Gaussian 09 GINC-KIMIK2081 CBGUSER 000006490 EM64L-G09RevD.01 14-Apr-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:10,11,14,15,8,9,7,6,13,5,12,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:11.3,14.1/rA:39OOO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s4;s6;s6;s2s3;s12;s13;s13;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21755.inp" -scrdir="/scratch/" chk=000006490.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006490 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 5 32 7 12 12 5 7 8 9 6 16 10 11 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 13 14 15 33 34 35 36 37 38 39 1.4306 0.9719 1.4222 1.3703 1.2241 1.5685 1.5541 1.5379 1.5441 1.556 1.0989 1.5375 1.534 1.0966 1.0983 1.0971 1.0946 1.0978 1.0905 1.0963 1.0953 1.0947 1.0945 1.0958 1.0953 1.0937 1.0905 1.0967 1.5187 1.5241 1.5265 1.0972 1.0948 1.0956 1.0955 1.095 1.0954 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 5 5 5 7 7 8 1 1 1 4 4 6 5 5 5 10 10 11 2 2 2 4 4 18 4 4 4 20 20 21 4 4 4 23 23 24 6 6 6 26 26 27 6 6 6 29 29 30 2 2 3 12 12 12 14 14 15 13 13 13 34 34 35 13 13 13 37 37 38 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 32 12 7 8 9 8 9 9 4 6 16 6 16 16 10 11 17 11 17 17 4 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 13 13 14 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 107.8566 115.8581 110.0365 112.6631 109.9647 107.1358 108.3447 108.565 108.3446 109.7952 106.1004 117.2845 107.2653 107.4704 109.7272 114.4258 109.4222 107.9287 106.1308 108.871 111.1233 108.7481 109.2354 109.8386 110.4475 107.3549 111.967 110.5563 113.1487 106.503 109.7466 104.4563 110.8172 111.5367 111.7899 107.3864 107.0917 107.9995 111.5479 110.957 111.2528 106.5918 108.338 107.9599 112.0581 111.5157 110.7465 110.4358 106.9376 104.8086 125.4072 109.7727 124.8181 109.7245 110.7671 108.1868 110.9815 109.5448 107.5632 110.9561 111.2891 110.7964 108.2395 108.0211 107.3939 110.8237 110.7384 111.4911 108.0669 108.0539 107.5229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 12 12 12 7 7 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 1 1 1 4 4 4 16 16 16 5 5 5 11 11 11 17 17 17 5 5 5 10 10 10 17 17 17 2 2 2 3 3 3 12 12 12 15 15 15 33 33 33 12 12 12 14 14 14 33 33 33 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 5 7 7 7 12 12 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 6 16 4 18 19 3 13 1 6 16 1 6 16 1 6 16 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 11 17 10 11 17 10 11 17 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 33 14 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 153.6574 -77.0983 38.7495 -179.9994 -58.9798 57.8963 -0.0013 -179.4979 -54.3028 -179.2265 59.8399 -173.7841 61.2922 -59.6414 64.9663 -59.9574 179.109 -62.1775 177.4459 59.22 60.6173 -59.7594 -177.9852 177.5693 57.1926 -61.0333 40.8435 159.4241 -83.8134 -80.3063 38.2743 155.0368 162.8868 -78.5326 38.2299 -177.1003 -57.5144 63.5185 -56.8022 62.7836 -176.1834 59.2262 178.812 -60.155 55.1072 176.5757 -60.9582 179.3029 -59.2287 63.2374 -59.8707 61.5977 -175.9362 -62.4328 178.8822 58.6668 172.2758 53.5908 -66.6246 55.6954 -62.9896 176.795 -40.7303 83.6508 -160.0463 81.7211 -153.8978 -37.5949 -163.4955 -39.1144 77.1885 89.0892 -148.038 -30.3746 -90.411 32.4618 150.1252 -178.45 60.9567 -58.4617 58.804 -61.7893 178.7923 -59.8218 179.5849 60.1665 176.3207 56.4001 -63.2752 -61.5383 178.5411 58.8659 58.2767 -61.6439 178.6808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8810 LenP2D= 28461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.38D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00208 0.00246 0.00318 0.00356 0.00408 0.00434 0.00478 0.00497 0.00876 0.01097 0.01365 0.02081 0.03329 0.03633 0.04043 0.04216 0.04517 0.04660 0.04718 0.04845 0.05005 0.05085 0.05280 0.05344 0.05360 0.05395 0.05508 0.05545 0.05561 0.05567 0.05582 0.05595 0.05650 0.05681 0.05716 0.05759 0.05811 0.05892 0.08245 0.11518 0.13559 0.14374 0.14825 0.15201 0.15547 0.15774 0.15930 0.15943 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16016 0.16024 0.16041 0.16073 0.16135 0.16171 0.16416 0.16778 0.17006 0.17451 0.17710 0.21225 0.22091 0.23937 0.24745 0.25196 0.26178 0.27018 0.28069 0.28433 0.28641 0.29168 0.29208 0.29708 0.30900 0.31158 0.32142 0.32917 0.33873 0.33920 0.33954 0.34013 0.34051 0.34068 0.34101 0.34155 0.34164 0.34177 0.34196 0.34206 0.34211 0.34243 0.34272 0.34292 0.34296 0.34352 0.34446 0.34560 0.34972 0.35239 0.39270 0.41233 0.50236 0.52866 0.88502 RFO step: Lambda=-1.77843953D-07. 1 2 0.00130862 0.00000085 0.00000062 0.00000004 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 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 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 2.80246 1.86777 2.82769 2.63867 2.36822 2.96012 2.92097 2.92873 2.93501 2.96981 2.10146 2.92581 2.92872 2.09473 2.08892 2.08322 2.08629 2.09059 2.08708 2.09043 2.08381 2.08777 2.08486 2.08901 2.09661 2.09294 2.08458 2.08986 2.88669 2.93858 2.91998 2.08854 2.08795 2.08787 2.08758 2.08802 2.08770 2.08617 1.89980 2.03293 1.89687 1.94734 1.93364 1.90652 1.86000 1.91710 1.82057 1.97102 1.88868 2.01681 1.87813 1.88328 1.96384 1.92902 1.89898 1.91163 1.86574 1.89226 1.89144 1.88971 1.88623 1.94314 1.94031 1.91133 1.94562 1.91389 1.94805 1.88060 1.89916 1.87390 1.92675 1.93492 1.93862 1.90153 1.87459 1.88573 1.94940 1.91853 1.94840 1.88672 1.89431 1.86343 1.92667 1.96034 1.93362 1.87865 1.87879 1.88285 2.14783 1.93798 2.19693 1.89389 1.92802 1.87890 1.94257 1.89509 1.92378 1.91702 1.92678 1.94483 1.89081 1.89017 1.89297 1.92238 1.94663 1.92389 1.88934 1.89719 1.88311 2.99557 -1.08414 0.99945 -3.00761 -0.89774 1.17113 0.03956 -3.07200 -1.05144 3.05727 0.95213 3.12845 0.95397 -1.15117 0.98657 -1.18791 2.99015 -1.08173 3.12500 0.98878 1.04662 -1.02984 3.11713 3.11682 1.04036 -1.09586 1.01154 3.09264 -1.11627 -1.08609 0.99500 3.06928 -3.12034 -1.03924 1.03504 -3.07897 -0.97013 1.12671 -1.01837 1.09047 -3.09588 1.04489 -3.12946 -1.03262 0.34775 2.49090 -1.71642 2.44189 -1.69814 0.37772 -1.73896 0.40420 2.48006 -1.03800 -3.13222 1.08650 3.09230 0.99808 -1.06639 1.04561 -1.04860 -3.11307 -1.13241 0.96434 3.07129 1.04089 3.13764 -1.03860 3.07084 -1.11559 0.99135 1.69694 -2.45228 -0.35093 -1.41359 0.72038 2.82172 -3.10944 1.08979 -1.01485 1.04866 -1.03530 -3.13994 -1.07194 3.12729 1.02265 -3.07838 1.10652 -0.98495 -0.97325 -3.07154 1.12018 1.13054 -0.96774 -3.05921 0.00008 0.00003 -0.00001 0.00004 0.00005 0.00010 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00004 0.00003 0.00004 -0.00003 -0.00007 0.00002 0.00000 0.00008 -0.00005 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00002 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00003 0.00002 0.00002 0.00002 -0.00007 -0.00001 0.00002 0.00006 0.00000 -0.00003 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 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0.00012 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 0.00008 0.00009 0.00009 0.00008 0.00008 0.00008 0.00010 0.00010 0.00010 0.00023 0.00006 -0.00002 0.00014 0.00006 0.00050 0.00005 0.00014 0.00008 -0.00003 0.00006 0.00011 0.00006 -0.00002 0.00004 0.00002 0.00006 0.00003 0.00002 0.00008 0.00000 0.00002 0.00006 0.00004 0.00008 0.00005 -0.00005 0.00007 -0.00005 0.00012 0.00009 0.00002 0.00003 0.00003 0.00005 0.00004 0.00005 0.00005 0.00005 -0.00006 -0.00001 0.00020 0.00027 -0.00022 -0.00003 -0.00024 0.00018 0.00028 -0.00032 -0.00005 0.00014 -0.00024 0.00036 -0.00035 0.00011 -0.00030 -0.00003 0.00023 -0.00015 -0.00006 0.00000 -0.00010 0.00021 0.00009 0.00000 -0.00007 0.00013 0.00005 -0.00004 -0.00009 0.00004 0.00000 -0.00013 0.00000 -0.00014 0.00022 0.00011 0.00004 -0.00006 -0.00023 0.00028 -0.00017 -0.00032 0.00026 0.00005 -0.00017 0.00003 0.00014 -0.00007 0.00003 0.00004 -0.00007 -0.00006 0.00003 0.00000 0.00000 0.00009 -0.00004 -0.00003 -0.00004 0.00002 0.00005 0.00003 -0.00008 0.00004 0.00003 0.00002 0.00002 -0.00002 0.00099 0.00123 0.00089 -0.00034 -0.00058 -0.00050 -0.00003 0.00009 0.00045 -0.00001 0.00023 0.00060 0.00014 0.00038 0.00056 0.00011 0.00034 -0.00092 -0.00070 -0.00089 -0.00082 -0.00059 -0.00079 -0.00123 -0.00100 -0.00120 -0.00023 -0.00021 -0.00028 -0.00020 -0.00018 -0.00025 0.00009 0.00011 0.00004 0.00130 0.00133 0.00153 0.00142 0.00145 0.00165 0.00102 0.00105 0.00125 0.00065 0.00027 0.00040 0.00108 0.00069 0.00083 0.00104 0.00066 0.00080 -0.00205 -0.00187 -0.00166 -0.00164 -0.00146 -0.00124 -0.00173 -0.00155 -0.00134 -0.00126 -0.00151 -0.00113 -0.00125 -0.00151 -0.00112 -0.00132 -0.00158 -0.00119 0.00127 0.00120 0.00129 0.00140 0.00132 0.00142 -0.00103 -0.00102 -0.00102 -0.00092 -0.00091 -0.00090 -0.00103 -0.00102 -0.00102 -0.00095 -0.00094 -0.00096 -0.00107 -0.00106 -0.00108 -0.00101 -0.00100 -0.00102 0.00022 0.00006 -0.00001 0.00013 0.00007 0.00049 0.00004 0.00013 0.00008 -0.00001 0.00006 0.00011 0.00004 -0.00002 0.00004 0.00002 0.00006 0.00003 0.00003 0.00008 0.00000 0.00002 0.00006 0.00004 0.00008 0.00005 -0.00005 0.00008 -0.00004 0.00012 0.00009 0.00002 0.00004 0.00004 0.00005 0.00004 0.00005 0.00005 0.00005 -0.00006 -0.00002 0.00019 0.00027 -0.00019 -0.00001 -0.00026 0.00020 0.00030 -0.00030 -0.00012 0.00013 -0.00022 0.00042 -0.00035 0.00008 -0.00027 -0.00006 0.00020 -0.00015 -0.00006 0.00002 -0.00009 0.00020 0.00008 0.00003 -0.00010 0.00012 0.00005 -0.00003 -0.00008 0.00002 0.00004 -0.00015 0.00001 -0.00012 0.00021 0.00012 0.00003 -0.00005 -0.00021 0.00025 -0.00016 -0.00032 0.00022 0.00006 -0.00015 0.00005 0.00015 -0.00007 0.00003 0.00004 -0.00007 -0.00006 0.00003 0.00001 0.00000 0.00009 -0.00004 -0.00003 -0.00003 0.00003 0.00005 0.00003 -0.00008 0.00003 0.00003 0.00002 0.00001 -0.00002 0.00091 0.00109 0.00080 -0.00030 -0.00053 -0.00046 0.00004 -0.00001 0.00070 0.00025 0.00051 0.00082 0.00037 0.00063 0.00083 0.00038 0.00064 -0.00123 -0.00100 -0.00118 -0.00112 -0.00089 -0.00107 -0.00153 -0.00131 -0.00149 -0.00022 -0.00019 -0.00028 -0.00020 -0.00017 -0.00026 0.00008 0.00010 0.00001 0.00104 0.00109 0.00127 0.00116 0.00121 0.00140 0.00079 0.00084 0.00103 0.00051 0.00020 0.00028 0.00092 0.00061 0.00069 0.00085 0.00053 0.00062 -0.00187 -0.00171 -0.00150 -0.00152 -0.00135 -0.00114 -0.00158 -0.00141 -0.00120 -0.00134 -0.00161 -0.00123 -0.00125 -0.00151 -0.00114 -0.00136 -0.00162 -0.00125 0.00133 0.00126 0.00135 0.00127 0.00120 0.00129 -0.00091 -0.00091 -0.00090 -0.00080 -0.00079 -0.00078 -0.00092 -0.00091 -0.00091 -0.00086 -0.00085 -0.00087 -0.00098 -0.00097 -0.00100 -0.00091 -0.00090 -0.00092 2.80268 1.86783 2.82768 2.63880 2.36829 2.96061 2.92101 2.92886 2.93508 2.96980 2.10153 2.92592 2.92877 2.09471 2.08896 2.08324 2.08634 2.09062 2.08710 2.09051 2.08382 2.08779 2.08492 2.08905 2.09669 2.09299 2.08453 2.08994 2.88665 2.93870 2.92007 2.08857 2.08798 2.08790 2.08763 2.08806 2.08775 2.08622 1.89985 2.03287 1.89686 1.94754 1.93391 1.90634 1.85999 1.91684 1.82077 1.97132 1.88838 2.01669 1.87826 1.88307 1.96425 1.92867 1.89905 1.91135 1.86568 1.89247 1.89129 1.88965 1.88625 1.94304 1.94051 1.91141 1.94565 1.91380 1.94817 1.88066 1.89913 1.87382 1.92677 1.93496 1.93846 1.90154 1.87447 1.88594 1.94951 1.91855 1.94836 1.88651 1.89457 1.86327 1.92635 1.96056 1.93367 1.87850 1.87884 1.88299 2.14776 1.93802 2.19697 1.89382 1.92796 1.87893 1.94258 1.89509 1.92387 1.91698 1.92675 1.94479 1.89084 1.89021 1.89300 1.92231 1.94667 1.92393 1.88935 1.89720 1.88310 2.99648 -1.08306 1.00025 -3.00791 -0.89827 1.17066 0.03960 -3.07201 -1.05074 3.05751 0.95264 3.12927 0.95434 -1.15054 0.98740 -1.18753 2.99078 -1.08296 3.12400 0.98760 1.04550 -1.03073 3.11605 3.11528 1.03905 -1.09735 1.01133 3.09244 -1.11655 -1.08629 0.99483 3.06902 -3.12026 -1.03914 1.03505 -3.07793 -0.96904 1.12799 -1.01721 1.09168 -3.09448 1.04568 -3.12861 -1.03159 0.34826 2.49110 -1.71613 2.44281 -1.69754 0.37842 -1.73811 0.40473 2.48068 -1.03988 -3.13392 1.08500 3.09078 0.99673 -1.06753 1.04403 -1.05001 -3.11427 -1.13375 0.96273 3.07005 1.03964 3.13612 -1.03974 3.06949 -1.11721 0.99011 1.69827 -2.45102 -0.34959 -1.41232 0.72158 2.82302 -3.11035 1.08888 -1.01575 1.04786 -1.03609 -3.14072 -1.07286 3.12637 1.02174 -3.07924 1.10567 -0.98582 -0.97423 -3.07251 1.11919 1.12963 -0.96864 -3.06013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000019 0.005638 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.620469e-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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 5 32 7 12 12 5 7 8 9 6 16 10 11 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 13 14 15 33 34 35 36 37 38 39 1.483 0.9884 1.4964 1.3963 1.2532 1.5664 1.5457 1.5498 1.5531 1.5716 1.112 1.5483 1.5498 1.1085 1.1054 1.1024 1.104 1.1063 1.1044 1.1062 1.1027 1.1048 1.1033 1.1055 1.1095 1.1075 1.1031 1.1059 1.5276 1.555 1.5452 1.1052 1.1049 1.1049 1.1047 1.1049 1.1048 1.104 -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 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 5 7 5 5 5 7 7 8 1 1 1 4 4 6 5 5 5 10 10 11 2 2 2 4 4 18 4 4 4 20 20 21 4 4 4 23 23 24 6 6 6 26 26 27 6 6 6 29 29 30 2 2 3 12 12 12 14 14 15 13 13 13 34 34 35 13 13 13 37 37 38 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 32 12 7 8 9 8 9 9 4 6 16 6 16 16 10 11 17 11 17 17 4 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 13 13 14 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 108.8505 116.4782 108.6828 111.5745 110.7895 109.2358 106.5704 109.842 104.311 112.931 108.2135 115.5547 107.6089 107.9041 112.5196 110.5247 108.8033 109.5282 106.8992 108.4187 108.3713 108.2726 108.073 111.3335 111.1715 109.5111 111.4756 109.6581 111.6153 107.7506 108.8139 107.3666 110.3946 110.8626 111.0747 108.9496 107.4063 108.0444 111.6921 109.9235 111.6354 108.1011 108.5362 106.7668 110.3898 112.3191 110.788 107.6388 107.6469 107.8793 123.0617 111.0383 125.875 108.5119 110.4674 107.6532 111.3008 108.5804 110.2246 109.8372 110.3962 111.4305 108.3357 108.2986 108.4594 110.1444 111.5339 110.231 108.2511 108.7008 107.8943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 32 32 32 12 12 12 7 7 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 1 1 1 4 4 4 16 16 16 5 5 5 11 11 11 17 17 17 5 5 5 10 10 10 17 17 17 2 2 2 3 3 3 12 12 12 15 15 15 33 33 33 12 12 12 14 14 14 33 33 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 5 5 5 7 7 7 12 12 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 6 16 4 18 19 3 13 1 6 16 1 6 16 1 6 16 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 11 17 10 11 17 10 11 17 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 33 14 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 171.6332 -62.1168 57.2642 -172.3235 -51.4366 67.1006 2.2667 -176.0125 -60.2431 175.1685 54.5532 179.2468 54.6583 -65.957 56.5264 -68.062 171.3227 -61.9785 179.0494 56.6529 59.9667 -59.0054 178.5981 178.5804 59.6083 -62.7883 57.9572 177.1951 -63.9575 -62.2285 57.0094 175.8568 -178.7821 -59.5442 59.3032 -176.4119 -55.5843 64.5558 -58.3484 62.4792 -177.3807 59.8676 -179.3048 -59.1647 19.9246 142.7182 -98.3435 139.9101 -97.2963 21.642 -99.6349 23.1587 142.097 -59.4732 -179.4628 62.2518 177.1755 57.1858 -61.0996 59.9092 -60.0804 -178.3658 -64.8821 55.2527 175.9718 59.6385 179.7733 -59.5076 175.9464 -63.9187 56.8004 97.2274 -140.5054 -20.107 -80.9927 41.2745 161.6729 -178.1577 62.4403 -58.1467 60.0838 -59.3183 -179.9052 -61.4177 179.1803 58.5933 -176.3781 63.3988 -56.4334 -55.763 -175.9861 64.1817 64.7754 -55.4477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 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0.000000 3.814210 2.910009 4.798253 1.549818 2.577014 3.105363 2.523813 0.000000 2.836051 3.809500 5.134623 1.553139 2.567678 3.224246 2.484109 2.539338 0.000000 2.785408 5.475011 7.505422 3.899002 2.594372 1.548274 5.058965 4.612529 4.167927 0.000000 3.791776 4.671006 6.986233 3.523138 2.565077 1.549814 4.733053 3.375687 4.431169 2.530467 0.000000 4.560109 1.396322 1.253207 3.760280 4.262912 5.719797 2.460064 4.147991 4.936116 6.770081 6.001145 0.000000 5.485734 2.411353 2.479455 4.862844 5.066074 6.380785 3.802440 5.020499 6.213246 7.394938 6.337147 1.527569 0.000000 5.551686 3.274088 3.214115 5.596774 5.445691 6.768139 4.540052 6.054079 6.902590 7.504233 6.791374 2.501996 1.555031 0.000000 6.927939 3.647793 2.961418 6.046827 6.469800 7.767871 4.903856 6.002143 7.316569 8.867710 7.658218 2.524240 1.545185 2.559575 0.000000 2.113491 2.471319 4.672583 2.178137 1.112046 2.186542 2.686568 2.840817 3.506755 3.154997 2.537336 3.742637 4.263267 4.582629 5.717043 0.000000 3.108972 4.801411 6.864832 2.669302 2.195792 1.108482 4.173650 2.926572 2.797268 2.150270 2.171693 6.189090 6.997367 7.543294 8.295405 3.021470 0.000000 3.825457 2.120902 2.601237 2.203258 3.509728 4.833854 1.105408 2.773742 2.727867 5.990880 5.562014 2.665888 4.112884 5.055556 4.913641 3.721718 4.842975 0.000000 2.438663 2.116086 2.836075 2.198934 2.750032 4.265484 1.102392 3.497125 2.751371 5.056374 5.226629 2.774371 4.131249 4.526113 5.296543 2.984731 4.551637 1.803106 0.000000 4.162192 2.579093 4.622292 2.207626 2.826711 3.402334 2.802807 1.104015 3.513861 4.915163 3.247521 3.753273 4.328065 5.414403 5.294885 2.644772 3.511626 3.155325 3.811156 0.000000 4.592672 3.250045 4.686208 2.186182 3.532526 4.142032 2.733198 1.106293 2.770405 5.616187 4.454885 4.249832 5.236529 6.430186 5.986886 3.818899 3.816753 2.519689 3.761924 1.785345 0.000000 4.185148 3.937878 5.895074 2.209701 2.877013 2.808489 3.500567 1.104434 2.797590 4.306935 2.967395 5.220674 6.014840 6.996928 7.017001 3.292578 2.354767 3.779278 4.369288 1.795846 1.781306 0.000000 3.819540 4.086626 5.038273 2.198500 3.531812 4.236948 2.705484 2.785207 1.106210 5.258108 5.308401 5.032582 6.400920 7.244274 7.316580 4.345782 3.722517 2.478833 3.084112 3.799345 2.556757 3.140363 0.000000 2.442448 4.132470 5.222351 2.201830 2.785630 3.555453 2.746283 3.507317 1.102706 4.137261 4.947198 5.147881 6.470440 6.946459 7.637808 3.757956 3.294483 3.102454 2.552402 4.374060 3.788199 3.812336 1.797749 0.000000 3.291786 4.652992 6.176025 2.206094 2.862185 2.935317 3.468006 2.789294 1.104799 3.810106 4.144351 5.877080 7.058956 7.755293 8.190748 3.888215 2.180437 3.742743 3.782431 3.815902 3.121423 2.592473 1.781987 1.786412 0.000000 2.557451 5.714824 7.533580 3.982546 2.861770 2.208406 5.055945 4.949753 3.897080 1.103259 3.506677 6.959038 7.751964 7.817942 9.221246 3.638329 2.505217 5.936692 4.873715 5.424534 5.845617 4.715066 4.983150 3.617670 3.560683 0.000000 3.874721 6.420947 8.520187 4.735817 3.548258 2.187614 6.017305 5.219851 4.903391 1.105455 2.745315 7.749044 8.322271 8.474225 9.773548 4.070751 2.480991 6.897511 6.094474 5.525863 6.213199 4.703493 5.950710 4.964202 4.336194 1.788032 0.000000 2.903419 5.505835 7.506737 4.391633 2.885601 2.212415 5.323978 5.161124 4.898468 1.109480 2.805115 6.704727 7.157624 7.064284 8.674956 3.106180 3.093813 6.350710 5.228560 5.269726 6.210520 5.003298 5.995804 4.782006 4.720495 1.796213 1.777807 0.000000 3.895342 4.688011 6.979449 4.050773 2.851384 2.196501 5.008776 4.061252 5.127136 2.773801 1.107535 5.911236 6.033633 6.286236 7.406894 2.452137 3.096352 5.940062 5.398694 3.715936 5.155939 3.873823 6.040193 5.511795 4.995792 3.805753 3.083770 2.589478 0.000000 4.226832 4.273094 6.582138 3.317099 2.800817 2.217496 4.458615 2.725186 4.381819 3.511466 1.103112 5.570470 5.867770 6.545261 7.060271 2.639831 2.565420 5.151969 5.155467 2.409434 3.740053 2.343599 5.087207 5.087244 4.180368 4.385534 3.773662 3.825752 1.784349 0.000000 4.657685 5.754443 8.067355 4.428364 3.533792 2.200354 5.744435 4.161198 5.120001 2.778142 1.105908 7.090852 7.406362 7.862100 8.696857 3.626221 2.498005 6.523026 6.236444 4.112910 5.177310 3.509390 5.983056 5.650180 4.621307 3.787077 2.531266 3.154600 1.786696 1.785767 0.000000 0.988380 4.047446 5.635752 3.283593 2.030602 2.744822 3.674181 4.569300 3.781520 2.534155 3.839664 5.068347 5.792269 5.629369 7.297299 2.354632 3.517643 4.717589 3.233250 4.776500 5.436759 4.864009 4.793841 3.356936 4.110691 2.377008 3.625730 2.305621 3.713838 4.457775 4.645407 0.000000 5.396612 2.412122 3.303915 4.645152 4.723927 5.857030 3.904267 4.571423 6.118408 6.936285 5.584856 2.139841 1.105210 2.175970 2.188569 3.814576 6.499067 4.325343 4.413118 3.712106 4.911959 5.464247 6.390158 6.501526 6.834468 7.432616 7.778812 6.700075 5.252717 5.048497 6.612040 5.661369 0.000000 6.425513 4.184330 4.215579 6.488495 6.233582 7.435678 5.538013 6.811364 7.863372 8.141861 7.267753 3.466990 2.192033 1.104894 2.804777 5.273817 8.266269 6.059211 5.585801 6.053406 7.222085 7.701828 8.232066 7.950714 8.662535 8.551357 9.054999 7.614945 6.651561 7.006031 8.292402 6.406870 2.518730 0.000000 5.933602 3.786017 3.039800 6.081819 6.040894 7.461465 4.841904 6.681228 7.239631 8.138155 7.653051 2.768327 2.199170 1.104851 2.807214 5.302015 8.193212 5.239987 4.651252 6.160274 6.956709 7.677702 7.502587 7.168450 8.176119 8.324361 9.159019 7.715950 7.194382 7.439174 8.741210 6.044603 3.097388 1.791519 0.000000 4.712264 3.090408 3.554356 5.126656 4.719137 5.997939 4.235929 5.754810 6.416101 6.586715 6.091696 2.748627 2.212189 1.104699 3.527181 3.849501 6.849188 4.957684 4.100243 5.183289 6.287213 6.620177 6.906032 6.376971 7.211308 6.890697 7.565485 6.076212 5.524676 6.002131 7.152955 4.667693 2.524288 1.790977 1.792756 0.000000 7.667345 4.502920 4.009642 6.909633 7.177865 8.396329 5.856421 6.804472 8.253923 9.450591 8.132762 3.484015 2.187334 2.772553 1.104931 6.319031 8.998859 5.953352 6.234175 5.991017 6.865578 7.764135 8.317282 8.579883 9.085098 9.882345 10.322648 9.164452 7.767646 7.541523 9.139813 7.934148 2.561349 2.562395 3.103643 3.797019 0.000000 7.209255 3.764391 3.215647 5.963888 6.585742 7.808780 4.919374 5.676291 7.193888 9.042080 7.645273 2.821622 2.204826 3.528971 1.104763 5.908359 8.216062 4.754771 5.499065 4.971071 5.509506 6.666643 7.076792 7.650895 8.022903 9.419916 9.895586 8.966822 7.523920 6.920001 8.640985 7.681307 2.522789 3.802690 3.841099 4.386855 1.790522 0.000000 7.227634 4.077047 2.708693 6.454439 6.958716 8.360659 5.136877 6.578406 7.584346 9.404706 8.417971 2.745687 2.187710 2.841479 1.103954 6.298984 8.860114 5.034511 5.369785 6.006026 6.476993 7.643134 7.507472 7.798087 8.540634 9.646215 10.366335 9.220829 8.192069 7.872639 9.484732 7.626117 3.101810 3.212401 2.641239 3.847284 1.794933 1.785692 0.000000 0.9359486 0.2817598 0.2628348 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= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8784 LenP2D= 28297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.82D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -695.958457192438 -696.010308245499 -0.051851053061 -696.293620257307 -0.283312011808 -695.263716137909 1.029904119398 -696.308571550491 -1.044855412582 -696.422972591827 -0.114401041336 -696.424682401531 -0.001709809704 -696.424829869091 -0.000147467560 -696.424856724317 -0.000026855226 -696.424924016788 -0.000067292470 -696.424924225790 -0.000000209002 -696.424924419512 -0.000000193722 -696.424924562499 -0.000000142988 -696.424924613286 -0.000000050787 -696.424924614413 -0.000000001127 -696.424924614480 -0.000000000067 -696.424924614465 0.000000000015 -696.424924614 17 6.937435061562e+02 -3.851207172068e+03 1.347750143352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.81811005e-01 8.79623905e-01 -7.88909062e-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 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 0.002925229 -0.015303368 0.026652851 -0.001234111 0.018469293 -0.016232944 0.009856723 -0.029483739 0.028260553 -0.000908529 -0.000980880 0.002354757 -0.001302569 -0.004051214 -0.025388919 -0.000758702 0.004951582 -0.002394021 -0.028788149 -0.019505465 0.020738735 0.005161333 -0.002337310 -0.005929719 0.005460680 -0.000767195 0.004824513 0.000731022 0.000001118 0.006092436 -0.008037852 -0.000882200 -0.000763776 0.008989115 0.030921213 -0.026228367 0.005122594 -0.003434150 -0.007034019 -0.005713753 0.007586760 0.005369514 0.004816545 -0.004460057 0.000294094 0.004674953 0.004423436 -0.012987700 -0.001938514 -0.007037223 0.003698791 -0.000071216 -0.006458028 -0.001522214 -0.001101153 0.000956765 0.005462538 0.000697580 0.004163999 -0.003892512 0.006225160 -0.004034582 0.001454795 -0.007046083 0.001863527 -0.001611332 0.002931171 -0.005992295 -0.002387469 -0.000475177 0.001970183 0.006200943 -0.005162750 0.001696236 -0.002778793 0.000321253 0.001359417 0.007808566 -0.004746846 0.001176113 -0.002204901 0.004677562 0.006258500 -0.004151424 0.005260744 0.000717146 -0.004560756 0.002931948 -0.006394440 -0.005196798 -0.005064791 0.005511497 0.000649990 0.000563581 0.012470078 0.007424123 -0.006195125 0.002149133 -0.002932368 0.003462478 0.004147987 -0.003190069 0.003992617 -0.001541309 0.004991961 -0.005999620 0.003441529 0.000936224 0.002326134 0.005129420 -0.003461832 0.001524784 -0.005366006 -0.003409372 0.001891735 -0.001335468 0.005043921 0.030921213 0.008942190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -696.442201771835 -696.442265760590 -0.000063988754 -696.442265545352 0.000000215237 -696.442290159239 -0.000024613887 -696.442289039189 0.000001120050 -696.442290587447 -0.000001548259 -696.442290590731 -0.000000003284 -696.442290599630 -0.000000008899 -696.442290599727 -0.000000000097 -696.442290599739 -0.000000000013 -696.442290600 10 6.928821035256e+02 -3.826592953544e+03 1.336126381086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796195 -18.754284 -18.749949 -10.015802 -9.944033 -9.938560 -9.917899 -9.917252 -9.905752 -9.890748 -9.887663 -9.885134 -9.884189 -9.882229 -9.878596 -0.996088 -0.923031 -0.917898 -0.749564 -0.727976 -0.713619 -0.633770 -0.620374 -0.617591 -0.613683 -0.605614 -0.560074 -0.517093 -0.488946 -0.473641 -0.457770 -0.445420 -0.425567 -0.413128 -0.401682 -0.394571 -0.386031 -0.381842 -0.376929 -0.366248 -0.355028 -0.343174 -0.341713 -0.337828 -0.333763 -0.332039 -0.324754 -0.316525 -0.312151 -0.302210 -0.298184 -0.296488 -0.294692 -0.286975 -0.283233 -0.280416 -0.256473 -0.247273 -0.217235 -0.213030 -0.036707 0.036321 0.056467 0.080087 0.091110 0.099063 0.105173 0.109419 0.110066 0.117215 0.119902 0.125309 0.127324 0.134741 0.141290 0.143912 0.152517 0.154210 0.158536 0.163234 0.168079 0.173350 0.178696 0.181034 0.184441 0.187144 0.190559 0.190772 0.199360 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29.115604 29.118114 29.117094 15.956679 15.960170 15.957626 15.959154 15.958071 15.959039 15.957196 15.956901 15.956749 15.957148 15.956096 15.956108 2.485131 2.547989 2.773498 1.466996 1.424011 1.385170 1.587199 1.320552 1.356645 1.386785 1.509681 1.514579 1.392474 1.721420 1.479406 1.309068 1.243307 1.259388 1.300357 1.123047 1.379218 1.298550 1.083623 1.514267 1.129003 1.167514 1.153081 1.054111 1.215299 1.252666 1.082052 1.342597 1.278243 1.357783 1.269547 1.334017 1.562328 1.287037 1.698223 1.540678 1.407387 1.774780 2.256660 2.342444 2.231491 2.297520 1.437938 1.998079 1.176769 1.244306 1.301138 1.228109 1.084685 1.149780 1.087103 1.168451 1.245921 1.190476 1.220844 1.342126 1.247892 1.139338 1.177571 1.262216 1.194250 1.588840 1.097712 1.215318 1.135876 1.333517 1.182106 1.054935 1.196027 1.305869 1.243561 1.378667 1.308826 1.418633 1.313848 1.607765 1.373575 1.555304 1.573935 1.882508 1.316519 1.460155 1.454101 1.438979 1.328119 1.586054 1.564949 1.294477 1.323063 1.678702 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37 38 39 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 -0.455639 -0.250733 -0.216208 0.321720 -0.136003 -0.074318 -0.361265 -0.758910 -0.786018 -0.774252 -0.709595 0.255637 -0.189518 -0.698231 -0.698807 0.210140 0.238833 0.223501 0.267011 0.224269 0.225016 0.216703 0.212487 0.252115 0.220247 0.223226 0.230006 0.211999 0.212385 0.216130 0.216515 0.348951 0.233373 0.224896 0.229555 0.223949 0.215014 0.222210 0.233613 0.00000 -9.93856 -9.91790 -9.91725 -9.90575 -9.89075 -9.88766 -9.88513 -9.88419 -9.88223 -9.87860 -0.99609 -0.92303 -0.91790 -0.74956 -0.72798 -0.71362 -0.63377 -0.62037 -0.61759 -0.61368 -0.60561 -0.56007 -0.51709 -0.48895 -0.47364 -0.45777 -0.44542 -0.42557 -0.41313 -0.40168 -0.39457 -0.38603 -0.38184 -0.37693 -0.36625 -0.35503 -0.34317 -0.34171 -0.33783 -0.33376 -0.33204 -0.32475 -0.31653 -0.31215 -0.30221 -0.29818 -0.29649 -0.29469 -0.28697 -0.28323 -0.28042 -0.25647 -0.24727 -0.21724 -0.21303 -0.03671 0.03632 0.05647 0.08009 0.09111 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22.63935 22.64351 22.65629 22.65860 22.68629 22.70887 41.52044 41.53514 41.56293 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79620 -18.75428 -18.74995 -10.01580 -9.94403 -9.93856 -9.91790 -9.91725 -9.90575 -9.89075 -9.88766 -9.88513 -9.88419 -9.88223 -9.87860 -0.99609 -0.92303 -0.91790 -0.74956 -0.72798 -0.71362 -0.63377 -0.62037 -0.61759 -0.61368 -0.60561 -0.56007 -0.51709 -0.48895 -0.47364 -0.45777 -0.44542 -0.42557 -0.41313 -0.40168 -0.39457 -0.38603 -0.38184 -0.37693 -0.36625 -0.35503 -0.34317 -0.34171 -0.33783 -0.33376 -0.33204 -0.32475 -0.31653 -0.31215 -0.30221 -0.29818 -0.29649 -0.29469 -0.28697 -0.28323 -0.28042 -0.25647 -0.24727 -0.21724 -0.21303 -0.03671 0.03632 0.05647 0.08009 0.09111 0.09906 0.10517 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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 1.13234 0.85948 0.94069 0.93247 1.34027 1.07270 1.02718 0.52950 0.30590 0.33558 1.13240 0.85928 0.94964 0.90012 1.01585 1.19277 1.20703 0.19554 0.40831 0.42968 1.13253 0.85916 0.97629 0.85355 1.25741 1.07324 1.04633 0.42149 0.31784 0.30885 1.17438 0.81394 0.72730 0.50253 0.85200 0.85296 0.86377 -0.00398 0.00037 -0.04255 1.17451 0.81397 0.73859 0.60826 0.91092 0.90661 0.69974 0.08731 0.16726 -0.01498 1.17435 0.81410 0.72453 0.55359 0.85857 0.89492 0.85228 0.06912 0.09211 0.02331 1.17445 0.81401 0.74579 0.65137 0.82442 0.85681 0.89269 0.05059 0.14736 0.16400 1.17424 0.81426 0.72199 0.71858 0.92398 0.91644 0.86933 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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 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 -0.476088 -0.290601 -0.246686 0.259278 -0.092208 -0.056866 -0.321491 -0.754188 -0.739233 -0.765698 -0.739291 0.272721 -0.185376 -0.686124 -0.690403 0.220486 0.208834 0.226189 0.266970 0.233558 0.210430 0.217281 0.205375 0.256377 0.209050 0.247859 0.221315 0.197233 0.205741 0.247730 0.214142 0.346901 0.230842 0.219794 0.230863 0.224682 0.212106 0.220038 0.238457 0.00000 -8.15182857e-01 8.60648022e-01 -7.89523642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0720 2.1875 -2.0068 3.6202 -94.2501 -90.2289 -97.4359 4.6106 -4.2804 3.4731 -0.2784 3.7427 -3.4643 4.6106 -4.2804 3.4731 0.0257 -7.9785 11.7233 -0.5163 25.4989 -19.6301 6.0739 2.3722 7.8708 1.2489 -4421.3678 -1020.7784 -716.8268 61.8622 31.5875 -12.6765 62.0653 56.7138 61.8285 -925.1050 -874.2024 -286.6328 37.3240 -4.6207 -3.3511 0 -696.4422906 9.845E-9 2.127E-5 -0.2070094,2.7826211,-2.5756117,3.4278852,-3.1823788,2.5821817 C01 [X(C12H24O3)] -0.8151829 0.860648 -0.7895236 @ 0.000039758 0.000015358 0.000062405 -0.000053273 -0.000038652 -0.000035897 0.000012398 -0.000037350 0.000027640 -0.000016776 -0.000051398 -0.000022065 -0.000021486 0.000063892 -0.000043502 0.000051910 -0.000046255 0.000005942 0.000013903 0.000037323 0.000022781 -0.000001552 -0.000007811 -0.000003224 -0.000017298 -0.000004001 0.000017356 -0.000010703 0.000020283 -0.000015012 0.000018527 -0.000041006 -0.000025396 0.000028224 0.000066407 0.000019383 -0.000005682 -0.000013509 -0.000033842 0.000008249 0.000010593 0.000015527 0.000001115 -0.000013868 0.000000789 -0.000003026 0.000024462 -0.000002142 -0.000006170 0.000006264 0.000028511 -0.000005737 -0.000011639 -0.000000653 0.000012092 0.000008418 0.000010996 -0.000000254 0.000004259 -0.000014622 -0.000001971 -0.000015416 0.000015966 0.000000248 -0.000013144 -0.000008776 0.000004679 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EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:10,11,14,15,8,9,7,6,13,5,12,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:11.3,14.1/rA:39OOO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s4;s6;s6;s2s3;s12;s13;s13;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20753.inp" -scrdir="/scratch/" chk=000006490-Freq.chk nprocshared=8 mem=21GB #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 000006490 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000328 0.000068 0.092627 0.027606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.104046e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.1421911983 198 456 198 60 60 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 39 39 39 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 0 192.12659999999994 AuxInfo=1/0/N:10,11,14,15,8,9,7,6,13,5,12,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:11.3,14.1/rA:39OOO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s4;s6;s6;s2s3;s12;s13;s13;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.469805 0.000000 5.042824 2.330131 0.000000 2.408609 2.467028 4.269158 0.000000 1.482996 2.929917 4.986478 1.566428 0.000000 2.546601 4.347578 6.506600 2.654680 1.571555 0.000000 2.831287 1.496350 2.762727 1.545711 2.528657 3.974471 0.000000 3.814210 2.910009 4.798253 1.549818 2.577014 3.105364 2.523813 0.000000 2.836050 3.809500 5.134623 1.553140 2.567678 3.224247 2.484108 2.539338 0.000000 2.785408 5.475010 7.505422 3.899001 2.594371 1.548273 5.058965 4.612530 4.167927 0.000000 3.791776 4.671006 6.986233 3.523138 2.565077 1.549814 4.733053 3.375687 4.431169 2.530467 0.000000 4.560110 1.396322 1.253206 3.760280 4.262912 5.719798 2.460065 4.147991 4.936116 6.770081 6.001145 0.000000 5.485734 2.411353 2.479454 4.862843 5.066073 6.380785 3.802440 5.020499 6.213245 7.394938 6.337147 1.527569 0.000000 5.551686 3.274089 3.214115 5.596773 5.445691 6.768139 4.540051 6.054080 6.902589 7.504233 6.791374 2.501996 1.555031 0.000000 6.927939 3.647793 2.961418 6.046827 6.469800 7.767871 4.903857 6.002143 7.316568 8.867710 7.658218 2.524240 1.545185 2.559576 0.000000 2.113490 2.471319 4.672583 2.178137 1.112046 2.186543 2.686567 2.840817 3.506754 3.154997 2.537337 3.742637 4.263267 4.582629 5.717042 0.000000 3.108971 4.801411 6.864832 2.669302 2.195792 1.108481 4.173649 2.926572 2.797268 2.150270 2.171693 6.189090 6.997366 7.543293 8.295404 3.021470 0.000000 3.825457 2.120902 2.601237 2.203259 3.509728 4.833855 1.105409 2.773743 2.727867 5.990880 5.562015 2.665888 4.112883 5.055556 4.913640 3.721718 4.842976 0.000000 2.438663 2.116086 2.836075 2.198935 2.750033 4.265485 1.102393 3.497126 2.751371 5.056374 5.226630 2.774372 4.131248 4.526113 5.296543 2.984731 4.551637 1.803106 0.000000 4.162192 2.579092 4.622292 2.207625 2.826710 3.402334 2.802807 1.104014 3.513860 4.915163 3.247521 3.753272 4.328065 5.414403 5.294885 2.644772 3.511626 3.155326 3.811156 0.000000 4.592672 3.250045 4.686208 2.186182 3.532526 4.142033 2.733198 1.106293 2.770404 5.616187 4.454885 4.249832 5.236528 6.430187 5.986886 3.818898 3.816753 2.519689 3.761924 1.785345 0.000000 4.185148 3.937878 5.895073 2.209701 2.877012 2.808489 3.500567 1.104433 2.797591 4.306935 2.967395 5.220674 6.014839 6.996927 7.017000 3.292577 2.354767 3.779278 4.369289 1.795846 1.781306 0.000000 3.819540 4.086625 5.038273 2.198500 3.531812 4.236948 2.705484 2.785207 1.106210 5.258109 5.308402 5.032582 6.400920 7.244274 7.316579 4.345782 3.722518 2.478833 3.084112 3.799344 2.556757 3.140363 0.000000 2.442448 4.132470 5.222351 2.201830 2.785630 3.555453 2.746283 3.507317 1.102705 4.137261 4.947199 5.147882 6.470439 6.946458 7.637808 3.757956 3.294483 3.102454 2.552402 4.374059 3.788199 3.812336 1.797749 0.000000 3.291785 4.652992 6.176025 2.206094 2.862184 2.935317 3.468005 2.789294 1.104799 3.810106 4.144351 5.877080 7.058956 7.755293 8.190748 3.888214 2.180438 3.742744 3.782431 3.815901 3.121423 2.592474 1.781987 1.786412 0.000000 2.557450 5.714824 7.533580 3.982546 2.861770 2.208406 5.055944 4.949753 3.897080 1.103259 3.506678 6.959038 7.751964 7.817942 9.221246 3.638328 2.505217 5.936692 4.873715 5.424533 5.845617 4.715067 4.983150 3.617670 3.560683 0.000000 3.874721 6.420947 8.520187 4.735817 3.548258 2.187614 6.017304 5.219852 4.903391 1.105455 2.745316 7.749044 8.322271 8.474224 9.773548 4.070752 2.480991 6.897512 6.094474 5.525863 6.213199 4.703494 5.950710 4.964202 4.336194 1.788032 0.000000 2.903419 5.505834 7.506737 4.391633 2.885600 2.212415 5.323977 5.161124 4.898468 1.109480 2.805115 6.704726 7.157624 7.064283 8.674955 3.106180 3.093812 6.350710 5.228561 5.269725 6.210519 5.003298 5.995804 4.782006 4.720495 1.796213 1.777807 0.000000 3.895343 4.688011 6.979450 4.050772 2.851384 2.196501 5.008776 4.061252 5.127136 2.773801 1.107535 5.911236 6.033633 6.286236 7.406894 2.452138 3.096351 5.940063 5.398695 3.715936 5.155939 3.873822 6.040193 5.511795 4.995792 3.805754 3.083771 2.589478 0.000000 4.226832 4.273093 6.582137 3.317098 2.800817 2.217496 4.458615 2.725186 4.381819 3.511466 1.103112 5.570470 5.867769 6.545260 7.060270 2.639831 2.565420 5.151969 5.155468 2.409435 3.740053 2.343599 5.087208 5.087244 4.180369 4.385535 3.773663 3.825751 1.784348 0.000000 4.657685 5.754443 8.067355 4.428364 3.533792 2.200354 5.744435 4.161198 5.120002 2.778142 1.105908 7.090852 7.406362 7.862100 8.696857 3.626221 2.498005 6.523027 6.236445 4.112910 5.177310 3.509390 5.983056 5.650180 4.621307 3.787078 2.531266 3.154600 1.786695 1.785767 0.000000 0.988380 4.047446 5.635753 3.283593 2.030603 2.744822 3.674181 4.569300 3.781520 2.534154 3.839664 5.068347 5.792269 5.629368 7.297299 2.354632 3.517643 4.717589 3.233251 4.776500 5.436759 4.864009 4.793842 3.356937 4.110692 2.377007 3.625730 2.305621 3.713838 4.457775 4.645407 0.000000 5.396613 2.412123 3.303916 4.645152 4.723927 5.857030 3.904268 4.571423 6.118408 6.936284 5.584856 2.139841 1.105210 2.175971 2.188569 3.814576 6.499066 4.325344 4.413119 3.712106 4.911959 5.464246 6.390158 6.501527 6.834468 7.432616 7.778812 6.700074 5.252716 5.048496 6.612039 5.661369 0.000000 6.425513 4.184330 4.215579 6.488495 6.233582 7.435678 5.538013 6.811364 7.863372 8.141861 7.267754 3.466990 2.192034 1.104894 2.804777 5.273817 8.266269 6.059210 5.585801 6.053406 7.222085 7.701827 8.232066 7.950714 8.662535 8.551356 9.055000 7.614945 6.651561 7.006030 8.292402 6.406869 2.518730 0.000000 5.933602 3.786017 3.039799 6.081818 6.040894 7.461465 4.841904 6.681228 7.239630 8.138154 7.653051 2.768326 2.199170 1.104850 2.807214 5.302014 8.193211 5.239987 4.651252 6.160273 6.956709 7.677701 7.502586 7.168449 8.176118 8.324360 9.159019 7.715949 7.194382 7.439173 8.741210 6.044603 3.097388 1.791518 0.000000 4.712264 3.090408 3.554356 5.126656 4.719138 5.997940 4.235928 5.754810 6.416100 6.586715 6.091697 2.748627 2.212189 1.104698 3.527180 3.849501 6.849188 4.957684 4.100243 5.183289 6.287213 6.620177 6.906032 6.376971 7.211308 6.890697 7.565485 6.076212 5.524677 6.002131 7.152955 4.667693 2.524288 1.790977 1.792755 0.000000 7.667345 4.502921 4.009641 6.909633 7.177865 8.396330 5.856421 6.804472 8.253923 9.450591 8.132762 3.484015 2.187335 2.772554 1.104931 6.319031 8.998859 5.953352 6.234175 5.991018 6.865578 7.764135 8.317282 8.579883 9.085099 9.882345 10.322649 9.164452 7.767647 7.541523 9.139813 7.934148 2.561349 2.562394 3.103642 3.797019 0.000000 7.209255 3.764391 3.215646 5.963888 6.585741 7.808780 4.919374 5.676290 7.193887 9.042079 7.645273 2.821621 2.204825 3.528971 1.104763 5.908358 8.216061 4.754771 5.499064 4.971071 5.509505 6.666642 7.076791 7.650895 8.022902 9.419916 9.895586 8.966822 7.523920 6.920000 8.640985 7.681307 2.522789 3.802690 3.841098 4.386854 1.790522 0.000000 7.227635 4.077047 2.708692 6.454439 6.958716 8.360659 5.136877 6.578406 7.584346 9.404705 8.417971 2.745687 2.187710 2.841479 1.103954 6.298984 8.860113 5.034511 5.369785 6.006026 6.476993 7.643133 7.507472 7.798087 8.540634 9.646214 10.366335 9.220828 8.192069 7.872638 9.484732 7.626117 3.101810 3.212401 2.641239 3.847284 1.794932 1.785691 0.000000 C12H24O3 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 0 192.12659999999994 AuxInfo=1/0/N:10,11,14,15,8,9,7,6,13,5,12,4,1,3,2/E:(1,2)(3,4)(5,6)/CRV:11.3,14.1/rA:39OOO1CCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s2s4;s4;s4;s6;s6;s2s3;s12;s13;s13;s5;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9359486 0.2817598 0.2628348 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= 9591 NPrTT= 47358 LenC2= 8784 LenP2D= 28297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.82D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -695.996345377426 -696.149857284275 -0.153511906849 -696.256099881984 -0.106242597709 -695.338206650273 0.917893231711 -696.351822458108 -1.013615807835 -696.431060368716 -0.079237910608 -696.441103014999 -0.010042646283 -696.441925345843 -0.000822330844 -696.442003430554 -0.000078084711 -696.442006363599 -0.000002933045 -696.442180433774 -0.000174070175 -696.442180672595 -0.000000238821 -696.442180545665 0.000000126930 -696.442180798852 -0.000000253187 -696.442180806594 -0.000000007742 -696.442180807046 -0.000000000452 -696.442180807108 -0.000000000063 -696.442180807085 0.000000000024 -696.442180807 18 6.928826452078e+02 -3.826593680152e+03 1.336126662939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154099. IVT= 139348 IEndB= 139348 NGot= 2818572288 MDV= 2624358390 LenX= 2624358390 LenY= 2624318745 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026029. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 1.37D+02 4.56D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 3.35D+01 2.16D+00. 117 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 3.98D-02 2.05D-02. 117 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 1.24D-05 3.07D-04. 48 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 8.27D-10 2.12D-06. 3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 2.13D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.438 0.889 135.819 1.287 -1.035 124.612 228.516 8.711 223.279 -8.135 -11.948 205.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1735S 2017-04-14T12:35:36.000+02:00 -18.79619 -18.75428 -18.74994 -10.01580 -9.94402 -9.93855 -9.91788 -9.91725 -9.90575 -9.89075 -9.88765 -9.88514 -9.88419 -9.88221 -9.87859 -0.99608 -0.92303 -0.91790 -0.74956 -0.72797 -0.71362 -0.63376 -0.62037 -0.61759 -0.61368 -0.60562 -0.56007 -0.51709 -0.48894 -0.47364 -0.45777 -0.44542 -0.42556 -0.41312 -0.40168 -0.39457 -0.38603 -0.38184 -0.37692 -0.36625 -0.35503 -0.34317 -0.34171 -0.33782 -0.33376 -0.33203 -0.32475 -0.31653 -0.31215 -0.30221 -0.29818 -0.29649 -0.29469 -0.28697 -0.28323 -0.28041 -0.25648 -0.24727 -0.21723 -0.21303 -0.03670 0.03632 0.05647 0.08010 0.09111 0.09907 0.10518 0.10941 0.11007 0.11722 0.11990 0.12530 0.12732 0.13473 0.14128 0.14391 0.15252 0.15421 0.15854 0.16324 0.16808 0.17336 0.17870 0.18104 0.18445 0.18715 0.19056 0.19078 0.19937 0.20519 0.21238 0.21828 0.22202 0.22702 0.23188 0.23420 0.24825 0.25339 0.25467 0.26941 0.27982 0.28748 0.29055 0.29813 0.31315 0.31892 0.32499 0.32983 0.33897 0.34311 0.34924 0.36020 0.36360 0.37948 0.39111 0.39346 0.40055 0.40420 0.41372 0.42498 0.43001 0.43822 0.45151 0.46742 0.47431 0.50506 0.51637 0.52712 0.52820 0.54120 0.55405 0.60044 0.60311 0.62799 0.65648 0.70086 0.70346 0.72113 0.73439 0.77461 0.79944 0.83983 0.85911 0.88036 0.88946 0.92065 0.93234 0.93962 0.96171 0.96347 0.97027 0.98226 0.99759 1.01329 1.03269 1.04461 1.05148 1.07469 1.08641 1.09560 1.10329 1.10902 1.12797 1.13434 1.13724 1.14500 1.16245 1.16986 1.17989 1.19520 1.21251 1.23214 1.24630 1.26099 1.30509 1.31723 1.36291 1.40645 1.41233 1.46443 1.68274 1.76165 1.78376 22.40690 22.46777 22.54403 22.57455 22.61698 22.62291 22.63937 22.64352 22.65630 22.65861 22.68630 22.70889 41.52045 41.53513 41.56293 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 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 -0.476058 -0.290583 -0.246716 0.259617 -0.092408 -0.056781 -0.321686 -0.754037 -0.739267 -0.765586 -0.739370 0.272768 -0.185250 -0.686146 -0.690432 0.220505 0.208830 0.226247 0.266978 0.233482 0.210389 0.217204 0.205375 0.256358 0.209047 0.247818 0.221273 0.197203 0.205754 0.247717 0.214158 0.346882 0.230801 0.219783 0.230855 0.224694 0.212094 0.220034 0.238454 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 -0.129176 -0.290583 -0.246716 0.259617 0.128097 0.152049 0.171539 -0.092962 -0.068486 -0.099292 -0.071741 0.272768 0.045551 -0.010815 -0.019850 0.00000 -7.84122082e-01 -1.04710506e+00 5.63543911e-01 1.61437707e+02 8.88956871e-01 1.35818559e+02 1.28684556e+00 -1.03487030e+00 1.24611825e+02 -21.3800 -14.3412 -10.9832 -4.8689 -0.0007 -0.0005 0.0004 16.5359 31.8742 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.2698 14.9629 31.7009 47.1829 66.5771 100.8749 139.6828 182.0393 184.6532 192.4957 200.4595 220.1327 227.1112 242.2227 260.1828 270.5538 277.6826 284.7904 287.7207 300.0291 321.8803 333.9294 353.4097 358.2207 381.9145 422.5850 476.0286 494.0232 516.9433 556.7247 637.7882 712.6508 746.6097 812.6694 844.0417 877.3321 881.6480 911.5767 915.0529 924.9021 936.1709 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