.000000 2.659607 3.558677 2.670414 2.282886 5.846805 4.819018 3.301682 3.354412 3.473148 2.766697 2.172297 3.018898 4.865348 4.141494 1.106234 3.514752 2.789946 4.393019 4.338969 4.445303 3.678581 2.347753 5.080848 5.323962 4.920211 4.288341 1.769325 1.773220 0.000000 2.567830 5.545554 2.762453 5.823270 4.176380 6.585169 3.317486 4.783850 3.236062 5.258288 2.172059 6.143183 3.111539 6.575059 3.502896 1.097390 5.980383 7.621536 3.394775 5.431703 4.310676 4.636978 2.292320 3.641246 7.155673 7.290535 3.791338 3.905052 4.326650 0.000000 3.356355 5.974667 2.643416 5.897206 5.273827 7.378292 4.231020 5.504088 3.770141 5.736618 2.166303 6.212040 3.936428 7.178492 2.917698 1.097068 5.665899 7.728435 4.690316 6.378255 4.617595 5.068504 3.439256 4.083782 7.862330 7.690717 3.300035 2.812416 3.917300 1.772294 0.000000 2.769357 6.048324 3.390752 5.621442 5.717922 6.299023 4.043706 5.207993 4.251707 5.156372 2.173165 6.292487 4.616216 6.403918 2.790754 1.096917 6.118115 7.770048 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2.696019 6.155020 3.444020 5.697238 5.706532 6.619265 3.990882 5.241297 4.187075 5.313131 2.170965 6.431911 4.478669 6.608679 2.827971 1.103715 6.349935 7.922114 4.304857 5.958328 5.204953 4.490119 3.833017 4.859773 7.425749 7.026052 2.583324 3.264346 3.796220 1.788209 1.794335 0.000000 5.287907 2.796687 3.982781 3.405529 5.819540 6.755199 4.626822 4.075527 4.060657 4.451355 4.988569 2.171936 5.332421 5.458013 4.864494 6.364994 1.104109 2.765116 5.572097 4.854636 3.214607 5.141695 6.214661 5.405892 5.279208 5.788033 5.862106 4.920767 4.127781 6.708820 6.526807 7.148273 0.000000 3.793997 2.691973 2.445064 2.704351 5.238162 6.121448 3.511988 3.390687 2.980606 3.644520 3.272139 2.177931 4.388357 4.994162 3.092063 4.655893 1.101856 3.508971 4.579440 4.411384 2.577247 3.999502 5.066029 4.527659 5.172844 5.336800 4.127531 3.178987 2.483354 5.128312 4.816811 5.401668 1.797932 0.000000 5.125790 3.439263 4.183066 2.676614 6.865470 6.425777 4.923264 4.321415 4.687478 4.074004 4.730751 2.168499 6.140514 5.079140 4.072591 6.156179 1.104104 2.850054 5.989202 5.266994 4.181273 4.562151 6.815914 6.302459 5.169915 5.099852 4.912114 4.097413 3.171820 6.766549 6.274808 6.748896 1.791043 1.796512 0.000000 6.155057 3.422819 5.960117 2.799474 7.645767 5.543842 5.642602 4.367727 5.905894 3.901965 6.368410 2.175522 7.362607 4.076615 5.878067 7.901334 2.790664 1.103807 6.497007 4.893677 5.273980 4.776186 8.056814 7.791321 3.736264 3.959222 6.511330 6.268482 4.806175 8.390441 8.297697 8.354682 3.061353 3.821674 2.635956 0.000000 5.678676 2.715466 5.957769 2.735229 6.867435 4.256917 4.937981 3.427363 5.511779 3.134436 6.288263 2.188534 6.858085 2.893170 6.131512 7.791740 3.514283 1.101945 5.563893 3.595156 4.941220 4.187771 7.493111 7.487024 2.199931 3.095914 6.698901 6.768054 5.123576 8.113063 8.396238 8.189482 3.794490 4.347015 3.833150 1.793039 0.000000 6.144493 2.695559 5.719222 3.443174 6.592803 5.791225 5.241429 3.993205 5.303027 4.178753 6.438686 2.173238 6.575677 4.436062 6.354328 7.929911 2.830558 1.103786 5.956247 4.307927 4.455001 5.204647 7.409874 6.976447 3.803126 4.735837 7.146408 6.758004 5.402775 8.199124 8.370040 8.536009 2.587053 3.802541 3.262590 1.794224 1.789586 0.000000 4.737272 4.052845 4.024124 6.097416 0.991066 7.030605 3.492602 4.161778 2.698398 5.685869 5.026198 5.383600 2.025389 6.657764 6.289993 5.566549 5.518047 6.325845 3.292935 4.143149 2.509139 6.076285 2.880031 2.395860 6.496391 7.641616 7.114029 6.695010 6.271020 4.950140 6.096598 6.416471 5.355159 5.067243 6.606690 7.304615 6.576683 6.088282 0.000000 4.191651 4.183905 6.052291 4.145376 6.043954 0.990989 3.840376 3.005577 5.323370 2.730389 5.601814 4.784424 6.179454 2.030752 5.991799 6.588637 6.150675 5.214687 3.673430 2.450807 5.569074 2.915599 6.172170 7.228005 2.402117 2.886268 6.040203 7.056757 5.501864 6.654987 7.598497 6.526136 6.814153 6.197413 6.724195 5.936839 4.514418 5.893557 6.370470 0.000000 0.5172515 0.3011561 0.2968812 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= 218 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10760 LenP2D= 34844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.47D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 220 220 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -920.223208179730 -920.325782479685 -0.102574299955 -920.592611187863 -0.266828708179 -920.609418728265 -0.016807540401 -920.613609296069 -0.004190567804 -920.613650796897 -0.000041500829 -920.613667321682 -0.000016524785 -920.613740085445 -0.000072763763 -920.613741541498 -0.000001456053 -920.613741435205 0.000000106293 -920.613741685701 -0.000000250495 -920.613741688898 -0.000000003197 -920.613741689667 -0.000000000769 -920.613741689699 -0.000000000032 -920.613741689715 -0.000000000015 -920.613741690 15 9.174062876465e+02 -5.362169848237e+03 1.920997276065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.33668398e-01 9.45243108e-01 7.96683461e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001422283 -0.022077939 -0.002980789 -0.002013390 0.021377336 -0.005057473 0.003142240 0.006676827 0.023869697 -0.001173937 -0.003113143 0.023848425 -0.001479749 0.005665093 -0.026879554 -0.004802091 -0.024790589 -0.011342347 0.001779724 -0.000155752 -0.018217060 0.002313354 0.000475287 -0.013836050 0.010330165 0.012015852 -0.004892327 -0.008770525 -0.012227758 -0.003456759 0.005849733 -0.006504350 0.004704007 -0.006399587 0.006807252 0.005024044 0.002613753 -0.005313751 0.002039600 -0.005407270 -0.003191221 0.008038561 -0.010781839 -0.002994451 0.009500743 0.009222043 -0.007097002 0.002694068 0.010228827 0.002513709 0.009605031 -0.008745831 0.006334398 0.002894058 -0.002669958 0.009091845 0.004785755 0.001222116 -0.008201379 0.001472813 0.003555488 -0.005054725 -0.010662332 -0.006548906 0.007198742 -0.011473349 -0.002687870 0.000232501 0.006032105 0.001199415 -0.000835024 0.006543350 -0.000970090 0.008815312 0.000446700 0.005874474 0.005882990 -0.000695028 0.001785977 -0.005858770 -0.000834552 0.004907049 0.000592461 0.003510049 0.003038142 -0.000873879 -0.001291999 -0.000077023 0.002636439 -0.003600932 0.001176350 0.001200894 0.004820046 -0.002115681 -0.004563526 0.000872126 -0.001624461 0.006538573 -0.000768000 -0.002765723 0.000878499 -0.001354484 -0.004664113 -0.000535249 0.003003535 -0.001156737 -0.000700442 0.004939249 -0.000074329 -0.003525710 -0.004100081 0.002300011 0.004658532 0.000294721 -0.003729797 0.007867168 0.000242985 0.006697760 0.000154952 -0.007738550 0.026879554 0.007695466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.635940367756 -920.635978865197 -0.000038497441 -920.635977093797 0.000001771400 -920.635979937833 -0.000002844036 -920.635979952715 -0.000000014882 -920.635979958336 -0.000000005621 -920.635979958653 -0.000000000317 -920.635979958664 -0.000000000011 -920.635979959 8 9.163523968569e+02 -5.295537262964e+03 1.888411742077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.776081 -18.775728 -18.775719 -18.772719 -18.771959 -18.767390 -10.009939 -10.008268 -9.968625 -9.963724 -9.960036 -9.956892 -9.951756 -9.948067 -9.892116 -9.890311 -9.884935 -9.881934 -0.989837 -0.982209 -0.937636 -0.932890 -0.901555 -0.899945 -0.751977 -0.729405 -0.673905 -0.672931 -0.647972 -0.630791 -0.628033 -0.593873 -0.562332 -0.547223 -0.524075 -0.512579 -0.475263 -0.463824 -0.452704 -0.447419 -0.437471 -0.430868 -0.412686 -0.408729 -0.402303 -0.391384 -0.387175 -0.379024 -0.376390 -0.370268 -0.353526 -0.350820 -0.348415 -0.345475 -0.340404 -0.336195 -0.332360 -0.320847 -0.317127 -0.302519 -0.300202 -0.288660 -0.287063 -0.278732 -0.274038 -0.244417 -0.242395 -0.234794 -0.215617 -0.212231 -0.203344 0.003572 0.015504 0.036955 0.042094 0.055532 0.064638 0.083786 0.092380 0.096656 0.101286 0.102479 0.111699 0.114819 0.117830 0.119545 0.121487 0.125548 0.130270 0.133028 0.145594 0.152264 0.156744 0.157642 0.166401 0.169292 0.171816 0.176015 0.182384 0.190608 0.194247 0.197603 0.198029 0.204103 0.207133 0.211706 0.224588 0.230410 0.235700 0.238107 0.248332 0.261189 0.273341 0.273953 0.280210 0.286979 0.295487 0.308027 0.311670 0.318262 0.327331 0.335068 0.349956 0.354342 0.364619 0.370760 0.374955 0.377500 0.382843 0.387481 0.391771 0.406194 0.408048 0.413963 0.414245 0.423304 0.436978 0.448617 0.451747 0.473368 0.485234 0.497905 0.503463 0.568447 0.616000 0.621791 0.635525 0.646141 0.654324 0.677047 0.682602 0.701903 0.755269 0.772172 0.803348 0.812041 0.822294 0.830266 0.834012 0.852963 0.857378 0.877912 0.889967 0.899801 0.916174 0.932805 0.965314 0.968081 0.973063 0.989637 1.004137 1.006842 1.023004 1.025911 1.034941 1.056095 1.062145 1.068909 1.071083 1.085035 1.101462 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 1.13242 0.85929 0.94424 0.93442 1.25706 1.08886 1.05672 0.42229 0.35307 0.25177 1.13242 0.85929 0.94455 0.93240 1.26156 1.07665 1.06278 0.42776 0.34528 0.26233 1.13243 0.85929 0.94541 0.93310 1.33836 0.99286 1.06895 0.48218 0.22177 0.31832 1.13243 0.85929 0.94528 0.93523 1.34297 0.97876 1.07890 0.48329 0.20442 0.33012 1.13237 0.85948 0.94803 0.90837 1.29755 1.05425 1.07866 0.50072 0.26835 0.38505 1.13238 0.85946 0.94896 0.90714 1.24401 1.13779 1.04748 0.45201 0.41956 0.27756 1.17447 0.81392 0.74384 0.57391 0.88862 0.74655 0.90723 0.05573 0.05466 0.13341 1.17449 0.81391 0.74334 0.58724 0.89477 0.73666 0.90487 0.07256 0.05963 0.14665 1.17447 0.81393 0.74942 0.55202 0.89845 0.92870 0.72116 0.05626 0.18160 0.05071 1.17447 0.81393 0.74973 0.55574 0.89838 0.92852 0.72078 0.05425 0.17348 0.03661 1.17474 0.81379 0.77701 0.41545 0.87891 0.71801 0.80196 0.04582 0.01106 0.00554 1.17474 0.81379 0.77659 0.41412 0.88198 0.73175 0.78650 0.04748 0.00251 0.01161 1.17443 0.81414 0.74430 0.63326 0.90490 0.91102 0.76669 0.11996 0.22021 0.09269 1.17442 0.81415 0.74482 0.63111 0.91275 0.85501 0.81655 0.13405 0.14990 0.14985 1.17420 0.81424 0.72582 0.70934 0.92785 0.92623 0.87687 0.20877 0.20687 0.14817 1.17423 0.81425 0.72906 0.68421 0.87098 0.91928 0.93079 0.13791 0.19799 0.22013 1.17420 0.81424 0.72561 0.71034 0.92726 0.92152 0.88196 0.21089 0.20219 0.15498 1.17423 0.81425 0.72888 0.68497 0.87072 0.91895 0.93150 0.13746 0.19672 0.22189 0.51582 0.24060 0.51817 0.27285 0.51157 0.21471 0.50895 0.19113 0.51737 0.25876 0.51287 0.26786 0.51600 0.28771 0.51388 0.24344 0.50795 0.27822 0.50727 0.27547 0.50556 0.20953 0.51183 0.26616 0.50774 0.27314 0.50724 0.26554 0.50832 0.28204 0.50569 0.20839 0.50707 0.27177 0.50766 0.27131 0.51179 0.26447 0.50752 0.26912 0.48859 0.16878 0.49081 0.17500 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 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.300139 -0.305033 -0.292677 -0.290701 -0.432827 -0.426343 -0.092344 -0.134112 -0.126725 -0.105899 0.357712 0.358922 -0.381595 -0.382622 -0.718356 -0.678822 -0.723184 -0.679572 0.243579 0.208980 0.273715 0.299922 0.223870 0.219274 0.196294 0.242677 0.213830 0.217257 0.284910 0.222008 0.219116 0.227218 0.209645 0.285926 0.221159 0.221026 0.223731 0.223361 0.342625 0.334196 0.00000 2.20462942e-01 9.48000110e-01 2.65994501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5604 2.4096 0.6761 2.5646 -110.4436 -110.1302 -110.9033 -8.3685 2.3466 -2.9997 0.0488 0.3621 -0.4109 -8.3685 2.3466 -2.9997 7.3383 55.9072 22.6361 31.1907 23.1644 33.7639 -20.0948 0.1507 21.1259 5.1770 -3230.8055 -1359.6055 -1321.6841 -41.0715 -11.4527 41.5216 -90.7814 89.2929 39.4010 -802.4909 -852.5103 -463.7052 -34.8952 -64.0102 -47.0352 0 -920.63598 7.157E-9 4.714E-5 0.0362682,0.2692369,-0.305505,-6.2217603,1.7446638,-2.2301727 C01 [X(C12H22O6)] 0.2204629 0.9480001 0.2659945 @ 0.000071907 0.000070835 -0.000025664 0.000055924 -0.000053478 0.000040981 0.000141527 0.000129338 -0.000002706 0.000062283 -0.000096696 0.000152523 -0.000034704 0.000012309 -0.000065394 0.000006910 0.000046540 0.000016222 -0.000046542 0.000003316 0.000053484 -0.000039246 -0.000021283 0.000052006 -0.000048402 -0.000014823 0.000028722 0.000000328 0.000035604 -0.000143262 -0.000182845 -0.000104012 -0.000017488 -0.000025109 0.000116218 -0.000120667 0.000016755 0.000008298 0.000121620 0.000043140 -0.000016221 -0.000069408 -0.000064280 -0.000040208 -0.000001781 0.000059801 -0.000072855 -0.000017218 0.000018419 0.000015020 -0.000008619 -0.000049781 0.000042906 -0.000007228 -0.000002694 0.000016791 -0.000011962 0.000003790 -0.000011857 -0.000030470 -0.000016769 -0.000012163 -0.000023969 -0.000041966 -0.000001071 0.000004701 0.000016194 -0.000020612 0.000011286 -0.000023642 -0.000012591 0.000022160 -0.000007240 -0.000018628 0.000006069 0.000017269 -0.000000080 -0.000000166 0.000022984 -0.000000930 0.000003269 0.000014721 0.000015833 -0.000004689 0.000002204 -0.000008962 -0.000002071 -0.000019625 0.000034816 -0.000030596 -0.000019559 0.000022225 0.000015940 0.000012681 0.000009192 0.000011139 -0.000013088 -0.000012368 0.000009129 0.000010646 -0.000028935 -0.000007391 -0.000000835 -0.000022316 0.000003909 0.000009246 -0.000014491 0.000012454 0.000009498 0.000017472 0.000009990 0.000005778 -0.000008640 0.000002428 0.000035075 -0.000003189 0.000010423 -0.000000754 -0.000000303 0.000002293 240.12479999999988 AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s1s3;s2s4;s5s9;s6s10;s11;s11;s12;s12;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000282520 EM64L-G09RevD.01 31-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H22O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.12479999999988 0 1 AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s1s3;s2s4;s5s9;s6s10;s11;s11;s12;s12;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26268.inp" -scrdir="/scratch/" chk=000282520-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 000282520 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000236 0.000070 0.028592 0.007944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.146615e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.1370775602 224 520 224 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 40 40 40 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 0 240.12479999999988 AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s1s3;s2s4;s5s9;s6s10;s11;s11;s12;s12;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.628642 0.000000 2.366382 3.541278 0.000000 3.508594 2.362978 3.947061 0.000000 4.186123 4.274808 3.788746 6.090574 0.000000 4.367510 4.341420 6.222588 3.775074 6.735098 0.000000 1.479835 2.560085 2.395439 3.382595 3.082862 4.226107 0.000000 2.556887 1.480994 3.404878 2.387165 4.043027 3.262212 1.575124 0.000000 2.392454 2.838199 1.480294 4.030701 2.470224 5.693231 1.548221 2.641270 0.000000 2.842689 2.395100 4.066991 1.482596 5.518104 2.488098 2.648685 1.552158 3.798556 0.000000 1.494483 4.149157 1.485829 3.888256 4.562908 5.677574 2.440544 3.529518 2.413250 3.770229 0.000000 4.130731 1.498344 3.902903 1.480513 5.606921 4.625330 3.520197 2.440134 3.747225 2.413690 4.375540 0.000000 3.309156 4.150792 2.509330 5.545702 1.472115 6.715267 2.575638 3.869338 1.542089 5.147876 3.310907 5.225402 0.000000 4.182710 3.299907 5.587127 2.506763 6.526345 1.470866 3.900996 2.594973 5.160705 1.543840 5.261000 3.291560 6.406277 0.000000 2.481609 4.519555 2.443701 3.466428 5.946773 5.809932 3.497471 4.073440 3.593170 3.768263 1.530789 4.221684 4.725529 5.208183 0.000000 2.455138 5.559327 2.497105 5.394800 4.929590 6.743701 3.490856 4.835031 3.331101 5.142361 1.535044 5.899485 3.590298 6.558033 2.560033 0.000000 4.498792 2.486187 3.471662 2.441029 5.806607 6.002384 4.058571 3.495623 3.735659 3.602860 4.219362 1.531313 5.170984 4.714090 3.920561 5.669761 0.000000 5.543759 2.456453 5.411118 2.496870 6.679149 4.976699 4.832213 3.494300 5.126195 3.322926 5.899743 1.535363 6.523882 3.550499 5.668656 7.425167 2.558858 0.000000 2.075785 3.280776 3.255262 4.309697 2.689520 4.279419 1.105120 2.176606 2.185132 3.319031 3.214456 4.435731 2.571270 4.285521 4.419090 3.910349 5.089322 5.608514 0.000000 3.286348 2.064837 4.322890 3.266063 4.026857 2.975792 2.175051 1.108543 3.302732 2.203388 4.444997 3.219933 4.230147 2.621179 5.110687 5.608093 4.416320 3.923827 2.232466 0.000000 3.263750 2.268872 2.074995 3.896408 2.697945 5.912725 2.198118 2.661197 1.103878 3.901283 3.258237 3.217049 2.183131 5.172578 4.155720 4.324387 3.128767 4.456708 2.861716 3.286494 0.000000 2.299429 3.281349 3.966541 2.083028 5.746230 2.615385 2.685816 2.206382 3.930505 1.101197 3.275532 3.271985 5.194540 2.171039 3.201219 4.503096 4.190651 4.320009 3.313285 2.872410 4.306890 0.000000 3.111802 4.847128 2.877593 5.957699 2.047953 6.728200 2.758782 4.254248 2.200982 5.389760 3.203259 5.884943 1.101675 6.626029 4.724184 3.084104 5.912300 7.239999 2.520539 4.572070 3.105168 5.229145 0.000000 4.106137 4.781532 2.694612 6.155177 2.148471 7.718483 3.517217 4.740982 2.179548 5.970971 3.730100 5.716564 1.108567 7.301249 5.044899 3.851009 5.374383 7.016628 3.659369 5.193516 2.565591 6.025836 1.800316 0.000000 4.856370 3.086318 5.983085 2.907175 6.506184 2.136695 4.255305 2.754093 5.374467 2.207126 5.906433 3.201597 6.582086 1.109981 5.950219 7.255281 4.725929 3.073977 4.583265 2.527649 5.184152 3.097994 6.938930 7.456145 0.000000 4.816131 4.048861 6.171218 2.648433 7.521271 2.049553 4.759781 3.512095 5.956505 2.168303 5.745105 3.646249 7.285924 1.101150 5.402831 7.055335 4.971195 3.728359 5.247616 3.692325 5.959003 2.568914 7.493990 8.128957 1.801803 0.000000 2.793737 5.303422 3.408309 3.973330 6.669382 5.776576 4.077020 4.637793 4.444269 4.086844 2.170493 4.985530 5.475251 5.369872 1.103916 2.765405 4.861580 6.357540 4.863107 5.594451 5.109141 3.274917 5.289854 5.873547 6.254569 5.450760 0.000000 3.435628 5.150247 2.675999 4.183380 6.419946 6.870241 4.323005 4.939432 4.064521 4.722109 2.170118 4.738072 5.093938 6.175250 1.104114 2.855902 4.078662 6.159072 5.264557 6.008624 4.528608 4.255183 5.159101 5.179471 6.854110 6.321443 1.791912 0.000000 2.679214 3.811538 2.708680 2.441547 6.051022 5.227228 3.387996 3.524869 3.626090 3.012569 2.174579 3.272782 4.990182 4.417781 1.101777 3.507356 3.090491 4.652544 4.412417 4.601548 3.949459 2.647351 5.164393 5.383315 5.104419 4.538496 1.795560 1.799078 0.000000 2.712468 5.691500 2.739300 5.937447 4.212997 6.965901 3.420719 4.934788 3.152133 5.519620 2.189357 6.287270 2.945635 6.886236 3.515733 1.101936 6.133499 7.792595 3.570822 5.551823 4.211507 4.974346 2.217681 3.231814 7.495314 7.520088 3.793333 3.840881 4.344873 0.000000 3.421260 6.176712 2.795645 5.952755 5.547474 7.704029 4.364445 5.649902 3.906795 5.930017 2.176208 6.375933 4.113503 7.399859 2.795235 1.103858 5.887589 7.908638 4.876036 6.498886 4.778800 5.331638 3.726963 4.083962 8.078879 7.828390 3.065628 2.646175 3.825924 1.794120 0.000000 2.696019 6.155020 3.444019 5.697237 5.706532 6.619265 3.990881 5.241297 4.187075 5.313131 2.170964 6.431911 4.478669 6.608678 2.827971 1.103715 6.349936 7.922113 4.304858 5.958327 5.204953 4.490119 3.833018 4.859773 7.425749 7.026052 2.583323 3.264346 3.796219 1.788209 1.794335 0.000000 5.287907 2.796687 3.982781 3.405530 5.819540 6.755199 4.626822 4.075528 4.060657 4.451355 4.988569 2.171936 5.332422 5.458014 4.864494 6.364994 1.104108 2.765116 5.572097 4.854636 3.214606 5.141695 6.214661 5.405892 5.279209 5.788034 5.862106 4.920766 4.127781 6.708820 6.526806 7.148272 0.000000 3.793997 2.691973 2.445064 2.704352 5.238162 6.121448 3.511987 3.390687 2.980606 3.644520 3.272139 2.177931 4.388357 4.994162 3.092062 4.655892 1.101857 3.508970 4.579439 4.411383 2.577246 3.999503 5.066029 4.527658 5.172844 5.336801 4.127531 3.178986 2.483355 5.128311 4.816810 5.401667 1.797932 0.000000 5.125790 3.439262 4.183066 2.676614 6.865470 6.425777 4.923264 4.321415 4.687478 4.074004 4.730752 2.168499 6.140514 5.079139 4.072591 6.156179 1.104104 2.850053 5.989201 5.266993 4.181273 4.562151 6.815914 6.302458 5.169915 5.099851 4.912114 4.097413 3.171821 6.766549 6.274808 6.748896 1.791043 1.796512 0.000000 6.155056 3.422818 5.960117 2.799473 7.645766 5.543842 5.642602 4.367727 5.905893 3.901964 6.368410 2.175522 7.362607 4.076615 5.878066 7.901334 2.790663 1.103807 6.497006 4.893676 5.273979 4.776186 8.056813 7.791320 3.736264 3.959222 6.511329 6.268481 4.806174 8.390441 8.297697 8.354682 3.061353 3.821674 2.635955 0.000000 5.678675 2.715466 5.957770 2.735229 6.867435 4.256917 4.937982 3.427363 5.511780 3.134435 6.288263 2.188534 6.858086 2.893170 6.131512 7.791740 3.514283 1.101946 5.563893 3.595156 4.941220 4.187771 7.493111 7.487024 2.199931 3.095914 6.698901 6.768054 5.123576 8.113063 8.396238 8.189481 3.794491 4.347015 3.833150 1.793039 0.000000 6.144493 2.695559 5.719223 3.443174 6.592804 5.791225 5.241429 3.993204 5.303027 4.178752 6.438687 2.173238 6.575678 4.436062 6.354328 7.929912 2.830558 1.103785 5.956246 4.307927 4.455001 5.204647 7.409874 6.976447 3.803126 4.735837 7.146408 6.758004 5.402775 8.199124 8.370040 8.536008 2.587054 3.802541 3.262589 1.794224 1.789586 0.000000 4.737272 4.052845 4.024124 6.097416 0.991066 7.030605 3.492601 4.161778 2.698398 5.685869 5.026199 5.383600 2.025389 6.657764 6.289993 5.566550 5.518047 6.325844 3.292935 4.143149 2.509139 6.076285 2.880031 2.395860 6.496391 7.641616 7.114029 6.695010 6.271019 4.950140 6.096598 6.416471 5.355159 5.067243 6.606689 7.304615 6.576683 6.088282 0.000000 4.191651 4.183906 6.052292 4.145377 6.043955 0.990989 3.840377 3.005578 5.323371 2.730390 5.601814 4.784425 6.179455 2.030753 5.991800 6.588638 6.150675 5.214688 3.673431 2.450808 5.569075 2.915599 6.172171 7.228005 2.402117 2.886268 6.040204 7.056758 5.501865 6.654988 7.598497 6.526137 6.814154 6.197413 6.724195 5.936839 4.514418 5.893557 6.370471 0.000000 C12H22O6 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 0 240.12479999999988 AuxInfo=1/0/N:15,16,17,18,13,14,9,10,7,8,11,12,5,6,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:40OOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s1s3;s2s4;s5s9;s6s10;s11;s11;s12;s12;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5172514 0.3011561 0.2968811 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= 11628 NPrTT= 58414 LenC2= 10760 LenP2D= 34844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.47D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -920.260711141535 -920.351332726644 -0.090621585109 -920.610216359696 -0.258883633051 -920.631023510677 -0.020807150981 -920.635543725302 -0.004520214624 -920.635684972353 -0.000141247051 -920.635702477953 -0.000017505599 -920.635704601804 -0.000002123851 -920.635943202815 -0.000238601011 -920.635945045690 -0.000001842875 -920.635944967953 0.000000077737 -920.635945129811 -0.000000161858 -920.635945137517 -0.000000007706 -920.635945138288 -0.000000000770 -920.635945138368 -0.000000000080 -920.635945138367 0.000000000001 -920.635945138 16 9.163525747744e+02 -5.295537421115e+03 1.888411823643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239456. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.35D+02 2.21D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.85D+01 7.20D-01. 120 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 8.12D-02 2.76D-02. 120 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.71D-05 3.01D-04. 66 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.22D-09 3.91D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.01D-13 2.03D-08. 1 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.32D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 550 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.231 6.664 143.026 -0.626 -0.143 143.624 210.782 5.869 239.486 -1.680 -1.096 241.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3517.200S 2018-03-31T01:15:25.000+02:00 -18.77607 -18.77572 -18.77570 -18.77272 -18.77196 -18.76739 -10.00994 -10.00827 -9.96862 -9.96373 -9.96003 -9.95689 -9.95176 -9.94807 -9.89212 -9.89031 -9.88493 -9.88194 -0.98983 -0.98221 -0.93764 -0.93289 -0.90155 -0.89994 -0.75198 -0.72940 -0.67390 -0.67293 -0.64797 -0.63079 -0.62803 -0.59387 -0.56233 -0.54722 -0.52407 -0.51258 -0.47526 -0.46383 -0.45270 -0.44741 -0.43747 -0.43087 -0.41268 -0.40873 -0.40230 -0.39138 -0.38718 -0.37902 -0.37639 -0.37027 -0.35353 -0.35082 -0.34842 -0.34547 -0.34040 -0.33619 -0.33236 -0.32085 -0.31713 -0.30252 -0.30020 -0.28866 -0.28706 -0.27873 -0.27403 -0.24441 -0.24239 -0.23479 -0.21561 -0.21223 -0.20334 0.00356 0.01549 0.03695 0.04209 0.05554 0.06464 0.08378 0.09238 0.09666 0.10128 0.10248 0.11170 0.11482 0.11784 0.11954 0.12149 0.12555 0.13027 0.13303 0.14559 0.15226 0.15674 0.15764 0.16640 0.16929 0.17182 0.17602 0.18238 0.19061 0.19425 0.19760 0.19802 0.20411 0.20714 0.21171 0.22459 0.23041 0.23570 0.23811 0.24834 0.26119 0.27333 0.27396 0.28021 0.28698 0.29549 0.30803 0.31166 0.31825 0.32734 0.33507 0.34994 0.35434 0.36462 0.37076 0.37496 0.37750 0.38284 0.38748 0.39176 0.40620 0.40804 0.41397 0.41425 0.42330 0.43699 0.44863 0.45175 0.47337 0.48523 0.49791 0.50347 0.56847 0.61599 0.62180 0.63553 0.64614 0.65432 0.67705 0.68262 0.70190 0.75527 0.77219 0.80335 0.81205 0.82230 0.83026 0.83402 0.85297 0.85738 0.87791 0.88999 0.89979 0.91618 0.93280 0.96531 0.96808 0.97307 0.98964 1.00414 1.00682 1.02300 1.02592 1.03494 1.05609 1.06215 1.06891 1.07108 1.08504 1.10146 1.11006 1.12881 1.13903 1.15054 1.16121 1.17046 1.19167 1.20348 1.23417 1.23550 1.24330 1.25237 1.27252 1.31700 1.34478 1.35725 1.40133 1.40373 1.45771 1.63577 1.67441 1.67969 1.77501 1.82254 1.89085 22.39711 22.44113 22.49192 22.49565 22.56166 22.60387 22.61938 22.62722 22.65312 22.65564 22.65755 22.67134 41.46799 41.47552 41.52070 41.55525 41.56912 41.59509 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 O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.300054 -0.305108 -0.292712 -0.290742 -0.432814 -0.426347 -0.092658 -0.133959 -0.126356 -0.105837 0.357664 0.359033 -0.381802 -0.382664 -0.718495 -0.678773 -0.723092 -0.679614 0.243607 0.208986 0.273678 0.299897 0.223886 0.219307 0.196293 0.242677 0.213857 0.217290 0.284936 0.222000 0.219105 0.227201 0.209612 0.285893 0.221130 0.221042 0.223730 0.223378 0.342624 0.334199 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O C C C C C C C C C C C C -0.300054 -0.305108 -0.292712 -0.290742 -0.090190 -0.092148 0.150949 0.075027 0.147322 0.194061 0.357664 0.359033 0.061391 0.056307 -0.002411 -0.010466 -0.006457 -0.011464 0.00000 -1.82646628e-01 9.39391437e-01 -3.19698555e-01 1.53231227e+02 6.66402495e+00 1.43025508e+02 -6.25940921e-01 -1.43402111e-01 1.43624373e+02 0.0004 0.0006 0.0007 5.7769 9.4792 16.9403 30.9530 59.4567 70.0562 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8677 59.3387 70.0462 81.7744 97.3415 107.3427 115.6728 121.7518 152.2826 163.0902 168.8632 174.5477 204.3180 232.1656 238.9755 270.8948 300.1676 306.5162 311.5532 317.4886 334.4224 342.2711 356.0855 386.9866 408.7972 410.8413 432.5886 440.6892 484.2995 492.9637 604.9278 616.8432 672.7498 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