Gaussian 09 GINC-KIMIK2029 CBGUSER 000170687 EM64L-G09RevD.01 6-Sep-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 184.14919999999995 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:41OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s1s3;s4;s5;s8;s9;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22166.inp" -scrdir="/scratch/" chk=000170687.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 6 7 3 4 6 16 5 7 17 8 18 19 9 20 21 22 23 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 15 38 39 40 41 1.4297 1.4297 1.5307 1.545 1.5259 1.0918 1.5451 1.5261 1.0918 1.5375 1.0971 1.0975 1.5374 1.0972 1.0974 1.0941 1.0957 1.0941 1.0958 1.5338 1.0916 1.0975 1.5339 1.0917 1.0975 1.5361 1.0975 1.0917 1.5362 1.0974 1.0916 1.535 1.0969 1.0969 1.5353 1.0969 1.0969 1.5356 1.092 1.0978 1.0919 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 4 4 6 2 2 2 5 5 7 2 2 2 8 8 18 3 3 3 9 9 20 1 1 1 2 2 22 1 1 1 3 3 24 4 4 4 10 10 26 5 5 5 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 12 12 12 15 15 38 13 13 13 14 14 40 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 4 6 16 6 16 16 5 7 17 7 17 17 8 18 19 18 19 19 9 20 21 20 21 21 2 22 23 22 23 23 3 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 15 38 39 38 39 39 14 40 41 40 41 41 108.9772 113.1554 102.3365 113.4588 111.2852 108.159 108.2953 113.1709 102.3338 113.458 111.27 108.16 108.2961 114.2325 109.6884 109.2854 108.4089 108.6037 106.3182 114.2598 109.6841 109.2607 108.4064 108.6052 106.3196 107.9524 109.4551 107.1932 113.6496 110.6118 107.7893 107.9564 109.46 107.1996 113.6479 110.6038 107.7844 113.5128 109.5103 108.3005 111.1473 108.1564 105.8801 113.5221 109.5049 108.3003 111.1382 108.163 105.8786 113.568 108.195 111.1266 108.3164 109.4452 105.8532 113.5523 108.1849 111.1369 108.3132 109.4491 105.8698 114.6892 108.8841 108.7672 108.7776 108.8633 106.5531 114.6559 108.8939 108.7773 108.7829 108.8661 106.5613 113.6403 109.6614 108.2137 111.8225 107.8715 105.2042 113.6016 109.6614 108.2137 111.8364 107.8835 105.2213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 4 4 4 6 6 6 16 16 16 3 3 3 6 6 6 16 16 16 3 3 3 4 4 4 16 16 16 2 2 2 7 7 7 17 17 17 2 2 2 5 5 5 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 1 1 1 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 2 22 23 3 24 25 5 7 17 5 7 17 5 7 17 8 18 19 8 18 19 8 18 19 1 22 23 1 22 23 1 22 23 9 20 21 9 20 21 9 20 21 1 24 25 1 24 25 1 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 15 38 39 15 38 39 15 38 39 14 40 41 14 40 41 14 40 41 13 40 41 13 40 41 13 40 41 -10.5963 -134.7666 108.5877 -10.5039 -134.6778 108.6761 -151.7796 88.3858 -28.049 88.3736 -31.461 -147.8958 -28.0621 -147.8967 95.6684 68.4542 -53.4749 -169.6659 -176.9634 61.1074 -55.0835 -58.1254 179.9455 63.7545 26.8732 148.481 -90.1167 -94.2708 27.3369 148.7392 146.9728 -91.4195 29.9828 68.3021 -53.6397 -169.8158 -177.119 60.9392 -55.2369 -58.2883 179.7699 63.5938 26.8161 148.4317 -90.1794 -94.3372 27.2784 148.6672 146.9137 -91.4707 29.9182 68.6984 -56.1604 -171.1809 -168.673 66.4682 -48.5523 -53.5549 -178.4138 66.5657 68.4871 -56.3625 -171.3781 -168.8732 66.2773 -48.7384 -53.754 -178.6036 66.3808 -169.0257 70.69 -45.1129 -45.0521 -165.3363 78.8608 70.772 -49.5123 -165.3152 -169.0334 70.7034 -45.1193 -45.0671 -165.3302 78.8471 70.754 -49.5092 -165.3318 67.8884 -54.2314 -169.969 -171.896 65.9842 -49.7533 -56.9333 -179.0531 65.2094 68.0732 -54.0378 -169.7959 -171.7362 66.1528 -49.6053 -56.7535 -178.8644 65.3774 68.2886 -57.6775 -171.9296 -169.5339 64.5 -49.7521 -53.8019 -179.768 65.9799 68.4689 -57.4863 -171.7586 -169.3599 64.6849 -49.5874 -53.6138 -179.569 66.1587 -151.3425 -26.548 88.6976 -26.5285 98.2659 -146.4885 88.6817 -146.5239 -31.2783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49848 LenC2= 9614 LenP2D= 31851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.76D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00239 0.00279 0.00298 0.00303 0.00430 0.00842 0.00920 0.00942 0.01086 0.01631 0.01722 0.02745 0.03275 0.03303 0.03315 0.03319 0.03522 0.03556 0.03904 0.03937 0.04062 0.04286 0.04397 0.04476 0.04611 0.04652 0.04723 0.04736 0.04740 0.04759 0.04783 0.04983 0.05246 0.05335 0.05661 0.05800 0.05960 0.06010 0.06814 0.07149 0.07967 0.08569 0.08572 0.08582 0.08585 0.08586 0.08599 0.08618 0.08638 0.08644 0.08700 0.09966 0.10431 0.11036 0.11080 0.11401 0.12310 0.12388 0.12401 0.12418 0.12468 0.12708 0.12850 0.13061 0.13526 0.14024 0.17114 0.17552 0.21042 0.21900 0.21912 0.21923 0.22289 0.23059 0.24458 0.26491 0.27878 0.27959 0.28018 0.28179 0.28529 0.28806 0.28877 0.28945 0.28953 0.29032 0.29404 0.31646 0.32109 0.33908 0.33929 0.33958 0.33962 0.33965 0.33966 0.33971 0.33998 0.34001 0.34019 0.34026 0.34028 0.34058 0.34156 0.34163 0.34342 0.34420 0.34576 0.34584 0.34596 0.34608 0.34616 0.34625 0.34638 0.34840 0.35821 0.39829 RFO step: Lambda=-5.67233168D-08. 1 2 0.00072992 0.00000023 0.00000032 0.00000029 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 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 2.80377 2.80384 2.95865 2.93714 2.92811 2.08915 2.93715 2.92822 2.08914 2.93041 2.09546 2.09765 2.93041 2.09547 2.09765 2.08982 2.09591 2.08985 2.09588 2.92914 2.09293 2.09566 2.92913 2.09292 2.09566 2.93445 2.09587 2.09345 2.93446 2.09587 2.09345 2.93513 2.09707 2.09677 2.93512 2.09708 2.09677 2.93431 2.09196 2.09461 2.09197 2.09461 1.88808 1.98273 1.78466 1.92733 1.96150 1.89744 1.90761 1.98268 1.78476 1.92732 1.96151 1.89742 1.90758 2.00340 1.90008 1.89323 1.91120 1.89701 1.85299 2.00338 1.90009 1.89324 1.91121 1.89698 1.85299 1.87221 1.88127 1.89486 1.96665 1.94737 1.89898 1.87237 1.88142 1.89464 1.96653 1.94744 1.89896 1.99177 1.90684 1.90289 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-0.00014 -0.00008 -0.00013 -0.00016 -0.00010 -0.00015 -0.00078 -0.00080 -0.00078 -0.00080 -0.00082 -0.00081 -0.00078 -0.00080 -0.00078 2.80359 2.80366 2.95837 2.93727 2.92827 2.08916 2.93727 2.92838 2.08915 2.93053 2.09546 2.09766 2.93053 2.09547 2.09766 2.08985 2.09602 2.08988 2.09599 2.92918 2.09295 2.09570 2.92918 2.09294 2.09570 2.93452 2.09589 2.09346 2.93452 2.09589 2.09346 2.93515 2.09712 2.09680 2.93515 2.09712 2.09680 2.93437 2.09200 2.09464 2.09200 2.09465 1.88805 1.98273 1.78450 1.92757 1.96143 1.89737 1.90767 1.98264 1.78462 1.92757 1.96148 1.89734 1.90763 2.00339 1.90012 1.89321 1.91124 1.89693 1.85302 2.00333 1.90011 1.89327 1.91124 1.89694 1.85303 1.87215 1.88133 1.89501 1.96665 1.94734 1.89887 1.87231 1.88149 1.89476 1.96653 1.94741 1.89885 1.99180 1.90683 1.90285 1.91365 1.89715 1.84587 1.99177 1.90683 1.90286 1.91364 1.89716 1.84588 1.99252 1.89802 1.91568 1.90522 1.90128 1.84538 1.99256 1.89802 1.91568 1.90519 1.90128 1.84536 1.99572 1.89938 1.90240 1.90443 1.90092 1.85591 1.99580 1.89939 1.90236 1.90437 1.90093 1.85590 1.99364 1.89921 1.90399 1.91526 1.90303 1.84265 1.99374 1.89922 1.90396 1.91521 1.90301 1.84263 -0.20366 -2.32580 1.90311 -0.20110 -2.32328 1.90571 -2.66029 1.50512 -0.52336 1.50521 -0.61257 -2.64105 -0.52325 -2.64103 1.61368 1.18848 -0.96047 -2.96964 -3.07916 1.05507 -0.95410 -0.96515 -3.11411 1.15991 0.51572 2.58343 -1.55759 -1.61657 0.45114 2.59331 2.55853 -1.65696 0.48521 1.18886 -0.96004 -2.96924 -3.07865 1.05563 -0.95357 -0.96468 -3.11358 1.16040 0.51418 2.58211 -1.55897 -1.61810 0.44983 2.59194 2.55703 -1.65823 0.48388 1.20329 -0.94575 -2.95525 -2.93691 1.19724 -0.81226 -0.91974 -3.06878 1.20490 1.20389 -0.94512 -2.95465 -2.93637 1.19781 -0.81172 -0.91919 -3.06820 1.20546 -2.91508 1.23613 -0.77494 -0.76975 -2.90172 1.37040 1.24033 -0.89165 -2.90272 -2.91506 1.23617 -0.77488 -0.76974 -2.90170 1.37044 1.24034 -0.89161 -2.90266 1.18287 -0.95129 -2.96844 -2.97230 1.17673 -0.84042 -0.96511 -3.09927 1.16677 1.18227 -0.95188 -2.96899 -2.97289 1.17614 -0.84097 -0.96574 -3.09989 1.16618 1.19675 -0.94989 -2.95207 -2.95503 1.18151 -0.82066 -0.93594 -3.08258 1.19843 1.19632 -0.95035 -2.95249 -2.95544 1.18108 -0.82106 -0.93638 -3.08304 1.19800 -2.68283 -0.54486 1.46546 -0.54491 1.59306 -2.67981 1.46547 -2.67975 -0.66943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.002802 0.000730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.674078e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 6 7 3 4 6 16 5 7 17 8 18 19 9 20 21 22 23 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 15 38 39 40 41 1.4837 1.4837 1.5656 1.5543 1.5495 1.1055 1.5543 1.5495 1.1055 1.5507 1.1089 1.11 1.5507 1.1089 1.11 1.1059 1.1091 1.1059 1.1091 1.55 1.1075 1.109 1.55 1.1075 1.109 1.5528 1.1091 1.1078 1.5528 1.1091 1.1078 1.5532 1.1097 1.1096 1.5532 1.1097 1.1096 1.5528 1.107 1.1084 1.107 1.1084 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 6 3 3 3 4 4 6 2 2 2 5 5 7 2 2 2 8 8 18 3 3 3 9 9 20 1 1 1 2 2 22 1 1 1 3 3 24 4 4 4 10 10 26 5 5 5 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 12 12 12 15 15 38 13 13 13 14 14 40 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 4 6 16 6 16 16 5 7 17 7 17 17 8 18 19 18 19 19 9 20 21 20 21 21 2 22 23 22 23 23 3 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 15 38 39 38 39 39 14 40 41 40 41 41 108.1792 113.6019 102.2536 110.4279 112.3855 108.7155 109.2979 113.599 102.2593 110.4276 112.3861 108.7144 109.2961 114.7865 108.8664 108.4738 109.5034 108.6904 106.1684 114.7854 108.8669 108.4748 109.5041 108.6892 106.1686 107.27 107.7889 108.5677 112.6806 111.5761 108.8036 107.2786 107.7972 108.5546 112.6738 111.58 108.8026 114.1198 109.254 109.0275 109.644 108.6974 105.7605 114.118 109.2549 109.0281 109.6433 108.6982 105.7608 114.1672 108.7466 109.7592 109.1599 108.9364 105.7306 114.1686 108.7468 109.7592 109.1591 108.9366 105.7295 114.3473 108.8281 108.996 109.115 108.9162 106.3357 114.3509 108.8278 108.9942 109.1125 108.9172 106.3354 114.2274 108.8155 109.0906 109.7396 109.0352 105.5737 114.2322 108.8165 109.089 109.7373 109.0339 105.5726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 4 4 4 6 6 6 16 16 16 3 3 3 6 6 6 16 16 16 3 3 3 4 4 4 16 16 16 2 2 2 7 7 7 17 17 17 2 2 2 5 5 5 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 1 1 1 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 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 6 6 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 2 22 23 3 24 25 5 7 17 5 7 17 5 7 17 8 18 19 8 18 19 8 18 19 1 22 23 1 22 23 1 22 23 9 20 21 9 20 21 9 20 21 1 24 25 1 24 25 1 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 15 38 39 15 38 39 15 38 39 14 40 41 14 40 41 14 40 41 13 40 41 13 40 41 13 40 -11.6528 -133.2419 109.056 -11.5181 -133.1087 109.1929 -152.3734 86.279 -29.9387 86.2819 -35.0657 -151.2834 -29.935 -151.2826 92.4997 68.0808 -55.0409 -170.1552 -176.4232 60.4551 -54.6591 -55.2985 -178.4202 66.4656 29.5159 147.9843 -89.2691 -92.6626 25.8058 148.5524 146.5472 -94.9845 27.7622 68.1193 -55.0029 -170.1181 -176.3788 60.499 -54.6162 -55.2567 -178.379 66.5058 29.4344 147.9147 -89.3422 -92.7445 25.7357 148.4788 146.4674 -95.0523 27.6907 68.9547 -54.1757 -169.3135 -168.2656 68.604 -46.5338 -52.6915 -175.8219 69.0403 68.9728 -54.1561 -169.2951 -168.247 68.6241 -46.5149 -52.673 -175.802 69.0591 -167.0698 70.7772 -44.4449 -44.1513 -166.3043 78.4736 71.0167 -51.1363 -166.3584 -167.0611 70.7859 -44.435 -44.1432 -166.2961 78.483 71.0252 -51.1278 -166.3487 67.7606 -54.5187 -170.0918 -170.3132 67.4075 -48.1656 -55.3118 -177.5911 66.8358 67.7339 -54.5445 -170.1161 -170.3393 67.3822 -48.1893 -55.3396 -177.618 66.8105 68.5689 -54.4285 -169.1411 -169.3085 67.6941 -47.0185 -53.6223 -176.6197 68.6677 68.5508 -54.4477 -169.1588 -169.3263 67.6752 -47.0358 -53.6413 -176.6398 68.6491 -153.6699 -31.1722 84.0095 -31.175 91.3227 -153.4956 84.0098 -153.4924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:41OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s1s3;s4;s5;s8;s9;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.391050 0.000000 2.391237 1.530674 0.000000 3.256019 1.545003 2.567075 0.000000 3.256735 2.567380 1.545094 3.890116 0.000000 1.429698 1.525868 2.381018 2.535129 3.192793 0.000000 1.429665 2.381120 1.526054 3.192713 2.535127 2.327521 0.000000 4.600528 2.588591 3.195942 1.537479 4.323272 3.926936 4.182303 0.000000 4.600250 3.195221 2.588985 4.323049 1.537383 4.180664 3.927242 4.301961 0.000000 5.527382 3.204895 4.020335 2.568654 4.749973 4.553682 5.249503 1.533797 4.278874 0.000000 5.526541 4.015692 3.203472 4.744376 2.568793 5.245767 4.554208 4.272464 1.533895 4.309881 0.000000 6.825998 4.513183 4.996930 3.936098 5.527724 5.957365 6.328968 2.568352 4.742505 1.536148 4.323685 0.000000 6.824570 4.992392 4.512551 5.522869 3.936071 6.324332 5.958157 4.737006 2.568240 4.323608 1.536193 3.883147 0.000000 6.935360 4.738800 4.766351 4.513079 5.003099 6.254766 6.186172 3.198906 4.021627 2.585732 3.205752 1.535043 2.569662 0.000000 6.932724 4.761514 4.738787 4.998480 4.513589 6.180217 6.255402 4.017080 3.200106 3.205014 2.585515 2.570004 1.535313 1.535609 0.000000 3.259065 1.091843 2.205834 2.151888 2.670531 2.136905 3.317473 2.799586 2.817350 2.848158 3.794200 4.123245 4.525852 4.375513 4.151260 0.000000 3.258972 2.205818 1.091835 2.670069 2.151974 3.317337 2.137073 2.818792 2.801381 3.800590 2.847604 4.532873 4.124707 4.159101 4.378732 2.822123 0.000000 3.049469 2.175501 2.765884 1.097106 4.272429 2.786199 2.908086 2.152404 4.960811 3.487418 5.277414 4.715786 6.207112 5.207236 5.825672 3.061254 2.752848 0.000000 3.699576 2.170598 3.495585 1.097470 4.706973 2.732559 3.997283 2.155196 5.076768 2.751262 5.629668 4.237625 6.271234 5.100086 5.558955 2.500253 3.740482 1.756327 0.000000 3.049457 2.767431 2.175565 4.273665 1.097159 2.908704 2.784713 4.962098 2.152326 5.283617 3.487845 6.212180 4.715646 5.829974 5.207271 2.755598 3.061328 4.693330 4.908424 0.000000 3.701687 3.495771 2.170343 4.706267 1.097447 3.998361 2.733244 5.076090 2.155115 5.634684 2.752919 6.275858 4.238818 5.563938 5.101649 3.740725 2.498886 4.906283 5.606022 1.756367 0.000000 2.069544 2.205589 3.323805 2.625308 4.262531 1.094077 3.155869 4.125765 5.149832 4.733288 6.166848 6.230528 7.144830 6.764875 6.816199 2.730391 4.129186 2.799012 2.407561 3.978225 5.079458 0.000000 2.042239 2.169331 2.881928 3.429492 3.160719 1.095711 2.957600 4.690339 4.063782 5.052208 5.356536 6.415169 6.385638 6.637050 6.310417 2.316621 3.930000 3.837493 3.541490 2.530927 3.997508 1.769206 0.000000 2.069623 3.323740 2.205783 4.262499 2.624931 3.155482 1.094140 5.151697 4.126021 6.171373 4.735899 7.150539 6.233064 6.823647 6.766994 4.129075 2.730917 3.977657 5.078431 2.795883 2.408603 4.039578 3.524944 0.000000 2.042351 2.882565 2.169452 3.161289 3.429250 2.958425 1.095789 4.066563 4.690989 5.360711 5.052504 6.391284 6.416478 6.317588 6.638818 3.930576 2.316449 2.530712 3.996753 3.836135 3.541035 3.526533 3.802026 1.769265 0.000000 4.656965 2.803791 2.846320 2.162495 3.888456 4.231868 3.913553 1.091575 3.844616 2.179931 3.526178 2.730274 4.109508 2.811495 3.670144 3.102951 2.147232 2.518482 3.058142 4.715375 4.469085 4.654425 4.969948 4.748186 3.770906 0.000000 5.263798 3.507646 4.100147 2.151307 5.337674 4.683678 4.872193 1.097529 5.366543 2.146213 5.204542 2.881507 5.590668 3.712512 4.793513 3.817851 3.625392 2.387449 2.507668 5.990044 6.021718 4.700614 5.545331 5.863337 4.536710 1.746921 0.000000 4.655736 2.846650 2.805756 3.891029 2.162430 3.910799 4.232591 3.848563 1.091694 3.535984 2.179994 4.118120 2.730064 3.676861 2.813082 2.146064 3.108016 4.717148 4.472146 2.517072 3.058153 4.745250 3.765695 4.654406 4.972162 3.643884 4.936859 0.000000 5.264461 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6.024556 4.868922 5.449801 4.466048 6.220917 3.084232 2.436868 6.578780 5.048260 0.000000 5.285067 3.731696 2.844916 4.206273 2.743567 5.071026 4.163337 3.634271 2.188797 3.948809 1.107808 3.960890 2.180618 2.881656 2.816107 3.674322 2.151768 4.634490 5.180196 3.809539 2.920847 5.932135 5.394378 4.464909 4.463490 2.715638 4.469517 2.648821 3.085054 5.048853 3.724226 1.767338 0.000000 7.408695 5.170831 5.623927 4.307538 6.358315 6.623351 6.818852 2.803342 5.727783 2.180618 5.168696 1.109724 4.769224 2.184670 3.541795 4.940601 4.962423 4.927526 4.603157 7.126044 7.031327 6.807043 7.220012 7.683419 6.690767 2.944067 2.700029 5.160840 6.648607 2.555565 3.091214 6.117542 4.547620 0.000000 7.695438 5.273353 5.896278 4.779227 6.300513 6.667389 7.272946 3.538220 5.375481 2.182688 5.042363 1.109562 4.319155 2.181961 2.801210 4.681999 5.472208 5.671725 4.906574 6.912992 7.105412 6.889251 7.014387 8.101234 7.403874 3.803592 3.849102 4.597953 6.103920 2.433401 2.550031 6.076572 4.784019 1.776306 0.000000 7.409961 5.624774 5.170990 6.359046 4.307713 6.819794 6.623373 5.728399 2.803557 5.168551 2.180616 4.769117 1.109725 3.541843 2.184636 4.963734 4.940266 7.126877 7.031934 4.927760 4.603221 7.684226 6.691621 6.806690 7.219499 5.161917 6.649225 2.944322 2.700329 6.117084 4.547105 2.555376 3.091223 5.672095 4.952067 0.000000 7.695849 5.897020 5.273261 6.301300 4.779169 7.273545 6.666892 5.376273 3.538247 5.042521 2.182667 4.319355 1.109563 2.801457 2.181971 5.473550 4.681491 6.913842 7.106143 5.671718 4.906409 8.101983 7.404293 6.888576 7.013207 4.599084 6.104832 3.803511 3.849320 6.076598 4.783710 2.433500 2.549835 4.952404 4.718639 1.776304 0.000000 6.377697 4.337292 4.101607 4.119209 4.485853 5.878665 5.432905 2.860807 3.766775 2.807037 2.810049 2.178770 2.672314 1.107019 2.190371 4.164062 3.275802 4.667696 4.903683 5.446153 4.919717 6.456780 6.364806 6.036615 5.469042 2.113775 3.392913 3.620829 4.680423 3.850089 3.079522 3.634991 2.121379 2.555941 3.090037 3.750944 2.782779 0.000000 8.035329 5.841980 5.778028 5.545925 5.989601 7.384464 7.165710 4.144439 4.969747 3.541475 3.933979 2.183386 3.050528 1.108418 2.182287 5.460159 5.021179 6.195030 6.135099 6.885833 6.442686 7.892057 7.782181 7.765086 7.221966 3.677947 4.479431 4.686751 5.679175 4.354128 3.858980 4.684363 3.589460 2.427640 2.564483 3.930591 2.856179 1.764354 0.000000 6.378944 4.102721 4.337517 4.486784 4.119273 5.434331 5.879037 3.767493 2.860726 2.810087 2.807264 2.672160 2.178781 2.190343 1.107021 3.277429 4.163608 5.447089 4.920575 4.667759 4.903677 6.037920 5.470819 6.456758 6.365104 3.621924 4.680947 2.113580 3.392573 3.634625 2.121323 3.850201 3.080207 3.750825 2.782329 2.555786 3.090063 2.741151 3.061573 0.000000 8.036196 5.778930 5.841916 5.990271 5.545926 7.166942 7.384367 4.970208 4.144465 3.934063 3.541523 3.050435 2.183364 2.182271 1.108419 5.022720 5.459333 6.886443 6.443373 6.195150 6.134987 7.766278 7.223652 7.891672 7.781730 4.687491 5.679425 3.677939 4.479490 4.684161 3.589601 4.354119 3.859153 3.930421 2.855930 2.427673 2.564344 3.061590 2.377387 1.764345 0.000000 0.8111940 0.4059106 0.3010700 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= 198 198 198 198 198 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49848 LenC2= 9592 LenP2D= 31677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.88D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 199 199 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -623.042947728847 -623.151520708152 -0.108572979305 -623.419401524341 -0.267880816189 -623.420510422157 -0.001108897816 -623.423165062648 -0.002654640491 -623.423320685158 -0.000155622510 -623.423329483970 -0.000008798812 -623.423444270030 -0.000114786060 -623.423444572554 -0.000000302525 -623.423444570278 0.000000002277 -623.423444579423 -0.000000009146 -623.423444579590 -0.000000000167 -623.423444579591 -0.000000000001 -623.423444579584 0.000000000008 -623.423444580 14 6.210000192421e+02 -3.679555898862e+03 1.319670000115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01784942e+00 1.58966997e-03 8.65764703e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 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 0.031592875 -0.000079107 -0.000022680 -0.002961433 -0.017811360 0.001480588 -0.002875270 0.017852977 -0.001492098 -0.003976346 0.002387399 0.002450846 -0.003906968 -0.002402749 -0.002430917 -0.001696981 -0.001247017 -0.020908987 -0.001707752 0.001287215 0.020964297 0.003754483 -0.004272838 -0.004401630 0.003684329 0.004100739 0.004435781 -0.003069800 -0.003619750 0.004577001 -0.003101088 0.003778363 -0.004714607 0.000677459 0.000020953 0.000310130 0.000679568 -0.000178081 -0.000306651 -0.004718015 -0.003616014 -0.003543545 -0.004727055 0.003744774 0.003684825 -0.007056247 0.003853915 -0.004031803 -0.007052514 -0.003854110 0.004048758 0.006524109 -0.000320425 0.004848825 0.001750587 -0.005052914 -0.005493681 0.006501470 0.000318750 -0.004825748 0.001768125 0.005065306 0.005503664 0.001762169 -0.007931509 -0.000486046 -0.000669134 0.003484155 -0.011034351 0.001764654 0.007904866 0.000463897 -0.000636869 -0.003453196 0.010983967 -0.002843998 0.007931227 0.005021045 -0.001528804 -0.005819081 0.004889128 -0.002845439 -0.007849498 -0.005034711 -0.001524655 0.005869616 -0.004873423 0.001547875 -0.006306378 -0.004412705 0.002471103 0.007419579 -0.005898121 0.001563275 0.006299072 0.004472491 0.002471867 -0.007510057 0.005932795 -0.001427724 -0.006480379 0.005095194 -0.005617976 -0.001764031 -0.005717437 -0.001407120 0.006527493 -0.005103766 -0.005599298 0.001737965 0.005654826 0.007218671 0.003075938 0.005349071 -0.006006299 -0.000303443 0.004182193 0.007261086 -0.003087872 -0.005381389 -0.006036921 0.000299508 -0.004235025 0.031592875 0.006305384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -623.433889023095 -623.433901718732 -0.000012695638 -623.433901267617 0.000000451115 -623.433901879580 -0.000000611963 -623.433901890302 -0.000000010722 -623.433901890796 -0.000000000494 -623.433901890795 0.000000000001 -623.433901891 7 6.199882124971e+02 -3.649383985236e+03 1.305235151199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 939524096 MDV= 729183873 LenX= 729183873 LenY= 729142628 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.741911 -9.928050 -9.928037 -9.901031 -9.900962 -9.890682 -9.890669 -9.888527 -9.888522 -9.888351 -9.888348 -9.887501 -9.887497 -9.885598 -9.885524 -0.914339 -0.744711 -0.723325 -0.719927 -0.677900 -0.669521 -0.646846 -0.605887 -0.589869 -0.547633 -0.539699 -0.524300 -0.505432 -0.500965 -0.476752 -0.436356 -0.425824 -0.418757 -0.411428 -0.395754 -0.377855 -0.376464 -0.369777 -0.365531 -0.364772 -0.361099 -0.352862 -0.328891 -0.325242 -0.323154 -0.315833 -0.308185 -0.306198 -0.289198 -0.278325 -0.277017 -0.275523 -0.272374 -0.268022 -0.261393 -0.259501 -0.254214 -0.248129 -0.183212 0.060799 0.061431 0.073874 0.080102 0.086173 0.090446 0.094502 0.099913 0.118840 0.122708 0.125204 0.129233 0.132554 0.139330 0.140792 0.144854 0.156230 0.158136 0.160710 0.163102 0.163161 0.175960 0.178766 0.180036 0.188335 0.192897 0.201965 0.202879 0.205118 0.211051 0.213123 0.227268 0.231522 0.242747 0.243399 0.246574 0.246894 0.248933 0.260011 0.260884 0.264272 0.271989 0.283009 0.298706 0.311867 0.312370 0.315338 0.331435 0.331955 0.345240 0.354113 0.357174 0.363568 0.372008 0.378130 0.385158 0.387512 0.402856 0.405435 0.410034 0.427551 0.440101 0.440753 0.455392 0.461506 0.465061 0.472841 0.478560 0.485259 0.506394 0.507270 0.510991 0.515612 0.546531 0.560344 0.568731 0.575346 0.605086 0.655669 0.666995 0.674254 0.693877 0.699433 0.769936 0.800050 0.830029 0.886605 0.897230 0.904745 0.916823 0.922210 0.925063 0.927581 0.938610 0.985739 0.990042 1.008738 1.028079 1.030642 1.045763 1.051288 1.065898 1.092194 1.098588 1.101707 1.114219 1.130114 1.137364 1.144488 1.151310 1.181434 1.190169 1.196925 1.213446 1.218076 1.257965 1.274135 1.303393 1.347670 1.359722 1.380795 1.411682 1.414011 1.424777 1.465689 1.473603 1.519317 1.776433 22.445202 22.500337 22.529645 22.574354 22.580527 22.626549 22.631868 22.672455 22.677177 22.681521 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6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13242 0.85936 0.94951 0.89501 1.11800 1.26914 1.01363 0.37208 0.40539 0.21999 1.17434 0.81405 0.72519 0.57363 0.87879 0.86026 0.87623 0.05814 0.02532 0.12147 1.17434 0.81405 0.72518 0.57364 0.87882 0.86027 0.87620 0.05826 0.02526 0.12134 1.17431 0.81416 0.72229 0.65455 0.87604 0.87001 0.90559 0.11329 0.12139 0.19181 1.17431 0.81416 0.72230 0.65455 0.87606 0.87000 0.90557 0.11350 0.12128 0.19181 1.17445 0.81414 0.74383 0.63501 0.82071 0.92770 0.82663 0.09942 0.20718 0.10928 1.17445 0.81414 0.74383 0.63499 0.82073 0.92735 0.82695 0.09950 0.20694 0.10942 1.17430 0.81421 0.72222 0.63209 0.85578 0.91828 0.87965 0.05153 0.18954 0.15040 1.17430 0.81421 0.72222 0.63209 0.85580 0.91827 0.87965 0.05154 0.18954 0.15039 1.17431 0.81424 0.72352 0.62403 0.85679 0.91594 0.87863 0.05343 0.18045 0.15419 1.17431 0.81424 0.72351 0.62404 0.85677 0.91595 0.87864 0.05345 0.18044 0.15420 1.17432 0.81423 0.72331 0.63987 0.86807 0.87240 0.90497 0.11337 0.11874 0.16302 1.17432 0.81423 0.72331 0.63986 0.86803 0.87242 0.90498 0.11325 0.11886 0.16303 1.17431 0.81425 0.72338 0.62962 0.91619 0.85537 0.87971 0.18596 0.05312 0.15687 1.17431 0.81425 0.72338 0.62962 0.91615 0.85540 0.87971 0.18593 0.05313 0.15689 0.51819 0.27274 0.51820 0.27272 0.51461 0.26470 0.51345 0.29671 0.51462 0.26477 0.51345 0.29670 0.51642 0.27337 0.51708 0.29073 0.51642 0.27342 0.51708 0.29065 0.51683 0.29534 0.51433 0.28496 0.51683 0.29532 0.51433 0.28495 0.51456 0.28583 0.51728 0.29885 0.51456 0.28583 0.51728 0.29885 0.51387 0.29667 0.51408 0.29143 0.51387 0.29668 0.51408 0.29144 0.51725 0.29366 0.51524 0.28076 0.51725 0.29367 0.51524 0.28076 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 -0.234523 -0.107423 -0.107359 -0.443442 -0.443532 -0.358343 -0.358290 -0.388010 -0.388015 -0.375522 -0.375553 -0.392305 -0.392301 -0.388755 -0.388762 0.209069 0.209083 0.220683 0.189832 0.220611 0.189849 0.210211 0.192199 0.210166 0.192272 0.187834 0.200716 0.187850 0.200721 0.199610 0.183874 0.199615 0.183877 0.189455 0.194484 0.189455 0.194482 0.189097 0.204002 0.189089 0.203999 0.00000 -1.05795459e+00 1.29834500e-03 -6.33241699e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6891 0.0033 -0.0016 2.6891 -111.2905 -92.6456 -92.8510 0.0189 -0.0085 0.9078 -12.3615 6.2835 6.0780 0.0189 -0.0085 0.9078 -68.0447 -0.0251 -0.0364 11.3704 0.0884 -0.0513 15.0456 -0.0111 -0.0237 4.1482 -3568.4479 -1594.4650 -411.1584 1.0783 -0.2782 0.6905 3.8986 -0.0887 -0.8513 -791.8745 -572.2620 -330.8674 15.0245 -0.0630 0.2180 0 -623.4339019 6.946E-9 2.241E-5 -9.1904711,4.6716028,4.5188682,0.0140453,-0.0062905,0.6749203 C01 [X(C14H26O1)] -1.0579546 0.0012983 -0.0006332 @ -0.000063842 -0.000005099 0.000001707 -0.000040904 0.000074574 0.000039572 -0.000036735 -0.000072917 -0.000040736 0.000030408 -0.000012960 0.000029389 0.000030875 0.000015400 -0.000026664 0.000082174 0.000027842 0.000065000 0.000080334 -0.000026690 -0.000064147 -0.000021888 0.000001980 0.000011063 -0.000020622 -0.000005690 -0.000013753 0.000007297 -0.000011452 0.000001475 0.000006717 0.000012852 -0.000000250 -0.000001249 0.000007971 0.000009399 -0.000000601 -0.000007947 -0.000009762 -0.000007461 -0.000012633 0.000004046 -0.000007907 0.000012893 -0.000004322 -0.000011921 -0.000022933 -0.000003275 -0.000009407 0.000024500 0.000001541 0.000003775 0.000004392 0.000015494 -0.000003909 -0.000007218 0.000008869 0.000003585 -0.000004930 -0.000015048 -0.000003484 0.000007826 -0.000009158 0.000002015 -0.000018156 -0.000001723 -0.000004302 0.000000506 -0.000031079 0.000001146 0.000018786 0.000001405 -0.000002212 0.000000076 0.000030686 -0.000004949 0.000014438 0.000011958 0.000002654 -0.000005661 0.000025922 -0.000003984 -0.000016159 -0.000010973 0.000003003 0.000004959 -0.000025966 -0.000002002 -0.000011088 0.000013600 0.000003597 0.000001132 0.000003019 -0.000002302 0.000010980 -0.000014300 0.000002935 -0.000000472 -0.000003108 -0.000002345 -0.000005317 0.000026540 -0.000011808 -0.000007149 0.000005878 -0.000002510 0.000005349 -0.000026939 -0.000011439 0.000007294 -0.000005775 0.000017805 0.000015546 0.000005382 -0.000008967 0.000005606 0.000009679 0.000017518 -0.000015550 -0.000005139 -0.000009087 -0.000004886 -0.000009507 184.14919999999995 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:41OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s1s3;s4;s5;s8;s9;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000170687 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:41OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s1s3;s4;s5;s8;s9;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22770.inp" -scrdir="/scratch/" chk=000170687-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000170687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000023 0.004606 0.001693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.700078e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1100.7266805189 202 464 202 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:41OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s1s3;s4;s5;s8;s9;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.442802 0.000000 2.443014 1.565648 0.000000 3.305755 1.554270 2.610672 0.000000 3.306851 2.610631 1.554272 3.943185 0.000000 1.483693 1.549491 2.425271 2.578960 3.221122 0.000000 1.483729 2.425414 1.549550 3.221268 2.579019 2.403420 0.000000 4.665520 2.615596 3.247808 1.550704 4.394922 3.983736 4.213333 0.000000 4.666712 3.248125 2.615581 4.395116 1.550704 4.213706 3.983762 4.399547 0.000000 5.624108 3.255788 4.090514 2.602260 4.842881 4.627711 5.315377 1.550032 4.391485 0.000000 5.624821 4.091312 3.255912 4.843767 2.602229 5.315912 4.627479 4.392318 1.550028 4.422990 0.000000 6.922322 4.563599 5.053438 3.983496 5.603377 6.032986 6.383920 2.604757 4.836497 1.552846 4.410872 0.000000 6.923077 5.054231 4.563587 5.604137 3.983472 6.384678 6.032735 4.837194 2.604774 4.410859 1.552848 3.950155 0.000000 7.000439 4.760690 4.784118 4.546130 5.034765 6.296594 6.209138 3.237868 4.069132 2.610068 3.248795 1.553204 2.608309 0.000000 7.001049 4.784898 4.760531 5.035432 4.545960 6.210094 6.296379 4.069682 3.237690 3.248823 2.610121 2.608242 1.553201 1.552772 0.000000 3.333224 1.105529 2.209455 2.177302 2.677422 2.180675 3.364305 2.819402 2.817032 2.890733 3.801216 4.149072 4.520119 4.352097 4.119418 0.000000 3.333044 2.209450 1.105527 2.677494 2.177288 3.364175 2.180701 2.816523 2.819051 3.799987 2.890605 4.518770 4.148571 4.118017 4.351267 2.775519 0.000000 3.065505 2.181733 2.807878 1.108868 4.322387 2.817055 2.909696 2.186880 5.038606 3.537530 5.396444 4.785765 6.313801 5.267965 5.887771 3.088005 2.791104 0.000000 3.748312 2.177453 3.543809 1.110028 4.759506 2.765258 4.038811 2.177167 5.144996 2.784697 5.727442 4.294455 6.349144 5.142809 5.595411 2.536803 3.755972 1.774050 0.000000 3.067287 2.807545 2.181746 4.322106 1.108872 2.909431 2.817471 5.038197 2.186892 5.395413 3.537490 6.312971 4.785786 5.887123 5.267850 2.790492 3.087997 4.724405 4.954521 0.000000 3.749048 3.543742 2.177467 4.759606 1.110027 4.038355 2.764990 5.144954 2.177151 5.726675 2.784501 6.348469 4.294322 5.594764 5.142568 3.755938 2.537081 4.954928 5.662739 1.774054 0.000000 2.104015 2.223819 3.370039 2.657059 4.302353 1.105883 3.216926 4.171207 5.198274 4.800726 6.249254 6.307129 7.215431 6.812556 6.854195 2.792202 4.171354 2.809445 2.429612 3.996658 5.127524 0.000000 2.116472 2.212465 2.933738 3.486696 3.191631 1.109111 3.057661 4.760207 4.087177 5.139459 5.413328 6.498583 6.434027 6.680122 6.336356 2.375472 3.981897 3.882728 3.585922 2.537736 4.044197 1.801054 0.000000 2.104166 3.369828 2.223800 4.302498 2.656718 3.216230 1.105899 5.198083 4.170831 6.248596 4.800196 7.214642 6.306601 6.853214 6.812078 4.171004 2.792606 3.997171 5.127810 2.809275 2.429023 4.094917 3.607334 0.000000 2.116322 2.934605 2.212551 3.192751 3.486479 3.058602 1.109093 4.087252 4.759895 5.413294 5.138695 6.433385 6.497802 6.335135 6.679611 3.982635 2.375293 2.539203 4.045881 3.883018 3.585144 3.609473 3.920131 1.801042 0.000000 4.716751 2.819485 2.874909 2.182658 3.932869 4.282152 3.929649 1.107533 3.910432 2.187111 3.618931 2.741971 4.183071 2.818303 3.693018 3.087074 2.125064 2.571920 3.090662 4.765345 4.511330 4.700004 5.027044 4.779368 3.783401 0.000000 5.327047 3.545568 4.151399 2.180783 5.409325 4.756143 4.891027 1.108973 5.469101 2.175892 5.326979 2.932655 5.699610 3.767155 4.862508 3.861102 3.624734 2.427673 2.561201 6.067401 6.084162 4.764303 5.632459 5.897275 4.537345 1.767390 0.000000 4.718081 2.875226 2.819332 3.932785 2.182665 3.930426 4.282299 3.909987 1.107528 3.617693 2.187096 4.181968 2.741929 3.692142 2.817988 2.125684 3.086276 4.765423 4.511142 2.572081 3.090644 4.779781 3.784308 4.699749 5.027003 3.669232 5.009373 0.000000 5.328467 4.151452 3.545541 5.409307 2.180793 4.891165 4.756225 5.468995 1.108975 5.325980 2.175901 5.698870 2.932760 4.862069 3.766969 3.624805 3.860880 6.067653 6.083904 2.427590 2.561325 5.897069 4.536933 4.763932 5.632186 5.009836 6.549349 1.767390 0.000000 6.052271 3.784950 4.883063 2.929126 5.710163 4.937402 5.967163 2.176619 5.332927 1.109089 5.496111 2.184470 5.431387 3.544282 4.162606 3.423386 4.708859 3.837940 2.681063 6.132006 6.652090 4.869414 5.450632 6.968260 6.025061 3.084256 2.436908 4.464547 6.219546 0.000000 5.284786 2.844772 3.730599 2.743674 4.204940 4.163763 5.070375 2.188800 3.632935 1.107807 3.948219 2.180613 3.960448 2.815825 2.881505 2.151891 3.672699 3.809593 2.921274 4.633102 5.178912 4.465552 4.464471 5.931110 5.394227 2.648769 3.085060 2.714031 4.467993 1.767350 0.000000 6.053002 4.883822 3.785254 5.711182 2.929165 5.967484 4.937209 5.333990 2.176617 5.496242 1.109088 5.431609 2.184461 4.162823 3.544341 4.709909 3.423789 6.133278 6.652942 3.837851 2.680978 6.968763 6.024557 4.868922 5.449801 4.466048 6.220916 3.084232 2.436868 6.578780 5.048260 0.000000 5.285068 3.731696 2.844916 4.206274 2.743568 5.071026 4.163337 3.634272 2.188798 3.948808 1.107808 3.960890 2.180618 2.881655 2.816107 3.674322 2.151768 4.634489 5.180196 3.809540 2.920848 5.932135 5.394379 4.464910 4.463490 2.715638 4.469516 2.648821 3.085055 5.048853 3.724225 1.767338 0.000000 7.408695 5.170830 5.623926 4.307538 6.358315 6.623350 6.818853 2.803342 5.727783 2.180617 5.168696 1.109724 4.769224 2.184671 3.541794 4.940601 4.962423 4.927526 4.603156 7.126044 7.031327 6.807043 7.220012 7.683419 6.690767 2.944067 2.700029 5.160840 6.648607 2.555565 3.091214 6.117542 4.547620 0.000000 7.695439 5.273353 5.896278 4.779227 6.300514 6.667389 7.272947 3.538221 5.375482 2.182688 5.042364 1.109562 4.319156 2.181962 2.801210 4.681999 5.472209 5.671726 4.906574 6.912993 7.105413 6.889251 7.014388 8.101235 7.403875 3.803593 3.849103 4.597954 6.103921 2.433402 2.550031 6.076573 4.784019 1.776307 0.000000 7.409961 5.624774 5.170990 6.359046 4.307713 6.819794 6.623373 5.728399 2.803557 5.168551 2.180616 4.769117 1.109724 3.541843 2.184636 4.963734 4.940266 7.126876 7.031934 4.927760 4.603221 7.684225 6.691621 6.806690 7.219498 5.161916 6.649225 2.944321 2.700329 6.117083 4.547105 2.555376 3.091223 5.672095 4.952067 0.000000 7.695850 5.897020 5.273261 6.301300 4.779169 7.273545 6.666893 5.376273 3.538247 5.042520 2.182667 4.319354 1.109563 2.801456 2.181972 5.473550 4.681491 6.913842 7.106143 5.671718 4.906409 8.101983 7.404294 6.888576 7.013207 4.599084 6.104831 3.803511 3.849320 6.076597 4.783710 2.433501 2.549835 4.952404 4.718639 1.776303 0.000000 6.377697 4.337292 4.101607 4.119209 4.485854 5.878665 5.432905 2.860807 3.766776 2.807036 2.810050 2.178770 2.672315 1.107018 2.190371 4.164062 3.275802 4.667695 4.903683 5.446153 4.919718 6.456779 6.364806 6.036615 5.469041 2.113774 3.392912 3.620829 4.680423 3.850088 3.079522 3.634991 2.121379 2.555940 3.090038 3.750944 2.782779 0.000000 8.035329 5.841979 5.778028 5.545925 5.989601 7.384464 7.165711 4.144439 4.969746 3.541474 3.933979 2.183385 3.050528 1.108418 2.182287 5.460158 5.021179 6.195030 6.135098 6.885833 6.442686 7.892057 7.782181 7.765085 7.221966 3.677947 4.479430 4.686750 5.679175 4.354127 3.858979 4.684363 3.589459 2.427640 2.564483 3.930591 2.856178 1.764354 0.000000 6.378944 4.102720 4.337516 4.486783 4.119273 5.434331 5.879037 3.767493 2.860726 2.810087 2.807265 2.672160 2.178781 2.190343 1.107020 3.277429 4.163608 5.447088 4.920574 4.667759 4.903677 6.037920 5.470819 6.456757 6.365104 3.621923 4.680946 2.113580 3.392573 3.634625 2.121323 3.850201 3.080207 3.750824 2.782329 2.555786 3.090062 2.741151 3.061572 0.000000 8.036197 5.778930 5.841915 5.990272 5.545927 7.166942 7.384368 4.970209 4.144466 3.934063 3.541523 3.050436 2.183364 2.182271 1.108420 5.022720 5.459333 6.886443 6.443373 6.195150 6.134988 7.766278 7.223653 7.891672 7.781731 4.687491 5.679425 3.677940 4.479491 4.684162 3.589602 4.354119 3.859153 3.930421 2.855930 2.427673 2.564344 3.061590 2.377387 1.764345 0.000000 C14H26O 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 0 184.14919999999995 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,4,5,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:41OCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s2;s1s3;s4;s5;s8;s9;s10;s11;s12;s13s14;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8111939 0.4059106 0.3010700 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49848 LenC2= 9592 LenP2D= 31677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.88D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -623.084478545839 -623.183630400733 -0.099151854894 -623.429234473239 -0.245604072506 -623.429301463265 -0.000066990026 -623.433289621379 -0.003988158114 -623.433757636131 -0.000468014752 -623.433769814884 -0.000012178753 -623.433897717375 -0.000127902490 -623.433897998879 -0.000000281505 -623.433897993705 0.000000005174 -623.433898008732 -0.000000015027 -623.433898008959 -0.000000000227 -623.433898009054 -0.000000000094 -623.433898009060 -0.000000000006 -623.433898009 14 6.199882197003e+02 -3.649383893817e+03 1.305235095589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523180. IVT= 143812 IEndB= 143812 NGot= 939524096 MDV= 729183529 LenX= 729183529 LenY= 729142284 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214391131. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 8.44D-15 1.00D-09 XBig12= 1.28D+02 2.20D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.44D-15 1.00D-09 XBig12= 1.23D+01 6.74D-01. 123 vectors produced by pass 2 Test12= 8.44D-15 1.00D-09 XBig12= 4.30D-02 2.80D-02. 123 vectors produced by pass 3 Test12= 8.44D-15 1.00D-09 XBig12= 7.62D-06 3.50D-04. 49 vectors produced by pass 4 Test12= 8.44D-15 1.00D-09 XBig12= 3.12D-10 1.53D-06. 3 vectors produced by pass 5 Test12= 8.44D-15 1.00D-09 XBig12= 1.21D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 544 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.439 -0.002 150.862 0.003 -1.834 125.456 233.628 -0.007 230.709 0.000 -4.765 227.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3158.800S Wed Sep 6 04:06:02 2017 -18.74191 -9.92805 -9.92804 -9.90103 -9.90096 -9.89068 -9.89067 -9.88853 -9.88852 -9.88835 -9.88835 -9.88750 -9.88750 -9.88560 -9.88552 -0.91434 -0.74471 -0.72332 -0.71993 -0.67790 -0.66952 -0.64685 -0.60589 -0.58987 -0.54763 -0.53970 -0.52430 -0.50543 -0.50097 -0.47675 -0.43636 -0.42582 -0.41876 -0.41143 -0.39575 -0.37786 -0.37646 -0.36978 -0.36553 -0.36477 -0.36110 -0.35286 -0.32889 -0.32524 -0.32315 -0.31583 -0.30818 -0.30620 -0.28920 -0.27833 -0.27702 -0.27552 -0.27237 -0.26802 -0.26139 -0.25950 -0.25421 -0.24813 -0.18321 0.06080 0.06143 0.07387 0.08010 0.08617 0.09045 0.09450 0.09991 0.11884 0.12271 0.12520 0.12923 0.13255 0.13933 0.14079 0.14485 0.15623 0.15814 0.16071 0.16310 0.16316 0.17596 0.17877 0.18004 0.18833 0.19290 0.20196 0.20288 0.20512 0.21105 0.21312 0.22727 0.23152 0.24275 0.24340 0.24657 0.24689 0.24893 0.26001 0.26088 0.26427 0.27199 0.28301 0.29871 0.31187 0.31237 0.31534 0.33143 0.33196 0.34524 0.35411 0.35718 0.36357 0.37201 0.37813 0.38516 0.38751 0.40286 0.40544 0.41003 0.42755 0.44010 0.44075 0.45539 0.46151 0.46506 0.47284 0.47856 0.48526 0.50639 0.50727 0.51099 0.51561 0.54653 0.56034 0.56873 0.57535 0.60509 0.65567 0.66700 0.67425 0.69388 0.69943 0.76993 0.80005 0.83003 0.88661 0.89723 0.90474 0.91682 0.92221 0.92506 0.92758 0.93861 0.98574 0.99004 1.00874 1.02808 1.03064 1.04576 1.05129 1.06590 1.09220 1.09859 1.10171 1.11422 1.13011 1.13736 1.14449 1.15131 1.18143 1.19017 1.19693 1.21345 1.21808 1.25796 1.27414 1.30339 1.34767 1.35972 1.38080 1.41168 1.41401 1.42478 1.46569 1.47360 1.51932 1.77643 22.44520 22.50034 22.52964 22.57435 22.58053 22.62655 22.63187 22.67246 22.67718 22.68152 22.68956 22.69403 22.70323 22.70778 41.54708 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 -0.234521 -0.107422 -0.107352 -0.443444 -0.443535 -0.358346 -0.358293 -0.388011 -0.388012 -0.375526 -0.375551 -0.392304 -0.392302 -0.388756 -0.388763 0.209069 0.209082 0.220684 0.189832 0.220611 0.189848 0.210212 0.192198 0.210166 0.192272 0.187835 0.200716 0.187849 0.200720 0.199611 0.183876 0.199615 0.183877 0.189455 0.194484 0.189455 0.194481 0.189098 0.204002 0.189090 0.204000 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 C C C C C C C C C C C C C C -0.234521 0.101647 0.101730 -0.032928 -0.033076 0.044064 0.044145 0.000540 0.000558 0.007960 0.007940 -0.008365 -0.008366 0.004345 0.004326 0.00000 1.05796312e+00 -3.52421835e-04 -5.38997825e-04 1.63438534e+02 -2.18308978e-03 1.50861713e+02 2.53283780e-03 -1.83391185e+00 1.25455999e+02 -58.5521 -24.7360 -14.6574 -6.9830 0.0004 0.0005 0.0008 41.7662 48.4333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -58.5398 40.4806 48.4311 121.1799 129.2581 160.1396 181.6427 193.8187 209.2992 236.5742 257.6462 279.8332 282.4029 287.7206 307.6941 336.6831 375.5621 445.8970 457.9358 508.1656 517.0762 681.1866 688.0842 706.0928 727.5966 735.5452 766.7683 783.8912 804.2068 825.7772 830.8915 853.8717 869.9371 906.0691 906.6585 945.0162 950.5538 966.4930 978.8851 993.5499 1009.4508 1032.7322 1043.3232 1053.9551 1065.5123 1073.3939 1081.9849 1086.2933 1099.2979 1115.2158 1125.7326 1140.7688 1143.7006 1166.7446 1168.8383 1177.7129 1177.7809 1221.5765 1234.1000 1235.4814 1262.4101 1273.2539 1275.4228 1285.0157 1287.2909 1299.6572 1301.0234 1307.0621 1318.9525 1323.3659 1328.4822 1334.6605 1341.7711 1344.7264 1349.2159 1354.6896 1355.9463 1359.5214 1359.9568 1460.7943 1461.0454 1461.7973 1462.9004 1462.9286 1463.6524 1475.5213 1475.7254 1482.5876 1490.2323 1492.7042 1497.7109 2958.7929 2958.8891 2960.7919 2961.1296 2962.8488 2968.0296 2969.4486 2970.7015 2973.9856 2974.3179 2977.8479 2981.5417 3004.6476 3004.8922 3007.2444 3008.5663 3012.4093 3018.0484 3024.3746 3031.1466 3031.3132 3033.8723 3034.9316 3036.0639 3038.3143 3043.1470 4.3725 3.0302 3.0445 2.8675 3.1258 2.4018 3.2915 2.0432 2.7794 1.8344 2.4267 1.7522 2.4399 2.2646 1.9508 2.2547 2.2234 2.1951 2.7496 2.8492 2.5913 1.3356 1.9289 4.8134 1.6058 1.6436 1.7784 1.9112 1.7348 3.2641 2.1257 2.6657 1.7746 1.9367 2.2658 2.6389 1.8385 1.5783 1.8806 1.5754 2.3467 3.1925 1.5741 2.3763 2.1763 1.7806 2.0507 1.7236 1.8283 2.1333 1.5084 1.3620 1.2704 1.3619 1.5419 1.3363 1.4011 1.4756 1.4340 1.3493 1.2122 1.2809 1.4525 1.3977 1.2006 1.1656 1.2633 1.2209 1.2377 1.2520 1.1491 1.3898 1.4253 1.4563 1.5068 1.4117 1.4497 1.3359 1.4963 1.0777 1.0842 1.0806 1.0837 1.0872 1.0718 1.0925 1.0946 1.0726 1.0839 1.0922 1.0877 1.0599 1.0595 1.0605 1.0600 1.0610 1.0613 1.0652 1.0620 1.0619 1.0619 1.0622 1.0618 1.0972 1.0971 1.0976 1.0917 1.0961 1.0986 1.0969 1.0974 1.0995 1.0974 1.0988 1.1023 1.0982 1.0997 0.0088 0.0029 0.0042 0.0248 0.0308 0.0363 0.0640 0.0452 0.0717 0.0605 0.0949 0.0808 0.1146 0.1105 0.1088 0.1506 0.1848 0.2571 0.3397 0.4335 0.4082 0.3651 0.5381 1.4139 0.5009 0.5239 0.6161 0.6919 0.6610 1.3114 0.8646 1.1451 0.7913 0.9368 1.0974 1.3885 0.9787 0.8686 1.0617 0.9163 1.4089 2.0061 1.0095 1.5552 1.4558 1.2087 1.4145 1.1983 1.3018 1.5632 1.1263 1.0443 0.9791 1.0923 1.2412 1.0920 1.1451 1.2973 1.2868 1.2135 1.1382 1.2235 1.3921 1.3598 1.1722 1.1600 1.2598 1.2289 1.2686 1.2919 1.1948 1.4586 1.5119 1.5516 1.6162 1.5264 1.5704 1.4547 1.6305 1.3550 1.3636 1.3605 1.3665 1.3709 1.3529 1.4014 1.4045 1.3891 1.4183 1.4339 1.4375 5.4668 5.4653 5.4773 5.4760 5.4877 5.5085 5.5340 5.5219 5.5337 5.5351 5.5496 5.5614 5.8359 5.8364 5.8481 5.8222 5.8604 5.8959 5.9111 5.9405 5.9524 5.9511 5.9631 5.9863 5.9732 6.0004 8.0580 0.6271 0.0228 0.3638 0.0028 0.0006 0.3202 0.0498 0.0503 0.0434 0.2277 0.6731 0.3997 0.0177 0.4636 0.0031 0.3257 0.9844 0.5032 1.3930 1.4158 2.8011 10.1268 1.8678 16.3521 12.8531 0.2837 0.2946 3.2852 18.3808 0.1399 3.6155 10.6631 0.1532 1.4473 18.8453 0.0015 4.3298 0.1877 4.6996 9.9605 26.4300 0.0044 10.4358 1.1481 4.2478 0.1036 1.3129 1.5174 0.0603 2.3736 1.4365 2.7486 1.0614 0.9995 0.1718 0.5661 8.4432 4.6716 7.8615 2.5433 0.2518 4.0449 3.1649 0.8800 0.1083 0.1923 0.1256 5.2010 1.3346 0.6604 1.0299 1.2844 0.9026 0.5455 0.0803 1.0996 0.7944 0.0032 5.2815 17.3790 3.5652 10.5162 1.6112 2.3193 3.6718 3.5630 0.1023 7.1051 34.7876 7.3925 45.0756 31.5640 7.2068 29.6523 132.5502 7.7640 32.1479 60.1906 51.2349 1.3831 33.3959 9.7787 22.0878 8.5715 6.4146 7.5319 0.5387 2.3012 25.0363 118.7563 3.6700 0.3460 117.4324 293.7161 126.2935 41.7323 8 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 0.00 0.39 0.19 0.00 -0.05 -0.05 0.00 -0.05 -0.05 -0.03 -0.05 -0.04 0.03 -0.05 -0.04 0.02 -0.09 -0.04 -0.02 -0.10 -0.04 -0.04 -0.03 -0.01 0.04 -0.03 -0.01 -0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.02 0.02 0.03 0.02 0.02 -0.01 0.02 0.02 0.01 0.02 0.02 0.01 -0.04 -0.05 -0.01 -0.04 -0.05 -0.05 -0.07 -0.06 -0.02 -0.05 -0.04 0.05 -0.07 -0.06 0.02 -0.05 -0.04 0.07 -0.16 -0.36 -0.02 -0.39 0.18 -0.08 -0.16 -0.36 0.02 -0.39 0.18 -0.04 -0.04 -0.02 -0.06 -0.04 0.00 0.04 -0.04 -0.02 0.06 -0.04 0.00 -0.03 0.00 0.01 0.00 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 -0.01 -0.04 0.02 0.02 -0.02 0.03 0.02 0.04 0.02 0.02 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