Gaussian 09 GINC-KIMIK2103 CBGUSER 000121536 EM64L-G09RevD.01 28-Aug-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 196.15989999999994 0 1 AuxInfo=1/0/N:16,12,13,15,9,11,7,6,8,10,14,2,3,4,5,1/E:(2,3)/CRV:10.3,11.3/rA:42OCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4;s2;s5;s6s8;s3;s7;s4;s4;s10s11;s5;s14;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-968.inp" -scrdir="/scratch/" chk=000121536.chk nprocshared=8 mem=21GB #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 000121536 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 5 39 3 5 7 17 4 10 18 6 12 13 8 15 9 19 20 11 21 22 9 23 24 25 26 14 27 14 28 29 30 31 32 33 34 35 16 36 37 38 40 41 42 1.435 0.9725 1.563 1.5513 1.5355 1.1045 1.5793 1.5222 1.1007 1.5523 1.5505 1.5597 1.5337 1.5441 1.5222 1.0956 1.1002 1.5338 1.0954 1.0921 1.524 1.0981 1.0995 1.0936 1.0987 1.3446 1.0872 1.5071 1.0979 1.0966 1.0967 1.0905 1.0959 1.0966 1.0947 1.096 1.5011 1.0937 1.0968 1.0962 1.0948 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 5 3 3 3 5 5 7 2 2 2 4 4 10 3 3 3 6 6 12 1 1 1 2 2 8 4 4 4 9 9 19 2 2 2 11 11 21 5 5 5 9 9 23 6 6 6 8 8 25 3 3 14 7 7 7 14 14 28 4 4 4 30 30 31 4 4 4 33 33 34 10 10 11 5 5 5 36 36 37 14 14 14 40 40 41 1 2 2 2 2 2 2 3 3 3 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 39 5 7 17 7 17 17 4 10 18 10 18 18 6 12 13 12 13 13 2 8 15 8 15 15 9 19 20 19 20 20 11 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 14 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 11 16 16 36 37 38 37 38 38 40 41 42 41 42 42 108.0442 116.6705 111.7086 103.2387 114.8855 103.5511 104.9102 120.8548 108.5125 104.3542 110.9425 106.0028 104.7755 114.3605 113.3722 107.855 109.4775 105.4257 105.6536 109.0211 108.0727 105.0849 115.7731 110.7144 107.6129 116.2425 110.8645 107.5756 110.7256 106.1792 104.4081 111.4732 111.1203 110.9318 107.9561 109.5461 105.6037 118.1657 110.0456 107.9761 107.2087 107.0139 105.7271 116.375 110.9579 108.0029 109.5015 106.9267 104.2911 124.3725 116.5694 119.0581 115.1718 108.3253 108.6441 107.7775 109.8657 106.7193 110.8049 112.9768 111.8623 107.201 106.3946 107.2525 111.1983 112.1154 111.1055 106.929 107.4326 107.8275 122.6162 121.5967 115.7833 112.4635 110.6099 111.0755 108.0378 108.3882 106.0033 110.2544 112.2299 110.2856 107.6952 108.5386 107.7129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 39 39 39 5 5 5 7 7 7 17 17 17 3 3 3 7 7 7 17 17 17 3 3 3 5 5 5 17 17 17 2 2 2 10 10 10 18 18 18 2 2 4 4 18 18 3 3 3 12 12 12 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 6 6 6 12 12 12 1 1 1 2 2 2 15 15 15 1 1 1 2 2 2 8 8 8 4 4 4 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 27 27 7 7 28 28 29 29 10 10 10 11 11 11 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 5 5 5 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 2 8 15 4 10 18 4 10 18 4 10 18 1 8 15 1 8 15 1 8 15 11 21 22 11 21 22 11 21 22 6 12 13 6 12 13 6 12 13 14 27 14 27 14 27 9 19 20 9 19 20 9 19 20 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 9 23 24 9 23 24 9 23 24 36 37 38 36 37 38 36 37 38 8 25 26 8 25 26 8 25 26 14 28 29 14 28 29 14 28 29 6 25 26 6 25 26 6 25 26 11 16 11 16 10 16 10 16 10 16 40 41 42 40 41 42 56.7372 -176.6585 -61.9751 56.866 -173.4081 -62.1049 -78.112 51.614 162.9171 169.6676 -60.6064 50.6967 41.4791 -80.5832 156.609 175.0538 52.9914 -69.8163 -71.1448 166.7929 43.9851 -57.8908 -178.3608 64.4793 166.2811 45.8111 -71.3488 53.2761 -67.1939 175.6462 -41.2248 85.2466 -158.1364 -169.8819 -43.4104 73.2065 76.9244 -156.6042 -39.9872 -23.8397 156.1341 111.1722 -68.854 -134.8601 45.1137 67.9079 -59.6925 -173.2743 -60.5581 171.8416 58.2598 -173.7919 58.6077 -54.9741 -175.4782 -55.1656 65.9807 -46.4672 73.8454 -165.0082 66.6185 -173.0689 -51.9225 179.1525 -61.1955 59.5402 56.5759 176.2278 -63.0365 -59.3075 60.3445 -178.9198 -77.5748 158.88 43.9362 44.9906 -78.5546 166.5016 169.4198 45.8746 -69.0692 -176.378 -55.4826 61.9425 66.0538 -173.0508 -55.6257 -61.375 59.5204 176.9455 -86.2662 39.8158 153.5451 41.4025 167.4845 -78.7862 154.1577 -79.7603 33.969 33.2938 -87.439 156.9929 155.6045 34.8716 -80.6965 -89.87 149.3971 33.829 31.4548 -95.3539 152.2189 156.4048 29.596 -82.8311 -90.5462 142.645 30.2179 0.6348 179.8892 -179.3384 -0.084 -4.9935 175.7117 116.0378 -63.2569 -128.0448 52.6605 120.121 0.067 -120.0308 -60.5764 179.3696 59.2718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10515 LenP2D= 35007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.20D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00229 0.00237 0.00253 0.00475 0.00536 0.00729 0.00843 0.00939 0.01146 0.01194 0.01245 0.01582 0.02065 0.02359 0.02895 0.03183 0.03504 0.03804 0.03848 0.04005 0.04424 0.04584 0.04722 0.04835 0.04909 0.04974 0.05216 0.05284 0.05329 0.05338 0.05502 0.05542 0.05576 0.05583 0.05721 0.05848 0.06315 0.06831 0.06981 0.07065 0.07208 0.07254 0.07598 0.07874 0.08044 0.08775 0.08899 0.08963 0.09345 0.09628 0.11124 0.12006 0.12669 0.13775 0.14290 0.15103 0.15649 0.15974 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16052 0.16097 0.16324 0.16481 0.17505 0.18184 0.19377 0.20673 0.22731 0.23710 0.25021 0.25157 0.26361 0.27018 0.27433 0.27586 0.27920 0.28236 0.28489 0.28707 0.29363 0.29921 0.30542 0.31123 0.32424 0.33227 0.33635 0.33665 0.33767 0.33800 0.33881 0.33930 0.33986 0.34047 0.34056 0.34072 0.34119 0.34154 0.34181 0.34189 0.34224 0.34255 0.34269 0.34302 0.34427 0.34612 0.34736 0.34949 0.35107 0.35679 0.36280 0.52600 0.54551 RFO step: Lambda=-8.95839645D-07. 1 2 3 0.00171338 0.00000151 0.00000000 0.00000154 0.00000123 0.00000123 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.83731 1.87566 2.96540 2.95144 2.93096 2.11075 3.01721 2.88317 2.10017 2.95269 2.93857 2.94824 2.92375 2.92879 2.92242 2.08957 2.09778 2.92522 2.09086 2.08524 2.92506 2.09352 2.09192 2.09041 2.09397 2.57527 2.07771 2.88087 2.10184 2.09744 2.09242 2.08457 2.08640 2.09128 2.08852 2.09107 2.86765 2.08760 2.08651 2.09350 2.09502 2.08647 2.09544 1.88056 2.04555 1.94518 1.79359 2.00194 1.81259 1.83177 2.12271 1.87602 1.83425 1.93242 1.80760 1.87381 1.97511 1.97406 1.86340 1.92069 1.85410 1.86827 1.90051 1.82596 1.86216 2.03961 1.92303 1.90265 2.03093 1.90389 1.85466 1.90595 1.89372 1.86770 1.91777 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-0.00009 -0.00046 -0.00008 -0.00047 -0.00084 -0.00046 -0.00003 -0.00039 -0.00002 -0.00015 -0.00024 -0.00003 -0.00065 -0.00073 -0.00053 -0.00060 -0.00069 -0.00049 0.00054 0.00087 0.00071 0.00066 0.00099 0.00083 0.00067 0.00100 0.00084 -0.00031 0.00023 -0.00028 0.00026 0.00005 -0.00045 0.00000 -0.00051 -0.00004 -0.00054 -0.00159 -0.00158 -0.00171 -0.00109 -0.00108 -0.00121 2.83607 1.87582 2.96565 2.95232 2.93062 2.11088 3.01705 2.88351 2.10035 2.95260 2.93890 2.94814 2.92412 2.92912 2.92239 2.08974 2.09789 2.92552 2.09107 2.08540 2.92528 2.09361 2.09201 2.09057 2.09403 2.57515 2.07789 2.88104 2.10199 2.09758 2.09254 2.08468 2.08651 2.09139 2.08860 2.09113 2.86772 2.08760 2.08674 2.09356 2.09518 2.08661 2.09552 1.88091 2.04559 1.94576 1.79332 2.00193 1.81235 1.83148 2.12313 1.87566 1.83402 1.93284 1.80765 1.87337 1.97520 1.97391 1.86370 1.92028 1.85403 1.86857 1.90102 1.82631 1.86224 2.03970 1.92256 1.90214 2.03068 1.90385 1.85453 1.90578 1.89407 1.86798 1.91768 1.93779 1.92359 1.90333 1.91955 1.86111 2.06094 1.88839 1.83596 1.89936 1.91029 1.85855 2.01422 1.91089 1.90231 1.91947 1.87100 1.83723 2.18547 2.03644 2.06125 1.98515 1.91264 1.92204 1.89055 1.90863 1.83886 1.91223 1.97804 1.93558 1.87940 1.88868 1.86688 1.92697 1.95428 1.93463 1.87609 1.88106 1.88819 2.13496 2.12973 2.01842 1.95650 1.91333 1.93567 1.88877 1.88015 1.88741 1.94046 1.95143 1.94120 1.88488 1.85850 1.88356 1.02661 -3.06301 -1.04839 1.02084 -3.00986 -1.01846 -1.33559 0.91689 2.90830 2.99451 -1.03619 0.95521 0.69659 -1.36708 2.73345 3.02848 0.96481 -1.21785 -1.26637 2.95315 0.77049 -1.09908 3.07715 1.01894 2.80687 0.69992 -1.35829 0.82977 -1.27719 2.94779 -0.73169 1.46699 -2.76542 -2.95912 -0.76044 1.29034 1.32070 -2.76380 -0.71303 -0.38263 2.76613 1.97390 -1.16053 -2.34753 0.80123 1.17687 -0.98777 -2.99603 -1.05016 3.06839 1.06013 -3.06689 1.05165 -0.95660 -3.11987 -1.02047 1.07955 -0.89213 1.20727 -2.97590 1.11540 -3.06839 -0.96837 -3.09651 -1.00682 1.10352 1.07394 -3.11955 -1.00921 -0.97752 1.11217 -3.06067 -1.43065 2.68688 0.70585 0.67303 -1.49262 2.80953 2.86593 0.70027 -1.28076 3.13213 -1.05315 1.02981 1.07122 -3.11405 -1.03109 -1.18802 0.90989 2.99285 -1.55076 0.62566 2.62678 0.61289 2.78931 -1.49276 2.64333 -1.46344 0.53768 0.67669 -1.44211 2.82601 2.80431 0.68551 -1.32955 -1.44376 2.72064 0.70557 0.64911 -1.52284 2.77170 2.80930 0.63735 -1.35129 -1.44928 2.66195 0.67331 0.00351 3.13082 3.13784 -0.01803 -0.15014 3.00488 1.98091 -1.14726 -2.30678 0.84824 2.08306 -0.02515 -2.13219 -1.07192 3.10306 0.99602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000342 0.000040 0.007813 0.001713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.409049e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 5 39 3 5 7 17 4 10 18 6 12 13 8 15 9 19 20 11 21 22 9 23 24 25 26 14 27 14 28 29 30 31 32 33 34 35 16 36 37 38 40 41 42 1.5014 0.9926 1.5692 1.5618 1.551 1.117 1.5966 1.5257 1.1114 1.5625 1.555 1.5601 1.5472 1.5499 1.5465 1.1058 1.1101 1.548 1.1064 1.1035 1.5479 1.1078 1.107 1.1062 1.1081 1.3628 1.0995 1.5245 1.1122 1.1099 1.1073 1.1031 1.1041 1.1067 1.1052 1.1065 1.5175 1.1047 1.1041 1.1078 1.1086 1.1041 1.1089 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 5 3 3 3 5 5 7 2 2 2 4 4 10 3 3 3 6 6 12 1 1 1 2 2 8 4 4 4 9 9 19 2 2 2 11 11 21 5 5 5 9 9 23 6 6 6 8 8 25 3 3 14 7 7 7 14 14 28 4 4 4 30 30 31 4 4 4 33 33 34 10 10 11 5 5 5 36 36 37 14 14 14 40 40 41 1 2 2 2 2 2 2 3 3 3 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 39 5 7 17 7 17 17 4 10 18 10 18 18 6 12 13 12 13 13 2 8 15 8 15 15 9 19 20 19 20 20 11 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 14 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 11 16 16 36 37 38 37 38 38 40 41 42 41 42 42 107.748 117.2012 111.4506 102.765 114.7028 103.8535 104.9529 121.6225 107.4882 105.0946 110.7193 103.5676 107.3611 113.1655 113.1054 106.765 110.0472 106.232 107.0442 108.8914 104.6196 106.6941 116.8608 110.1815 109.0137 116.3637 109.085 106.2641 109.2029 108.5019 107.0111 109.8802 111.0446 110.1951 109.0581 109.9718 106.6341 118.0573 108.1998 105.2077 108.835 109.4586 106.4787 115.4078 109.4923 108.9815 109.9882 107.2073 105.2501 125.2007 116.7036 118.0944 113.7411 109.593 110.1233 108.3127 109.3517 105.3665 109.5599 113.3482 110.9039 107.6664 108.2004 106.9753 110.412 111.9717 110.8606 107.4869 107.7681 108.179 122.3249 122.0268 115.6433 112.1064 109.6626 110.9036 108.2118 107.7108 108.1181 111.1834 111.8179 111.2199 107.9892 106.4895 107.9109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 39 39 39 5 5 5 7 7 7 17 17 17 3 3 3 7 7 7 17 17 17 3 3 3 5 5 5 17 17 17 2 2 2 10 10 10 18 18 18 2 2 4 4 18 18 3 3 3 12 12 12 13 13 13 3 3 3 6 6 6 13 13 13 3 3 3 6 6 6 12 12 12 1 1 1 2 2 2 15 15 15 1 1 1 2 2 2 8 8 8 4 4 4 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 27 27 7 7 28 28 29 29 10 10 10 11 11 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 5 5 5 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 2 8 15 4 10 18 4 10 18 4 10 18 1 8 15 1 8 15 1 8 15 11 21 22 11 21 22 11 21 22 6 12 13 6 12 13 6 12 13 14 27 14 27 14 27 9 19 20 9 19 20 9 19 20 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 9 23 24 9 23 24 9 23 24 36 37 38 36 37 38 36 37 38 8 25 26 8 25 26 8 25 26 14 28 29 14 28 29 14 28 29 6 25 26 6 25 26 6 25 26 11 16 11 16 10 16 10 16 10 16 40 41 42 40 41 58.913 -175.44 -59.9889 58.5117 -172.4662 -58.3233 -76.4624 52.5596 166.7026 171.6202 -59.3577 54.7853 39.7737 -78.4134 156.4699 173.3258 55.1387 -69.978 -72.7223 169.0906 43.9739 -62.9809 176.2778 58.3516 160.8529 40.1115 -77.8146 47.5463 -73.195 168.8788 -41.8992 84.1112 -158.4148 -169.5046 -43.4942 73.9798 75.6945 -158.2952 -40.8211 -21.9631 158.4493 113.0218 -66.5659 -134.58 45.8323 67.4146 -56.6359 -171.6863 -60.2116 175.7379 60.6875 -175.7556 60.1939 -54.8565 -178.8726 -58.5974 61.7521 -51.2131 69.0621 -170.5884 63.8171 -175.9077 -55.5581 -177.4863 -57.7592 63.1558 61.4752 -178.7977 -57.8827 -56.0851 63.642 -175.443 -81.8552 154.0653 40.5617 38.6214 -85.458 161.0384 164.323 40.2436 -73.2601 179.491 -60.2868 59.0519 61.4329 -178.3449 -59.0062 -68.0478 52.1744 171.5131 -88.8467 35.8737 150.5078 35.1431 159.8635 -85.5024 151.4532 -83.8264 30.8077 38.7797 -82.6131 161.9201 160.7119 39.3191 -76.1477 -82.6865 155.9207 40.4539 37.1604 -87.302 158.766 160.9234 36.4611 -77.471 -83.0761 152.4616 38.5295 0.2184 179.3699 179.8008 -1.0477 -8.6054 172.1925 113.4979 -65.7041 -132.1665 48.6315 119.4415 -1.3503 -122.0675 -61.3538 177.8544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,12,13,15,9,11,7,6,8,10,14,2,3,4,5,1/E:(2,3)/CRV:10.3,11.3/rA:42OCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4;s2;s5;s6s8;s3;s7;s4;s4;s10s11;s5;s14;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432450 0.000000 2.890251 1.563045 0.000000 3.473707 2.733007 1.579299 0.000000 1.435031 1.551272 2.650710 3.335547 0.000000 3.028525 3.173905 2.631783 1.552310 3.015431 0.000000 3.827434 1.535518 2.564457 3.424302 2.601728 3.952757 0.000000 2.403528 2.612948 3.428088 3.447015 1.533663 2.588595 3.120227 0.000000 3.187154 3.110053 3.276016 2.610793 2.623239 1.522165 3.494736 1.524037 0.000000 4.285355 2.504236 1.522227 2.555372 3.937369 3.951837 2.897608 4.772201 4.570917 0.000000 4.963658 2.536646 3.016447 4.025265 3.934631 4.983902 1.533779 4.616362 4.807158 2.502807 0.000000 4.824570 3.533523 2.615534 1.550492 4.340705 2.533527 3.560837 4.170345 3.091814 2.933643 3.899738 0.000000 4.256580 3.984596 2.537226 1.559740 4.548349 2.475981 4.844936 4.775025 3.895763 3.126346 5.202979 2.478279 0.000000 5.072439 2.852136 2.537005 3.562116 4.401651 4.864517 2.567147 5.208880 5.146255 1.344636 1.507109 3.516386 4.359695 0.000000 2.365812 2.546638 3.946476 4.842610 1.544143 4.528627 3.188327 2.483880 3.906244 4.993655 4.434639 5.748760 6.043971 5.185195 0.000000 6.501724 4.330134 3.920386 4.821180 5.881129 6.231609 3.924994 6.701506 6.581117 2.485239 2.548090 4.557724 5.352510 1.501102 6.566648 0.000000 2.690769 1.104528 2.110409 3.571823 2.104609 4.125994 2.109642 3.476082 4.163098 2.646317 2.650393 4.435627 4.587859 2.870876 2.561098 4.194245 0.000000 2.543218 2.123102 1.100652 2.159640 2.843875 2.967786 3.443690 3.839083 3.835475 2.093608 3.871462 3.485424 2.547677 3.254984 4.054907 4.500758 2.281215 0.000000 2.429416 3.380296 2.891367 2.195810 2.918800 1.095639 4.478038 2.740020 2.167444 4.329755 5.544424 3.492412 2.694908 5.366248 4.361606 6.749583 4.151159 2.821270 0.000000 4.025037 4.237942 3.549387 2.156743 4.082907 1.100203 4.883138 3.443334 2.112040 4.709186 5.838404 2.718648 2.614918 5.639569 5.569053 6.912188 5.200576 3.866037 1.735153 0.000000 4.131903 2.184016 3.523000 4.406639 2.773413 4.700548 1.095418 3.246681 3.971982 3.904281 2.142042 4.570705 5.854044 3.442089 2.814566 4.668539 2.498310 4.272088 5.141553 5.649710 0.000000 4.196425 2.179164 2.853441 3.182466 2.958240 3.567849 1.092119 2.931517 2.930718 3.293697 2.160103 2.976842 4.698677 3.060372 3.759588 4.366633 3.038830 3.863625 4.306088 4.345503 1.742482 0.000000 3.331344 3.020534 4.075485 4.168605 2.170807 3.458017 3.006385 1.098080 2.125722 5.231803 4.530876 4.582016 5.616501 5.405520 2.601466 6.848241 3.842815 4.645948 3.784520 4.225902 2.840998 2.715019 0.000000 2.504793 3.518002 4.264078 4.196714 2.145207 3.058243 4.175042 1.099519 2.124210 5.694338 5.671684 5.049942 5.339797 6.226503 2.763476 7.726165 4.244591 4.466305 2.901082 3.764702 4.199448 4.025902 1.751925 0.000000 4.007059 3.247006 3.430553 2.748739 3.158896 2.168782 3.149046 2.152042 1.093553 4.453845 4.348825 2.661322 4.165219 4.804603 4.340669 6.159386 4.346460 4.235905 3.070988 2.589117 3.658278 2.309372 2.276869 2.962899 0.000000 3.869014 4.173752 4.323489 3.482601 3.470100 2.134949 4.519969 2.122493 1.098736 5.630807 5.857598 3.855648 4.564275 6.224443 4.597481 7.640787 5.199857 4.795239 2.604937 2.253566 4.889130 3.880091 2.575586 2.233923 1.730973 0.000000 4.899079 3.471679 2.231538 2.950714 4.800078 4.434082 3.984209 5.640191 5.310495 1.087233 3.483807 3.342086 2.954399 2.100055 5.901454 2.679359 3.516142 2.420358 4.724170 5.050419 4.987901 4.326029 6.197818 6.493077 5.255020 6.316988 0.000000 5.288077 2.992319 3.708589 4.928971 4.282415 5.831365 2.148696 5.162757 5.607301 3.163142 1.097942 4.961882 6.049684 2.118324 4.431943 2.806172 2.716217 4.372331 6.266221 6.757756 2.302989 3.004874 5.019735 6.152117 5.237163 6.655504 4.064887 0.000000 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7.685293 8.262725 6.670878 8.119166 2.366215 3.844861 3.790129 5.726806 4.993531 3.954740 5.964442 4.367142 5.737066 7.219837 8.250617 6.969435 6.604855 1.790029 0.000000 6.927830 4.735916 4.613978 5.736761 6.249508 7.073684 4.317227 7.269041 7.326452 3.263314 2.839843 5.603878 6.293138 2.179554 6.650101 1.108860 4.323667 5.130398 7.451274 7.850251 4.916837 4.899568 7.420467 8.231126 6.873611 8.408434 3.499310 2.684975 3.048142 6.640907 5.475295 4.971246 7.176924 5.685436 6.774605 6.485994 7.750635 6.337974 6.599431 1.776655 1.789321 0.000000 0.6792054 0.4752911 0.3554746 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= 209 209 209 209 209 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10499 LenP2D= 34879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.28D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -661.009150617353 -661.133318177912 -0.124167560558 -661.457803792553 -0.324485614641 -661.464846288172 -0.007042495619 -661.470697439580 -0.005851151408 -661.471589251395 -0.000891811815 -661.471625969313 -0.000036717918 -661.471629792530 -0.000003823217 -661.471815722396 -0.000185929867 -661.471816658624 -0.000000936228 -661.471816634832 0.000000023793 -661.471816703054 -0.000000068222 -661.471816704733 -0.000000001680 -661.471816704908 -0.000000000174 -661.471816704912 -0.000000000005 -661.471816704941 -0.000000000028 -661.471816705 16 6.586568112716e+02 -4.062046499761e+03 1.479731638358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882457. IVT= 156434 IEndB= 156434 NGot= 2818572288 MDV= 2563521524 LenX= 2563521524 LenY= 2563476139 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.05263738e-01 -5.41576725e-01 -1.13659086e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018683182 0.026639039 0.012153588 -0.003270283 0.001498894 -0.003896885 -0.001952437 -0.001749134 0.000373725 -0.000638067 0.012785444 0.002202194 -0.002501878 -0.017984013 -0.019044862 -0.001411882 0.004481165 -0.001298757 0.001991236 0.001253757 -0.001744922 0.006250646 0.001825994 -0.000268366 0.003492250 0.002420526 -0.004149756 0.013349254 0.004784214 0.001540561 0.002703353 -0.000814103 0.001449785 -0.000441596 -0.001635239 0.000577951 -0.000305165 -0.004583297 0.000739142 -0.004583711 -0.002035874 -0.003365787 -0.001307753 -0.003861028 -0.003184078 0.000347601 0.001632809 0.001819425 -0.003683844 -0.004138460 0.005844454 0.005675773 0.004480634 0.005477757 0.001631924 -0.005373007 0.006161019 -0.003633320 0.007864539 -0.001475708 0.004261390 -0.006386970 -0.001006920 0.002780379 0.006723278 -0.004835830 -0.001153841 -0.007462487 -0.001358905 0.003910382 -0.004327644 0.005979697 -0.008111436 0.001810973 -0.004500367 0.005237140 0.002582772 -0.003117433 -0.003927368 0.005305725 0.004257559 -0.004323828 -0.008193760 0.001456905 -0.005976614 -0.001319630 -0.006287052 0.005107786 0.005362364 -0.001516575 -0.000440435 -0.006518346 -0.005872561 -0.005545210 -0.001529198 0.002944764 0.002227464 0.004579908 -0.004007547 -0.007143805 -0.000599082 0.001582293 0.003956954 -0.001154679 0.005871406 -0.002194828 -0.004932143 -0.005091894 0.005558794 0.002833695 -0.001626938 -0.005929769 -0.003554931 0.005449580 -0.006379427 -0.005995858 0.014570141 -0.005601585 -0.001006168 -0.007148635 -0.001524994 0.004115704 0.003899294 -0.005182430 -0.007826388 0.000448539 0.026639039 0.005930724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -661.481677541646 -661.481701567155 -0.000024025509 -661.481701387431 0.000000179724 -661.481701725046 -0.000000337615 -661.481701731335 -0.000000006289 -661.481701733630 -0.000000002296 -661.481701733748 -0.000000000118 -661.481701733771 -0.000000000022 -661.481701734 8 6.578377455549e+02 -4.039686919526e+03 1.469066144824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882457. IVT= 156434 IEndB= 156434 NGot= 2818572288 MDV= 2563521524 LenX= 2563521524 LenY= 2563476139 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746669 -9.949817 -9.900774 -9.896969 -9.895617 -9.892703 -9.892142 -9.888182 -9.883120 -9.882240 -9.881081 -9.879932 -9.877699 -9.869107 -9.868625 -9.866276 -0.912885 -0.761868 -0.725168 -0.712625 -0.682086 -0.661229 -0.646035 -0.605483 -0.601448 -0.597736 -0.555587 -0.546462 -0.530532 -0.482377 -0.465368 -0.450093 -0.428125 -0.410317 -0.396398 -0.396158 -0.392498 -0.379215 -0.367715 -0.365805 -0.360556 -0.352274 -0.350515 -0.341033 -0.340457 -0.333130 -0.324445 -0.315607 -0.311440 -0.306916 -0.301600 -0.296352 -0.292563 -0.279843 -0.268836 -0.265678 -0.259497 -0.251552 -0.245443 -0.238683 -0.206536 -0.191391 -0.001422 0.045281 0.071806 0.085875 0.087118 0.098753 0.101469 0.111435 0.117279 0.120530 0.124165 0.128561 0.131971 0.139238 0.144984 0.146526 0.151410 0.154404 0.158347 0.162902 0.167266 0.168878 0.179386 0.182679 0.184581 0.191038 0.195045 0.198778 0.202199 0.206445 0.213518 0.217603 0.225664 0.232259 0.235318 0.238722 0.247687 0.249214 0.258432 0.260989 0.265431 0.270790 0.274486 0.283553 0.288760 0.301679 0.310424 0.319290 0.329064 0.334946 0.341719 0.348300 0.357537 0.361375 0.375253 0.379273 0.387359 0.393072 0.398955 0.412674 0.417136 0.429401 0.437636 0.441256 0.454289 0.456366 0.470180 0.488186 0.499485 0.509528 0.512274 0.522679 0.524463 0.532670 0.539333 0.541242 0.577744 0.588669 0.599589 0.612406 0.633820 0.646211 0.665421 0.682177 0.705378 0.739189 0.749160 0.783935 0.809599 0.824467 0.852985 0.873771 0.886931 0.908216 0.914849 0.938723 0.954178 0.975845 0.985162 0.988450 1.005460 1.017604 1.024589 1.045243 1.056266 1.068318 1.079084 1.098061 1.106372 1.111125 1.121895 1.125592 1.144728 1.151452 1.155832 1.164381 1.176692 1.201515 1.217009 1.225415 1.234263 1.273210 1.288756 1.320910 1.324339 1.331322 1.350561 1.370476 1.418579 1.464220 1.493313 1.533757 1.595573 1.789094 22.420030 22.533744 22.571215 22.611147 22.623834 22.641125 22.662561 22.665981 22.683860 22.695187 22.711131 22.723185 22.746642 22.753792 22.781837 41.559343 29.117906 15.961115 15.961075 15.956861 15.957058 15.956992 15.957842 15.956779 15.956166 15.955219 15.956482 15.954662 15.957493 15.955931 15.956909 15.955950 2.477465 1.353928 1.366716 1.462138 1.405827 1.448638 1.394613 1.419816 1.321579 1.417014 1.392034 1.477018 1.339744 1.475374 1.265790 1.184552 1.157864 1.113524 0.999768 1.143065 0.995422 1.112804 1.124485 1.073114 1.104589 1.104475 1.076860 1.122528 1.068024 1.078629 1.229558 1.179090 1.174127 1.194597 1.220809 1.357346 1.282848 1.399307 1.350487 1.370423 1.436604 1.392280 1.482509 1.486506 2.155919 1.254628 1.412759 1.374073 1.132782 1.223993 1.309531 1.084836 1.222615 1.215273 1.063643 1.198430 1.159077 1.203793 1.094569 1.207117 1.253223 1.125960 1.161254 1.074600 1.070634 1.242688 1.137796 1.009209 1.240139 1.287770 1.137199 1.146054 1.292789 1.120954 1.185187 1.212085 1.324612 1.356569 1.270715 1.367675 1.311253 1.355454 1.457817 1.394091 1.436279 1.531625 1.551404 1.431863 1.521889 1.656487 1.566744 1.333973 1.568826 1.354555 1.561087 1.266205 1.595698 1.820331 1.970395 2.007300 1.919560 1.962255 1.934238 2.086926 1.834857 2.357197 2.273899 1.883485 2.044000 1.750229 1.806821 2.108995 1.776884 2.096328 1.930469 2.254022 2.170436 2.397219 2.060913 2.143627 2.118091 2.179440 2.220171 2.122719 1.990812 2.069872 2.145201 2.038801 2.223223 2.314142 2.066476 2.248566 1.973004 2.177702 2.324807 2.169797 2.539415 2.902422 3.091449 3.064628 2.978712 2.797619 3.090108 2.948605 2.936668 3.126613 2.991933 2.876486 2.981594 2.794369 2.739356 2.723165 2.787151 2.763750 2.722287 2.852434 2.779138 2.660614 2.710968 2.746989 2.769395 2.901936 2.709317 2.700328 2.895817 2.731933 2.702620 2.720618 2.666372 2.836689 2.767177 2.709735 2.909735 2.949656 2.968614 3.080117 2.915618 3.238865 3.379351 4.943327 57.414299 57.417231 57.416093 57.408798 57.401706 57.394328 57.399211 57.392966 57.393614 57.396721 57.381849 57.384811 57.393481 57.397928 57.393160 105.846633 6.578377455549D+02 PT2423.300S 2017-08-28T01:32:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.447047 -0.130422 -0.054026 0.359507 0.274469 -0.438923 -0.531991 -0.457419 -0.465171 -0.489249 -0.533881 -0.793718 -0.790917 0.439760 -0.798388 -0.836721 0.173512 0.171462 0.248176 0.179677 0.214692 0.229126 0.197333 0.224245 0.213159 0.198434 0.236357 0.215381 0.214548 0.212704 0.219411 0.232080 0.214852 0.223440 0.219634 0.213288 0.243919 0.202088 0.326493 0.220458 0.230507 0.219161 0.00000 -9.89270 -9.89214 -9.88818 -9.88312 -9.88224 -9.88108 -9.87993 -9.87770 -9.86911 -9.86862 -9.86628 -0.91289 -0.76187 -0.72517 -0.71262 -0.68209 -0.66123 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|42 H 1S|2S 1.13239 0.85939 0.94498 0.93764 1.24047 1.22949 0.95532 0.47488 0.47006 0.22323 1.17435 0.81390 0.71445 0.66873 0.85866 0.87529 0.87538 0.01253 0.03041 0.08961 1.17435 0.81394 0.71788 0.64648 0.86119 0.84994 0.89816 -0.00073 -0.05685 0.13263 1.17445 0.81395 0.72558 0.51259 0.85685 0.83468 0.84449 -0.04230 0.00407 -0.04911 1.17456 0.81380 0.74046 0.53176 0.87476 0.85258 0.74550 0.03121 -0.03341 0.00559 1.17430 0.81410 0.72029 0.66995 0.86156 0.89012 0.90453 0.11321 0.11701 0.15305 1.17427 0.81412 0.71843 0.66095 0.86200 0.91970 0.88228 0.09087 0.23412 0.14396 1.17428 0.81412 0.72401 0.63556 0.89720 0.87881 0.88890 0.20053 0.12076 0.11831 1.17428 0.81416 0.72066 0.64637 0.91352 0.85928 0.88734 0.14788 0.09510 0.17286 1.17441 0.81394 0.74371 0.56196 0.89249 0.86588 0.83441 0.13117 0.23259 0.21979 1.17428 0.81413 0.72194 0.66470 0.87153 0.89620 0.90088 0.10552 0.18162 0.19914 1.17426 0.81421 0.72269 0.72019 0.91003 0.90926 0.88349 0.21823 0.23368 0.18015 1.17428 0.81419 0.72476 0.71516 0.91653 0.88657 0.89376 0.24484 0.19653 0.20784 1.17445 0.81405 0.75292 0.37777 0.88746 0.85082 0.81435 -0.14351 -0.01046 0.06037 1.17426 0.81419 0.72514 0.71400 0.92355 0.87099 0.91362 0.24901 0.14915 0.24869 1.17422 0.81430 0.72367 0.73826 0.87962 0.92336 0.92100 0.15896 0.25039 0.24593 0.51506 0.31534 0.51412 0.31476 0.51040 0.24932 0.51533 0.31124 0.51660 0.28253 0.51827 0.26270 0.51466 0.29691 0.51160 0.26078 0.51821 0.28308 0.51523 0.29275 0.51849 0.25476 0.51109 0.27727 0.51175 0.27786 0.51164 0.28377 0.51622 0.27404 0.51130 0.25625 0.51123 0.27748 0.51397 0.26524 0.51186 0.27161 0.51148 0.27620 0.50920 0.25125 0.51095 0.28694 0.49111 0.18701 0.50835 0.27303 0.51120 0.26097 0.50820 0.27498 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.467840 -0.113310 -0.036987 0.324749 0.263203 -0.418128 -0.500685 -0.452482 -0.431451 -0.470347 -0.529945 -0.766198 -0.774461 0.421797 -0.782607 -0.829698 0.169598 0.171122 0.240280 0.173431 0.200869 0.219029 0.188427 0.227622 0.198708 0.192023 0.226750 0.211640 0.210391 0.204587 0.209736 0.232455 0.211285 0.220784 0.216531 0.212318 0.239551 0.202110 0.321879 0.218612 0.227833 0.216822 0.00000 -4.27116416e-01 -5.80821284e-01 -1.12327038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0856 -1.4763 -0.2855 1.8546 -103.6714 -98.3472 -98.6329 -0.6333 -1.9405 -0.7398 -3.4542 1.8700 1.5843 -0.6333 -1.9405 -0.7398 -16.9112 -9.4677 18.8131 3.0368 -4.9079 -8.5795 1.9275 -8.2452 3.5088 -5.7443 -2550.3273 -1735.3711 -637.1359 7.1183 -28.6544 20.6771 -17.8992 29.2097 -12.7605 -705.9544 -545.1219 -398.4287 4.7857 -2.3547 -5.7713 0 -661.4817017 9.37E-9 8.307E-5 -2.5681425,1.3902702,1.1778722,-0.4708523,-1.442689,-0.5500496 C01 [X(C15H26O1)] -0.4271164 -0.5808213 -0.112327 @ 0.000015587 -0.000212228 -0.000359117 -0.000315140 -0.000060660 -0.000165344 0.000054527 0.000122454 -0.000070070 0.000018305 0.000046775 0.000151367 0.000260570 0.000205145 0.000422592 0.000031131 0.000104129 -0.000025664 0.000089067 0.000049370 0.000073898 0.000056428 0.000026714 -0.000068456 0.000053943 0.000078120 -0.000039801 -0.000055159 -0.000175830 -0.000058873 0.000016116 0.000001545 0.000035751 -0.000016794 0.000068799 -0.000098167 0.000005634 -0.000023781 -0.000006386 0.000007476 0.000043986 0.000083537 -0.000028925 -0.000151775 0.000034604 0.000020520 0.000018699 0.000022987 -0.000038937 -0.000011312 0.000015457 0.000001279 -0.000008006 0.000053277 -0.000012433 -0.000049669 0.000032116 -0.000045961 0.000042597 -0.000016886 0.000051267 -0.000056216 0.000001961 0.000011123 0.000032021 -0.000035668 -0.000023027 -0.000022653 -0.000004402 0.000023364 0.000014890 0.000047504 -0.000041377 -0.000019754 -0.000008012 0.000026849 0.000005663 0.000018532 -0.000025335 0.000051067 0.000031259 -0.000010901 -0.000060940 -0.000014086 -0.000039672 -0.000014107 -0.000054365 0.000036252 0.000027440 0.000003792 -0.000009481 -0.000055811 -0.000000501 -0.000028823 -0.000023347 0.000011798 -0.000001235 0.000023396 -0.000020674 -0.000037795 -0.000014649 0.000010750 0.000021714 -0.000028658 0.000010060 -0.000016113 0.000035520 -0.000018927 0.000076858 0.000049855 -0.000027636 -0.000026164 0.000018598 0.000005684 -0.000065620 -0.000036944 0.000100105 -0.000030017 -0.000012768 -0.000066635 0.000005617 0.000024408 0.000026898 -0.000014716 -0.000052080 -0.000034260 196.15989999999994 AuxInfo=1/0/N:16,12,13,15,9,11,7,6,8,10,14,2,3,4,5,1/E:(2,3)/CRV:10.3,11.3/rA:42OCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4;s2;s5;s6s8;s3;s7;s4;s4;s10s11;s5;s14;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000121536 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,12,13,15,9,11,7,6,8,10,14,2,3,4,5,1/E:(2,3)/CRV:10.3,11.3/rA:42OCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4;s2;s5;s6s8;s3;s7;s4;s4;s10s11;s5;s14;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23831.inp" -scrdir="/scratch/" chk=000121536-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 000121536 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000456 0.000093 0.022326 0.004825 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.961058e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1251.3012956340 212 488 212 62 62 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,12,13,15,9,11,7,6,8,10,14,2,3,4,5,1/E:(2,3)/CRV:10.3,11.3/rA:42OCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4;s2;s5;s6s8;s3;s7;s4;s4;s10s11;s5;s14;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.492421 0.000000 2.926615 1.569224 0.000000 3.534786 2.763889 1.596640 0.000000 1.501440 1.561836 2.672539 3.397280 0.000000 3.072263 3.193319 2.636942 1.562494 3.068229 0.000000 3.904976 1.550996 2.578405 3.443198 2.620996 3.963173 0.000000 2.412623 2.648910 3.456720 3.503127 1.547183 2.615653 3.182752 0.000000 3.234041 3.117545 3.285036 2.641789 2.653780 1.546480 3.488993 1.547874 0.000000 4.318382 2.495837 1.525709 2.569187 3.946112 3.962298 2.894976 4.808393 4.582081 0.000000 5.018117 2.536656 3.057717 4.100164 3.935521 5.046744 1.547960 4.694319 4.857019 2.530418 0.000000 4.890792 3.552156 2.629828 1.555025 4.393590 2.554462 3.557931 4.245804 3.127921 2.943616 3.982634 0.000000 4.280707 3.995359 2.533837 1.560139 4.592387 2.497647 4.854346 4.813307 3.938873 3.127459 5.261531 2.504862 0.000000 5.121629 2.851820 2.565543 3.611531 4.413181 4.908022 2.573019 5.275321 5.184689 1.362772 1.524491 3.566614 4.393687 0.000000 2.448119 2.551778 3.962920 4.902678 1.549851 4.592252 3.198659 2.521560 3.949232 4.983712 4.383186 5.793835 6.086576 5.159513 0.000000 6.562170 4.347240 3.962499 4.880065 5.907159 6.289926 3.947793 6.786114 6.637259 2.520580 2.574723 4.618650 5.397229 1.517494 6.549418 0.000000 2.764074 1.116960 2.117692 3.606235 2.126581 4.159900 2.132415 3.523243 4.188375 2.619497 2.599795 4.451687 4.594635 2.828399 2.570986 4.166588 0.000000 2.532465 2.146136 1.111362 2.148703 2.851966 2.928257 3.483504 3.822087 3.811588 2.138887 3.934412 3.489006 2.506007 3.317870 4.076097 4.581061 2.328699 0.000000 2.391660 3.335886 2.841298 2.189500 2.905299 1.105752 4.440845 2.698998 2.176969 4.292257 5.541052 3.508250 2.711084 5.353131 4.368775 6.754439 4.121123 2.714298 0.000000 4.067389 4.267969 3.555786 2.155286 4.150442 1.110095 4.908039 3.495323 2.171055 4.720881 5.922887 2.745236 2.622119 5.693493 5.652061 6.979257 5.240147 3.818425 1.781354 0.000000 4.197197 2.205051 3.545542 4.410741 2.757494 4.671790 1.106434 3.241876 3.898339 3.934927 2.176895 4.547191 5.858028 3.487338 2.805158 4.738309 2.566811 4.326097 5.070899 5.633831 0.000000 4.287992 2.192003 2.810226 3.131849 3.024212 3.547919 1.103463 3.060705 2.939324 3.217511 2.186470 2.889342 4.639300 3.016470 3.846681 4.336040 3.059288 3.842206 4.259802 4.337794 1.772235 0.000000 3.336320 3.093678 4.158758 4.283815 2.166053 3.524103 3.131530 1.107843 2.174962 5.332855 4.675167 4.734728 5.711536 5.541374 2.579053 7.006451 3.913844 4.678201 3.769788 4.323153 2.865807 2.958115 0.000000 2.409728 3.516505 4.235651 4.209208 2.125505 3.057210 4.235334 1.106994 2.182421 5.678513 5.730346 5.110234 5.317882 6.254940 2.806036 7.772163 4.246957 4.364473 2.813401 3.798285 4.216307 4.167597 1.774400 0.000000 4.026419 3.183923 3.379103 2.736906 3.139031 2.181038 3.060897 2.188645 1.106195 4.398455 4.334662 2.662517 4.181221 4.774871 4.327536 6.150058 4.296177 4.169256 3.068831 2.665099 3.505041 2.233807 2.375269 3.059467 0.000000 3.952084 4.198422 4.348146 3.517885 3.529370 2.175821 4.511850 2.153729 1.108078 5.650357 5.904203 3.877288 4.626438 6.264449 4.675010 7.696159 5.247938 4.792715 2.678124 2.327055 4.804768 3.881721 2.593463 2.349214 1.759639 0.000000 4.948014 3.485151 2.245948 2.951054 4.832742 4.443092 3.992067 5.684294 5.326942 1.099478 3.516564 3.326990 2.938471 2.115942 5.920635 2.703973 3.519584 2.483379 4.700925 5.047562 5.033870 4.243520 6.305431 6.477950 5.205175 6.342492 0.000000 5.294083 2.971003 3.730939 4.989883 4.239886 5.872065 2.188145 5.206554 5.636548 3.191336 1.112247 5.045522 6.088001 2.150977 4.325329 2.863938 2.630353 4.413050 6.226005 6.822572 2.388440 3.072119 5.124643 6.167804 5.213391 6.685547 4.105173 0.000000 5.970871 3.484475 3.924767 4.692159 4.789736 5.631077 2.193239 5.306415 5.316655 3.303243 1.109918 4.207785 5.882585 2.162724 5.212577 2.751716 3.682447 4.894052 6.274281 6.396513 2.628122 2.416143 5.131154 6.388716 4.593935 6.285566 4.190692 1.767280 0.000000 5.513362 4.506398 3.580972 2.190214 5.124711 2.717095 4.533122 4.706507 3.337749 3.993375 5.047685 1.107261 2.760238 4.653736 6.572503 5.620346 5.459723 4.305322 3.725518 2.445873 5.449596 3.741442 5.206621 5.450319 2.918504 3.799989 4.236562 6.123354 5.183928 0.000000 4.992834 3.348255 2.913827 2.234859 4.177523 2.916782 2.928480 3.911226 2.914426 3.215159 3.464621 1.103106 3.502043 3.463508 5.425738 4.570721 4.309559 3.936704 3.926081 3.255819 3.806792 2.047351 4.154324 4.891643 2.120735 3.681865 3.864013 4.553035 3.521387 1.784436 0.000000 5.561631 3.987583 2.901727 2.205049 5.092186 3.518308 3.904643 5.176302 4.184712 2.630484 3.891991 1.104074 2.708975 3.154125 6.424571 3.909388 4.699714 3.729559 4.355225 3.705701 4.963227 3.385860 5.639948 6.074956 3.686391 4.976511 2.775160 4.941566 4.038550 1.791280 1.773973 0.000000 5.056122 4.894054 3.517531 2.205235 5.361259 2.741958 5.624764 5.305235 4.184463 4.092003 6.093298 2.708221 1.106659 5.274502 6.897496 6.212791 5.599737 3.571669 3.080257 2.390461 6.611327 5.228892 6.183462 5.742017 4.402114 4.650984 3.873219 6.997434 6.593721 2.498996 3.761949 2.981229 0.000000 4.971177 4.329734 2.764260 2.223905 5.210170 3.490801 5.074487 5.623824 4.825171 2.784099 5.150010 2.794628 1.105195 4.021929 6.623550 4.767196 4.758909 2.758486 3.733435 3.661746 6.142361 4.948364 6.456079 6.221291 4.911211 5.596037 2.246574 5.943619 5.735782 3.186654 3.802759 2.539234 1.783589 0.000000 3.835520 4.143513 2.794561 2.210877 4.499966 2.717893 5.280260 4.853795 4.211844 3.596928 5.779161 3.486021 1.106546 4.939710 5.936448 5.990061 4.603153 2.314135 2.460857 2.939070 6.204989 5.222811 5.861697 5.168054 4.697117 4.855429 3.386409 6.475452 6.538108 3.753751 4.389484 3.759878 1.787885 1.791364 0.000000 3.435803 2.834376 4.382474 5.307059 2.216095 5.084052 2.902487 2.857806 4.211490 5.214040 4.058212 5.934088 6.637397 5.118008 1.104712 6.441898 2.905884 4.726954 5.072201 6.118092 2.165463 3.542440 2.486176 3.342872 4.334828 4.924991 6.240928 3.935883 4.723988 6.736874 5.375223 6.534764 7.422311 7.118869 6.645107 0.000000 2.683679 3.511384 4.800801 5.553333 2.184662 4.959459 4.191593 2.690368 4.225076 5.956237 5.457709 6.512127 6.680498 6.223818 1.104133 7.635090 3.603985 4.804015 4.603889 5.941685 3.745933 4.698696 2.723343 2.539602 4.766907 4.729357 6.852655 5.417329 6.247995 7.178104 6.166587 7.243032 7.411095 7.331361 6.428582 1.789390 0.000000 2.693685 2.797780 4.114626 5.307820 2.203305 5.217959 3.590180 3.493394 4.822568 4.950145 4.459712 6.290796 6.334454 5.101576 1.107832 6.378445 2.351437 4.046911 4.889120 6.310811 3.274097 4.440387 3.660455 3.744189 5.198417 5.624198 5.809597 4.184527 5.394991 7.155798 6.015112 6.782248 7.250854 6.742910 6.092786 1.786700 1.790858 0.000000 0.992558 2.639952 3.048404 3.985306 2.036677 3.837246 4.128330 3.282116 4.126917 4.225542 5.008463 5.370718 4.567820 5.005511 2.598578 6.349949 2.497961 2.436337 3.150222 4.840718 4.421619 4.711852 4.098926 3.337465 4.820081 4.913628 4.780779 5.120562 6.047501 6.095814 5.516350 5.885934 5.464542 5.085361 4.035298 3.621618 2.954527 2.412421 0.000000 7.285363 4.951258 4.607661 5.284380 6.492718 6.671119 4.257062 7.184912 6.906804 3.248290 2.870640 4.692650 5.881637 2.178925 7.153955 1.108636 4.938847 5.373784 7.280433 7.268581 5.003085 4.434848 7.297212 8.228406 6.262663 7.910479 3.465196 3.296732 2.599908 5.605970 4.515988 3.920622 6.564214 5.269002 6.615975 6.920671 8.233804 7.104190 7.182170 0.000000 6.866505 4.884893 4.179404 4.985122 6.426003 6.491441 4.752644 7.330673 7.073394 2.653872 3.528541 4.800893 5.174632 2.183405 7.191453 1.104110 4.688360 4.623598 6.896008 7.096034 5.633817 5.090857 7.685293 8.262725 6.670878 8.119167 2.366215 3.844861 3.790129 5.726806 4.993530 3.954740 5.964442 4.367142 5.737066 7.219836 8.250617 6.969435 6.604855 1.790028 0.000000 6.927830 4.735916 4.613978 5.736761 6.249508 7.073684 4.317228 7.269041 7.326453 3.263313 2.839843 5.603878 6.293138 2.179554 6.650101 1.108860 4.323667 5.130398 7.451274 7.850251 4.916837 4.899569 7.420467 8.231126 6.873612 8.408434 3.499309 2.684975 3.048142 6.640907 5.475294 4.971246 7.176923 5.685436 6.774604 6.485994 7.750635 6.337974 6.599431 1.776655 1.789320 0.000000 C15H26O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,12,13,15,9,11,7,6,8,10,14,2,3,4,5,1/E:(2,3)/CRV:10.3,11.3/rA:42OCCCCCCCCC3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s2;s4;s2;s5;s6s8;s3;s7;s4;s4;s10s11;s5;s14;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6792054 0.4752911 0.3554746 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= 11026 NPrTT= 54370 LenC2= 10499 LenP2D= 34879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.28D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 210 210 210 210 211 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -661.046173595515 -661.157721814610 -0.111548219095 -661.464819815572 -0.307098000962 -661.473312052942 -0.008492237369 -661.480895635559 -0.007583582617 -661.481920522036 -0.001024886478 -661.481971856822 -0.000051334786 -661.481978589159 -0.000006732337 -661.481712290449 0.000266298710 -661.481713261336 -0.000000970887 -661.481713213375 0.000000047961 -661.481713325446 -0.000000112072 -661.481713328212 -0.000000002766 -661.481713328757 -0.000000000545 -661.481713328808 -0.000000000051 -661.481713328833 -0.000000000025 -661.481713329 16 6.578376528820e+02 -4.039686804620e+03 1.469066142775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882817. IVT= 156794 IEndB= 156794 NGot= 2818572288 MDV= 2563521164 LenX= 2563521164 LenY= 2563475779 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= 22578 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738104. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.30D-15 1.00D-09 XBig12= 1.64D+02 5.51D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.30D-15 1.00D-09 XBig12= 1.85D+01 1.22D+00. 126 vectors produced by pass 2 Test12= 9.30D-15 1.00D-09 XBig12= 3.66D-02 1.62D-02. 126 vectors produced by pass 3 Test12= 9.30D-15 1.00D-09 XBig12= 7.11D-06 1.94D-04. 49 vectors produced by pass 4 Test12= 9.30D-15 1.00D-09 XBig12= 3.88D-10 1.45D-06. 3 vectors produced by pass 5 Test12= 9.30D-15 1.00D-09 XBig12= 1.90D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 556 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.539 -6.420 165.290 0.302 -6.260 137.494 264.374 -23.752 269.729 11.819 -21.811 251.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2588.800S 2017-08-28T01:38:22.000+02:00 -18.74667 -9.94982 -9.90077 -9.89697 -9.89562 -9.89270 -9.89215 -9.88818 -9.88312 -9.88224 -9.88108 -9.87993 -9.87770 -9.86911 -9.86863 -9.86628 -0.91288 -0.76187 -0.72517 -0.71263 -0.68209 -0.66123 -0.64604 -0.60548 -0.60145 -0.59774 -0.55559 -0.54646 -0.53053 -0.48238 -0.46537 -0.45009 -0.42813 -0.41032 -0.39640 -0.39616 -0.39250 -0.37921 -0.36772 -0.36580 -0.36056 -0.35227 -0.35052 -0.34103 -0.34046 -0.33313 -0.32444 -0.31561 -0.31144 -0.30692 -0.30160 -0.29635 -0.29256 -0.27984 -0.26883 -0.26568 -0.25950 -0.25155 -0.24544 -0.23868 -0.20653 -0.19139 -0.00142 0.04528 0.07181 0.08588 0.08712 0.09875 0.10147 0.11143 0.11728 0.12053 0.12416 0.12856 0.13197 0.13924 0.14498 0.14653 0.15141 0.15440 0.15835 0.16290 0.16727 0.16888 0.17939 0.18268 0.18458 0.19104 0.19504 0.19878 0.20220 0.20645 0.21352 0.21760 0.22566 0.23226 0.23532 0.23872 0.24769 0.24921 0.25843 0.26099 0.26543 0.27079 0.27449 0.28355 0.28876 0.30168 0.31042 0.31929 0.32906 0.33495 0.34172 0.34829 0.35754 0.36138 0.37525 0.37927 0.38736 0.39307 0.39895 0.41267 0.41714 0.42941 0.43764 0.44126 0.45429 0.45636 0.47018 0.48817 0.49948 0.50953 0.51227 0.52268 0.52446 0.53267 0.53934 0.54124 0.57774 0.58867 0.59959 0.61241 0.63383 0.64620 0.66542 0.68218 0.70537 0.73919 0.74916 0.78391 0.80961 0.82445 0.85298 0.87377 0.88693 0.90821 0.91485 0.93873 0.95418 0.97585 0.98516 0.98845 1.00546 1.01760 1.02459 1.04524 1.05627 1.06832 1.07908 1.09806 1.10637 1.11112 1.12189 1.12559 1.14472 1.15145 1.15583 1.16438 1.17669 1.20152 1.21701 1.22542 1.23426 1.27321 1.28875 1.32091 1.32434 1.33132 1.35056 1.37048 1.41858 1.46422 1.49331 1.53376 1.59558 1.78909 22.42003 22.53374 22.57121 22.61115 22.62383 22.64112 22.66256 22.66598 22.68386 22.69519 22.71113 22.72318 22.74664 22.75379 22.78184 41.55935 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.467842 -0.113167 -0.037104 0.324778 0.263057 -0.418194 -0.500646 -0.452352 -0.431420 -0.470295 -0.529913 -0.766219 -0.774464 0.421769 -0.782615 -0.829697 0.169584 0.171137 0.240294 0.173444 0.200854 0.219010 0.188400 0.227608 0.198694 0.192020 0.226739 0.211625 0.210376 0.204589 0.209743 0.232466 0.211287 0.220788 0.216533 0.212315 0.239553 0.202114 0.321877 0.218615 0.227831 0.216827 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.145964 0.056417 0.134033 0.324778 0.263057 -0.004456 -0.080782 -0.036345 -0.040706 -0.243557 -0.107912 -0.119421 -0.125855 0.421769 -0.128631 -0.166425 0.00000 4.14816506e-01 -5.90438746e-01 1.08000631e-01 1.74538774e+02 -6.41977308e+00 1.65289845e+02 3.01812270e-01 -6.26030661e+00 1.37493756e+02 -8.2567 -0.0006 0.0004 0.0006 8.2373 19.7885 70.3378 91.1924 100.6326 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.2313 91.0682 100.6105 121.0215 164.2138 168.3878 191.3977 220.1365 232.4019 240.4010 253.1649 265.8904 272.7336 291.2394 298.3345 305.2012 314.7389 338.4339 356.4969 373.6450 404.4311 421.4385 435.1461 443.1761 471.7050 489.1896 516.1401 545.0517 618.0711 637.0682 717.5695 759.8515 784.9968 789.8846 803.6600 845.7097 862.5489 871.6842 894.0674 922.5186 933.1782 941.3972 957.3112 982.7863 989.4157 990.3399 1013.1721 1023.9491 1028.7139 1046.3832 1063.9342 1075.3747 1090.0023 1121.3886 1131.4279 1136.0589 1154.3670 1167.3820 1168.2198 1178.6423 1200.4848 1227.0910 1229.4600 1254.4757 1260.2855 1287.7303 1302.9926 1311.6263 1316.2569 1324.3486 1343.8149 1344.3604 1356.4426 1363.8624 1367.0775 1376.0519 1380.9948 1393.3081 1394.6216 1396.7585 1447.9321 1450.8263 1456.8227 1461.5747 1462.8791 1465.6875 1467.2795 1470.9727 1471.3446 1476.2010 1481.6014 1488.7024 1496.2301 1686.5652 2893.7240 2938.9471 2952.7961 2955.2310 2961.3443 2967.4293 2971.1514 2976.7730 2979.4356 2987.2165 2993.3572 3001.4037 3021.6298 3024.1347 3039.9019 3050.0498 3060.1330 3064.1862 3065.0690 3066.7007 3071.4171 3075.1379 3087.3716 3087.7941 3090.4191 3533.5890 3.0706 2.5318 2.8726 2.3344 1.8410 1.6587 1.3489 1.3858 1.2635 1.9198 1.7264 1.8454 2.2164 1.3232 2.3487 1.8989 2.6271 2.6241 2.5276 2.8425 2.8554 2.3154 2.6362 2.7459 3.0573 2.4644 2.9700 2.3551 3.7258 3.2035 2.7308 2.3301 2.9370 1.8850 2.0901 1.9163 2.1653 1.8347 1.8215 1.6466 2.0635 1.9395 1.8257 1.5499 1.5801 2.0430 1.7468 1.5370 1.7108 1.9265 1.7968 2.2593 1.8255 1.9779 2.2666 2.5457 1.5411 1.9286 1.6910 2.0216 1.7773 1.6765 1.3803 1.5781 1.3991 1.4167 1.3400 1.5521 1.4176 1.4492 1.2978 1.3700 1.4839 1.4467 1.6013 1.2053 1.3087 1.2447 1.4129 1.2356 1.0797 1.0826 1.0699 1.0477 1.0792 1.0563 1.0540 1.0736 1.0673 1.0772 1.0599 1.0696 1.0623 6.7617 1.0813 1.0625 1.0817 1.0380 1.0637 1.0365 1.0382 1.0552 1.0434 1.0921 1.0626 1.0666 1.0997 1.0965 1.0983 1.0981 1.0990 1.0965 1.0970 1.0986 1.0968 1.0978 1.0963 1.0977 1.0912 1.0656 0.0089 0.0124 0.0171 0.0201 0.0292 0.0277 0.0291 0.0396 0.0402 0.0654 0.0652 0.0769 0.0971 0.0661 0.1232 0.1042 0.1533 0.1771 0.1893 0.2338 0.2752 0.2423 0.2941 0.3178 0.4008 0.3475 0.4662 0.4122 0.8386 0.7660 0.8285 0.7927 1.0663 0.6929 0.7954 0.8075 0.9492 0.8214 0.8579 0.8256 1.0587 1.0127 0.9858 0.8820 0.9113 1.1805 1.0565 0.9495 1.0667 1.2428 1.1983 1.5394 1.2779 1.4654 1.7095 1.9358 1.2100 1.5485 1.3597 1.6547 1.5091 1.4874 1.2293 1.4632 1.3093 1.3842 1.3404 1.5732 1.4470 1.4976 1.3808 1.4588 1.6087 1.5855 1.7633 1.3447 1.4705 1.4236 1.6191 1.4203 1.3336 1.3427 1.3378 1.3187 1.3607 1.3370 1.3370 1.3686 1.3613 1.3831 1.3708 1.3966 1.4011 11.3321 5.3349 5.4073 5.5566 5.3409 5.4960 5.3776 5.3999 5.5089 5.4572 5.7415 5.6098 5.6611 5.9156 5.9085 5.9801 6.0189 6.0634 6.0661 6.0722 6.0874 6.0963 6.1166 6.1566 6.1666 6.1402 7.8391 0.3783 0.0550 0.2328 1.8608 2.2957 0.5333 0.2153 0.2502 0.0793 0.5798 0.2698 0.7172 27.1340 67.4171 10.2006 37.5372 2.6989 5.4383 0.9361 12.3610 4.8985 3.6590 2.0280 9.5876 3.0921 2.1390 1.6522 4.7352 3.9142 2.6249 0.3706 1.6337 1.8707 10.4766 5.7642 7.7077 4.8588 17.9123 9.8839 2.6875 6.2724 2.2876 0.0953 11.6369 4.5361 1.8236 3.7094 20.1219 5.6185 4.4908 3.4964 4.5928 35.7396 2.4755 17.8408 5.1837 7.8117 5.9673 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