Gaussian 09 GINC-KIMIK2033 CBGUSER 000251167 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,9,7,8,5,4,6,3,2,1/E:(2,3)(6,7)(9,10)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s3;s3;s6;s7;s8;s6;s9;s10;s11;s13;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4706.inp" -scrdir="/scratch/" chk=000251167.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251167 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 16 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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 R44 R45 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 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 15 16 16 16 3 36 6 37 4 7 8 5 17 18 6 19 20 9 12 10 21 22 11 23 24 13 25 26 14 27 28 15 29 30 31 32 33 16 34 35 38 39 40 41 42 43 44 45 46 1.4511 0.9748 1.4491 0.9722 1.5456 1.5425 1.543 1.5299 1.1128 1.1066 1.546 1.1088 1.1075 1.5397 1.5334 1.5343 1.1051 1.1098 1.5318 1.1095 1.1056 1.5309 1.1091 1.1092 1.5265 1.1111 1.1071 1.5274 1.1087 1.108 1.0981 1.0947 1.0935 1.5273 1.108 1.1084 1.0962 1.0953 1.0957 1.0958 1.0963 1.0956 1.0957 1.0963 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 3 6 1 1 1 4 4 7 3 3 3 5 5 17 4 4 4 6 6 19 2 2 2 5 5 9 3 3 3 10 10 21 3 3 3 11 11 23 6 6 6 13 13 25 7 7 7 14 14 27 8 8 8 15 15 29 6 6 6 31 31 32 9 9 9 16 16 34 10 10 10 38 38 39 11 11 11 41 41 42 13 13 13 44 44 45 1 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 16 16 16 16 16 16 36 37 4 7 8 7 8 8 5 17 18 17 18 18 6 19 20 19 20 20 5 9 12 9 12 12 10 21 22 21 22 22 11 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 110.9674 111.5538 108.9235 103.3357 106.7693 109.9557 113.1833 114.0425 113.6247 109.0749 109.5616 108.7831 110.0497 105.4131 112.3629 109.4579 110.309 109.4846 109.2039 105.8092 109.1767 101.5882 108.0889 114.4189 110.3311 112.6815 113.0156 109.6736 108.4756 110.311 108.7751 106.3494 113.5899 108.4056 109.6999 110.0013 109.973 104.7901 113.828 108.5292 108.6656 110.4015 110.5186 104.453 111.6794 108.8331 110.158 110.1236 109.8516 106.0345 111.6121 109.8055 110.0339 109.5658 109.6627 106.0046 110.3601 111.762 112.4352 107.3522 106.9587 107.7162 111.4104 110.0172 110.0511 109.5853 109.576 106.0579 111.543 111.7788 111.0397 107.4623 107.2767 107.5128 111.1545 111.5812 111.7605 107.3398 107.4536 107.3155 111.2186 111.6336 111.6634 107.4175 107.4515 107.22 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 37 37 37 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 2 5 5 5 12 12 12 2 2 2 5 5 5 9 9 9 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 34 34 34 35 35 35 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 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 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 13 13 13 13 13 13 13 13 13 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 7 8 5 9 12 5 17 18 5 17 18 5 17 18 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 6 19 20 6 19 20 6 19 20 2 9 12 2 9 12 2 9 12 13 25 26 13 25 26 13 25 26 31 32 33 31 32 33 31 32 33 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 16 34 35 16 34 35 16 34 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -50.7535 -167.6295 71.7912 57.3804 178.5862 -62.6581 61.8074 -59.7337 -174.6511 174.3823 52.8412 -62.0762 -56.7877 -178.3287 66.7538 -58.9961 177.4725 61.7095 -175.1417 61.3269 -54.436 56.499 -67.0324 177.2046 176.248 53.6553 -60.2305 -63.9166 173.4906 59.6049 62.7814 -59.8114 -173.6971 -167.1468 -45.2847 70.7452 -45.4432 76.4189 -167.5513 69.5783 -168.5597 -52.5298 52.6355 -60.4105 171.2842 -69.2113 177.7427 49.4373 175.3685 62.3225 -65.9828 -176.2549 60.3827 -52.6381 -58.7801 177.8575 64.8366 68.3271 -55.0353 -168.0562 -52.8319 -172.217 66.497 -172.1428 68.4721 -52.8139 58.6092 -60.7759 177.9381 174.9005 53.1134 -62.7413 -61.9204 176.2925 60.4378 54.3654 -67.4217 176.7236 179.609 -58.6869 57.624 -58.6826 63.0215 179.3324 56.2366 177.9407 -65.7484 -178.5383 -56.7991 59.7109 -56.2008 65.5384 -177.9516 58.8563 -179.4044 -62.8945 -60.74 59.6009 179.6592 60.2997 -179.3594 -59.3011 176.7263 -62.9328 57.1255 179.6329 59.8491 -60.3178 57.7903 -61.9934 177.8396 -58.1685 -177.9522 61.8809 -179.7128 60.326 -59.6881 58.2978 -61.6634 178.3225 -57.6869 -177.6481 62.3378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 276 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 46 46 46 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= 12246 NPrTT= 59766 LenC2= 11179 LenP2D= 35360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.31D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00225 0.00255 0.00307 0.00313 0.00316 0.00347 0.00367 0.00373 0.00401 0.00405 0.00413 0.00520 0.00587 0.00604 0.03186 0.03213 0.03258 0.03308 0.03574 0.03611 0.03612 0.03639 0.03922 0.04205 0.04674 0.04709 0.04737 0.04742 0.04779 0.04847 0.04852 0.04863 0.05422 0.05479 0.05491 0.05492 0.05551 0.05554 0.05566 0.05602 0.06106 0.06443 0.06740 0.06920 0.08207 0.08236 0.08259 0.08539 0.08744 0.08814 0.08854 0.08871 0.12109 0.12134 0.12162 0.12395 0.12455 0.12587 0.12653 0.12675 0.15296 0.15798 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16012 0.16043 0.16082 0.16140 0.16406 0.16731 0.16989 0.17108 0.21772 0.21890 0.21919 0.21971 0.21988 0.22271 0.22680 0.23825 0.28019 0.28153 0.28277 0.28425 0.29015 0.29060 0.29196 0.29382 0.29464 0.29667 0.29717 0.29785 0.31330 0.32352 0.32436 0.32536 0.32631 0.32682 0.32701 0.32755 0.32773 0.32788 0.32816 0.32870 0.32923 0.32930 0.33069 0.33140 0.33232 0.33910 0.34086 0.34096 0.34100 0.34110 0.34152 0.34163 0.34163 0.34200 0.34326 0.34389 0.34748 0.38049 0.39684 0.51573 0.52763 RFO step: Lambda=-6.78388256D-08. 1 2 0.00102502 0.00000069 0.00000048 0.00000003 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 R44 R45 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 A86 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 2.82751 1.87367 2.81940 1.87550 2.94162 2.92698 2.93734 2.91464 2.09157 2.09253 2.94345 2.10253 2.09315 2.92443 2.92036 2.91766 2.09544 2.09423 2.92273 2.09256 2.10072 2.91942 2.09382 2.09101 2.91793 2.08975 2.09489 2.91849 2.09336 2.09480 2.08665 2.08855 2.09337 2.91882 2.09389 2.09552 2.09081 2.09222 2.08951 2.08903 2.09060 2.09112 2.08908 2.09046 2.09071 1.89058 1.89000 1.90864 1.81059 1.88279 1.90422 1.96900 1.98086 2.01330 1.88511 1.89218 1.88905 1.91470 1.86374 1.99479 1.90856 1.93486 1.86868 1.89274 1.85824 1.90917 1.79617 1.89679 1.98213 1.92014 1.95385 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0.00018 0.00014 0.00010 0.00016 0.00012 0.00008 0.00014 0.00013 0.00009 0.00014 0.00011 0.00008 0.00013 2.82753 1.87376 2.81953 1.87557 2.94161 2.92701 2.93740 2.91453 2.09156 2.09247 2.94350 2.10265 2.09310 2.92440 2.92040 2.91766 2.09542 2.09421 2.92268 2.09254 2.10071 2.91943 2.09381 2.09097 2.91800 2.08974 2.09489 2.91859 2.09335 2.09478 2.08658 2.08852 2.09333 2.91893 2.09387 2.09551 2.09079 2.09220 2.08947 2.08899 2.09056 2.09109 2.08904 2.09043 2.09068 1.89053 1.88995 1.90862 1.81066 1.88271 1.90425 1.96895 1.98090 2.01328 1.88506 1.89201 1.88897 1.91482 1.86395 1.99474 1.90858 1.93507 1.86856 1.89275 1.85815 1.90913 1.79629 1.89667 1.98220 1.92014 1.95381 2.01937 1.90127 1.86267 1.91743 1.89696 1.85891 2.02349 1.88651 1.89773 1.90645 1.89351 1.84836 2.02248 1.87394 1.88618 1.90995 1.91321 1.85010 1.95415 1.89452 1.92334 1.91980 1.90263 1.86744 1.95748 1.91243 1.91942 1.90861 1.90617 1.85699 1.92085 1.95113 1.93250 1.89469 1.88814 1.87466 1.95091 1.92275 1.92131 1.90408 1.90384 1.85851 1.93527 1.94155 1.94486 1.87748 1.88105 1.88079 1.94470 1.93699 1.93815 1.88191 1.88151 1.87786 1.94674 1.93582 1.93719 1.88255 1.88250 1.87628 -1.29924 2.95414 0.84801 1.03734 -3.13327 -1.05926 1.06007 -1.05524 -3.06874 3.02952 0.91420 -1.09930 -1.03505 3.13282 1.11932 -1.14319 2.97032 0.96967 3.10712 0.93745 -1.06321 0.89530 -1.27438 3.00815 3.07747 0.93124 -1.06766 -1.09576 3.04119 1.04230 1.08162 -1.06462 -3.06351 -2.94935 -0.85532 1.18831 -0.83615 1.25788 -2.98168 1.19156 -2.99760 -0.95397 1.02202 -0.97356 3.10419 -1.09425 -3.08982 0.98792 -3.09286 1.19475 -1.01069 -3.09048 1.05244 -0.93632 -1.02855 3.11437 1.12561 1.15902 -0.98125 -2.97001 -1.00430 -3.11126 1.08238 -3.09406 1.08217 -1.00738 0.96778 -1.13918 3.05446 3.00209 0.87946 -1.16032 -1.11984 3.04072 1.00095 0.90779 -1.21484 3.02858 -3.13395 -1.01094 1.02442 -0.99822 1.12479 -3.12303 1.00895 3.13197 -1.11586 -3.11837 -0.99834 1.04610 -0.99721 1.12281 -3.11594 1.02485 -3.13831 -1.09387 -1.05707 1.03155 3.13080 1.05096 3.13958 -1.04436 3.09346 -1.10111 0.99814 3.13660 1.03914 -1.04885 1.01139 -1.08606 3.10914 -1.01422 -3.11168 1.08352 -3.13902 1.04531 -1.03929 1.01339 -1.08547 3.11311 -1.01023 -3.10909 1.08950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000011 0.004657 0.001025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.710896e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 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 15 16 16 16 3 36 6 37 4 7 8 5 17 18 6 19 20 9 12 10 21 22 11 23 24 13 25 26 14 27 28 15 29 30 31 32 33 16 34 35 38 39 40 41 42 43 44 45 46 1.4963 0.9915 1.492 0.9925 1.5566 1.5489 1.5544 1.5424 1.1068 1.1073 1.5576 1.1126 1.1076 1.5475 1.5454 1.544 1.1089 1.1082 1.5466 1.1073 1.1117 1.5449 1.108 1.1065 1.5441 1.1058 1.1086 1.5444 1.1078 1.1085 1.1042 1.1052 1.1078 1.5446 1.108 1.1089 1.1064 1.1072 1.1057 1.1055 1.1063 1.1066 1.1055 1.1062 1.1064 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 3 6 1 1 1 4 4 7 3 3 3 5 5 17 4 4 4 6 6 19 2 2 2 5 5 9 3 3 3 10 10 21 3 3 3 11 11 23 6 6 6 13 13 25 7 7 7 14 14 27 8 8 8 15 15 29 6 6 6 31 31 32 9 9 9 16 16 34 10 10 10 38 38 39 11 11 11 41 41 42 13 13 13 44 44 45 1 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 16 16 16 16 16 16 36 37 4 7 8 7 8 8 5 17 18 17 18 18 6 19 20 19 20 20 5 9 12 9 12 12 10 21 22 21 22 22 11 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 16 34 35 34 35 35 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 108.3223 108.2893 109.357 103.7394 107.8759 109.1036 112.8153 113.4948 115.3536 108.0091 108.4137 108.2345 109.7043 106.7846 114.2928 109.3524 110.8594 107.0675 108.4461 106.4693 109.3876 102.9132 108.6778 113.5677 110.0157 111.9473 115.7045 108.9331 106.7223 109.8566 108.6914 106.5077 115.9388 108.092 108.7318 109.2279 108.4925 105.8999 115.8921 107.365 108.0678 109.4375 109.6125 105.9963 111.966 108.5458 110.1992 109.9995 109.0163 106.9899 112.162 109.5701 109.9704 109.3571 109.218 106.3943 110.0618 111.7962 110.7309 108.5445 108.1821 107.4062 111.7819 110.1636 110.0798 109.0969 109.0854 106.482 110.8864 111.2448 111.4325 107.5709 107.773 107.7587 111.4248 110.985 111.0518 107.8205 107.799 107.5915 111.541 110.9179 110.998 107.8582 107.8554 107.5006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 36 36 36 37 37 37 1 1 1 7 7 7 8 8 8 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 2 2 2 5 5 5 12 12 12 2 2 2 5 5 5 9 9 9 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 34 34 34 35 35 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 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 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 13 13 13 13 13 13 13 13 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 7 8 5 9 12 5 17 18 5 17 18 5 17 18 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 6 19 20 6 19 20 6 19 20 2 9 12 2 9 12 2 9 12 13 25 26 13 25 26 13 25 26 31 32 33 31 32 33 31 32 33 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 16 34 35 16 34 35 16 34 35 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -74.466 169.2385 48.569 59.5755 -179.3903 -60.5562 60.7711 -60.4365 -175.7941 173.6065 52.399 -62.9586 -59.2787 179.5138 64.1561 -65.5211 170.1703 55.5427 178.0052 53.6965 -60.931 51.2771 -73.0315 172.341 176.312 53.3438 -61.1824 -62.7903 174.2415 59.7153 61.9615 -61.0067 -175.5329 -168.9978 -49.0095 68.0804 -47.9124 72.076 -170.8341 68.2515 -171.7601 -54.6702 58.4941 -55.8351 177.8029 -62.7643 -177.0934 56.5446 -177.2854 68.3854 -57.9766 -176.9757 60.3838 -53.5528 -58.8391 178.5204 64.5839 66.4976 -56.1429 -170.0795 -57.5098 -178.2198 62.0553 -177.251 62.039 -57.6859 55.4789 -65.2311 175.044 172.0515 50.4305 -66.431 -64.1207 174.2584 57.3969 52.0537 -69.5672 173.5713 -179.5795 -57.9356 58.6732 -57.2095 64.4344 -178.9568 57.7887 179.4326 -63.9586 -178.6704 -57.1996 59.9316 -57.1295 64.3413 -178.5275 58.7178 -179.8115 -62.6803 -60.5798 59.092 179.3685 60.2018 179.8737 -59.8499 177.2245 -63.1037 57.1728 179.7047 59.5315 -60.1041 57.939 -62.2342 178.1301 -58.1187 -178.2919 62.0725 -179.8595 59.8869 -59.5549 58.0556 -62.198 178.3602 -57.8883 -178.1419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,10,11,9,7,8,5,4,6,3,2,1/E:(2,3)(6,7)(9,10)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s3;s3;s6;s7;s8;s6;s9;s10;s11;s13;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.373586 0.000000 1.451058 4.235747 0.000000 2.439096 2.881945 1.545616 0.000000 2.990652 2.441642 2.573833 1.529868 0.000000 4.299978 1.449089 3.935816 2.555429 1.545962 0.000000 2.348888 5.083351 1.542465 2.528924 3.914267 5.062921 0.000000 2.403833 5.264631 1.543004 2.578280 3.074101 4.575958 2.588316 0.000000 5.338644 2.316641 4.608585 3.106608 2.593962 1.539676 5.498500 5.157724 0.000000 2.840667 6.451863 2.565898 3.914261 5.130374 6.416361 1.534291 3.075962 6.964582 0.000000 3.797650 5.867996 2.572738 3.142889 3.741558 5.034522 3.146274 1.531791 5.170897 3.730531 0.000000 5.185520 2.414785 5.073545 3.894994 2.527602 1.533441 6.363620 5.484687 2.557908 7.601023 6.037503 0.000000 5.932318 3.733925 5.018079 3.730272 3.118276 2.572664 5.992781 5.120243 1.530865 7.369252 4.805122 3.171570 0.000000 4.193298 7.424403 3.916207 5.054819 6.413496 7.563305 2.532753 4.524926 7.973670 1.526545 4.920725 8.847192 8.453531 0.000000 4.931819 7.103833 3.922490 4.532481 4.811569 6.092147 4.547161 2.530362 6.210832 4.819150 1.527377 6.856348 5.540516 5.986756 0.000000 7.196026 4.836544 6.132862 4.857243 4.537813 3.918638 6.870107 6.226758 2.526485 8.272424 5.613292 4.535616 1.527280 9.198513 6.276250 0.000000 2.683038 2.403390 2.179754 1.112768 2.162184 2.678194 2.701620 3.526166 3.252549 4.126603 4.147271 4.079773 4.249117 5.056171 5.589917 5.278994 0.000000 3.393789 3.350449 2.181462 1.106583 2.173893 2.885252 2.781992 2.880978 2.854839 4.235084 2.865129 4.309983 3.248951 5.228307 4.275319 4.124085 1.765592 0.000000 2.562043 2.769698 2.712663 2.167994 1.108841 2.182453 4.137398 3.213177 3.535721 5.139292 4.245215 2.683489 4.111111 6.491204 5.215266 5.579279 2.604255 3.081598 0.000000 3.527048 3.393336 2.921191 2.177865 1.107470 2.177801 4.330440 2.842018 2.860611 5.439064 3.263899 2.811692 2.797472 6.793783 4.071826 4.235481 3.080589 2.471120 1.767802 0.000000 3.327299 5.383609 2.179030 2.776005 4.232497 5.264185 1.105099 2.896854 5.388651 2.179998 2.877815 6.655635 5.737327 2.803890 4.301685 6.402944 3.038117 2.570279 4.702534 4.512962 0.000000 2.580790 4.732812 2.166950 2.702628 4.116065 5.028163 1.109756 3.524328 5.494184 2.163711 4.151994 6.371795 6.247021 2.721858 5.601231 7.103230 2.399081 3.059671 4.294969 4.768315 1.772920 0.000000 2.578780 6.171019 2.166293 3.515383 4.045540 5.576248 2.821395 1.109469 6.244086 2.708455 2.177128 6.417184 6.223302 4.167629 2.772042 7.320439 4.329877 3.889423 3.976371 3.855890 3.272280 3.804581 0.000000 2.650823 5.099698 2.180211 2.824358 2.723184 4.231488 3.529164 1.105594 4.975424 4.048492 2.173861 4.865987 4.845907 5.541669 2.750789 6.100027 3.823483 3.263004 2.695409 2.276517 3.904904 4.331917 1.754856 0.000000 6.243476 2.532199 5.618912 4.089160 3.528937 2.164756 6.452450 6.244719 1.109137 7.940175 6.276581 2.751351 2.181174 8.888292 7.298973 2.753852 4.036327 3.879488 4.336798 3.859312 6.349891 6.326628 7.321644 6.031333 0.000000 5.168383 2.467062 4.301002 2.795964 2.871905 2.166564 4.907608 5.031752 1.109177 6.425819 4.951164 3.492173 2.182695 7.280535 6.153447 2.776582 2.769046 2.327338 3.868795 3.283456 4.680255 4.818634 6.095081 5.090418 1.753440 0.000000 2.423823 6.457251 2.749432 4.158762 5.178025 6.491489 2.165461 3.310923 7.263180 1.111099 4.324760 7.538858 7.759022 2.175312 5.330441 8.805761 4.300641 4.728198 4.948617 5.561828 3.088354 2.534673 2.797595 4.079960 8.209180 6.831829 0.000000 3.291761 7.013100 2.844092 4.278368 5.365463 6.758925 2.179553 2.756150 7.254740 1.107103 3.215402 7.876199 7.435722 2.168834 4.040862 8.318037 4.736827 4.486712 5.407687 5.450988 2.525604 3.087230 2.153434 3.752155 8.294075 6.789333 1.771939 0.000000 4.103268 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3.928818 4.313125 1.770999 0.000000 6.323466 2.569924 5.647173 4.105378 3.525652 2.155476 6.451637 6.268413 1.108004 7.965034 6.298114 2.741356 2.180279 8.878315 7.358741 2.775998 4.076011 3.889543 4.308738 3.873288 6.223061 6.381530 7.346521 6.050441 0.000000 5.198575 2.520024 4.295509 2.780551 2.858914 2.163657 4.864040 5.042166 1.106512 6.389196 4.995256 3.496342 2.181427 7.212040 6.246764 2.790775 2.740516 2.337637 3.822931 3.332702 4.523172 4.827807 6.098452 5.099914 1.768548 0.000000 2.593586 6.754169 2.788328 4.237563 5.315141 6.677022 2.166290 3.258586 7.339613 1.105849 4.233572 7.772531 7.755288 2.185214 5.203655 8.743116 4.407426 4.736330 5.165421 5.640919 3.086467 2.549317 2.701793 4.080197 8.323015 6.867313 0.000000 3.535953 7.222994 2.936213 4.316146 5.491184 6.872173 2.189679 2.826496 7.226022 1.108570 3.152972 8.028639 7.328441 2.174554 3.991061 8.122921 4.758097 4.417499 5.651882 5.561880 2.511245 3.092251 2.298707 3.870664 8.280574 6.715709 1.779961 0.000000 4.201097 6.501702 2.870838 3.553727 4.528663 5.746217 2.852420 2.183345 5.699691 3.188998 1.107757 6.861698 5.367898 4.215010 2.178628 5.975825 4.368237 3.110095 5.119738 4.251192 2.401994 3.911053 2.539675 3.091244 6.783487 5.294530 3.951208 2.567509 0.000000 4.249874 5.441249 2.883004 2.861098 3.364306 4.414183 3.559777 2.189067 4.270463 4.417316 1.108519 5.388190 3.718331 5.598066 2.177393 4.463984 3.870086 2.274796 4.157865 2.847241 3.168688 4.438757 3.098497 2.533973 5.354129 4.108456 4.998837 4.041240 1.774575 0.000000 6.281894 2.695919 6.091660 4.774204 3.505496 2.185916 7.277351 6.575006 2.776970 8.657719 7.016098 1.104207 3.518161 9.800758 7.874749 4.657856 4.846694 5.055389 3.717112 3.770976 7.394192 7.214123 7.546075 5.988838 2.492996 3.736545 8.714290 8.982373 7.763759 6.259347 0.000000 5.680430 3.445633 5.372341 4.282035 2.825108 2.208642 6.737580 5.456456 2.881173 7.986348 5.819438 1.105214 2.942778 9.287224 6.437804 4.344456 4.755409 4.520631 3.104653 2.570218 6.857743 6.938843 6.409335 4.708561 3.175183 3.904602 8.039591 8.115019 6.714940 5.114722 1.793610 0.000000 5.073966 2.744512 5.208136 4.217579 2.774584 2.197123 6.553873 5.633424 3.525149 7.765214 6.401932 1.107765 4.223014 9.023952 7.208685 5.652907 4.391847 4.827662 2.477007 3.072008 6.911383 6.532271 6.460680 4.919751 3.737620 4.331254 7.629392 8.094617 7.226147 5.886519 1.791589 1.783574 0.000000 6.463271 4.193929 5.621184 4.392153 3.493813 2.867887 6.713179 5.576754 2.189645 8.036431 5.321328 2.868041 1.108036 9.198571 5.912073 2.175616 4.967999 4.039934 4.349600 3.043269 6.455014 7.047121 6.651371 5.114547 2.549895 3.101366 8.393723 8.024221 6.067659 4.328919 3.128231 2.309986 3.892663 0.000000 5.381479 4.171040 4.271111 3.196881 2.838136 2.887413 5.208556 4.164362 2.189217 6.481801 3.695274 3.615355 1.108899 7.602464 4.461846 2.176105 3.951045 2.580562 3.889285 2.341839 4.834650 5.680080 5.253454 3.964181 3.100978 2.539874 6.960381 6.401096 4.340658 2.641523 4.201142 3.263069 4.486741 1.776119 0.000000 0.991504 4.497081 2.038284 2.775417 2.823774 4.208663 3.265938 2.540306 5.366617 3.832254 4.041114 4.870113 5.878671 5.222346 4.980647 7.248009 3.169024 3.763014 2.168709 3.183707 4.147863 3.491578 2.740681 2.351493 6.267715 5.365461 3.361789 4.193687 4.578764 4.356186 5.879436 5.138659 4.495868 6.179770 5.280461 0.000000 4.214924 0.992469 4.404200 3.284615 2.651242 2.034770 5.320587 5.466672 3.259635 6.649746 6.322180 2.637658 4.602071 7.618714 7.541288 5.816936 2.811170 4.012900 2.456427 3.643406 5.700899 4.925736 6.265231 5.202176 3.480631 3.449905 6.578577 7.264606 6.824175 5.862772 2.969715 3.663646 2.489990 4.856269 4.845550 4.097202 0.000000 4.354122 7.363697 4.237682 5.194071 6.597359 7.632972 2.827611 5.143101 7.996242 2.196943 5.690054 8.979448 8.606768 1.106411 6.884060 9.296445 4.933587 5.437956 6.654009 7.144716 3.234122 2.538447 4.898581 6.108860 8.851147 7.224202 2.539332 3.101646 5.028305 6.217921 9.746027 9.420605 8.982211 9.457901 7.955503 5.320534 7.337150 0.000000 4.962027 7.759803 4.316193 5.226814 6.711337 7.769721 2.821660 4.868989 7.852098 2.202042 4.922869 9.170431 8.186317 1.107157 6.012157 8.674304 5.214346 5.126137 7.014883 7.056435 2.654738 3.055330 4.687910 5.959090 8.769458 7.037341 3.112556 2.550438 4.016228 5.452941 9.951983 9.455097 9.352874 9.096122 7.436324 5.871508 7.926124 1.785930 0.000000 5.008648 8.605365 4.806842 6.049614 7.392788 8.623951 3.526471 5.202606 8.972387 2.203322 5.584434 9.898554 9.328438 1.105722 6.455422 10.009885 6.082167 6.205527 7.454225 7.712807 3.844588 3.760274 4.660284 6.217518 9.929232 8.273738 2.544943 2.514232 4.828673 6.349391 10.767620 10.174132 9.899099 10.132021 8.516680 5.857632 8.581411 1.787074 1.787514 0.000000 5.990048 7.903100 4.820886 5.274635 5.650589 6.769243 5.270943 3.530991 6.612392 5.478092 2.203293 7.489850 5.719895 6.563292 1.105467 6.208214 6.294866 4.775869 6.259573 4.896334 4.892558 6.333179 3.800029 3.795071 7.651058 6.541320 6.034790 4.631856 2.523975 2.523331 8.394419 6.969845 7.922450 6.095276 4.630786 6.003047 8.258144 7.461208 6.370057 6.977691 0.000000 5.135993 8.010856 4.289772 5.209737 5.627727 7.006478 4.757744 2.826463 7.218150 4.583068 2.198368 7.705080 6.607315 5.792607 1.106298 7.388196 6.199128 5.052124 5.946324 4.981695 4.727194 5.849799 2.588267 3.136202 8.310960 7.139822 4.896083 3.651601 2.545423 3.104717 8.723604 7.285938 7.898705 6.949041 5.504939 5.118623 8.162949 6.714751 5.870837 6.035247 1.787317 0.000000 5.177036 7.171406 4.298452 4.761438 4.735790 5.955932 5.215421 2.832121 6.144792 5.514429 2.199423 6.419488 5.345122 6.870993 1.106574 6.220412 5.856498 4.582056 5.136822 3.846372 5.161466 6.217162 3.143086 2.586705 7.183886 6.304560 5.780447 4.810248 3.106141 2.543783 7.407797 5.834592 6.687459 5.486137 4.285330 4.920420 7.373122 7.651719 6.939138 7.316448 1.787295 1.785602 0.000000 7.844411 5.902113 6.643410 5.518920 5.252377 4.813152 7.323326 6.501549 3.526329 8.588926 5.667992 5.269867 2.204928 9.513829 6.155555 1.105494 6.074425 4.695373 6.301517 4.811841 6.696544 7.754363 7.549914 6.376864 3.797734 3.808127 9.222253 8.436335 6.101226 4.574224 5.405131 4.827044 6.323516 2.522752 2.521936 7.796316 6.749428 9.889734 9.122201 10.439219 5.899658 7.257114 6.021018 0.000000 7.979829 5.050849 6.939314 5.553969 5.194305 4.271847 7.604351 7.161309 2.820015 9.030236 6.621369 4.696099 2.197614 9.885416 7.384895 1.106222 5.819030 4.872659 6.189273 5.074114 7.055952 7.789567 8.261106 7.018605 2.581748 3.152160 9.604889 9.091976 7.030331 5.520198 4.509381 4.550333 5.800992 2.540510 3.103260 7.955974 5.971384 10.069187 9.537992 10.899099 7.304250 8.461973 7.247191 1.787707 0.000000 7.128281 5.030604 5.894394 4.662008 4.776561 4.284842 6.309179 6.122161 2.818668 7.673057 5.397469 5.188908 2.198729 8.413023 6.281218 1.106355 4.974079 3.746475 5.874073 4.686694 5.604162 6.571986 7.179795 6.228276 3.127767 2.596753 8.375723 7.691181 5.602005 4.321086 5.313489 5.104209 6.217604 3.103472 2.543467 7.277113 5.961801 8.665819 7.962457 9.408966 6.132128 7.319307 6.385093 1.787782 1.784328 0.000000 0.6011603 0.2542668 0.2201083 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= 215 215 215 215 215 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 12246 NPrTT= 59766 LenC2= 11156 LenP2D= 35184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.41D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -700.446441630354 -700.594439358890 -0.147997728536 -700.962702859260 -0.368263500370 -700.970656396406 -0.007953537146 -700.976066700257 -0.005410303850 -700.976141288701 -0.000074588444 -700.976146563326 -0.000005274625 -700.976426235338 -0.000279672013 -700.976426713265 -0.000000477927 -700.976426764638 -0.000000051373 -700.976426885302 -0.000000120664 -700.976426886954 -0.000000001651 -700.976426887077 -0.000000000123 -700.976426887095 -0.000000000018 -700.976426887 14 6.978317138483e+02 -4.114001386282e+03 1.473866849452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063507. IVT= 166482 IEndB= 166482 NGot= 939524096 MDV= 643857410 LenX= 643857410 LenY= 643808569 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.21119340e-01 4.94834468e-01 6.11905401e-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 43 44 45 46 8 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 1 1 1 1 0.015581587 -0.022992654 0.003076395 -0.002993119 -0.012110870 -0.023459700 -0.003225741 0.002753396 -0.005816001 0.001837156 0.001577337 -0.007866208 -0.001250390 0.010263145 -0.002199641 -0.003177174 -0.001054494 0.006125262 -0.000531328 0.001328528 0.000304933 0.004495239 0.001270018 -0.003302582 0.001437724 0.001882607 -0.000065681 0.001009565 -0.002657962 0.005365866 0.000067169 0.001570938 -0.001932787 -0.007666528 0.004692382 -0.001377329 0.000141267 0.001036108 0.002290610 0.004461820 -0.000247495 0.000610868 0.000243139 0.005439698 -0.001460862 -0.001311470 0.005035038 0.000047072 0.001725632 0.002254196 0.003457721 0.000182578 0.000981535 0.000793531 -0.004260219 -0.003474318 0.001537029 -0.000435791 -0.001078455 0.000844861 0.000013011 0.001912183 -0.001190880 -0.001230885 0.000610546 0.002167211 -0.001382678 0.000165266 -0.001652262 -0.003199099 0.000026800 0.000547046 -0.000194217 -0.000161793 0.003180743 0.000761459 0.000832568 0.002550254 -0.001104457 0.002388044 -0.002781884 0.000989408 0.001105368 -0.001120865 -0.000240809 0.000029302 0.000879511 -0.000567836 0.000545246 0.000239305 -0.003328267 -0.001126737 -0.003511655 -0.000739930 0.005564845 0.004651705 0.005657738 -0.005025860 0.005365082 -0.000528568 0.000572312 -0.000395161 0.000135019 0.000621905 -0.000801834 -0.009132998 -0.000068417 0.009135064 0.005648548 -0.011667936 0.011780081 -0.001933431 -0.005810771 -0.002730295 -0.000858429 0.005642290 -0.005148846 0.006703611 -0.000016797 0.001791913 -0.000609294 0.006363371 -0.002569467 0.005992130 -0.001034395 0.002477474 -0.005159515 -0.000992770 0.004879748 -0.001021654 0.006615512 0.001447416 -0.005611952 -0.002965609 -0.001398071 0.004611979 -0.000593148 -0.004764689 0.023459700 0.004820315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -700.985527738671 -700.985534476286 -0.000006737615 -700.985534464840 0.000000011446 -700.985534516255 -0.000000051415 -700.985534518833 -0.000000002578 -700.985534519348 -0.000000000515 -700.985534519344 0.000000000004 -700.985534519 7 6.971765427667e+02 -4.085047851882e+03 1.459827826813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063507. IVT= 166482 IEndB= 166482 NGot= 939524096 MDV= 643857410 LenX= 643857410 LenY= 643808569 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13238 0.85939 0.94361 0.94019 1.25216 1.12768 1.04741 0.47413 0.42277 0.27420 1.13238 0.85940 0.94541 0.93374 1.32568 0.96869 1.13317 0.52003 0.23776 0.39964 1.17455 0.81381 0.73931 0.53358 0.89465 0.75173 0.82967 0.00054 -0.06649 -0.05009 1.17427 0.81410 0.71897 0.65457 0.85245 0.93352 0.88327 0.04794 0.23019 0.13672 1.17430 0.81411 0.71945 0.65641 0.86436 0.91158 0.88383 0.07217 0.24048 0.16757 1.17455 0.81389 0.74261 0.49570 0.88442 0.73497 0.85505 -0.01349 -0.02045 0.02656 1.17429 0.81412 0.72425 0.64055 0.86275 0.92505 0.87481 0.05231 0.21671 0.14008 1.17429 0.81415 0.72013 0.68510 0.92468 0.86002 0.87756 0.18495 0.08006 0.19220 1.17429 0.81415 0.72418 0.64317 0.92616 0.85943 0.87925 0.20402 0.04617 0.15306 1.17428 0.81426 0.72212 0.61738 0.85066 0.91938 0.88869 0.06978 0.19961 0.13161 1.17429 0.81427 0.72378 0.61656 0.91848 0.85079 0.88568 0.20543 0.04833 0.14542 1.17425 0.81424 0.72525 0.70156 0.90007 0.91622 0.89437 0.19673 0.24527 0.18893 1.17429 0.81428 0.72324 0.61428 0.91203 0.85901 0.88322 0.19042 0.07831 0.13628 1.17426 0.81434 0.72395 0.69360 0.89868 0.91429 0.88532 0.19521 0.23239 0.17447 1.17426 0.81435 0.72397 0.69282 0.91653 0.88985 0.89324 0.22992 0.17423 0.18556 1.17426 0.81435 0.72438 0.69058 0.91274 0.90218 0.88449 0.22447 0.19756 0.16815 0.50866 0.25402 0.51495 0.28134 0.51369 0.30970 0.51500 0.26757 0.51363 0.29315 0.51132 0.27800 0.51279 0.25942 0.51476 0.29770 0.51191 0.28009 0.51346 0.25772 0.51165 0.24943 0.51654 0.28989 0.51500 0.26857 0.51576 0.27977 0.50885 0.25453 0.51039 0.27506 0.51054 0.28840 0.51561 0.27836 0.51632 0.28128 0.49202 0.18854 0.49041 0.18411 0.51081 0.27499 0.51120 0.28418 0.51148 0.27351 0.51103 0.27031 0.51056 0.27648 0.51087 0.28133 0.51124 0.27330 0.51068 0.27595 0.51066 0.27695 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 43 44 45 46 O 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 H H H H -0.473926 -0.455894 0.378748 -0.445996 -0.504257 0.306184 -0.424933 -0.513138 -0.423884 -0.387772 -0.383023 -0.756895 -0.385358 -0.706523 -0.694729 -0.693173 0.237322 0.203711 0.176607 0.217432 0.193217 0.210682 0.227795 0.187546 0.208005 0.228819 0.238927 0.193570 0.216426 0.204470 0.236625 0.214548 0.201056 0.206025 0.202406 0.319440 0.325479 0.214199 0.204622 0.215012 0.218664 0.212956 0.207799 0.215453 0.213369 0.212385 0.00000 -3.32073940e-01 7.39250172e-01 7.69755160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8440 1.8790 1.9565 2.8409 -107.3989 -105.9931 -102.3335 1.7004 -4.8004 -4.6905 -2.1571 -0.7513 2.9084 1.7004 -4.8004 -4.6905 -13.6768 -32.0007 14.2897 -6.2605 9.3736 8.9925 1.7930 -11.7196 11.7691 13.1455 -4939.1423 -1648.4336 -905.4275 -3.0858 -27.3299 24.5531 -63.4602 -29.6433 -53.2623 -1148.4483 -1004.5148 -439.9599 -21.9004 -59.2068 -9.0951 0 -700.9855345 6.271E-9 2.244E-5 -1.6037315,-0.5585556,2.1622871,1.2641975,-3.5689793,-3.4872486 C01 [X(C14H30O2)] -0.3320739 0.7392502 0.7697552 @ 0.000009119 -0.000037126 0.000015663 -0.000027863 -0.000075462 -0.000032896 -0.000007322 0.000047373 -0.000045156 -0.000040379 0.000007905 0.000002191 0.000041263 0.000027749 -0.000029973 0.000000722 0.000116727 0.000006979 -0.000004567 0.000010318 -0.000026004 0.000004102 0.000005098 0.000037702 0.000008737 -0.000039858 -0.000044892 -0.000010530 -0.000001364 0.000038098 -0.000016219 -0.000044700 -0.000030711 -0.000050404 0.000006451 -0.000000193 0.000009656 -0.000014669 0.000056535 0.000036016 -0.000004605 -0.000022289 0.000009462 0.000043798 0.000047625 -0.000016265 0.000044810 -0.000041218 0.000004453 -0.000001751 0.000009175 0.000017492 -0.000000037 0.000010925 -0.000004307 -0.000020833 0.000009764 -0.000005115 -0.000021459 0.000007360 0.000004822 -0.000004095 0.000005815 0.000007826 0.000010844 -0.000002780 -0.000012209 -0.000012259 0.000000901 0.000001207 0.000000143 -0.000005043 0.000005706 0.000014943 -0.000005241 0.000001481 0.000007187 0.000006197 -0.000000285 -0.000006889 -0.000003231 0.000002023 -0.000001049 -0.000009069 -0.000000072 0.000003625 0.000013940 0.000003442 0.000003499 0.000010603 0.000024538 -0.000002780 -0.000006159 0.000015104 -0.000009305 -0.000012525 -0.000006533 0.000003331 -0.000033076 -0.000001854 -0.000000973 -0.000005953 -0.000004235 0.000002191 -0.000005687 -0.000019797 -0.000010731 0.000018217 0.000021803 -0.000007070 -0.000009752 -0.000002278 0.000016576 0.000010663 0.000003320 -0.000003517 0.000019555 -0.000015318 0.000000018 0.000005927 -0.000000313 -0.000022212 0.000016649 -0.000016311 -0.000013320 0.000002611 0.000005680 -0.000013501 -0.000004200 0.000006685 -0.000012180 0.000001550 0.000017497 0.000006778 0.000005400 0.000000021 0.000002378 0.000016006 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,10,11,9,7,8,5,4,6,3,2,1/E:(2,3)(6,7)(9,10)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s3;s3;s6;s7;s8;s6;s9;s10;s11;s13;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000251167 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,9,7,8,5,4,6,3,2,1/E:(2,3)(6,7)(9,10)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s3;s3;s6;s7;s8;s6;s9;s10;s11;s13;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5457.inp" -scrdir="/scratch/" chk=000251167-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 000251167 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 16 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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| 0.000303 0.000074 0.114436 0.025583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.367674e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1227.0579285559 220 504 220 65 65 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 46 46 46 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 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,10,11,9,7,8,5,4,6,3,2,1/E:(2,3)(6,7)(9,10)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s3;s3;s6;s7;s8;s6;s9;s10;s11;s13;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.523527 0.000000 1.496256 4.379664 0.000000 2.491164 3.018476 1.556636 0.000000 3.061770 2.488964 2.618803 1.542359 0.000000 4.407987 1.491960 4.004492 2.604168 1.557606 0.000000 2.395559 5.222043 1.548891 2.529891 3.944551 5.113960 0.000000 2.466307 5.411236 1.554376 2.591459 3.147449 4.650423 2.595144 0.000000 5.404011 2.377557 4.622573 3.106402 2.597802 1.547541 5.477098 5.177522 0.000000 2.999544 6.662518 2.618649 3.953609 5.227088 6.528916 1.543956 3.088991 6.965433 0.000000 3.892591 6.040148 2.628935 3.194146 3.832818 5.113016 3.195012 1.546640 5.195253 3.701980 0.000000 5.328670 2.467982 5.150627 3.945697 2.542078 1.545389 6.433723 5.544906 2.563361 7.750802 6.065115 0.000000 5.997785 3.822812 5.007658 3.708566 3.163876 2.620986 5.926211 5.113269 1.544889 7.300445 4.767597 3.199364 0.000000 4.310019 7.589600 3.969864 5.082583 6.487938 7.643920 2.559605 4.576899 7.944188 1.544104 4.960016 8.970826 8.361645 0.000000 5.025405 7.293938 3.986127 4.604459 4.934470 6.200649 4.604197 2.565029 6.281828 4.788186 1.544400 6.899321 5.567482 6.033073 0.000000 7.249804 4.924314 6.110731 4.833903 4.593153 3.974091 6.769486 6.213661 2.557988 8.137782 5.570760 4.580166 1.544572 9.028569 6.309795 0.000000 2.714666 2.567078 2.171055 1.106812 2.161534 2.741946 2.675382 3.526276 3.261046 4.158111 4.184448 4.176939 4.232564 5.054652 5.647865 5.246901 0.000000 3.438929 3.501929 2.176746 1.107320 2.180988 2.922539 2.769820 2.853074 2.845257 4.208860 2.874746 4.321409 3.175442 5.213201 4.312469 4.057284 1.777366 0.000000 2.650517 2.720933 2.790636 2.180390 1.112613 2.163635 4.193669 3.362844 3.524396 5.310338 4.399737 2.712925 4.181075 6.619420 5.409218 5.651549 2.573637 3.094080 0.000000 3.567104 3.437292 2.956409 2.195991 1.107645 2.178258 4.369214 2.905509 2.898781 5.516871 3.367274 2.744727 2.892532 6.874571 4.208925 4.361790 3.088250 2.499353 1.778636 0.000000 3.367893 5.409723 2.177881 2.698922 4.194159 5.210114 1.108860 2.941438 5.251749 2.185501 2.980863 6.614682 5.563062 2.841748 4.435966 6.187550 2.903889 2.475221 4.699532 4.522752 0.000000 2.536864 4.883081 2.148255 2.724733 4.134222 5.096030 1.108218 3.513524 5.519966 2.169938 4.220032 6.463551 6.234423 2.727246 5.668119 7.069434 2.401748 3.116880 4.288112 4.796993 1.776532 0.000000 2.627551 6.317599 2.170553 3.525813 4.116698 5.654048 2.829349 1.107335 6.263017 2.732728 2.178607 6.492512 6.216363 4.241749 2.781855 7.300355 4.326258 3.860787 4.131021 3.910256 3.348748 3.772959 0.000000 2.703871 5.219583 2.182126 2.822883 2.784877 4.293460 3.535964 1.111654 4.995936 4.095165 2.172221 4.911305 4.861756 5.613096 2.776528 6.121905 3.819657 3.221296 2.855106 2.307696 3.928818 4.313125 1.770999 0.000000 6.323466 2.569924 5.647173 4.105378 3.525652 2.155476 6.451638 6.268414 1.108004 7.965034 6.298114 2.741356 2.180279 8.878314 7.358741 2.775998 4.076011 3.889542 4.308738 3.873289 6.223061 6.381529 7.346521 6.050442 0.000000 5.198575 2.520024 4.295509 2.780551 2.858914 2.163658 4.864040 5.042167 1.106513 6.389196 4.995257 3.496342 2.181427 7.212039 6.246764 2.790776 2.740515 2.337637 3.822932 3.332703 4.523172 4.827806 6.098452 5.099914 1.768548 0.000000 2.593586 6.754169 2.788328 4.237563 5.315141 6.677023 2.166290 3.258586 7.339613 1.105848 4.233572 7.772530 7.755289 2.185214 5.203654 8.743117 4.407427 4.736331 5.165421 5.640920 3.086467 2.549318 2.701793 4.080197 8.323015 6.867313 0.000000 3.535952 7.222993 2.936213 4.316145 5.491184 6.872173 2.189679 2.826495 7.226021 1.108570 3.152971 8.028638 7.328441 2.174554 3.991060 8.122921 4.758097 4.417499 5.651881 5.561879 2.511245 3.092250 2.298707 3.870663 8.280573 6.715709 1.779960 0.000000 4.201097 6.501703 2.870839 3.553727 4.528664 5.746218 2.852420 2.183346 5.699691 3.188998 1.107758 6.861698 5.367899 4.215009 2.178628 5.975825 4.368237 3.110095 5.119738 4.251193 2.401993 3.911052 2.539675 3.091244 6.783487 5.294530 3.951207 2.567509 0.000000 4.249874 5.441249 2.883004 2.861097 3.364306 4.414183 3.559777 2.189067 4.270462 4.417317 1.108519 5.388189 3.718331 5.598065 2.177393 4.463984 3.870085 2.274796 4.157864 2.847241 3.168688 4.438756 3.098497 2.533972 5.354128 4.108455 4.998837 4.041240 1.774576 0.000000 6.281894 2.695919 6.091660 4.774205 3.505496 2.185916 7.277352 6.575006 2.776970 8.657719 7.016099 1.104208 3.518161 9.800758 7.874749 4.657856 4.846694 5.055389 3.717113 3.770976 7.394193 7.214123 7.546075 5.988839 2.492997 3.736546 8.714291 8.982372 7.763759 6.259347 0.000000 5.680430 3.445633 5.372341 4.282036 2.825107 2.208642 6.737580 5.456457 2.881173 7.986348 5.819439 1.105213 2.942779 9.287224 6.437804 4.344457 4.755408 4.520631 3.104652 2.570218 6.857743 6.938842 6.409335 4.708561 3.175184 3.904603 8.039591 8.115018 6.714941 5.114722 1.793610 0.000000 5.073967 2.744511 5.208136 4.217579 2.774584 2.197123 6.553874 5.633425 3.525148 7.765213 6.401933 1.107765 4.223014 9.023952 7.208685 5.652907 4.391847 4.827661 2.477008 3.072008 6.911383 6.532271 6.460680 4.919752 3.737620 4.331254 7.629392 8.094617 7.226148 5.886519 1.791588 1.783574 0.000000 6.463272 4.193929 5.621184 4.392153 3.493813 2.867887 6.713179 5.576755 2.189644 8.036431 5.321329 2.868041 1.108036 9.198571 5.912074 2.175616 4.967999 4.039934 4.349600 3.043270 6.455015 7.047120 6.651371 5.114548 2.549895 3.101366 8.393723 8.024221 6.067660 4.328919 3.128232 2.309987 3.892663 0.000000 5.381480 4.171039 4.271111 3.196881 2.838136 2.887413 5.208556 4.164362 2.189217 6.481801 3.695274 3.615354 1.108899 7.602464 4.461846 2.176105 3.951044 2.580562 3.889285 2.341840 4.834650 5.680080 5.253454 3.964182 3.100977 2.539874 6.960381 6.401095 4.340658 2.641522 4.201142 3.263070 4.486740 1.776119 0.000000 0.991505 4.497080 2.038284 2.775417 2.823773 4.208662 3.265939 2.540306 5.366616 3.832254 4.041114 4.870112 5.878672 5.222346 4.980647 7.248009 3.169024 3.763014 2.168708 3.183706 4.147863 3.491578 2.740682 2.351493 6.267715 5.365461 3.361790 4.193687 4.578764 4.356185 5.879436 5.138659 4.495868 6.179770 5.280460 0.000000 4.214924 0.992469 4.404199 3.284616 2.651241 2.034770 5.320587 5.466673 3.259635 6.649745 6.322180 2.637659 4.602072 7.618713 7.541288 5.816936 2.811170 4.012899 2.456428 3.643406 5.700899 4.925735 6.265231 5.202176 3.480631 3.449905 6.578577 7.264605 6.824174 5.862771 2.969716 3.663646 2.489991 4.856269 4.845550 4.097201 0.000000 4.354121 7.363697 4.237682 5.194070 6.597359 7.632972 2.827610 5.143101 7.996242 2.196943 5.690053 8.979447 8.606768 1.106411 6.884059 9.296445 4.933588 5.437957 6.654009 7.144716 3.234122 2.538447 4.898581 6.108860 8.851147 7.224201 2.539332 3.101646 5.028304 6.217921 9.746027 9.420604 8.982211 9.457901 7.955502 5.320534 7.337149 0.000000 4.962027 7.759803 4.316193 5.226814 6.711337 7.769722 2.821659 4.868989 7.852098 2.202043 4.922869 9.170430 8.186318 1.107157 6.012157 8.674305 5.214346 5.126138 7.014883 7.056435 2.654738 3.055330 4.687909 5.959090 8.769458 7.037340 3.112556 2.550438 4.016228 5.452941 9.951983 9.455097 9.352874 9.096122 7.436324 5.871508 7.926124 1.785930 0.000000 5.008647 8.605365 4.806842 6.049613 7.392787 8.623950 3.526471 5.202606 8.972387 2.203322 5.584434 9.898553 9.328438 1.105722 6.455421 10.009885 6.082167 6.205527 7.454225 7.712806 3.844588 3.760273 4.660283 6.217518 9.929231 8.273737 2.544943 2.514233 4.828673 6.349391 10.767619 10.174132 9.899099 10.132021 8.516679 5.857632 8.581410 1.787073 1.787513 0.000000 5.990049 7.903101 4.820887 5.274635 5.650590 6.769243 5.270944 3.530992 6.612393 5.478092 2.203293 7.489850 5.719896 6.563292 1.105468 6.208214 6.294866 4.775869 6.259573 4.896335 4.892558 6.333179 3.800029 3.795072 7.651058 6.541320 6.034790 4.631855 2.523975 2.523332 8.394420 6.969846 7.922450 6.095277 4.630787 6.003047 8.258144 7.461207 6.370057 6.977691 0.000000 5.135994 8.010856 4.289773 5.209736 5.627727 7.006478 4.757745 2.826463 7.218149 4.583067 2.198368 7.705079 6.607316 5.792607 1.106297 7.388196 6.199127 5.052124 5.946324 4.981695 4.727194 5.849799 2.588267 3.136201 8.310960 7.139822 4.896083 3.651601 2.545423 3.104717 8.723604 7.285938 7.898705 6.949041 5.504939 5.118623 8.162949 6.714750 5.870837 6.035247 1.787317 0.000000 5.177037 7.171406 4.298452 4.761438 4.735791 5.955932 5.215422 2.832121 6.144792 5.514429 2.199423 6.419488 5.345122 6.870993 1.106574 6.220412 5.856498 4.582056 5.136822 3.846372 5.161466 6.217161 3.143086 2.586705 7.183886 6.304561 5.780447 4.810248 3.106142 2.543784 7.407797 5.834592 6.687459 5.486137 4.285330 4.920421 7.373122 7.651719 6.939138 7.316448 1.787296 1.785603 0.000000 7.844411 5.902112 6.643410 5.518920 5.252377 4.813152 7.323326 6.501550 3.526329 8.588926 5.667992 5.269867 2.204927 9.513828 6.155555 1.105494 6.074425 4.695373 6.301517 4.811841 6.696544 7.754362 7.549913 6.376864 3.797733 3.808127 9.222252 8.436334 6.101226 4.574224 5.405131 4.827045 6.323515 2.522751 2.521935 7.796316 6.749428 9.889734 9.122201 10.439219 5.899658 7.257114 6.021018 0.000000 7.979830 5.050849 6.939314 5.553969 5.194305 4.271847 7.604351 7.161310 2.820015 9.030235 6.621369 4.696099 2.197613 9.885416 7.384894 1.106222 5.819029 4.872659 6.189273 5.074114 7.055952 7.789567 8.261106 7.018605 2.581748 3.152160 9.604889 9.091975 7.030331 5.520197 4.509381 4.550334 5.800992 2.540510 3.103259 7.955973 5.971384 10.069187 9.537992 10.899098 7.304250 8.461972 7.247191 1.787706 0.000000 7.128282 5.030604 5.894394 4.662007 4.776561 4.284842 6.309179 6.122161 2.818668 7.673057 5.397469 5.188908 2.198728 8.413023 6.281219 1.106356 4.974079 3.746475 5.874074 4.686694 5.604162 6.571985 7.179795 6.228276 3.127766 2.596753 8.375723 7.691181 5.602005 4.321086 5.313489 5.104210 6.217604 3.103472 2.543467 7.277112 5.961800 8.665818 7.962457 9.408966 6.132129 7.319307 6.385093 1.787782 1.784328 0.000000 C14H30O2 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 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,12,13,10,11,9,7,8,5,4,6,3,2,1/E:(2,3)(6,7)(9,10)/rA:46OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s3;s3;s6;s7;s8;s6;s9;s10;s11;s13;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s1;s2;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6011603 0.2542667 0.2201083 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= 12246 NPrTT= 59766 LenC2= 11156 LenP2D= 35184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.41D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -700.476638789137 -700.613554113280 -0.136915324142 -700.967739909585 -0.354185796306 -700.978147623040 -0.010407713455 -700.985159128594 -0.007011505554 -700.985243589034 -0.000084460440 -700.985249237921 -0.000005648887 -700.985435011653 -0.000185773732 -700.985435277697 -0.000000266044 -700.985435449229 -0.000000171531 -700.985435538559 -0.000000089330 -700.985435539884 -0.000000001325 -700.985435540023 -0.000000000140 -700.985435540042 -0.000000000018 -700.985435540009 0.000000000033 -700.985435540 15 6.971769057438e+02 -4.085048238681e+03 1.459827968841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063883. IVT= 166858 IEndB= 166858 NGot= 939524096 MDV= 643857034 LenX= 643857034 LenY= 643808193 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= 24310 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300910223. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.34D+02 1.47D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.42D+01 4.23D-01. 138 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 2.13D-02 1.04D-02. 138 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 3.43D-06 2.05D-04. 49 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.30D-10 1.02D-06. 3 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 4.43D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 604 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.143 2.660 158.121 -4.301 2.381 144.358 241.650 4.415 249.234 -1.556 3.186 241.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3601.900S Fri Feb 9 14:38:51 2018 -18.74876 -18.74686 -9.95541 -9.94871 -9.89570 -9.89509 -9.89326 -9.89008 -9.88586 -9.88474 -9.88436 -9.88343 -9.88192 -9.88065 -9.87889 -9.87345 -0.91652 -0.91329 -0.73784 -0.72515 -0.69708 -0.69195 -0.66947 -0.63785 -0.61334 -0.60812 -0.57315 -0.54359 -0.53761 -0.51863 -0.48934 -0.48437 -0.44066 -0.43132 -0.42207 -0.41741 -0.40785 -0.38639 -0.38595 -0.38228 -0.37565 -0.36550 -0.35948 -0.35732 -0.34558 -0.33316 -0.32753 -0.32458 -0.32180 -0.31596 -0.31237 -0.30938 -0.30514 -0.29639 -0.29002 -0.28689 -0.28494 -0.27944 -0.27439 -0.27282 -0.26741 -0.25928 -0.25369 -0.21277 -0.20829 0.04097 0.04655 0.06137 0.07780 0.08521 0.09515 0.09803 0.10391 0.10485 0.11139 0.11940 0.12284 0.13050 0.13241 0.13690 0.14103 0.14629 0.15107 0.15403 0.16212 0.16246 0.16703 0.17067 0.17677 0.17735 0.18096 0.18304 0.18730 0.18856 0.19299 0.19961 0.20158 0.20569 0.21255 0.22024 0.22448 0.22626 0.23058 0.23695 0.24021 0.24410 0.24995 0.25735 0.26960 0.27198 0.27459 0.27554 0.28169 0.28633 0.29846 0.30890 0.31159 0.31785 0.32489 0.32767 0.33601 0.34326 0.36000 0.36285 0.36892 0.38146 0.38579 0.40058 0.40825 0.41417 0.41767 0.42708 0.43026 0.44360 0.45961 0.46542 0.47788 0.48170 0.49924 0.50837 0.52284 0.53312 0.54046 0.55294 0.57338 0.59266 0.60939 0.62834 0.64420 0.67304 0.69145 0.71229 0.74833 0.75960 0.80760 0.82146 0.86057 0.86735 0.87187 0.88183 0.88687 0.91283 0.92936 0.93716 0.95754 0.96949 0.97675 0.98720 1.00413 1.01820 1.02940 1.04247 1.05258 1.05715 1.07633 1.08122 1.08490 1.08783 1.09184 1.10566 1.10988 1.12334 1.13103 1.13872 1.14745 1.18002 1.18136 1.20380 1.20946 1.22749 1.22839 1.25912 1.26818 1.28023 1.29228 1.30158 1.32027 1.35763 1.42708 1.45283 1.46940 1.55999 1.74069 1.77340 22.46298 22.51739 22.55203 22.58271 22.60205 22.63842 22.64908 22.65866 22.67119 22.67670 22.67895 22.68663 22.69854 22.71984 41.54944 41.57006 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 43 44 45 46 O 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 H H H H -0.473907 -0.455888 0.378828 -0.446110 -0.504225 0.306250 -0.425054 -0.512957 -0.423980 -0.387782 -0.383112 -0.756948 -0.385180 -0.706549 -0.694709 -0.693182 0.237333 0.203747 0.176613 0.217448 0.193234 0.210709 0.227690 0.187576 0.208016 0.228825 0.238927 0.193535 0.216415 0.204487 0.236632 0.214559 0.201054 0.205979 0.202363 0.319446 0.325476 0.214201 0.204626 0.215015 0.218664 0.212951 0.207803 0.215444 0.213359 0.212380 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 O C C C C C C C C C C C C C C -0.154461 -0.130412 0.378828 -0.005031 -0.110164 0.306250 -0.021112 -0.097690 0.012861 0.044680 0.037789 -0.104703 0.023161 -0.072706 -0.055291 -0.051999 0.00000 3.07771906e-01 7.90984108e-01 -7.27145587e-01 1.76142618e+02 2.65953566e+00 1.58120914e+02 -4.30056218e+00 2.38060519e+00 1.44357935e+02 -18.7404 -11.5106 -7.9118 -0.0009 -0.0007 -0.0006 15.0764 29.1508 46.2599 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5879 28.7954 46.1245 56.4548 64.9443 75.3306 83.9652 100.7104 127.2691 154.6201 165.2360 179.6585 190.4833 204.5087 216.3049 232.7929 235.1666 244.5995 266.3686 279.0892 302.9598 310.1751 317.2015 328.2476 337.2744 341.2834 373.0587 428.1100 454.5308 470.8420 489.2438 508.8447 591.5333 736.4770 737.0356 738.0774 750.8112 757.7093 789.6856 838.0908 851.5868 858.2635 872.8286 891.5376 899.2547 911.9855 929.1563 948.5834 984.0469 992.9155 1021.4742 1045.6600 1050.3326 1054.3748 1056.3458 1070.5808 1091.1876 1100.2610 1110.8016 1114.2602 1135.3631 1147.7181 1171.9369 1190.3730 1196.8480 1230.3997 1239.4682 1246.3834 1263.6556 1278.8908 1284.3470 1288.4941 1291.1109 1293.1405 1298.8150 1314.9994 1326.6528 1340.9208 1351.1460 1362.8706 1363.6675 1370.4405 1380.6959 1387.6415 1388.1219 1390.1445 1444.7040 1454.7958 1459.2155 1462.0529 1467.5327 1469.9343 1473.0185 1473.7152 1476.1423 1476.4429 1477.2313 1477.4498 1478.0214 1485.1797 1489.0759 1489.5523 2939.7221 2952.8406 2967.3863 2968.1441 2971.1152 2971.4646 2972.8581 2973.6483 2974.3168 2978.2114 2985.5912 2989.7872 3010.3280 3012.0406 3014.0925 3022.0500 3034.2474 3042.4835 3046.3193 3050.8513 3060.7211 3068.1246 3068.8778 3071.1817 3071.3287 3072.4819 3072.9035 3086.3722 3537.3578 3546.1248 3.5172 3.5162 2.7490 1.9394 2.5628 2.0560 2.6748 1.6687 3.0824 2.9555 2.8142 2.4089 2.7699 1.3437 1.3959 1.1413 1.1517 1.4674 1.1006 2.8514 2.4014 1.4056 2.0422 2.3231 2.3151 2.6464 3.4425 3.5104 3.0827 2.7814 2.3660 3.0093 2.7391 1.2627 1.2590 1.1325 1.6648 2.2069 2.2736 1.5408 1.5837 1.7913 1.8115 1.6999 1.7496 1.7233 1.7865 1.8169 1.5862 1.5972 2.5068 2.4277 1.9689 2.2850 1.9350 1.8996 2.1807 1.7205 1.7994 2.0839 1.6021 2.3524 2.2105 1.8948 1.6208 1.4755 1.2862 1.2962 1.3812 1.1997 1.2500 1.3438 1.1359 1.3326 1.2586 1.3544 1.6368 1.4989 1.5555 1.5387 1.7337 1.6714 1.2325 1.2119 1.2186 1.2118 1.0784 1.0799 1.0613 1.0810 1.0743 1.0628 1.0646 1.0718 1.0429 1.0435 1.0581 1.0457 1.0499 1.0712 1.0870 1.0859 1.0640 1.0655 1.0550 1.0375 1.0393 1.0371 1.0578 1.0384 1.0592 1.0635 1.0599 1.0606 1.0952 1.0931 1.0948 1.0961 1.0995 1.1006 1.1015 1.1009 1.0972 1.0992 1.1006 1.1008 1.1013 1.0995 1.0995 1.0997 1.0657 1.0656 0.0004 0.0017 0.0034 0.0036 0.0064 0.0069 0.0111 0.0100 0.0294 0.0416 0.0453 0.0458 0.0592 0.0331 0.0385 0.0364 0.0375 0.0517 0.0460 0.1309 0.1299 0.0797 0.1211 0.1475 0.1552 0.1816 0.2823 0.3791 0.3752 0.3633 0.3337 0.4591 0.5647 0.4035 0.4029 0.3635 0.5529 0.7465 0.8353 0.6376 0.6767 0.7774 0.8131 0.7961 0.8336 0.8445 0.9087 0.9633 0.9050 0.9277 1.5411 1.5640 1.2797 1.4967 1.2722 1.2828 1.5299 1.2271 1.3081 1.5244 1.2167 1.8257 1.7887 1.5819 1.3679 1.3160 1.1642 1.1863 1.2995 1.1560 1.2149 1.3145 1.1156 1.3129 1.2509 1.3799 1.6973 1.5879 1.6732 1.6839 1.8995 1.8495 1.3843 1.3749 1.3835 1.3797 1.3262 1.3466 1.3315 1.3615 1.3632 1.3530 1.3610 1.3715 1.3389 1.3402 1.3604 1.3449 1.3514 1.3921 1.4201 1.4196 5.4178 5.4736 5.4732 5.3852 5.4056 5.3953 5.5080 5.4099 5.5208 5.5577 5.5664 5.5859 5.8476 5.8427 5.8599 5.8982 5.9643 6.0025 6.0226 6.0372 6.0560 6.0966 6.1073 6.1172 6.1205 6.1154 6.1170 6.1717 7.8564 7.8951 0.2256 0.3292 0.0204 0.0655 0.1999 0.2432 0.7050 0.1802 1.6000 9.9203 11.8594 4.7797 3.2722 0.2798 0.3163 7.8408 9.7405 1.4074 186.2006 16.4569 1.7012 27.2631 14.2342 25.3225 17.6856 6.9111 8.1118 13.5772 3.1435 5.4928 1.6567 8.6853 3.3044 3.9311 0.5808 17.1136 2.2514 1.4912 6.4817 12.5947 5.5718 9.5188 37.8803 5.3100 17.3053 2.0512 4.7691 4.0806 2.1508 19.6782 18.1108 3.5436 2.0515 3.6981 11.6699 13.9759 0.7871 23.0332 29.0454 15.5326 6.1154 6.3818 25.1990 7.7816 25.7866 8.3147 2.1732 4.6738 33.3492 2.4684 2.7662 18.0156 0.4281 11.0579 6.5173 8.2832 27.7213 17.2246 2.9030 3.0989 11.0686 20.2104 19.9429 17.6339 2.8434 12.2181 0.7557 1.5167 5.0023 8.4943 11.5424 8.3226 7.3628 7.4953 26.3287 1.4904 3.9941 11.3768 1.4032 21.6281 8.7100 8.4692 19.7200 34.3072 20.2107 45.7142 37.8553 57.7776 1.0213 24.8397 8.2015 29.4002 34.0867 60.5744 13.9933 8.1231 10.5375 6.3582 39.8113 2.5228 24.4728 24.5176 44.0637 87.2404 52.9725 61.0876 124.7587 34.3481 55.4939 34.4325 4.3067 6.5821 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 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