Gaussian 09 GINC-KIMIK2028 CBGUSER 000103803 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:12,10,14,15,9,6,7,5,8,11,4,13,2,3,1/E:(3,4)(13,14)/rA:41OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s1;s9;s2s3s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17388.inp" -scrdir="/scratch/" chk=000103803.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 8 11 13 14 13 15 5 6 8 16 7 17 18 10 19 20 9 21 22 23 24 12 25 26 27 28 29 13 30 31 32 33 34 35 36 37 38 39 40 41 1.421 1.4213 1.4338 1.4219 1.4323 1.4211 1.5433 1.5452 1.5376 1.0994 1.5322 1.0978 1.0966 1.5225 1.0973 1.0957 1.531 1.0953 1.0968 1.0971 1.0958 1.521 1.0965 1.0966 1.0951 1.0936 1.0935 1.5278 1.0967 1.0964 1.0944 1.0946 1.0945 1.0976 1.0932 1.0943 1.094 1.0936 1.0932 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 13 5 5 5 6 6 8 4 4 4 7 7 17 4 4 4 10 10 19 5 5 5 9 9 21 1 1 1 4 4 23 7 7 7 12 12 25 6 6 6 27 27 28 1 1 1 13 13 30 9 9 9 32 32 33 2 2 2 3 3 11 2 2 2 36 36 37 3 3 3 39 39 40 1 2 3 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 15 15 15 11 14 15 6 8 16 8 16 16 7 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 4 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 3 11 35 11 35 35 36 37 38 37 38 38 39 40 41 40 41 41 111.5455 112.4529 114.8537 114.1472 109.3409 107.7331 112.3721 105.9057 106.9338 113.5981 108.9485 110.0889 108.1374 109.6269 106.1505 115.1536 109.0347 109.7881 108.2359 108.8616 105.2998 113.1746 109.9577 109.3476 107.8065 109.3678 106.9923 110.2597 108.3823 110.0785 109.3698 110.8839 107.7945 113.4406 109.3234 109.3588 108.8771 108.7657 106.8642 109.7313 111.6429 111.7416 107.4527 107.4296 108.6611 109.1483 109.0942 109.3675 110.3484 110.1044 108.7574 110.3424 110.8659 110.8882 108.1825 108.1688 108.2959 113.6938 108.3709 108.4823 111.7451 106.5608 107.7759 108.307 110.4253 110.5939 108.5436 108.6709 110.2345 108.0442 110.958 111.0572 108.0025 108.323 110.3389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 14 14 14 13 13 13 15 15 15 13 13 13 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 6 6 6 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 1 1 1 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 11 8 8 8 11 11 11 13 13 13 14 14 14 13 13 13 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 23 24 13 30 31 3 11 35 36 37 38 2 11 35 39 40 41 7 17 18 7 17 18 7 17 18 10 19 20 10 19 20 10 19 20 1 23 24 1 23 24 1 23 24 9 21 22 9 21 22 9 21 22 27 28 29 27 28 29 27 28 29 12 25 26 12 25 26 12 25 26 32 33 34 32 33 34 32 33 34 2 3 35 2 3 35 2 3 35 179.5691 -60.7476 56.9201 -178.7962 -58.1508 60.69 78.3632 -156.744 -39.9885 -177.6971 63.5741 -58.715 61.0058 -62.0587 -179.5436 -173.9017 67.8787 -55.2346 59.2697 179.8768 -64.1014 -173.9018 -53.2947 62.7272 -58.032 62.5751 178.5969 60.0034 -178.1453 -63.2615 -65.2373 56.6139 171.4977 178.3518 -59.7969 55.0869 171.1072 52.0234 -66.7176 -61.0637 179.8525 61.1115 54.7287 -64.3551 176.9039 -179.3005 -58.6801 58.5155 59.6366 -179.743 -62.5474 -55.6774 64.943 -177.8613 179.699 -61.2813 60.6458 57.4177 176.4374 -61.6355 -56.5453 62.4744 -175.5985 178.9302 -59.3524 57.3302 57.0962 178.8136 -64.5038 -58.8971 62.8203 179.5028 179.8919 60.0582 -60.2771 57.9257 -61.908 177.7567 -58.177 -178.0107 61.6539 74.077 -159.8848 -43.1328 -45.7977 80.2405 -163.0075 -165.8619 -39.8236 76.9283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49848 LenC2= 8751 LenP2D= 27521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.88D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00237 0.00279 0.00354 0.00365 0.00401 0.00466 0.00525 0.00952 0.01220 0.01267 0.01403 0.01407 0.01440 0.03180 0.03321 0.03482 0.03504 0.03535 0.04656 0.04756 0.04805 0.04827 0.04864 0.05096 0.05214 0.05429 0.05469 0.05537 0.05613 0.05635 0.05642 0.05787 0.05917 0.06666 0.08376 0.08447 0.08609 0.08818 0.09439 0.10076 0.10156 0.10649 0.10696 0.11090 0.11476 0.12240 0.12271 0.12425 0.12524 0.13247 0.13694 0.14869 0.15859 0.15996 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16037 0.16064 0.16134 0.17054 0.17870 0.19188 0.20529 0.21794 0.21879 0.21966 0.21987 0.22347 0.22846 0.23571 0.25053 0.25105 0.28077 0.28609 0.29164 0.29363 0.29527 0.30204 0.30267 0.30628 0.33487 0.33757 0.33910 0.33975 0.33997 0.34015 0.34030 0.34052 0.34066 0.34083 0.34145 0.34190 0.34219 0.34257 0.34262 0.34277 0.34295 0.34316 0.34330 0.34345 0.34374 0.34404 0.34431 0.34440 0.34567 0.35373 0.37126 0.40481 0.41814 0.42247 0.42334 0.42568 RFO step: Lambda=-3.61418880D-08. 1 2 3 0.00187395 0.00000194 0.00000000 0.00000162 0.00000001 0.00000001 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 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 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 2.77682 2.76105 2.74239 2.77892 2.77026 2.78311 2.93541 2.93996 2.90846 2.09949 2.92035 2.09930 2.09736 2.92223 2.08980 2.09301 2.92161 2.09500 2.09828 2.10547 2.10440 2.91777 2.09643 2.09657 2.08904 2.08985 2.08937 2.89552 2.10002 2.10223 2.08937 2.09090 2.09091 2.09284 2.08036 2.09540 2.09072 2.08070 2.09508 2.09018 1.96177 1.97411 1.99448 1.99280 1.91185 1.88061 1.94874 1.86659 1.85638 1.99600 1.89641 1.91727 1.89327 1.90464 1.85050 2.01456 1.87707 1.89764 1.90535 1.90205 1.86119 1.96945 1.91887 1.90874 1.90104 1.90657 1.85566 1.88974 1.91302 1.91627 1.92398 1.93807 1.88285 1.97187 1.90593 1.90474 1.91190 1.91168 1.85397 1.92589 1.95293 1.95075 1.87687 1.87016 1.88366 1.86817 1.93368 1.92605 1.92265 1.90588 1.90703 1.94676 1.93700 1.93717 1.88132 1.88115 1.87762 1.95289 1.86697 1.94369 1.97828 1.80231 1.92099 1.84814 1.93142 1.94099 1.91308 1.92189 1.90765 1.84264 1.94706 1.93781 1.90374 1.91988 1.91148 3.09813 -1.08568 0.97962 -3.10501 -1.00838 1.10610 1.22807 -2.87882 -0.77917 -3.11832 1.09304 -1.03078 1.07066 -1.04238 -3.12031 -2.94056 1.27695 -0.86046 1.00909 3.12684 -1.13919 -3.07400 -0.95626 1.06090 -1.06148 1.05626 3.07342 0.97367 3.10499 -1.16922 -1.20699 0.92434 2.93331 3.05219 -1.09967 0.90930 2.99218 0.89965 -1.18601 -1.06599 3.12467 1.03901 0.96424 -1.12829 3.06924 3.05701 -1.10015 0.93115 0.93753 3.06356 -1.18833 -1.07109 1.05494 3.08624 3.13339 -1.06073 1.05420 1.01727 3.10634 -1.06192 -1.00925 1.07981 -3.08844 3.13033 -1.02055 0.99917 0.99427 3.12657 -1.13689 -1.02577 1.10653 3.12625 3.14132 1.04321 -1.04385 1.01237 -1.08575 3.11039 -1.01460 -3.11271 1.08342 1.44778 -2.67466 -0.66632 -0.65589 1.50486 -2.76999 -2.75029 -0.58955 1.41880 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00004 -0.00009 -0.00008 -0.00010 0.00003 -0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00001 0.00003 0.00004 0.00001 0.00002 0.00003 0.00005 0.00006 0.00004 0.00002 0.00003 0.00002 0.00003 0.00003 0.00004 0.00003 0.00005 0.00003 0.00002 0.00002 0.00003 0.00003 0.00004 0.00006 0.00004 0.00005 0.00004 0.00006 0.00005 0.00012 0.00004 0.00001 0.00000 -0.00002 0.00003 -0.00007 0.00003 -0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00005 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-0.00005 -0.00001 0.00002 0.00001 -0.00001 0.00006 0.00003 0.00002 -0.00008 -0.00013 0.00011 -0.00001 0.00004 0.00002 0.00004 0.00002 -0.00011 -0.00005 0.00000 0.00005 0.00005 0.00005 -0.00009 -0.00043 -0.00040 -0.00053 -0.00064 -0.00064 -0.00063 -0.00069 -0.00073 -0.00057 -0.00046 -0.00053 -0.00043 0.00014 0.00012 0.00011 0.00085 0.00083 0.00091 -0.00066 -0.00056 -0.00053 -0.00058 -0.00048 -0.00045 -0.00058 -0.00048 -0.00045 0.00007 0.00012 0.00024 0.00006 0.00011 0.00023 -0.00007 -0.00002 0.00010 -0.00029 -0.00022 -0.00024 -0.00032 -0.00025 -0.00028 -0.00021 -0.00014 -0.00016 -0.00081 -0.00074 -0.00079 -0.00090 -0.00083 -0.00088 -0.00094 -0.00087 -0.00092 0.00020 0.00026 0.00021 0.00017 0.00022 0.00018 0.00003 0.00008 0.00004 -0.00023 -0.00021 -0.00025 -0.00025 -0.00024 -0.00027 -0.00024 -0.00023 -0.00026 -0.00066 -0.00067 -0.00062 -0.00062 -0.00063 -0.00058 -0.00063 -0.00065 -0.00060 -0.00014 -0.00010 -0.00025 -0.00020 -0.00016 -0.00030 -0.00014 -0.00010 -0.00024 -0.00002 -0.00003 0.00001 -0.00007 0.00000 -0.00008 -0.00009 0.00001 0.00011 0.00004 0.00003 0.00006 0.00004 0.00002 0.00001 0.00004 0.00002 0.00004 0.00004 0.00005 0.00009 0.00003 0.00003 0.00004 0.00001 0.00004 0.00004 0.00001 0.00001 0.00009 0.00002 0.00004 0.00003 0.00000 0.00002 0.00004 0.00007 0.00001 0.00008 0.00006 0.00004 0.00010 0.00010 -0.00005 0.00000 -0.00008 0.00010 0.00005 -0.00002 -0.00004 0.00003 -0.00001 0.00006 -0.00003 -0.00001 -0.00003 -0.00002 -0.00008 0.00007 -0.00006 0.00014 -0.00009 0.00003 0.00001 0.00011 0.00000 -0.00006 -0.00003 -0.00003 0.00005 0.00006 0.00008 -0.00013 -0.00001 -0.00007 0.00003 0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00005 0.00004 0.00007 0.00005 0.00002 -0.00016 -0.00004 0.00005 -0.00007 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00009 -0.00011 -0.00015 0.00013 0.00000 0.00008 0.00006 0.00003 -0.00003 -0.00014 -0.00002 0.00002 0.00009 0.00004 0.00001 -0.00013 -0.00074 -0.00071 -0.00085 -0.00090 -0.00080 -0.00076 -0.00043 -0.00054 -0.00032 -0.00060 -0.00068 -0.00060 0.00001 0.00005 0.00004 0.00128 0.00124 0.00133 -0.00059 -0.00052 -0.00052 -0.00050 -0.00043 -0.00042 -0.00057 -0.00050 -0.00049 0.00007 0.00013 0.00024 0.00003 0.00008 0.00020 -0.00002 0.00003 0.00014 -0.00034 -0.00032 -0.00024 -0.00032 -0.00031 -0.00023 -0.00023 -0.00021 -0.00013 -0.00130 -0.00120 -0.00124 -0.00136 -0.00125 -0.00130 -0.00137 -0.00126 -0.00131 0.00020 0.00026 0.00019 0.00019 0.00026 0.00019 0.00002 0.00008 0.00001 -0.00041 -0.00041 -0.00045 -0.00046 -0.00046 -0.00050 -0.00046 -0.00046 -0.00050 -0.00097 -0.00099 -0.00093 -0.00091 -0.00093 -0.00087 -0.00093 -0.00094 -0.00088 -0.00040 -0.00043 -0.00060 -0.00053 -0.00056 -0.00073 -0.00040 -0.00043 -0.00060 2.77680 2.76103 2.74240 2.77886 2.77026 2.78302 2.93531 2.93997 2.90857 2.09953 2.92038 2.09936 2.09740 2.92225 2.08981 2.09305 2.92163 2.09505 2.09833 2.10552 2.10448 2.91780 2.09646 2.09660 2.08906 2.08989 2.08940 2.89553 2.10003 2.10232 2.08939 2.09093 2.09093 2.09284 2.08037 2.09544 2.09079 2.08071 2.09516 2.09024 1.96182 1.97420 1.99458 1.99276 1.91185 1.88053 1.94884 1.86663 1.85636 1.99596 1.89645 1.91726 1.89333 1.90461 1.85049 2.01453 1.87704 1.89756 1.90542 1.90199 1.86133 1.96936 1.91890 1.90875 1.90115 1.90657 1.85561 1.88971 1.91299 1.91632 1.92403 1.93815 1.88272 1.97186 1.90587 1.90477 1.91195 1.91170 1.85396 1.92590 1.95294 1.95073 1.87691 1.87017 1.88361 1.86822 1.93375 1.92611 1.92268 1.90572 1.90699 1.94682 1.93693 1.93717 1.88134 1.88116 1.87761 1.95292 1.86698 1.94378 1.97817 1.80216 1.92112 1.84815 1.93150 1.94105 1.91312 1.92185 1.90752 1.84262 1.94708 1.93790 1.90377 1.91989 1.91135 3.09739 -1.08639 0.97877 -3.10590 -1.00917 1.10534 1.22764 -2.87937 -0.77950 -3.11892 1.09236 -1.03138 1.07066 -1.04233 -3.12027 -2.93927 1.27819 -0.85913 1.00850 3.12632 -1.13970 -3.07450 -0.95668 1.06048 -1.06205 1.05576 3.07293 0.97374 3.10511 -1.16898 -1.20696 0.92442 2.93351 3.05217 -1.09964 0.90945 2.99184 0.89933 -1.18626 -1.06631 3.12437 1.03878 0.96401 -1.12849 3.06910 3.05571 -1.10135 0.92990 0.93618 3.06231 -1.18963 -1.07245 1.05368 3.08493 3.13358 -1.06047 1.05439 1.01747 3.10659 -1.06173 -1.00924 1.07989 -3.08843 3.12992 -1.02096 0.99873 0.99381 3.12611 -1.13739 -1.02623 1.10607 3.12576 3.14035 1.04222 -1.04477 1.01146 -1.08667 3.10952 -1.01553 -3.11366 1.08254 1.44737 -2.67509 -0.66692 -0.65642 1.50430 -2.77071 -2.75070 -0.58997 1.41820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.008252 0.001874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.457741e-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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 8 11 13 14 13 15 5 6 8 16 7 17 18 10 19 20 9 21 22 23 24 12 25 26 27 28 29 13 30 31 32 33 34 35 36 37 38 39 40 41 1.4694 1.4611 1.4512 1.4705 1.466 1.4728 1.5534 1.5558 1.5391 1.111 1.5454 1.1109 1.1099 1.5464 1.1059 1.1076 1.546 1.1086 1.1104 1.1142 1.1136 1.544 1.1094 1.1095 1.1055 1.1059 1.1056 1.5322 1.1113 1.1125 1.1056 1.1065 1.1065 1.1075 1.1009 1.1088 1.1064 1.1011 1.1087 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 13 13 5 5 5 6 6 8 4 4 4 7 7 17 4 4 4 10 10 19 5 5 5 9 9 21 1 1 1 4 4 23 7 7 7 12 12 25 6 6 6 27 27 28 1 1 1 13 13 30 9 9 9 32 32 33 2 2 2 3 3 11 2 2 2 36 36 37 3 3 3 39 39 40 1 2 3 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 15 15 15 11 14 15 6 8 16 8 16 16 7 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 4 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 3 11 35 11 35 35 36 37 38 37 38 38 39 40 41 40 41 41 112.4014 113.1081 114.2751 114.1792 109.5411 107.7512 111.6545 106.9475 106.3627 114.3625 108.6565 109.8514 108.4766 109.1277 106.0258 115.4259 107.5479 108.7267 109.1685 108.9792 106.6384 112.8414 109.9431 109.3626 108.9213 109.2386 106.3217 108.2741 109.6078 109.794 110.2357 111.0433 107.8796 112.9799 109.202 109.1338 109.5438 109.531 106.2249 110.3456 111.8944 111.7698 107.537 107.1521 107.9256 107.0384 110.7916 110.3548 110.1598 109.1991 109.2647 111.5414 110.982 110.9916 107.7917 107.7821 107.5798 111.8923 106.9696 111.3651 113.3473 103.2645 110.0647 105.8907 110.6623 111.2104 109.6117 110.1159 109.3003 105.5754 111.5581 111.0284 109.076 110.0009 109.5198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 14 14 14 13 13 13 15 15 15 13 13 13 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 6 6 6 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 1 1 1 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 8 8 8 11 11 11 13 13 13 14 14 14 13 13 13 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 23 24 13 30 31 3 11 35 36 37 38 2 11 35 39 40 41 7 17 18 7 17 18 7 17 18 10 19 20 10 19 20 10 19 20 1 23 24 1 23 24 1 23 24 9 21 22 9 21 22 9 21 22 27 28 29 27 28 29 27 28 29 12 25 26 12 25 26 12 25 26 32 33 34 32 33 34 32 33 34 2 3 35 2 3 35 2 3 177.5098 -62.2046 56.1282 -177.9037 -57.7757 63.3748 70.3635 -164.9443 -44.6433 -178.6667 62.6264 -59.0595 61.3441 -59.7239 -178.7806 -168.4816 73.1638 -49.3009 57.8168 179.1546 -65.2706 -176.1273 -54.7895 60.7852 -60.8183 60.5195 176.0942 55.7869 177.9027 -66.9915 -69.1552 52.9605 168.0663 174.8776 -63.0066 52.0992 171.4391 51.5462 -67.9535 -61.0766 179.0305 59.5307 55.2469 -64.646 175.8542 175.1536 -63.0338 53.3507 53.7167 175.5293 -68.0861 -61.3688 60.4438 176.8284 179.5298 -60.7755 60.401 58.2855 177.9801 -60.8434 -57.826 61.8686 -176.9549 179.3547 -58.4735 57.2483 56.9675 179.1393 -65.1389 -58.7725 63.3993 179.1211 179.9845 59.7714 -59.8079 58.0045 -62.2087 178.212 -58.1321 -178.3453 62.0754 82.9514 -153.2468 -38.1773 -37.5798 86.222 -158.7085 -157.5803 -33.7785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 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0.27371 0.52063 0.27418 0.51886 0.28530 0.52368 0.28479 0.52314 0.28670 0.51958 0.28337 0.51945 0.28161 0.51525 0.26795 0.51768 0.26447 0.51721 0.25638 0.52019 0.27403 0.51842 0.28814 0.51595 0.26634 0.51561 0.27226 0.51558 0.27286 0.51992 0.25993 0.51795 0.24908 0.51885 0.26802 0.51799 0.25710 0.51763 0.25172 0.52215 0.26688 0.51577 0.25036 -0.1238 -0.5445 0.8559 1.0219 -91.8137 -92.9572 -94.3454 2.9027 3.0196 -4.6422 1.2251 0.0816 -1.3067 2.9027 3.0196 -4.6422 73.6555 2.1786 -10.9968 21.7369 14.4155 18.0300 17.5888 -1.8387 -2.8874 -21.6457 -7824.5908 -839.2714 -393.9040 92.2259 64.5262 21.2503 1.8942 -12.6798 3.2582 -1404.7847 -1366.1337 -216.7431 -81.7506 6.1018 5.7285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:12,10,14,15,9,6,7,5,8,11,4,13,2,3,1/E:(3,4)(13,14)/rA:41OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s1;s9;s2s3s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.014182 0.000000 3.684995 2.416922 0.000000 2.438510 5.229564 6.110294 0.000000 3.804868 6.641356 7.378835 1.553351 0.000000 2.951497 5.043718 6.490734 1.555762 2.610166 0.000000 5.031369 7.802982 8.672645 2.604146 1.545383 3.140970 0.000000 1.469432 4.291433 4.893399 1.539090 2.526070 2.560537 3.934529 0.000000 6.342945 9.174118 9.912437 3.976652 2.575537 4.605399 1.546049 5.095380 0.000000 3.795866 5.430603 7.108971 2.622501 3.144734 1.546379 3.706331 3.216493 4.900067 0.000000 1.461087 2.398285 2.505424 3.768234 4.957272 4.282551 6.318667 2.435240 7.520494 4.838283 0.000000 7.598066 10.372259 11.212411 5.179444 3.956414 5.556925 2.576463 6.457855 1.544017 5.867239 8.863747 0.000000 2.407177 1.451211 1.465956 4.836079 6.201611 5.070582 7.430503 3.751107 8.745258 5.723753 1.532243 9.995386 0.000000 4.177148 1.470543 3.012226 6.291968 7.784294 5.931140 8.808697 5.550776 10.252815 6.406144 3.732814 11.347867 2.437953 0.000000 4.420629 2.950782 1.472757 6.774614 7.907896 7.151901 9.313061 5.391910 10.458227 7.497999 3.008702 11.842089 2.468449 3.712513 0.000000 2.595521 5.416817 6.081313 1.111001 2.167843 2.159257 2.836814 2.136950 4.235721 3.536405 3.984467 5.288542 4.852346 6.328672 6.947301 0.000000 4.016241 6.974858 7.348069 2.179687 1.110903 3.548427 2.170360 2.706400 2.757068 4.164079 5.010275 4.210804 6.322511 8.164314 7.862657 2.486418 0.000000 4.158409 6.777401 7.634468 2.194453 1.109876 2.907991 2.178090 2.773759 2.827360 2.863159 5.138137 4.254822 6.474892 8.006966 7.972951 3.092188 1.773894 0.000000 2.512450 4.151616 5.749385 2.163519 3.533274 1.105875 4.149635 2.716320 5.649589 2.176525 3.789627 6.578848 4.291976 4.906944 6.501720 2.474173 4.333091 3.872093 0.000000 3.862598 5.919516 7.371689 2.180263 2.904584 1.107574 2.856420 3.497070 4.342799 2.175329 5.262182 5.020760 5.942753 6.650648 8.136819 2.419973 3.880584 3.362861 1.775133 0.000000 5.278134 7.803203 8.962575 2.885575 2.187692 2.830873 1.108627 4.299536 2.175067 3.170174 6.608478 2.790512 7.630872 8.735448 9.592681 3.250551 3.092558 2.517698 3.877562 2.334413 0.000000 5.089251 7.887466 8.644001 2.802577 2.181499 3.395329 1.110363 4.204252 2.180476 4.324099 6.443446 2.810389 7.419251 8.780241 9.437517 2.583084 2.552752 3.094536 4.235248 2.927070 1.775907 0.000000 2.121182 4.926610 5.007039 2.190069 2.702907 3.528343 4.154970 1.114165 5.099845 4.206981 2.713796 6.528954 4.109077 6.205950 5.467956 2.506192 2.406801 3.025539 3.752155 4.343450 4.763440 4.364184 0.000000 2.123112 4.347267 5.158680 2.199944 2.850494 2.821757 4.305218 1.113600 5.336207 2.897626 2.668522 6.744732 4.060161 5.709399 5.376017 3.081863 3.153371 2.643723 3.056942 3.865569 4.534670 4.812626 1.800922 0.000000 6.433856 9.377419 9.845229 4.233085 2.805303 5.168641 2.179274 5.162568 1.109384 5.601826 7.520629 2.181915 8.787387 10.496613 10.388361 4.364446 2.525969 3.171489 6.145572 5.018842 3.090209 2.529198 4.926826 5.492609 0.000000 6.567271 9.289760 10.106475 4.275273 2.794608 4.808479 2.178443 5.221270 1.109457 4.758092 7.642484 2.181803 8.948794 10.444441 10.507573 4.779988 3.051935 2.590810 5.896014 4.696136 2.534451 3.094084 5.262516 5.229324 1.774663 0.000000 4.513522 5.663707 7.599131 3.565725 4.159720 2.191364 4.488683 4.184534 5.676421 1.105475 5.514397 6.451089 6.185794 6.453028 7.999389 4.341732 5.212743 3.909414 2.507759 2.502717 3.753209 5.031353 5.226625 3.873851 6.478179 5.538184 0.000000 4.555792 6.441089 7.980490 2.918731 2.853989 2.211271 3.206289 3.670243 4.152173 1.105900 5.600891 5.092069 6.635029 7.476470 8.314228 3.878550 3.900613 2.345623 3.110878 2.552276 2.605908 4.033159 4.488300 3.296337 4.939704 3.854475 1.783773 0.000000 3.482310 4.852132 6.503582 2.913895 3.507009 2.209514 4.411891 2.941606 5.521430 1.105645 4.243065 6.648888 5.199283 5.962200 6.714738 3.918062 4.366847 3.049096 2.545708 3.109010 4.058613 5.074791 3.927735 2.302037 6.098891 5.268839 1.779167 1.788334 0.000000 2.126601 2.487922 2.990944 4.091998 5.142247 4.446421 6.565021 2.693441 7.696846 4.635565 1.111281 9.084084 2.180914 3.952526 2.983557 4.568724 5.280023 5.082386 4.039779 5.515226 6.770401 6.863689 3.080050 2.443475 7.763913 7.660048 5.281772 5.368918 3.832400 0.000000 2.122040 3.334116 2.590414 4.140014 5.127270 4.973459 6.537291 2.731671 7.609108 5.598544 1.112453 9.001283 2.169425 4.577012 3.020160 4.249659 4.934398 5.356694 4.621291 5.912832 6.995046 6.623265 2.535260 3.071541 7.446576 7.757656 6.386147 6.231781 5.022486 1.813355 0.000000 8.509833 11.322341 12.086318 6.114512 4.774311 6.567894 3.540047 7.295201 2.204557 6.774607 9.716120 1.105645 10.911721 12.347113 12.658628 6.258638 4.885807 4.950197 7.611145 6.088175 3.808891 3.824985 7.271187 7.522723 2.529582 2.530223 7.376178 5.919432 7.493613 9.898434 9.786510 0.000000 7.682035 10.481905 11.236650 5.325724 4.284337 5.746411 2.843156 6.668866 2.198111 6.312250 8.998214 1.106455 10.033479 11.372162 11.985530 5.202446 4.457186 4.822703 6.676580 5.101670 3.149548 2.624663 6.705971 7.120104 2.548601 3.108281 6.874260 5.681177 7.143229 9.345855 9.108209 1.787261 0.000000 7.795836 10.404265 11.468587 5.360609 4.277999 5.424170 2.843591 6.715506 2.198236 5.573495 9.101810 1.106459 10.177072 11.325083 12.090438 5.558957 4.777199 4.460484 6.447698 4.784300 2.604418 3.176971 6.958404 6.918465 3.108400 2.547717 5.992333 4.762752 6.445555 9.260014 9.366506 1.787155 1.785504 0.000000 2.495193 2.122161 2.029920 4.759507 6.194123 5.005660 7.279293 3.930932 8.648407 5.917189 2.176846 9.804102 1.107484 2.611862 3.356515 4.532033 6.303934 6.644056 4.167227 5.726073 7.499015 7.106238 4.265650 4.493601 8.675976 8.984847 6.354417 6.836151 5.586846 3.075806 2.654117 10.756808 9.723252 10.002685 0.000000 4.825340 2.064205 3.949424 6.757160 8.221780 6.178194 9.201644 6.090600 10.648196 6.438389 4.450358 11.708240 3.348311 1.100876 4.382548 6.910351 8.711235 8.343964 5.159159 6.879636 9.008072 9.249881 6.856140 6.098669 10.986270 10.769379 6.321588 7.525040 5.973925 4.447606 5.386813 12.712873 11.791625 11.589966 3.634420 0.000000 4.125503 2.131374 3.489232 6.062398 7.603932 5.658081 8.488388 5.543035 9.979855 6.343672 4.009778 10.977656 2.737898 1.108836 4.487358 5.938135 8.005322 7.959275 4.580725 6.232127 8.403078 8.338118 6.215622 5.879997 10.236072 10.276603 6.359859 7.420557 6.083847 4.451772 4.834044 12.010499 10.908280 10.948028 2.450665 1.805791 0.000000 4.858103 2.136300 2.712942 7.121431 8.594928 6.907706 9.679062 6.255945 11.098026 7.415889 4.169462 12.233188 2.717570 1.106361 3.353604 7.102730 8.873196 8.834343 5.904756 7.646139 9.681499 9.619690 6.774549 6.436952 11.265490 11.302464 7.518248 8.466253 6.918656 4.425040 4.822296 13.216841 12.233146 12.268707 2.903976 1.809346 1.806792 0.000000 5.432915 3.845032 2.062076 7.802657 8.928203 8.213181 10.331897 6.422188 11.462637 8.594350 4.038066 12.849356 3.363089 4.318736 1.101059 7.910503 8.824103 9.019546 7.536964 9.177497 10.644319 10.415544 6.418049 6.444169 11.344072 11.532273 9.082784 9.413364 7.814793 4.074931 3.910823 13.656597 12.962216 13.129029 4.086105 4.983672 5.084583 3.698684 0.000000 4.277409 3.522758 2.144315 6.464447 7.431916 7.014902 8.902196 4.984452 9.933021 7.298433 2.819223 11.372557 2.866210 4.552613 1.108670 6.713999 7.291363 7.430708 6.518514 8.040051 9.258775 9.096357 4.906954 4.891463 9.798883 9.926370 7.919244 8.003427 6.468776 2.663010 2.563148 12.124933 11.569147 11.678624 3.788752 5.203185 5.273672 4.353919 1.799832 0.000000 4.582108 2.572280 2.135759 6.885764 8.052087 7.044237 9.438116 5.552217 10.618943 7.211666 3.251571 11.984796 2.676712 3.309005 1.106074 7.175816 8.144813 8.018453 6.355915 8.049280 9.598303 9.637779 5.816890 5.375731 10.656368 10.599134 7.597143 8.069769 6.371590 2.939514 3.580731 12.821651 12.187768 12.138315 3.677098 3.733757 4.261980 3.053325 1.807990 1.808873 0.000000 1.3792624 0.1646634 0.1551224 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= 192 193 193 193 193 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 10153 NPrTT= 49848 LenC2= 8685 LenP2D= 27251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.05D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 193 193 193 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -697.200682884908 -697.312291913368 -0.111609028460 -697.560199891543 -0.247907978175 -697.564219265078 -0.004019373535 -697.568452246440 -0.004232981361 -697.568561633773 -0.000109387333 -697.568571209213 -0.000009575440 -697.568631793968 -0.000060584755 -697.568631902672 -0.000000108704 -697.568632013406 -0.000000110733 -697.568632042797 -0.000000029391 -697.568632046557 -0.000000003760 -697.568632046757 -0.000000000200 -697.568632046771 -0.000000000015 -697.568632046759 0.000000000012 -697.568632047 15 6.949887450669e+02 -3.751970362201e+03 1.297211753057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86894196e-02 -2.14241099e-01 3.36726093e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 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 0.003928894 0.021964928 -0.021061380 -0.011245897 -0.006819025 0.024219157 0.007401757 -0.001093794 -0.029073745 0.003083471 0.000745355 0.000729726 0.000938901 0.003170325 -0.003533767 0.003660657 -0.000906239 -0.002013621 -0.001189538 -0.000658621 0.004381441 -0.018514940 -0.000407727 -0.002049155 0.003128660 -0.002038855 0.000147237 -0.001420637 0.003083461 0.002608001 0.009326576 0.002404314 0.006707256 -0.002634865 0.000129569 -0.000678550 -0.020120235 -0.001029995 -0.003113194 0.011529619 0.012246140 -0.006814639 0.008771885 -0.004225941 0.016768599 0.001017420 -0.003076798 -0.007171459 0.001187001 -0.008030893 -0.001074149 -0.000788371 0.001016609 0.008236659 0.006158269 -0.000920760 -0.003221848 -0.006412032 0.001325106 -0.004407391 0.000243788 0.008510819 0.000205570 0.000410869 -0.000034446 -0.008293979 -0.004104403 -0.012487946 0.000067533 -0.000892021 0.001192709 0.012396222 0.001228135 -0.008515142 0.000040102 0.001191052 -0.000319592 0.008225791 0.000433693 0.006757559 0.002026549 -0.006136319 -0.002453742 0.004772950 0.005099400 -0.002572170 0.004697115 0.003415527 0.000138015 0.010977262 0.004153502 -0.011342919 -0.001612600 -0.007231174 -0.002183167 0.001444956 -0.001169489 0.000014830 -0.007530829 -0.001675433 0.007462368 0.000479535 0.002932604 -0.004244062 -0.008506396 -0.000338077 0.004446970 0.004214405 -0.002704487 0.001860837 -0.010158572 0.008603837 -0.002086277 -0.005053628 0.004453866 -0.003131344 -0.003183811 -0.005550774 -0.004558884 0.008588793 -0.000170692 0.006668426 0.006617851 0.029073745 0.007258395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -697.580559103800 -697.580576942354 -0.000017838554 -697.580576852678 0.000000089676 -697.580577002728 -0.000000150050 -697.580577004767 -0.000000002039 -697.580577005697 -0.000000000930 -697.580577005759 -0.000000000063 -697.580577005731 0.000000000029 -697.580577006 8 6.940055668178e+02 -3.723297260409e+03 1.283630516702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.764321 -18.762744 -18.756316 -9.988825 -9.939815 -9.933132 -9.931801 -9.931474 -9.893113 -9.886289 -9.885570 -9.883655 -9.877506 -9.876578 -9.872752 -0.961595 -0.925867 -0.903254 -0.734949 -0.701905 -0.682213 -0.650960 -0.633574 -0.619397 -0.600831 -0.562078 -0.552608 -0.524560 -0.511675 -0.478508 -0.455343 -0.449412 -0.426663 -0.422761 -0.410253 -0.407895 -0.391132 -0.383870 -0.380747 -0.373404 -0.369276 -0.357592 -0.349235 -0.347571 -0.338414 -0.335427 -0.327526 -0.320268 -0.302145 -0.296992 -0.291313 -0.284618 -0.275979 -0.274628 -0.264584 -0.261277 -0.254699 -0.248092 -0.218659 -0.211434 -0.198176 0.038419 0.059891 0.074903 0.081567 0.087239 0.094494 0.101609 0.107515 0.112128 0.121453 0.124699 0.133330 0.142183 0.143132 0.144173 0.150401 0.154543 0.155544 0.159497 0.164300 0.168368 0.173074 0.174858 0.179753 0.180966 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22.676912 22.685927 22.701187 41.520001 41.533684 41.558947 29.117767 29.118009 29.117689 15.960672 15.957438 15.958508 15.958688 15.958512 15.958361 15.958847 15.957818 15.958086 15.957699 15.958430 15.957751 2.358023 2.496653 2.672915 1.348813 1.401397 1.623468 1.391362 1.533905 1.598558 1.594079 1.473578 1.394355 1.610516 1.276807 1.322153 1.446149 1.466495 0.980868 1.380622 1.098271 1.184678 1.060507 1.090016 1.156895 1.121726 1.084308 1.427234 1.157983 1.148094 1.253497 1.138325 1.287142 1.134312 1.104166 1.997463 1.258868 1.232538 1.476891 1.240287 1.194629 1.397367 1.669241 2.111779 2.215727 2.335172 2.200673 1.981704 1.796530 1.303031 1.472938 1.081795 1.360168 1.252080 1.194434 1.121263 1.216726 1.334533 1.203829 1.482775 1.193973 1.455402 1.306270 1.327424 1.190498 1.059626 1.276915 1.246808 1.220805 1.237238 1.273095 1.356571 0.982240 1.127543 1.135616 1.170431 1.245231 1.227215 1.416927 1.752511 1.516807 1.370669 1.489802 1.735164 1.360419 1.693884 1.488607 1.367546 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2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O 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 -0.248319 -0.251746 -0.238221 -0.009504 -0.444624 -0.422854 -0.371623 -0.351582 -0.366085 -0.732237 -0.266010 -0.701517 -0.015447 -0.526313 -0.544489 0.209524 0.190400 0.201950 0.236419 0.205230 0.205189 0.195839 0.191529 0.190164 0.197045 0.198933 0.216800 0.217856 0.226419 0.205776 0.193441 0.217712 0.212135 0.211560 0.220143 0.232979 0.213133 0.224908 0.230653 0.210971 0.233865 0.00000 -9.93313 -9.93180 -9.93147 -9.89311 -9.88629 -9.88557 -9.88366 -9.87751 -9.87658 -9.87275 -0.96159 -0.92587 -0.90325 -0.73495 -0.70190 -0.68221 -0.65096 -0.63357 -0.61940 -0.60083 -0.56208 -0.55261 -0.52456 -0.51167 -0.47851 -0.45534 -0.44941 -0.42666 -0.42276 -0.41025 -0.40789 -0.39113 -0.38387 -0.38075 -0.37340 -0.36928 -0.35759 -0.34923 -0.34757 -0.33841 -0.33543 -0.32753 -0.32027 -0.30215 -0.29699 -0.29131 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76432 -18.76274 -18.75632 -9.98883 -9.93981 -9.93313 -9.93180 -9.93147 -9.89311 -9.88629 -9.88557 -9.88366 -9.87751 -9.87658 -9.87275 -0.96159 -0.92587 -0.90325 -0.73495 -0.70190 -0.68221 -0.65096 -0.63357 -0.61940 -0.60083 -0.56208 -0.55261 -0.52456 -0.51167 -0.47851 -0.45534 -0.44941 -0.42666 -0.42276 -0.41025 -0.40789 -0.39113 -0.38387 -0.38075 -0.37340 -0.36928 -0.35759 -0.34923 -0.34757 -0.33841 -0.33543 -0.32753 -0.32027 -0.30215 -0.29699 -0.29131 -0.28462 -0.27598 -0.27463 -0.26458 -0.26128 -0.25470 -0.24809 -0.21866 -0.21143 -0.19818 0.03842 0.05989 0.07490 0.08157 0.08724 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13238 0.85937 0.94332 0.92054 0.93587 1.26486 1.21110 0.15925 0.42996 0.41933 1.13241 0.85936 0.94692 0.90490 1.22118 1.01587 1.17288 0.40032 0.21393 0.40443 1.13242 0.85935 0.94807 0.89809 1.11316 1.22370 1.06858 0.32468 0.40461 0.29382 1.17434 0.81407 0.72391 0.57722 0.84997 0.86161 0.90078 0.01604 -0.00444 0.10915 1.17430 0.81419 0.72077 0.64800 0.85908 0.89542 0.89954 0.06658 0.17321 0.17498 1.17429 0.81427 0.72197 0.64570 0.93482 0.85582 0.86558 0.18327 0.10613 0.10428 1.17431 0.81423 0.72428 0.61532 0.85769 0.89792 0.89723 0.03824 0.17111 0.17300 1.17444 0.81408 0.74276 0.63571 0.76864 0.91671 0.89118 0.03375 0.18342 0.16323 1.17431 0.81427 0.72381 0.61144 0.85366 0.89466 0.90045 0.04540 0.16524 0.17150 1.17425 0.81439 0.72378 0.68842 0.91493 0.91058 0.87722 0.23991 0.22736 0.15285 1.17438 0.81413 0.74603 0.61387 0.76791 0.91714 0.91536 0.00740 0.14540 0.14815 1.17426 0.81436 0.72490 0.68487 0.88334 0.90838 0.90724 0.16774 0.21688 0.21595 1.17460 0.81397 0.76659 0.51506 0.79636 0.72269 0.95370 0.06370 0.02488 0.17718 1.17437 0.81431 0.74882 0.66699 0.87648 0.87067 0.88277 0.15336 0.15451 0.16438 1.17435 0.81436 0.74590 0.67542 0.92284 0.95216 0.75912 0.19429 0.19810 0.09208 0.51439 0.27710 0.51363 0.30361 0.51403 0.28989 0.51121 0.25262 0.51630 0.28334 0.51501 0.28219 0.51336 0.29706 0.51548 0.29577 0.51501 0.29935 0.51413 0.29277 0.51410 0.29157 0.51098 0.27362 0.51295 0.27136 0.51240 0.26862 0.51213 0.28306 0.51114 0.29983 0.51139 0.27336 0.51095 0.27864 0.51089 0.27896 0.51410 0.26106 0.51424 0.25555 0.51234 0.27500 0.51151 0.26056 0.51395 0.25572 0.51484 0.27689 0.51003 0.25508 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O 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 -0.275981 -0.272181 -0.266473 -0.022655 -0.426081 -0.406130 -0.363335 -0.323932 -0.354731 -0.723708 -0.249786 -0.697922 -0.008715 -0.506670 -0.528623 0.208515 0.182754 0.196079 0.236168 0.200359 0.202800 0.189584 0.188742 0.185635 0.193098 0.194330 0.215394 0.215697 0.218985 0.204807 0.189034 0.215252 0.210407 0.210151 0.224840 0.230214 0.212662 0.227926 0.230336 0.208263 0.234890 0.00000 1.91205900e-02 -1.90019318e-01 4.37036829e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0486 -0.4830 1.1108 1.2123 -90.0260 -92.9166 -94.8322 3.0507 3.7134 -4.8886 2.5656 -0.3250 -2.2406 3.0507 3.7134 -4.8886 87.9758 1.7953 -9.8453 24.8079 15.0926 19.2986 15.9108 -0.2481 -1.7629 -21.7339 -7990.7135 -860.3013 -374.2794 81.0551 88.7640 19.2788 -2.1801 -1.6299 -1.1737 -1445.5327 -1423.6818 -218.7477 -83.9519 10.3052 8.1236 0 -697.580577 3.752E-9 1.403E-5 1.9074294,-0.2415967,-1.6658327,2.2681122,2.7608426,-3.6345377 C01 [X(C12H26O3)] 0.0191206 -0.1900193 0.4370368 @ 0.000018529 -0.000000374 0.000010045 0.000006995 0.000031684 0.000010025 0.000016758 -0.000024125 -0.000002999 -0.000026818 0.000017569 -0.000001264 0.000022986 0.000003597 -0.000022533 0.000014909 0.000029629 -0.000012153 -0.000004475 0.000001966 0.000005426 0.000000545 -0.000009476 -0.000022632 -0.000003033 -0.000007443 -0.000009233 -0.000011651 0.000007869 0.000002379 -0.000019268 0.000040581 0.000004502 -0.000006984 -0.000004367 0.000012009 -0.000052107 0.000003231 -0.000025008 -0.000022659 0.000007752 0.000039541 0.000032763 -0.000004383 -0.000039526 -0.000005701 -0.000003052 -0.000007828 -0.000000550 -0.000015961 -0.000001682 0.000001951 0.000002235 0.000009801 0.000001339 -0.000011449 0.000013345 -0.000016375 -0.000004378 0.000009422 0.000004969 0.000011970 -0.000000414 -0.000000045 0.000009816 -0.000011778 0.000007156 -0.000014468 0.000000012 0.000003990 -0.000011047 0.000024920 0.000005678 -0.000007714 -0.000001247 0.000003082 -0.000003220 0.000006033 0.000000622 -0.000003499 0.000006516 -0.000004844 -0.000011868 0.000011555 0.000006540 -0.000011849 0.000008608 0.000011037 -0.000005345 -0.000002580 0.000006291 -0.000023777 -0.000005835 -0.000002902 -0.000002274 -0.000006277 0.000007548 0.000006121 -0.000010506 -0.000000783 0.000005865 0.000006384 0.000020496 -0.000004532 -0.000002075 -0.000001653 0.000000993 0.000011441 0.000007205 0.000000212 -0.000012559 0.000014363 0.000001173 -0.000009874 -0.000007202 0.000004742 -0.000018012 -0.000013724 -0.000005953 0.000014422 -0.000014976 0.000003548 0.000019631 192.12659999999994 AuxInfo=1/0/N:12,10,14,15,9,6,7,5,8,11,4,13,2,3,1/E:(3,4)(13,14)/rA:41OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s1;s9;s2s3s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000103803 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:12,10,14,15,9,6,7,5,8,11,4,13,2,3,1/E:(3,4)(13,14)/rA:41OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s1;s9;s2s3s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18005.inp" -scrdir="/scratch/" chk=000103803-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 000103803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000080 0.000019 0.095262 0.027075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.280020e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.0806140116 202 464 202 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:12,10,14,15,9,6,7,5,8,11,4,13,2,3,1/E:(3,4)(13,14)/rA:41OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s1;s9;s2s3s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.014182 0.000000 3.684994 2.416922 0.000000 2.438509 5.229564 6.110294 0.000000 3.804867 6.641356 7.378835 1.553351 0.000000 2.951497 5.043718 6.490734 1.555762 2.610166 0.000000 5.031369 7.802982 8.672644 2.604146 1.545383 3.140970 0.000000 1.469433 4.291433 4.893399 1.539090 2.526070 2.560537 3.934529 0.000000 6.342946 9.174119 9.912437 3.976653 2.575538 4.605400 1.546050 5.095380 0.000000 3.795866 5.430604 7.108971 2.622500 3.144733 1.546379 3.706331 3.216493 4.900067 0.000000 1.461087 2.398284 2.505424 3.768234 4.957272 4.282551 6.318667 2.435240 7.520495 4.838283 0.000000 7.598066 10.372259 11.212411 5.179445 3.956414 5.556925 2.576463 6.457855 1.544017 5.867238 8.863747 0.000000 2.407178 1.451211 1.465956 4.836079 6.201611 5.070582 7.430504 3.751107 8.745259 5.723753 1.532243 9.995386 0.000000 4.177148 1.470543 3.012226 6.291968 7.784294 5.931139 8.808697 5.550777 10.252816 6.406144 3.732815 11.347867 2.437953 0.000000 4.420629 2.950782 1.472756 6.774614 7.907896 7.151901 9.313060 5.391910 10.458227 7.497999 3.008702 11.842088 2.468449 3.712513 0.000000 2.595520 5.416817 6.081312 1.111001 2.167843 2.159257 2.836815 2.136949 4.235722 3.536404 3.984467 5.288542 4.852346 6.328672 6.947300 0.000000 4.016241 6.974859 7.348068 2.179688 1.110903 3.548428 2.170360 2.706400 2.757069 4.164079 5.010275 4.210804 6.322511 8.164314 7.862657 2.486418 0.000000 4.158409 6.777401 7.634468 2.194452 1.109876 2.907991 2.178089 2.773759 2.827360 2.863158 5.138137 4.254822 6.474892 8.006966 7.972951 3.092188 1.773894 0.000000 2.512449 4.151616 5.749385 2.163519 3.533273 1.105874 4.149635 2.716321 5.649590 2.176525 3.789628 6.578848 4.291977 4.906945 6.501720 2.474173 4.333091 3.872093 0.000000 3.862598 5.919516 7.371689 2.180263 2.904584 1.107574 2.856420 3.497071 4.342800 2.175329 5.262182 5.020760 5.942753 6.650648 8.136819 2.419973 3.880584 3.362860 1.775133 0.000000 5.278134 7.803202 8.962574 2.885575 2.187692 2.830873 1.108627 4.299536 2.175068 3.170173 6.608478 2.790512 7.630872 8.735448 9.592680 3.250550 3.092558 2.517698 3.877561 2.334412 0.000000 5.089251 7.887466 8.644001 2.802577 2.181499 3.395329 1.110364 4.204252 2.180476 4.324099 6.443446 2.810388 7.419252 8.780242 9.437517 2.583085 2.552751 3.094535 4.235249 2.927070 1.775907 0.000000 2.121182 4.926609 5.007038 2.190069 2.702907 3.528343 4.154970 1.114164 5.099845 4.206980 2.713796 6.528954 4.109077 6.205950 5.467956 2.506192 2.406801 3.025539 3.752155 4.343450 4.763440 4.364184 0.000000 2.123112 4.347268 5.158680 2.199944 2.850494 2.821757 4.305218 1.113600 5.336208 2.897626 2.668522 6.744731 4.060161 5.709399 5.376017 3.081863 3.153371 2.643723 3.056942 3.865570 4.534670 4.812626 1.800921 0.000000 6.433856 9.377418 9.845228 4.233085 2.805303 5.168642 2.179273 5.162567 1.109384 5.601825 7.520629 2.181916 8.787387 10.496613 10.388360 4.364446 2.525969 3.171488 6.145572 5.018842 3.090209 2.529197 4.926825 5.492608 0.000000 6.567271 9.289760 10.106475 4.275274 2.794608 4.808480 2.178443 5.221270 1.109457 4.758092 7.642485 2.181803 8.948794 10.444442 10.507573 4.779989 3.051935 2.590810 5.896014 4.696136 2.534452 3.094084 5.262517 5.229324 1.774663 0.000000 4.513522 5.663708 7.599131 3.565725 4.159720 2.191364 4.488683 4.184535 5.676422 1.105476 5.514398 6.451089 6.185795 6.453028 7.999389 4.341732 5.212743 3.909414 2.507758 2.502718 3.753209 5.031353 5.226625 3.873852 6.478179 5.538185 0.000000 4.555791 6.441090 7.980490 2.918731 2.853988 2.211271 3.206288 3.670244 4.152173 1.105900 5.600891 5.092068 6.635029 7.476471 8.314228 3.878549 3.900614 2.345623 3.110878 2.552276 2.605908 4.033159 4.488300 3.296337 4.939704 3.854475 1.783774 0.000000 3.482310 4.852132 6.503582 2.913895 3.507009 2.209514 4.411891 2.941607 5.521431 1.105645 4.243065 6.648888 5.199283 5.962200 6.714738 3.918062 4.366847 3.049096 2.545708 3.109011 4.058613 5.074792 3.927734 2.302038 6.098891 5.268839 1.779168 1.788334 0.000000 2.126601 2.487922 2.990944 4.091998 5.142247 4.446421 6.565021 2.693441 7.696846 4.635565 1.111281 9.084084 2.180914 3.952527 2.983557 4.568723 5.280023 5.082386 4.039780 5.515227 6.770401 6.863689 3.080050 2.443475 7.763912 7.660048 5.281773 5.368919 3.832400 0.000000 2.122040 3.334116 2.590414 4.140013 5.127270 4.973459 6.537290 2.731671 7.609108 5.598544 1.112453 9.001283 2.169426 4.577013 3.020160 4.249658 4.934397 5.356694 4.621292 5.912832 6.995045 6.623265 2.535259 3.071540 7.446576 7.757656 6.386148 6.231782 5.022486 1.813355 0.000000 8.509834 11.322341 12.086318 6.114512 4.774312 6.567895 3.540047 7.295201 2.204557 6.774607 9.716120 1.105646 10.911722 12.347114 12.658628 6.258638 4.885807 4.950197 7.611145 6.088175 3.808891 3.824985 7.271187 7.522724 2.529583 2.530223 7.376178 5.919432 7.493613 9.898434 9.786510 0.000000 7.682035 10.481905 11.236650 5.325724 4.284337 5.746411 2.843156 6.668866 2.198111 6.312249 8.998214 1.106455 10.033479 11.372162 11.985529 5.202446 4.457186 4.822703 6.676580 5.101669 3.149548 2.624662 6.705970 7.120103 2.548601 3.108281 6.874260 5.681176 7.143229 9.345855 9.108208 1.787261 0.000000 7.795836 10.404265 11.468587 5.360609 4.277998 5.424170 2.843591 6.715505 2.198236 5.573494 9.101809 1.106459 10.177072 11.325083 12.090437 5.558957 4.777198 4.460484 6.447697 4.784300 2.604418 3.176970 6.958404 6.918465 3.108400 2.547717 5.992332 4.762751 6.445555 9.260014 9.366506 1.787155 1.785504 0.000000 2.495192 2.122161 2.029920 4.759506 6.194122 5.005660 7.279293 3.930931 8.648407 5.917188 2.176845 9.804101 1.107483 2.611862 3.356514 4.532033 6.303933 6.644056 4.167227 5.726073 7.499014 7.106238 4.265649 4.493601 8.675975 8.984847 6.354417 6.836151 5.586845 3.075806 2.654117 10.756808 9.723251 10.002685 0.000000 4.825341 2.064205 3.949424 6.757160 8.221780 6.178194 9.201645 6.090600 10.648197 6.438389 4.450358 11.708240 3.348311 1.100876 4.382549 6.910351 8.711235 8.343964 5.159159 6.879636 9.008072 9.249881 6.856140 6.098669 10.986270 10.769380 6.321588 7.525040 5.973925 4.447607 5.386814 12.712873 11.791625 11.589966 3.634420 0.000000 4.125502 2.131373 3.489232 6.062397 7.603931 5.658080 8.488387 5.543034 9.979855 6.343671 4.009777 10.977655 2.737897 1.108836 4.487357 5.938134 8.005322 7.959274 4.580724 6.232127 8.403077 8.338118 6.215621 5.879996 10.236071 10.276602 6.359859 7.420557 6.083846 4.451771 4.834043 12.010499 10.908279 10.948027 2.450665 1.805791 0.000000 4.858103 2.136300 2.712942 7.121431 8.594928 6.907706 9.679062 6.255945 11.098027 7.415889 4.169462 12.233188 2.717570 1.106362 3.353604 7.102730 8.873196 8.834343 5.904757 7.646140 9.681499 9.619691 6.774549 6.436952 11.265490 11.302465 7.518249 8.466253 6.918656 4.425041 4.822297 13.216841 12.233146 12.268707 2.903977 1.809346 1.806793 0.000000 5.432915 3.845032 2.062077 7.802657 8.928203 8.213181 10.331898 6.422188 11.462637 8.594350 4.038065 12.849356 3.363089 4.318736 1.101060 7.910503 8.824103 9.019546 7.536964 9.177497 10.644318 10.415545 6.418049 6.444169 11.344072 11.532273 9.082785 9.413365 7.814793 4.074931 3.910823 13.656598 12.962216 13.129029 4.086105 4.983673 5.084583 3.698684 0.000000 4.277409 3.522758 2.144315 6.464447 7.431916 7.014902 8.902195 4.984452 9.933021 7.298433 2.819223 11.372556 2.866210 4.552613 1.108670 6.713998 7.291362 7.430708 6.518514 8.040051 9.258775 9.096357 4.906953 4.891463 9.798882 9.926370 7.919245 8.003427 6.468776 2.663010 2.563148 12.124933 11.569147 11.678624 3.788751 5.203186 5.273671 4.353920 1.799832 0.000000 4.582108 2.572280 2.135759 6.885763 8.052087 7.044237 9.438115 5.552217 10.618944 7.211666 3.251571 11.984796 2.676711 3.309005 1.106075 7.175815 8.144813 8.018453 6.355915 8.049280 9.598303 9.637779 5.816890 5.375731 10.656367 10.599134 7.597143 8.069769 6.371590 2.939513 3.580732 12.821651 12.187767 12.138315 3.677098 3.733757 4.261980 3.053326 1.807991 1.808874 0.000000 C12H26O3 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 0 192.12659999999994 AuxInfo=1/0/N:12,10,14,15,9,6,7,5,8,11,4,13,2,3,1/E:(3,4)(13,14)/rA:41OOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s1;s9;s2s3s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3792625 0.1646634 0.1551224 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= 10153 NPrTT= 49848 LenC2= 8685 LenP2D= 27251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.05D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 192 193 193 193 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -697.238047033807 -697.338076767199 -0.100029733391 -697.570781579629 -0.232704812430 -697.575150210530 -0.004368630900 -697.580368711605 -0.005218501076 -697.580495636290 -0.000126924685 -697.580505660305 -0.000010024015 -697.580589101349 -0.000083441044 -697.580589137662 -0.000000036313 -697.580589359240 -0.000000221578 -697.580589393901 -0.000000034660 -697.580589400904 -0.000000007003 -697.580589401119 -0.000000000216 -697.580589401167 -0.000000000048 -697.580589401141 0.000000000026 -697.580589401 15 6.940055059752e+02 -3.723297206074e+03 1.283630496686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523180. IVT= 143812 IEndB= 143812 NGot= 939524096 MDV= 729183529 LenX= 729183529 LenY= 729142284 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391250. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 1.19D+02 1.83D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 1.02D+01 3.58D-01. 123 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 2.68D-02 1.92D-02. 123 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 3.56D-06 1.51D-04. 49 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 1.05D-10 9.35D-07. 3 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 5.05D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 544 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.565 0.099 134.967 3.428 -2.846 118.115 218.451 -2.697 211.939 1.033 -2.309 202.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2248.300S 2017-07-29T08:51:03.000+02:00 -18.76432 -18.76274 -18.75632 -9.98883 -9.93982 -9.93313 -9.93180 -9.93147 -9.89312 -9.88629 -9.88557 -9.88366 -9.87751 -9.87658 -9.87275 -0.96160 -0.92587 -0.90325 -0.73495 -0.70190 -0.68221 -0.65096 -0.63357 -0.61940 -0.60083 -0.56208 -0.55261 -0.52456 -0.51167 -0.47851 -0.45534 -0.44941 -0.42667 -0.42276 -0.41025 -0.40789 -0.39113 -0.38387 -0.38075 -0.37340 -0.36928 -0.35759 -0.34923 -0.34757 -0.33841 -0.33543 -0.32753 -0.32027 -0.30214 -0.29699 -0.29131 -0.28462 -0.27598 -0.27463 -0.26458 -0.26128 -0.25470 -0.24809 -0.21866 -0.21144 -0.19818 0.03842 0.05989 0.07490 0.08157 0.08724 0.09449 0.10161 0.10751 0.11213 0.12145 0.12470 0.13333 0.14218 0.14313 0.14417 0.15040 0.15454 0.15554 0.15950 0.16430 0.16837 0.17307 0.17486 0.17975 0.18097 0.18150 0.18881 0.19056 0.19337 0.19975 0.20798 0.21507 0.21837 0.22744 0.22872 0.23332 0.23814 0.24204 0.24855 0.25982 0.26284 0.26991 0.27856 0.28141 0.28451 0.28902 0.30640 0.30996 0.31196 0.31941 0.32590 0.33818 0.34196 0.34580 0.35107 0.36415 0.37306 0.38137 0.38395 0.40570 0.41650 0.43143 0.45013 0.45367 0.46039 0.47737 0.48515 0.49376 0.49958 0.50827 0.53016 0.55074 0.57404 0.58053 0.61983 0.66609 0.70281 0.70972 0.74273 0.77389 0.82816 0.85616 0.86546 0.87305 0.87646 0.91570 0.91788 0.92869 0.94168 0.94507 0.95517 0.95995 0.98266 1.00020 1.01219 1.01569 1.03471 1.04635 1.06195 1.06879 1.07519 1.08666 1.09347 1.10325 1.10881 1.11707 1.12084 1.12761 1.13873 1.14277 1.15874 1.16815 1.19930 1.20506 1.22010 1.22378 1.25615 1.29343 1.31910 1.36022 1.37340 1.40078 1.51841 1.67146 1.73684 1.80017 22.45360 22.48993 22.52534 22.55280 22.55826 22.57904 22.60565 22.62018 22.65637 22.67691 22.68593 22.70118 41.52000 41.53368 41.55895 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O 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 -0.275971 -0.272180 -0.266480 -0.022675 -0.426155 -0.406162 -0.363304 -0.323925 -0.354735 -0.723674 -0.249819 -0.697923 -0.008682 -0.506683 -0.528615 0.208528 0.182765 0.196100 0.236175 0.200363 0.202801 0.189583 0.188742 0.185637 0.193101 0.194332 0.215388 0.215697 0.218982 0.204822 0.189042 0.215252 0.210408 0.210152 0.224827 0.230218 0.212664 0.227924 0.230333 0.208261 0.234886 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 O O O C C C C C C C C C C C C -0.275971 -0.272180 -0.266480 0.185853 -0.047289 0.030376 0.029080 0.050454 0.032698 -0.073607 0.144045 -0.062112 0.216144 0.164123 0.144865 0.00000 1.86861958e-02 -1.98415803e-01 4.33293084e-01 1.76565479e+02 9.85263537e-02 1.34966962e+02 3.42767728e+00 -2.84632456e+00 1.18114784e+02 -17.4816 -6.1331 -0.0009 -0.0007 -0.0005 3.2335 13.5615 21.9843 38.7668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0705 20.7800 38.7404 56.6367 57.3619 74.7133 84.3442 101.5950 112.9243 123.4649 130.2051 150.7350 158.0946 180.4672 202.3749 223.3321 227.6657 247.0940 266.4039 270.8419 303.2241 309.8426 336.6565 392.7196 453.1871 500.2215 537.6889 551.8662 612.3852 726.4561 759.7895 780.8392 800.2812 807.4632 848.1419 889.5049 912.8586 927.6311 970.7912 980.6230 987.9998 998.1630 1012.3934 1026.3943 1038.5186 1055.6873 1058.3544 1080.1091 1092.5878 1103.2404 1112.1118 1117.3932 1130.5021 1152.1062 1154.9580 1158.7286 1166.1752 1198.1690 1211.4024 1216.2669 1247.8549 1268.6209 1279.9958 1286.1562 1294.3664 1307.6523 1328.1861 1332.2085 1342.4385 1353.1489 1358.4143 1360.5329 1389.6919 1392.8309 1402.4931 1423.4102 1432.2285 1454.9595 1456.7451 1462.0789 1465.3388 1468.2739 1473.4474 1475.2060 1475.6776 1476.4485 1481.5629 1483.7876 1485.2891 1491.0647 1493.0420 2910.0378 2932.5521 2951.2570 2953.2982 2955.9180 2957.1185 2957.7132 2967.4763 2970.8531 2971.9159 2978.6588 2988.9845 2990.5729 2997.3544 3008.9228 3019.7756 3034.4212 3042.4244 3046.3343 3048.9974 3068.3866 3070.4099 3070.5491 3075.1495 3110.3997 3113.5870 3.3500 3.8064 3.2865 2.0772 2.2119 2.8637 2.4205 2.8702 2.0934 2.0034 1.9140 1.7448 1.6324 1.7002 2.7199 1.1523 2.6975 1.4420 2.4943 2.7555 3.4010 2.1442 3.4673 4.0536 3.0391 2.6617 2.4851 3.0639 4.1863 1.0929 1.4510 1.5431 2.7218 1.4289 5.5816 1.8094 1.2950 5.2623 1.6753 2.0902 2.0440 6.9547 3.2734 1.3730 2.6511 2.4663 6.0220 2.5020 2.1515 2.1844 1.2683 1.3914 1.7306 1.4338 2.0709 1.5928 2.1246 1.2114 1.4068 1.2004 1.2631 1.2148 1.1483 1.0698 1.2328 1.2559 1.4547 1.1535 1.4811 1.4281 1.4377 1.4855 1.2181 1.2303 1.5045 1.1277 1.1501 1.0748 1.0562 1.0680 1.0729 1.0589 1.0656 1.0625 1.0564 1.0425 1.0521 1.0688 1.0683 1.0782 1.0556 1.0546 1.0543 1.0901 1.0639 1.0342 1.0343 1.0602 1.0600 1.0894 1.0363 1.0362 1.1038 1.0797 1.0826 1.1000 1.0874 1.1038 1.0984 1.1010 1.1007 1.1006 1.0992 1.0986 1.1003 1.1008 1.1007 0.0003 0.0010 0.0029 0.0039 0.0043 0.0094 0.0101 0.0175 0.0157 0.0180 0.0191 0.0234 0.0240 0.0326 0.0656 0.0339 0.0824 0.0519 0.1043 0.1191 0.1842 0.1213 0.2315 0.3683 0.3677 0.3924 0.4233 0.5498 0.9250 0.3398 0.4935 0.5543 1.0270 0.5489 2.3656 0.8435 0.6358 2.6679 0.9302 1.1843 1.1755 4.0826 1.9768 0.8522 1.6847 1.6194 3.9743 1.7198 1.5132 1.5665 0.9242 1.0235 1.3031 1.1213 1.6276 1.2600 1.7024 1.0246 1.2164 1.0462 1.1588 1.1519 1.1084 1.0427 1.2169 1.2653 1.5120 1.2062 1.5726 1.5406 1.5631 1.6201 1.3861 1.4062 1.7436 1.3461 1.3900 1.3406 1.3206 1.3451 1.3574 1.3450 1.3630 1.3624 1.3554 1.3389 1.3607 1.3864 1.3886 1.4124 1.3865 5.2616 5.3422 5.5941 5.4670 5.3240 5.3289 5.4645 5.4993 5.6648 5.3928 5.4169 5.8101 5.6896 5.7303 5.8676 5.8426 5.9881 5.9903 6.0198 6.0286 6.1053 6.1054 6.1025 6.1302 6.2746 6.2872 0.0466 0.1113 0.1970 0.1181 0.0250 0.2987 3.8089 2.1489 1.9895 1.1991 0.9382 5.6518 1.2574 1.2994 0.8880 0.8873 15.7504 0.4358 0.5090 6.4665 9.0350 0.5480 3.1934 2.4913 0.4358 3.6074 1.5081 12.2067 1.8517 8.9238 7.3257 13.9776 48.6896 6.8594 17.2261 8.4436 2.9484 28.0853 2.1743 4.9664 13.5933 120.9640 92.1367 5.6797 8.2370 31.4689 181.0709 19.9040 31.9534 28.8119 0.2868 5.3413 0.5291 5.7475 0.6740 3.9202 3.8908 0.5585 0.0788 10.5876 2.5615 1.2887 3.5179 1.4711 4.1050 5.7522 0.3888 13.2747 4.1493 0.8942 0.2614 0.6834 11.7521 19.4345 6.7788 3.6852 7.5590 6.0536 13.1286 0.9075 0.6396 1.4986 5.3107 2.1659 23.5583 11.8391 12.6453 17.1468 6.8459 4.9715 11.1931 45.3884 61.7347 9.9604 17.0139 117.0375 15.9115 9.1849 94.8577 42.5750 37.1204 32.5612 28.1586 11.6370 40.9357 16.7118 49.1525 87.8233 3.4370 26.1081 70.3928 89.5508 34.2700 69.0520 71.5046 30.0308 24.6037 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 1 1 1 1 0.00 0.06 0.06 0.05 0.01 -0.12 -0.03 -0.06 0.03 0.00 0.05 0.06 -0.01 0.00 -0.01 -0.03 0.05 0.15 0.00 0.03 0.00 0.00 0.03 0.04 0.01 -0.07 -0.13 -0.04 -0.04 0.18 0.00 0.06 0.06 0.01 -0.04 -0.11 -0.01 -0.03 -0.01 0.06 -0.08 -0.21 -0.01 0.03 0.04 0.02 0.12 0.05 0.01 0.02 -0.08 -0.03 -0.07 0.00 -0.03 0.08 0.18 -0.03 0.07 0.17 -0.05 0.00 0.11 0.05 0.14 0.00 0.00 0.04 0.00 -0.01 0.00 0.05 0.05 -0.04 -0.25 -0.04 -0.19 -0.13 -0.06 -0.04 0.25 -0.04 -0.08 0.16 -0.04 -0.07 0.16 0.03 0.13 0.04 -0.04 0.05 0.13 0.02 -0.12 -0.22 0.06 0.10 -0.12 -0.04 -0.08 0.01 -0.03 -0.10 -0.02 0.10 -0.04 -0.29 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