Gaussian 09 GINC-KIMIK2032 CBGUSER 000221698 EM64L-G09RevD.01 1-Dec-2017 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:15,16,13,14,12,10,11,6,7,8,9,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s5;s6;s7;s10s11;s4;s4;s9;s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14936.inp" -scrdir="/scratch/" chk=000221698.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 000221698 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 3 8 6 7 5 8 13 14 9 17 10 18 19 11 20 21 22 23 15 16 24 12 25 26 12 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.431 1.4581 1.4491 1.4388 1.5339 1.534 1.5626 1.5576 1.5369 1.5338 1.5468 1.1136 1.5318 1.1075 1.1071 1.5309 1.1067 1.1087 1.1029 1.1029 1.5346 1.5316 1.1186 1.5345 1.1055 1.1093 1.5347 1.109 1.1056 1.1056 1.1066 1.0944 1.0975 1.0951 1.0948 1.0968 1.0988 1.0939 1.0938 1.1005 1.095 1.096 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 6 5 5 5 8 8 13 1 1 1 4 4 9 3 3 3 10 10 18 3 3 3 11 11 20 2 2 2 4 4 22 5 5 5 15 15 16 6 6 6 12 12 25 7 7 7 12 12 27 10 10 10 11 11 29 4 4 4 31 31 32 4 4 4 34 34 35 9 9 9 37 37 38 9 9 9 40 40 41 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 5 8 2 6 7 6 7 7 8 13 14 13 14 14 4 9 17 9 17 17 10 18 19 18 19 19 11 20 21 20 21 21 4 22 23 22 23 23 15 16 24 16 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 114.9933 114.4915 108.0762 105.5259 113.7923 110.2555 103.6207 115.4303 107.6329 108.8909 113.2689 109.2947 107.6922 109.9719 107.5233 102.7718 107.8095 118.1057 109.5612 110.4027 111.5998 108.1789 109.4515 110.9341 110.0163 106.5092 111.3655 109.6432 108.4417 110.596 110.8711 105.7473 110.9937 108.8467 102.2255 111.7213 112.6802 109.9301 109.4453 111.3309 108.199 110.3407 108.0303 109.4099 111.5727 109.7764 109.1032 110.2137 109.6641 106.3681 111.4086 109.3017 109.7574 109.6601 110.194 106.3879 110.7006 109.9598 109.9851 109.9773 109.967 106.1516 111.9329 111.0689 111.5273 107.7285 107.1915 107.1519 111.6448 111.3011 111.3448 107.8154 107.1053 107.4075 112.1176 111.3241 110.1616 107.7987 107.4306 107.8249 111.921 110.8203 111.4252 107.1559 107.9411 107.357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 8 8 8 3 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 8 8 8 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 13 13 13 1 1 1 4 4 4 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 5 5 5 16 16 16 24 24 24 5 5 5 15 15 15 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 3 3 3 5 5 5 3 3 3 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 2 6 7 4 9 17 1 6 7 4 22 23 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 9 17 1 9 17 1 9 17 2 22 23 2 22 23 2 22 23 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 15 16 24 15 16 24 15 16 24 12 25 26 12 25 26 12 25 26 12 27 28 12 27 28 12 27 28 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 -40.4711 -158.4176 74.025 70.2153 -164.4656 -47.8328 -27.8077 87.0634 -148.8543 65.5094 -57.8472 -174.1107 -78.713 158.9784 43.3093 164.8138 42.5052 -73.1639 47.8508 -74.4578 169.8731 73.9424 -48.7897 -163.8005 -168.9447 68.3232 -46.6876 -48.3038 -171.0358 73.9534 -28.0724 -143.632 88.8366 -146.4463 97.994 -29.5374 90.8617 -24.6979 -152.2293 -31.856 89.834 -145.8218 86.2577 -152.0522 -27.708 -154.3013 -32.6112 91.733 -56.457 64.0011 -176.5467 -173.7806 -53.3226 66.1296 68.1968 -171.3452 -51.893 -173.1964 -52.6641 67.1455 -54.2965 66.2358 -173.9546 64.7127 -174.755 -54.9454 58.5752 -179.1755 -58.9149 176.6789 -61.0718 59.1888 -56.1909 66.0584 -173.681 -51.8549 -174.3343 69.469 68.857 -53.6224 -169.8191 -173.5512 63.9694 -52.2273 52.7836 -68.5627 175.1139 174.9668 53.6205 -62.7029 -68.0602 170.5936 54.2702 66.3307 -172.815 -53.2516 -56.5091 64.3451 -176.0914 -176.0734 -55.2191 64.3443 -56.9974 -176.5488 63.9739 64.7332 -54.8183 -174.2956 -176.541 63.9076 -55.5697 57.9261 179.6485 -63.8002 -179.8457 -58.1233 58.428 -63.0715 58.6509 175.2022 -58.4338 179.8542 63.3032 62.7036 -59.0085 -175.5594 179.4879 57.7758 -58.7751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54370 LenC2= 10440 LenP2D= 34358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.35D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00280 0.00317 0.00344 0.00408 0.00448 0.00517 0.00575 0.00795 0.01238 0.01854 0.01898 0.02024 0.03626 0.03671 0.03864 0.03962 0.04080 0.04190 0.04467 0.04619 0.04677 0.04804 0.04868 0.05077 0.05170 0.05242 0.05298 0.05316 0.05378 0.05464 0.05509 0.05513 0.05552 0.05608 0.05635 0.05706 0.05842 0.05895 0.06226 0.06857 0.07517 0.07910 0.08003 0.08016 0.08094 0.08152 0.08191 0.08435 0.08998 0.10218 0.11573 0.11861 0.11981 0.12059 0.13002 0.14129 0.15164 0.15492 0.15798 0.15960 0.16000 0.16000 0.16000 0.16000 0.16004 0.16010 0.16016 0.16084 0.16103 0.16649 0.17113 0.17813 0.18238 0.21190 0.21694 0.24374 0.24920 0.26818 0.27592 0.27671 0.27866 0.28014 0.28899 0.29036 0.29080 0.29261 0.29439 0.29883 0.30498 0.31026 0.31881 0.32219 0.32638 0.32677 0.32717 0.32779 0.32893 0.32927 0.32963 0.33055 0.33075 0.33090 0.33208 0.33374 0.33549 0.33843 0.33880 0.33981 0.34064 0.34138 0.34193 0.34241 0.34294 0.34339 0.34401 0.34827 0.35665 0.37438 0.39367 RFO step: Lambda=-4.80245463D-07. 1 2 0.00136890 0.00000086 0.00000064 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D124 D125 D126 D127 D128 D129 2.79192 2.81919 2.80210 2.78209 2.91050 2.91022 2.98407 2.95875 2.93090 2.92497 2.92916 2.10256 2.92468 2.09195 2.08879 2.92459 2.08981 2.09225 2.09425 2.08522 2.92685 2.92815 2.09430 2.92362 2.09192 2.09192 2.92510 2.09285 2.09191 2.09230 2.09788 2.08441 2.09067 2.09165 2.09250 2.08955 2.08615 2.09387 2.09000 2.08138 2.09253 2.08947 2.08438 1.97296 1.92976 1.89825 1.85315 1.96404 1.94377 1.85135 1.95421 1.85431 1.92336 1.97946 1.88985 1.86646 1.94514 1.88368 1.84634 1.89331 2.06432 1.87945 1.89130 1.94821 1.87183 1.90939 1.91886 1.93141 1.88204 1.95169 1.90892 1.87345 1.93644 1.92556 1.86470 1.94285 1.92353 1.83428 1.92477 1.93329 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-0.00072 -0.00076 -0.00065 -0.00067 -0.00053 -0.00065 -0.00081 -0.00067 -0.00079 -0.00055 -0.00042 -0.00053 0.00039 0.00053 0.00050 -0.00004 0.00010 0.00008 0.00023 0.00037 0.00034 -0.00051 -0.00061 -0.00066 -0.00049 -0.00060 -0.00065 -0.00029 -0.00039 -0.00044 2.79299 2.81912 2.80068 2.78247 2.91065 2.91071 2.98402 2.95866 2.93088 2.92484 2.92959 2.10262 2.92459 2.09199 2.08887 2.92450 2.08991 2.09220 2.09423 2.08523 2.92681 2.92803 2.09426 2.92354 2.09190 2.09196 2.92499 2.09286 2.09191 2.09233 2.09794 2.08447 2.09074 2.09175 2.09264 2.08964 2.08621 2.09398 2.09008 2.08143 2.09263 2.08957 2.08448 1.97286 1.93001 1.89844 1.85279 1.96349 1.94395 1.85168 1.95443 1.85438 1.92344 1.97911 1.88989 1.86663 1.94515 1.88391 1.84644 1.89367 2.06408 1.87924 1.89112 1.94870 1.87184 1.90923 1.91885 1.93108 1.88203 1.95205 1.90840 1.87364 1.93631 1.92551 1.86485 1.94281 1.92331 1.83437 1.92484 1.93336 1.90301 1.92725 1.96714 1.87989 1.90816 1.88334 1.89580 1.93467 1.91395 1.90228 1.92801 1.91088 1.87284 1.94881 1.90171 1.91057 1.90358 1.92795 1.86931 1.93421 1.92412 1.90809 1.92072 1.90953 1.86585 1.96646 1.92211 1.92482 1.88584 1.87970 1.88232 1.92145 1.93403 1.96399 1.88092 1.87168 1.88878 1.93351 1.92581 1.93561 1.88026 1.88767 1.89950 1.93619 1.91352 1.97344 1.87559 1.88601 1.87556 -0.62820 -2.72183 1.41799 1.23529 -2.82252 -0.79647 -0.57122 1.46487 -2.68738 1.23817 -0.90315 -2.95105 -1.20474 2.97537 0.93868 3.01470 0.91163 -1.12506 0.94434 -1.15874 3.08776 1.16222 -0.98954 -3.00650 -3.04719 1.08423 -0.93272 -0.92295 -3.07472 1.19151 -0.53635 -2.62944 1.50478 -2.58001 1.61009 -0.53888 1.50901 -0.58408 -2.73304 -0.58665 1.55380 -2.62099 1.47930 -2.66344 -0.55504 -2.70568 -0.56524 1.54316 -1.00359 1.10325 -3.10450 -3.02507 -0.91824 1.15720 1.20968 -2.96667 -0.89123 -2.95588 -0.87682 1.24056 -0.91769 1.16137 -3.00444 1.14477 -3.05936 -0.94198 0.94056 3.08027 -1.11199 3.05295 -1.09052 1.00040 -1.08722 1.05249 -3.13977 -0.97420 -3.10760 1.13011 1.10115 -1.03226 -3.07772 -3.10510 1.04468 -1.00079 0.93705 -1.16671 3.07750 3.07294 0.96919 -1.06979 -1.14711 3.03232 0.99335 1.08668 -3.11580 -1.00967 -1.08717 0.99353 3.09966 3.13710 -1.06538 1.04075 -0.99505 -3.06383 1.12696 1.15533 -0.91345 -3.00584 -3.07676 1.13764 -0.95475 0.98324 3.11404 -1.12286 3.10843 -1.04396 1.00232 -1.11595 1.01484 3.06113 -0.96788 -3.10066 1.13737 1.13479 -0.99799 -3.04315 -3.09837 1.05204 -0.99312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000029 0.005053 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.565120e-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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 5 3 8 6 7 5 8 13 14 9 17 10 18 19 11 20 21 22 23 15 16 24 12 25 26 12 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.4774 1.4919 1.4828 1.4722 1.5402 1.54 1.5791 1.5657 1.551 1.5478 1.55 1.1126 1.5477 1.107 1.1053 1.5476 1.1059 1.1072 1.1082 1.1034 1.5488 1.5495 1.1083 1.5471 1.107 1.107 1.5479 1.1075 1.107 1.1072 1.1102 1.103 1.1063 1.1069 1.1073 1.1057 1.1039 1.108 1.106 1.1014 1.1073 1.1057 1.103 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 3 3 1 1 1 2 2 6 5 5 5 8 8 13 1 1 1 4 4 9 3 3 3 10 10 18 3 3 3 11 11 20 2 2 2 4 4 22 5 5 5 15 15 16 6 6 6 12 12 25 7 7 7 12 12 27 10 10 10 11 11 29 4 4 4 31 31 32 4 4 4 34 34 35 9 9 9 37 37 38 9 9 9 40 40 41 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 5 8 2 6 7 6 7 7 8 13 14 13 14 14 4 9 17 9 17 17 10 18 19 18 19 19 11 20 21 20 21 21 4 22 23 22 23 23 15 16 24 16 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 113.0423 110.5672 108.7618 106.1775 112.5312 111.3696 106.0747 111.9682 106.244 110.2006 113.4147 108.2804 106.9401 111.4484 107.9269 105.7872 108.4787 118.2769 107.6847 108.3638 111.6243 107.2482 109.3998 109.9424 110.6616 107.8329 111.8237 109.3731 107.3408 110.9496 110.3262 106.8396 111.3169 110.2101 105.0965 110.2814 110.7692 109.0332 110.4314 112.7037 107.719 109.3314 107.896 108.6179 110.846 109.6834 108.9913 110.4634 109.4764 107.2995 111.6582 108.9618 109.4802 109.0636 110.4585 107.0975 110.826 110.2406 109.3301 110.0425 109.4086 106.9056 112.6786 110.1283 110.2806 108.0504 107.6958 107.8473 110.0953 110.8212 112.5262 107.7594 107.2296 108.226 110.7897 110.3369 110.8919 107.7311 108.1602 108.8359 110.9481 109.6414 113.0568 107.4613 108.0595 107.4607 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 3 8 8 8 3 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 8 8 8 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 13 13 13 1 1 1 4 4 4 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 5 5 5 16 16 16 24 24 24 5 5 5 15 15 15 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 1 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 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 3 3 3 5 5 5 3 3 3 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 2 6 7 4 9 17 1 6 7 4 22 23 10 18 19 10 18 19 10 18 19 11 20 21 11 20 21 11 20 21 1 9 17 1 9 17 1 9 17 2 22 23 2 22 23 2 22 23 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 15 16 24 15 16 24 15 16 24 12 25 26 12 25 26 12 25 26 12 27 28 12 27 28 12 27 28 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 -36.0753 -156.025 81.1515 70.8176 -161.6731 -45.5897 -32.6654 84.0068 -153.9333 70.9353 -51.7586 -169.0967 -68.9815 170.5376 53.8389 172.7807 52.2998 -64.3989 54.1967 -66.2842 177.017 66.5439 -56.7598 -172.3224 -174.6449 62.0514 -53.5112 -52.9675 -176.2712 68.1662 -30.6993 -150.6146 86.2241 -147.7853 92.2995 -30.8618 86.4874 -33.4279 -156.5892 -33.66 88.993 -150.211 84.7013 -152.6457 -31.8497 -155.0879 -32.4349 88.3611 -57.4872 63.231 -177.8597 -173.301 -52.5829 66.3265 69.346 -169.9358 -51.0265 -169.3454 -50.227 71.1039 -52.5661 66.5523 -172.1167 65.5953 -175.2863 -53.9553 53.9194 176.5202 -63.6791 174.9368 -62.4623 57.3383 -62.2422 60.3587 -179.8407 -55.8484 -178.0926 64.7063 63.0422 -59.202 -176.4031 -177.9456 59.8102 -57.3909 53.7113 -66.8213 176.3529 176.1187 55.586 -61.2397 -65.6768 173.7905 56.9648 62.2943 -178.4877 -57.822 -62.2588 56.9592 177.6249 179.7838 -60.9982 59.6675 -56.9739 -175.5141 64.6075 66.2417 -52.2986 -172.1769 -176.254 65.2058 -54.6725 56.3135 178.3911 -64.3638 178.1019 -59.8205 57.4246 -63.9528 58.1248 175.3699 -55.4263 -177.6195 65.2045 65.0468 -57.1465 -174.3224 -177.5069 60.2999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,14,12,10,11,6,7,8,9,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s5;s6;s7;s10s11;s4;s4;s9;s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331243 0.000000 1.431020 1.449133 0.000000 2.437133 2.470225 3.001870 0.000000 1.458093 2.666077 2.436606 1.562557 0.000000 2.361328 2.447866 1.533924 4.086424 3.688293 0.000000 2.484342 2.345200 1.533954 3.980818 3.130919 2.593595 0.000000 2.571417 1.438794 2.428750 1.557594 2.518369 3.198646 3.615375 0.000000 2.348593 4.166080 3.675689 2.666747 1.546822 4.688368 4.281376 3.868013 0.000000 3.052102 3.790936 2.535563 5.256162 4.480466 1.531757 2.982910 4.620622 5.155589 0.000000 3.136531 3.725115 2.531332 5.169237 4.036773 2.981385 1.530876 4.906419 4.786654 2.524820 0.000000 3.691793 4.170371 2.938566 5.876569 4.924997 2.535600 2.532590 5.312417 5.666893 1.534463 1.534691 0.000000 3.696414 3.211732 4.031821 1.536891 2.521639 5.306858 4.610322 2.523910 3.507942 6.486418 5.938878 6.863194 0.000000 3.282819 3.731610 4.126847 1.533843 2.586097 4.870138 5.311182 2.496174 2.957624 5.993132 6.339078 6.877981 2.514966 0.000000 2.763163 4.842153 3.959911 3.972613 2.515603 4.872482 4.167531 4.935988 1.534630 4.887854 4.192529 5.145569 4.757301 4.443382 0.000000 3.741814 5.139262 4.940772 3.177831 2.542009 6.093471 5.401561 4.666036 1.531553 6.650052 6.028235 7.063133 3.417948 3.270277 2.516889 0.000000 2.087946 2.753957 2.595398 2.201594 1.113641 4.064553 2.718395 3.006028 2.198615 4.769919 3.714223 4.867418 2.545585 3.487385 2.735926 2.850802 0.000000 3.291794 2.552684 2.153982 4.621300 4.466392 1.107546 2.947451 3.436545 5.631390 2.187517 3.473868 2.872260 5.689947 5.474034 5.885843 6.961196 4.725108 0.000000 2.473916 2.810072 2.170149 3.918038 3.747576 1.107075 3.523667 3.045693 4.595507 2.175493 3.950269 3.491884 5.300824 4.363868 4.988373 5.993790 4.390623 1.774579 0.000000 2.677568 2.652476 2.172373 3.733417 2.787321 3.526412 1.106716 3.737168 3.892960 3.961723 2.181833 3.495139 4.071111 5.152455 3.798386 4.775286 2.028745 3.941883 4.318648 0.000000 3.395124 2.451986 2.158260 4.526754 3.973400 2.947603 1.108656 3.876399 5.265025 3.467504 2.186783 2.861632 4.981333 5.919676 5.253989 6.302334 3.499950 2.876348 3.946376 1.766330 0.000000 2.699318 2.076498 2.665243 2.216787 3.034436 2.904158 4.098168 1.102935 4.147533 4.332790 5.183547 5.305502 3.449440 2.564571 5.189267 5.107545 3.758359 3.176631 2.398683 4.432580 4.407520 0.000000 3.641477 1.989631 3.300895 2.228752 3.434147 4.010474 4.292035 1.102920 4.798439 5.495451 5.696049 6.099508 2.594137 3.042784 5.924487 5.386529 3.738425 3.987924 3.896094 4.357788 4.310142 1.806159 0.000000 2.552019 4.484084 3.967477 2.908188 2.173651 4.669622 4.865341 3.968978 1.118613 5.136171 5.298477 5.919740 4.024234 2.681588 2.160802 2.176152 3.105182 5.654124 4.327099 4.685916 5.839348 3.956955 4.942233 0.000000 4.024590 4.588902 3.488909 6.118882 5.474436 2.171255 3.992688 5.340455 6.113382 1.105514 3.487443 2.179222 7.401641 6.727527 5.868624 7.626186 5.833200 2.484515 2.536638 5.017813 4.310952 4.887183 6.149645 5.964872 0.000000 2.819600 4.219771 2.851873 5.177747 4.225324 2.165407 3.385976 4.837740 4.575665 1.109295 2.792404 2.175015 6.486467 5.749973 4.166062 6.099280 4.633665 3.090263 2.452524 4.170581 4.127964 4.513045 5.832061 4.460839 1.773099 0.000000 2.906825 4.153155 2.841942 5.080444 3.730258 3.375466 2.166978 5.113054 4.136942 2.789200 1.108993 2.174938 5.915921 6.113725 3.290540 5.387889 3.493934 4.124942 4.143414 2.472195 3.092432 5.351451 6.020952 4.646713 3.794194 2.597570 0.000000 4.135324 4.499457 3.486287 5.992801 4.847215 3.994724 2.170325 5.764694 5.574320 3.487325 1.105628 2.179256 6.568716 7.252962 4.856426 6.680263 4.320827 4.324135 5.010714 2.535625 2.486980 6.149245 6.459378 6.203021 4.332813 3.794940 1.773178 0.000000 4.514122 5.250815 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5.304777 5.273477 4.526545 3.590261 3.052128 2.449988 3.718996 1.784238 0.000000 4.259567 5.264761 5.378332 3.002294 2.912947 6.557249 6.009011 4.566949 2.226282 7.220518 6.750663 7.733646 2.970201 2.957793 3.510836 1.103005 3.265389 7.376358 6.420357 5.430618 6.862756 5.046612 5.091757 2.520719 8.158938 6.669859 6.158337 7.439375 8.372504 8.489093 2.190963 3.754248 3.626479 3.788611 3.552459 2.186837 3.847761 3.741012 4.377772 1.788867 1.780752 0.000000 0.7977847 0.3992002 0.3235291 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54370 LenC2= 10421 LenP2D= 34216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.46D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.160845033916 -698.288782197003 -0.127937163087 -698.579971050049 -0.291188853045 -698.579955959400 0.000015090649 -698.583709920682 -0.003753961282 -698.583906507843 -0.000196587161 -698.583917161467 -0.000010653624 -698.584121797440 -0.000204635973 -698.584122408919 -0.000000611479 -698.584122349894 0.000000059025 -698.584122489605 -0.000000139711 -698.584122493419 -0.000000003814 -698.584122493607 -0.000000000188 -698.584122493638 -0.000000000031 -698.584122493674 -0.000000000036 -698.584122494 15 6.955677487689e+02 -4.223877914941e+03 1.531085304957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.13350622e-01 -1.22690893e-01 6.68379211e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 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 -0.006583552 -0.013484069 0.017167053 -0.006049195 0.014473675 -0.022895946 -0.005045164 0.010328701 -0.002685988 0.007697913 0.005292021 -0.001882364 0.000018327 -0.004048304 0.005005070 -0.004351762 0.004728611 0.001452324 -0.003912598 -0.001447227 -0.002863412 0.000340534 0.003004947 0.001798796 0.002137926 0.001896298 -0.001845340 -0.003906502 -0.002767724 0.008055421 -0.002119227 -0.007063961 -0.005437488 -0.005243552 -0.004180369 0.001201672 0.000527720 0.000637478 -0.003811025 0.002296856 -0.004225501 0.003961753 -0.007550149 0.000460641 0.005614577 0.006375058 0.000230909 0.003331235 0.005575263 -0.000818964 0.000398734 -0.000953845 -0.002000778 -0.002295211 0.001709156 -0.000576064 -0.001898001 0.000473257 0.000984379 0.001022708 -0.000086666 -0.000165401 0.003105689 0.004087516 0.001222305 0.005799556 0.006398271 0.000467109 0.003984380 -0.000665080 0.000335783 -0.007199645 -0.000771612 0.000639242 0.001044547 -0.000168781 -0.000046625 -0.001373200 -0.000847959 0.000310859 0.001033558 -0.000334345 -0.000560428 -0.001175829 -0.000676573 -0.001207590 0.000496152 0.000125307 0.002284758 -0.001133041 0.003902978 -0.004748637 -0.001302958 -0.004331710 -0.000106431 -0.004218976 0.003427739 0.006702362 0.002025798 0.001106067 0.007653516 -0.000325654 -0.003437490 -0.000405790 0.004901481 0.002403075 0.001340179 0.001597405 0.001382866 -0.001447171 -0.008919021 0.004126673 -0.005947349 0.003598101 -0.000928546 -0.000065250 0.001010782 -0.001495859 -0.000967285 -0.007539471 0.001940814 -0.005474365 0.002953872 0.003406847 -0.001238492 -0.001758094 0.022895946 0.004729474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.595258104529 -698.595277806859 -0.000019702330 -698.595277153161 0.000000653698 -698.595278050935 -0.000000897774 -698.595278068927 -0.000000017992 -698.595278070667 -0.000000001739 -698.595278070727 -0.000000000060 -698.595278070731 -0.000000000004 -698.595278071 8 6.948856741061e+02 -4.196836587904e+03 1.518032633975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.754850 -18.753643 -9.987536 -9.940796 -9.931985 -9.911584 -9.900265 -9.885125 -9.884751 -9.884360 -9.884215 -9.883956 -9.882666 -9.882072 -9.879249 -9.872591 -0.958620 -0.889214 -0.756349 -0.729164 -0.707293 -0.666198 -0.657686 -0.617801 -0.608143 -0.603127 -0.593406 -0.546515 -0.528683 -0.510533 -0.488560 -0.465904 -0.444577 -0.431351 -0.422494 -0.408324 -0.397653 -0.386973 -0.379444 -0.370940 -0.365701 -0.354333 -0.348707 -0.345611 -0.341328 -0.337932 -0.330802 -0.329308 -0.324423 -0.314283 -0.309090 -0.297171 -0.292957 -0.290386 -0.282019 -0.278574 -0.275588 -0.273576 -0.265821 -0.265157 -0.235083 -0.214580 -0.189827 0.057437 0.065937 0.077872 0.090126 0.095183 0.100518 0.108519 0.113196 0.117000 0.118147 0.120319 0.123877 0.132484 0.138775 0.142703 0.145963 0.148856 0.152566 0.156076 0.160756 0.164499 0.170510 0.172998 0.176790 0.179015 0.183487 0.189891 0.195187 0.198526 0.201281 0.206109 0.209114 0.215009 0.220290 0.221505 0.228717 0.236679 0.239816 0.244522 0.250543 0.261499 0.263824 0.269696 0.283952 0.291092 0.300853 0.306979 0.312231 0.320729 0.323495 0.328460 0.332031 0.348234 0.354576 0.357458 0.370120 0.372652 0.375356 0.379045 0.398126 0.408950 0.419693 0.422467 0.429192 0.431542 0.443062 0.447852 0.461855 0.477188 0.481116 0.494803 0.499570 0.518084 0.520031 0.534150 0.548361 0.559758 0.569223 0.585462 0.608803 0.654075 0.686948 0.718062 0.733606 0.741741 0.806284 0.824489 0.855203 0.871668 0.885069 0.893884 0.917480 0.933872 0.947435 0.962391 0.972294 0.987503 1.004170 1.014541 1.029090 1.034492 1.047350 1.061085 1.085999 1.093533 1.097127 1.107986 1.124863 1.127607 1.144343 1.145272 1.148889 1.167964 1.170099 1.177232 1.192866 1.203210 1.221828 1.235535 1.257575 1.272287 1.286994 1.298392 1.322911 1.347181 1.355499 1.391895 1.437733 1.456113 1.475141 1.571595 1.790837 1.898984 22.439687 22.495583 22.561786 22.581248 22.620734 22.628883 22.634583 22.649554 22.662069 22.674382 22.682579 22.702149 22.705154 22.735940 41.600580 41.626289 29.116547 29.116449 15.961153 15.959051 15.957567 15.959359 15.958728 15.956072 15.958089 15.956057 15.958605 15.957861 15.956846 15.956133 15.955994 15.956627 2.276565 2.689804 1.367008 1.414736 1.401354 1.399079 1.547018 1.321412 1.382123 1.537210 1.551407 1.371492 1.565304 1.350752 1.372632 1.256483 1.477022 1.148671 1.083681 1.116146 0.986033 1.043046 1.089644 1.081331 1.107484 1.265923 1.147014 1.204537 1.322750 1.143085 1.085016 1.142106 1.221059 1.249396 1.289006 1.302100 1.269958 1.266885 1.605103 1.539635 1.360475 1.258325 1.369772 1.302454 2.044130 2.235945 2.239588 2.040829 1.675272 1.251711 1.153624 1.192294 1.201971 1.208864 1.169167 1.203342 1.046455 1.203637 1.077357 1.169323 1.567322 1.343802 1.127987 0.995623 1.676428 1.159199 1.168269 1.091323 1.218702 1.218043 1.399952 1.279120 1.139640 1.477854 1.229022 1.441410 1.413252 1.419817 1.291311 1.499608 1.244463 1.462102 1.308164 1.492549 1.423057 1.265240 1.282659 1.463624 1.786120 1.379256 1.516846 1.451088 1.435180 1.467689 1.587761 1.473086 1.347537 1.342404 1.711700 1.543341 1.674588 1.747170 1.694660 2.019380 1.828224 1.740195 2.100145 1.956267 1.879922 2.657511 1.775969 2.735537 1.993379 2.731506 2.189833 2.131070 2.388729 2.232665 2.129567 2.214756 2.019594 2.282901 1.968591 2.098971 1.846428 1.949379 2.012296 1.922407 1.985314 2.070903 1.556961 2.027295 2.236547 2.574100 2.931874 2.929375 3.029755 2.776226 2.909407 2.896366 3.045127 2.961360 3.027636 3.068918 2.844346 2.899032 2.861401 2.910182 2.988773 2.829788 2.783844 2.885010 2.805366 2.700470 2.704963 2.682956 2.637694 2.731691 2.757265 2.704473 2.791027 2.743431 2.779596 2.792302 2.704217 2.748346 2.943655 2.753013 2.878722 2.770389 2.752131 2.839237 2.903698 2.872163 3.221051 2.975852 2.947784 3.414940 5.465529 5.430841 57.413137 57.420537 57.406426 57.408018 57.407612 57.403989 57.392405 57.388529 57.396557 57.381740 57.375198 57.385424 57.390777 57.395712 105.838703 105.843844 6.948856741061D+02 PT2651.400S Fri Dec 1 16:19:07 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O 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 -0.303020 -0.277084 0.448644 0.404434 -0.066812 -0.498096 -0.507132 -0.453585 -0.065498 -0.396691 -0.385551 -0.387440 -0.806109 -0.792880 -0.750598 -0.741877 0.193901 0.216515 0.211188 0.207525 0.231093 0.201455 0.221454 0.214901 0.198879 0.210940 0.206555 0.200086 0.201482 0.191935 0.241168 0.236370 0.215547 0.220614 0.228908 0.213032 0.200342 0.214809 0.253267 0.212706 0.221721 0.212900 0.00000 -9.91158 -9.90027 -9.88512 -9.88475 -9.88436 -9.88421 -9.88396 -9.88267 -9.88207 -9.87925 -9.87259 -0.95862 -0.88921 -0.75635 -0.72916 -0.70729 -0.66620 -0.65769 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 1.13239 0.85930 0.93747 0.95765 0.98928 1.23620 1.18372 0.23133 0.41030 0.38997 1.13240 0.85929 0.94207 0.94251 1.09290 1.14364 1.17032 0.28709 0.33427 0.38016 1.17466 0.81372 0.76164 0.45397 0.80385 0.73858 0.87552 -0.04015 -0.01836 0.00288 1.17440 0.81394 0.72934 0.47115 0.85824 0.84364 0.85817 -0.02694 0.00292 -0.10381 1.17452 0.81386 0.73999 0.60373 0.72387 0.89574 0.89879 -0.00552 0.03969 0.15183 1.17427 0.81414 0.72450 0.64047 0.88505 0.89011 0.89849 0.12841 0.15574 0.16690 1.17426 0.81414 0.72389 0.63919 0.90151 0.89161 0.88068 0.16686 0.15132 0.15705 1.17444 0.81399 0.74125 0.66300 0.78829 0.90934 0.87933 0.08506 0.17549 0.20266 1.17433 0.81410 0.72436 0.57174 0.85449 0.85206 0.90690 0.01561 0.03114 0.14594 1.17429 0.81426 0.72282 0.63041 0.89179 0.88084 0.88409 0.13324 0.12257 0.13595 1.17429 0.81425 0.72159 0.63595 0.87740 0.88222 0.89730 0.09741 0.15547 0.12566 1.17431 0.81428 0.72313 0.62826 0.88144 0.90409 0.86674 0.14705 0.16124 0.08847 1.17425 0.81423 0.72303 0.72556 0.90399 0.91595 0.88761 0.21563 0.24615 0.18127 1.17424 0.81425 0.72238 0.72523 0.91057 0.91701 0.88145 0.23640 0.23746 0.16912 1.17426 0.81427 0.72356 0.70901 0.91301 0.87554 0.91365 0.20217 0.16925 0.22374 1.17426 0.81430 0.72397 0.70098 0.87773 0.91851 0.90665 0.16442 0.23189 0.21305 0.51652 0.29703 0.51127 0.28074 0.51389 0.27971 0.51401 0.27692 0.51073 0.26803 0.51645 0.28026 0.51693 0.25975 0.51717 0.26616 0.51496 0.29041 0.51195 0.27150 0.51367 0.27166 0.51510 0.28906 0.51503 0.28391 0.51345 0.29916 0.51456 0.24740 0.50961 0.25497 0.51089 0.27987 0.51080 0.27526 0.51011 0.25866 0.51309 0.26888 0.51028 0.29485 0.51143 0.28293 0.50991 0.24271 0.51001 0.28128 0.51083 0.27310 0.51497 0.26916 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O 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 -0.327611 -0.284654 0.433685 0.378953 -0.036491 -0.478061 -0.500504 -0.432850 -0.090671 -0.390255 -0.381540 -0.389011 -0.787675 -0.788105 -0.718458 -0.725759 0.186446 0.207994 0.206398 0.209064 0.221244 0.203294 0.223317 0.216672 0.194635 0.216554 0.214671 0.195833 0.201055 0.187395 0.238038 0.235426 0.209242 0.213938 0.231230 0.218032 0.194866 0.205639 0.247378 0.208713 0.216064 0.215868 0.00000 2.99340399e-01 -1.20125592e-01 1.27291700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7608 -0.3053 0.3235 0.8814 -95.6807 -101.0429 -101.6502 0.9578 0.2896 3.1851 3.7773 -1.5850 -2.1923 0.9578 0.2896 3.1851 -24.6916 12.9032 -4.4130 2.9707 6.2497 -0.5621 -8.2149 -0.1173 6.3307 -2.1910 -3250.1161 -1427.4540 -614.4856 -33.6679 5.0682 -8.6239 -4.9691 -5.3268 3.9814 -761.4583 -645.5272 -345.0836 -7.8281 0.0719 -12.7617 0 -698.5952781 6.159E-9 7.184E-5 2.808295,-1.1783872,-1.6299078,0.7121346,0.2153434,2.3680343 C01 [X(C14H26O2)] 0.2993404 -0.1201256 0.1272917 @ 0.000167799 -0.000185400 0.000114365 -0.000216084 -0.000283934 0.000124793 0.000042873 0.000502459 -0.000288327 0.000011196 -0.000007397 -0.000033943 -0.000093561 0.000077431 0.000060662 -0.000063029 -0.000046954 0.000024041 -0.000105575 -0.000096179 -0.000017897 0.000102751 0.000048800 0.000020715 0.000098861 -0.000062471 -0.000024502 0.000010527 0.000006230 -0.000015011 -0.000008048 0.000020846 0.000013409 0.000025500 -0.000023089 0.000026434 -0.000011812 0.000000139 0.000004086 0.000001193 -0.000003138 -0.000032031 -0.000006993 0.000027639 0.000021309 -0.000021243 0.000007966 0.000026139 0.000026890 -0.000004207 -0.000008369 0.000002114 0.000009235 0.000006591 0.000018984 -0.000008911 0.000020971 0.000017711 -0.000020399 0.000008878 -0.000004508 -0.000022242 0.000004235 -0.000003167 0.000000746 -0.000038720 0.000004727 0.000006431 -0.000013326 0.000001546 0.000024863 0.000001876 0.000013878 0.000032679 0.000000097 0.000009161 0.000007192 0.000017785 -0.000002118 0.000000171 0.000014323 0.000000444 0.000001152 0.000011622 -0.000001182 0.000009891 0.000022441 -0.000003020 0.000008620 0.000007059 -0.000007281 -0.000017013 -0.000000269 -0.000010657 -0.000009341 -0.000012752 -0.000004889 -0.000000786 -0.000019975 0.000004658 0.000028721 -0.000023137 -0.000001615 -0.000003807 -0.000015877 -0.000001080 -0.000003227 -0.000013158 0.000007157 -0.000001450 -0.000000654 -0.000003504 -0.000002587 0.000013616 0.000001447 -0.000007483 0.000014541 -0.000015341 -0.000009309 -0.000011142 0.000005815 -0.000006904 0.000007726 0.000009471 0.000005021 -0.000018621 200.14859999999993 AuxInfo=1/0/N:15,16,13,14,12,10,11,6,7,8,9,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s5;s6;s7;s10s11;s4;s4;s9;s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000221698 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,13,14,12,10,11,6,7,8,9,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s5;s6;s7;s10s11;s4;s4;s9;s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26072.inp" -scrdir="/scratch/" chk=000221698-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 000221698 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000449 0.000089 0.090178 0.026718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.367832e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1285.3229809540 212 488 212 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,14,12,10,11,6,7,8,9,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s5;s6;s7;s10s11;s4;s4;s9;s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406394 0.000000 1.477422 1.482808 0.000000 2.483834 2.508937 3.049170 0.000000 1.491851 2.680112 2.476652 1.579103 0.000000 2.413060 2.497034 1.540169 4.116861 3.739779 0.000000 2.509613 2.415572 1.540024 4.110753 3.215211 2.553117 0.000000 2.595568 1.472220 2.428983 1.565705 2.515592 3.178694 3.693487 0.000000 2.426218 4.211236 3.759319 2.686132 1.550046 4.833138 4.338565 3.907570 0.000000 2.996686 3.865952 2.554265 5.226602 4.470265 1.547673 2.987231 4.571318 5.204729 0.000000 3.091269 3.814562 2.557120 5.236251 4.061358 2.979384 1.547624 4.949237 4.774558 2.548011 0.000000 3.642604 4.307480 2.987085 5.925525 4.943222 2.548134 2.561130 5.355208 5.673069 1.547111 1.547897 0.000000 3.775474 3.220456 4.101056 1.550967 2.567193 5.348812 4.811765 2.525931 3.501170 6.516872 6.097701 7.000125 0.000000 3.290227 3.777441 4.143771 1.547826 2.613788 4.854135 5.398435 2.501887 3.036543 5.861353 6.335610 6.826250 2.560647 0.000000 2.818915 4.894399 4.043682 4.015004 2.545118 5.020105 4.200146 4.977741 1.548822 4.955559 4.151452 5.126594 4.811388 4.505696 0.000000 3.837138 5.159698 5.015476 3.244531 2.580245 6.232738 5.452416 4.731680 1.549512 6.708292 6.016199 7.076232 3.414840 3.486750 2.527595 0.000000 2.125032 2.685230 2.612251 2.190651 1.112626 4.095845 2.828596 2.952928 2.174225 4.812119 3.811032 4.955374 2.570780 3.509483 2.784547 2.812205 0.000000 3.359926 2.653475 2.146789 4.737230 4.538359 1.107015 2.814000 3.542376 5.775242 2.188492 3.373824 2.817584 5.795063 5.578213 5.986828 7.097574 4.732708 0.000000 2.594616 2.782170 2.173667 3.912648 3.834072 1.105337 3.502592 2.930928 4.849202 2.196428 3.981948 3.512864 5.275848 4.325951 5.267758 6.239215 4.434816 1.787933 0.000000 2.739631 2.663779 2.173599 3.901817 2.913656 3.502563 1.105881 3.822753 3.969956 3.981895 2.200453 3.524590 4.313853 5.306056 3.852994 4.838109 2.186419 3.816448 4.326372 0.000000 3.431126 2.560715 2.148000 4.715749 4.092341 2.831617 1.107170 4.009914 5.347500 3.416870 2.193484 2.860882 5.265389 6.058652 5.294959 6.388659 3.639986 2.641115 3.826316 1.777132 0.000000 2.667492 2.126711 2.620480 2.209645 3.007204 2.835511 4.101950 1.108231 4.196830 4.189726 5.137324 5.248388 3.450308 2.537495 5.214891 5.208735 3.693534 3.289496 2.230926 4.459148 4.449885 0.000000 3.683456 2.056995 3.341834 2.212310 3.439732 4.004904 4.453260 1.103449 4.814604 5.486910 5.825704 6.224852 2.573439 2.994641 5.966706 5.417595 3.711686 4.127496 3.733534 4.518944 4.558574 1.800938 0.000000 2.662757 4.598581 4.110587 2.899868 2.162527 4.899710 4.960384 4.041980 1.108255 5.231180 5.312554 5.958393 3.967020 2.694239 2.163792 2.173868 3.076868 5.912672 4.689718 4.788429 5.958998 4.059020 4.967867 0.000000 3.975705 4.670359 3.508582 6.076570 5.461499 2.185145 3.995685 5.284067 6.170175 1.106995 3.512922 2.194653 7.414385 6.567867 5.945274 7.694298 5.870169 2.517917 2.531901 5.034252 4.251931 4.737223 6.124841 6.072587 0.000000 2.683340 4.219731 2.827201 5.043083 4.137887 2.176192 3.379896 4.688418 4.569025 1.106997 2.817811 2.181984 6.418929 5.499736 4.222259 6.109956 4.627796 3.094561 2.505793 4.189821 4.077215 4.263915 5.709497 4.478900 1.783168 0.000000 2.812047 4.190335 2.848255 5.074800 3.697120 3.394242 2.176130 5.090230 4.071689 2.821262 1.107489 2.177693 5.999171 6.039385 3.214354 5.329603 3.554521 4.059336 4.218918 2.498853 3.096882 5.246059 6.067036 4.593341 3.831377 2.638929 0.000000 4.097482 4.591559 3.508221 6.088330 4.883638 3.980314 2.182478 5.833475 5.545006 3.512547 1.106989 2.195279 6.773093 7.281580 4.780769 6.644703 4.434765 4.192707 5.026759 2.542598 2.506397 6.125947 6.633368 6.194967 4.361797 3.833138 1.781243 0.000000 4.417126 5.372693 3.995671 6.815960 5.713942 3.511396 3.518963 6.357606 6.220152 2.191958 2.190112 1.107198 7.926382 7.628109 5.447005 7.631798 5.750161 3.830988 4.360549 4.364783 3.868744 6.194920 7.269849 6.459334 2.537889 2.511953 2.497231 2.538599 0.000000 4.369606 4.462962 3.388246 6.434802 5.619572 2.820664 2.844657 5.647252 6.531696 2.182436 2.184142 1.110152 7.411599 7.422168 6.093435 7.889442 5.537388 2.636774 3.832533 3.861841 2.697731 5.574083 6.377855 6.854856 2.510075 3.095360 3.092734 2.508455 1.781346 0.000000 4.243467 4.141768 4.808930 2.222914 2.822902 6.129383 5.379382 3.512742 3.289591 7.150233 6.536375 7.565690 1.103021 2.922302 4.593374 2.732391 2.757295 6.674085 6.083696 4.731590 5.948670 4.356280 3.662554 3.835503 8.099595 6.923245 6.285074 7.154622 8.413514 8.073665 0.000000 3.904837 2.892190 3.893904 2.193270 2.832651 5.245387 4.316217 2.698613 3.978280 6.430110 5.708363 6.703809 1.106337 3.512794 5.050229 3.973022 2.425182 5.541765 5.373239 3.722059 4.618073 3.776159 2.658367 4.630971 7.360896 6.477224 5.756089 6.255170 7.667888 7.000852 1.787981 0.000000 4.608887 3.755080 4.834468 2.195610 3.535423 5.921866 5.669159 2.816528 4.436879 7.210309 7.016040 7.805057 1.106856 2.743155 5.829030 4.284224 3.647507 6.272113 5.709745 5.261044 6.003483 3.640227 2.460970 4.729751 8.022581 7.164070 6.983227 7.718030 8.771241 8.144779 1.784375 1.788776 0.000000 4.139321 4.112868 4.744019 2.190807 3.560200 5.313805 6.065898 2.667764 4.133045 6.472488 7.116092 7.509833 2.855140 1.107304 5.603259 4.466910 4.352796 5.890589 4.670014 6.026437 6.582141 2.622208 2.775502 3.784210 7.080065 6.226519 6.935289 8.066168 8.369648 7.997989 3.368914 3.799735 2.592936 0.000000 3.011470 3.959105 3.995847 2.198895 2.801479 4.420826 5.357923 2.797409 3.057698 5.262341 6.086908 6.380182 3.523622 1.105740 4.339216 3.868825 3.861391 5.253814 3.763606 5.446122 6.078355 2.421438 3.498883 2.411094 5.874814 4.797625 5.736753 7.108385 7.100311 7.041599 3.896477 4.364267 3.792236 1.787655 0.000000 3.930216 4.670191 4.962078 2.218939 2.988900 5.784308 6.077270 3.492704 2.913704 6.665196 6.940421 7.557276 2.798612 1.103944 4.437714 2.927573 3.811112 6.566981 5.311339 5.836585 6.820055 3.630142 3.932560 2.539466 7.418246 6.184061 6.509473 7.838112 8.292174 8.232358 2.731513 3.854985 3.003453 1.780160 1.790230 0.000000 3.222497 4.936737 4.153643 4.339910 2.819589 5.306467 3.930483 5.256086 2.201095 5.264376 3.901839 5.130350 4.868204 5.118801 1.108027 2.797878 2.600796 6.154270 5.738374 3.362786 4.974846 5.675417 6.175384 3.095282 6.319264 4.695030 3.032154 4.311798 5.465433 6.015438 4.607696 4.889020 5.952797 6.180867 5.119824 5.068051 0.000000 3.824212 5.965275 5.111757 4.858443 3.509853 5.990204 5.274598 5.935787 2.193786 5.796015 5.082233 5.985822 5.602112 5.105867 1.105981 2.746528 3.797773 6.995602 6.163966 4.920750 6.373573 6.109487 6.913028 2.509405 6.718500 4.946490 4.062836 5.649214 6.162862 7.004167 5.230529 5.940873 6.579308 6.212124 4.890063 4.844256 1.788112 0.000000 2.436555 4.707570 3.593906 4.260972 2.782177 4.311050 3.781849 4.920445 2.197419 4.012492 3.465264 4.225910 5.296130 4.746408 1.101422 3.496859 3.135319 5.313922 4.601195 3.717643 4.885554 4.988050 5.984305 2.506631 4.959918 3.209830 2.473998 4.200218 4.469489 5.253842 5.281314 5.484242 6.282342 5.809322 4.368331 4.887237 1.789299 1.795246 0.000000 4.154445 5.166972 5.109835 3.561104 2.823561 6.480771 5.272054 4.966188 2.203184 6.983948 5.904688 7.136624 3.371335 4.171614 2.833710 1.107321 2.601105 7.247835 6.645303 4.475519 6.140572 5.626538 5.570381 3.102652 8.031258 6.498672 5.293625 6.380061 7.717917 7.878425 2.601591 3.658132 4.322578 5.083528 4.681099 3.724482 2.652238 3.170224 3.846529 0.000000 4.607136 6.176350 5.886123 4.270583 3.527859 7.017275 6.271328 5.747215 2.185257 7.316667 6.632460 7.669646 4.491279 4.290445 2.698650 1.105702 3.792034 7.945934 7.006986 5.674724 7.264161 6.124740 6.469014 2.538848 8.275991 6.597480 5.815857 7.225083 8.099665 8.562040 3.742698 5.067822 5.304777 5.273476 4.526545 3.590262 3.052128 2.449988 3.718996 1.784238 0.000000 4.259566 5.264761 5.378332 3.002294 2.912947 6.557249 6.009011 4.566948 2.226282 7.220517 6.750662 7.733646 2.970201 2.957793 3.510836 1.103004 3.265388 7.376358 6.420357 5.430618 6.862756 5.046612 5.091756 2.520718 8.158937 6.669859 6.158337 7.439375 8.372504 8.489093 2.190963 3.754248 3.626479 3.788611 3.552458 2.186837 3.847761 3.741011 4.377772 1.788867 1.780753 0.000000 C14H26O2 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 0 200.14859999999993 AuxInfo=1/0/N:15,16,13,14,12,10,11,6,7,8,9,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s5;s6;s7;s10s11;s4;s4;s9;s9;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7977847 0.3992001 0.3235291 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54370 LenC2= 10421 LenP2D= 34216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.46D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.190906798820 -698.310925560699 -0.120018761878 -698.590002592022 -0.279077031324 -698.589767348274 0.000235243748 -698.595172273919 -0.005404925645 -698.595439370498 -0.000267096579 -698.595454071609 -0.000014701111 -698.595456634276 -0.000002562666 -698.595294485070 0.000162149206 -698.595295960844 -0.000001475775 -698.595295921143 0.000000039701 -698.595296002425 -0.000000081282 -698.595296005250 -0.000000002826 -698.595296005863 -0.000000000612 -698.595296005866 -0.000000000003 -698.595296005855 0.000000000011 -698.595296006 16 6.948855869171e+02 -4.196836483640e+03 1.518032619763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 939524096 MDV= 684473396 LenX= 684473396 LenY= 684428011 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738111. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 1.36D+02 1.90D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 1.10D+01 3.34D-01. 126 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 2.20D-02 1.12D-02. 126 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 5.15D-06 1.58D-04. 52 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 2.30D-10 1.41D-06. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 1.15D-14 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 559 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.910 -3.202 150.734 0.411 2.053 132.171 248.512 -0.843 238.576 -1.898 -3.137 231.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3545.500S Fri Dec 1 16:34:08 2017 -18.75485 -18.75364 -9.98754 -9.94079 -9.93198 -9.91157 -9.90026 -9.88513 -9.88476 -9.88437 -9.88422 -9.88396 -9.88267 -9.88207 -9.87925 -9.87259 -0.95862 -0.88921 -0.75635 -0.72917 -0.70729 -0.66620 -0.65768 -0.61780 -0.60815 -0.60313 -0.59341 -0.54652 -0.52868 -0.51053 -0.48856 -0.46591 -0.44458 -0.43136 -0.42249 -0.40832 -0.39766 -0.38697 -0.37944 -0.37094 -0.36570 -0.35433 -0.34871 -0.34561 -0.34133 -0.33793 -0.33080 -0.32930 -0.32442 -0.31428 -0.30909 -0.29717 -0.29296 -0.29039 -0.28202 -0.27857 -0.27559 -0.27358 -0.26582 -0.26516 -0.23508 -0.21458 -0.18982 0.05744 0.06594 0.07787 0.09013 0.09518 0.10051 0.10852 0.11320 0.11700 0.11815 0.12032 0.12388 0.13248 0.13878 0.14270 0.14596 0.14886 0.15257 0.15608 0.16075 0.16450 0.17051 0.17300 0.17679 0.17901 0.18349 0.18989 0.19519 0.19853 0.20128 0.20611 0.20912 0.21501 0.22029 0.22151 0.22872 0.23668 0.23982 0.24452 0.25054 0.26149 0.26382 0.26969 0.28395 0.29110 0.30086 0.30698 0.31223 0.32073 0.32349 0.32846 0.33203 0.34824 0.35458 0.35746 0.37012 0.37265 0.37535 0.37903 0.39813 0.40894 0.41969 0.42247 0.42918 0.43154 0.44304 0.44785 0.46185 0.47718 0.48112 0.49481 0.49957 0.51811 0.52004 0.53415 0.54836 0.55981 0.56923 0.58546 0.60876 0.65408 0.68696 0.71805 0.73361 0.74172 0.80629 0.82449 0.85519 0.87165 0.88507 0.89387 0.91749 0.93387 0.94743 0.96239 0.97229 0.98750 1.00417 1.01454 1.02909 1.03449 1.04736 1.06109 1.08600 1.09353 1.09712 1.10798 1.12486 1.12761 1.14434 1.14527 1.14889 1.16796 1.17009 1.17723 1.19286 1.20321 1.22183 1.23553 1.25758 1.27229 1.28700 1.29839 1.32291 1.34718 1.35550 1.39190 1.43773 1.45611 1.47514 1.57161 1.79084 1.89898 22.43968 22.49558 22.56179 22.58124 22.62073 22.62888 22.63459 22.64955 22.66207 22.67438 22.68257 22.70215 22.70515 22.73595 41.60058 41.62629 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O 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 -0.327597 -0.284636 0.433399 0.379414 -0.036510 -0.477874 -0.500507 -0.432996 -0.090670 -0.390356 -0.381498 -0.389007 -0.787804 -0.788166 -0.718461 -0.725770 0.186398 0.208000 0.206393 0.209055 0.221273 0.203323 0.223339 0.216683 0.194657 0.216594 0.214671 0.195828 0.201058 0.187404 0.238034 0.235423 0.209238 0.213924 0.231223 0.218020 0.194854 0.205631 0.247385 0.208719 0.216062 0.215854 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 -0.327597 -0.284636 0.433399 0.379414 0.149888 -0.063482 -0.070180 -0.006335 0.126012 0.020894 0.029001 -0.000544 -0.105109 -0.124999 -0.070591 -0.085134 0.00000 2.96542429e-01 1.28365116e-01 -1.25881586e-01 1.74910351e+02 -3.20197965e+00 1.50734453e+02 4.11191216e-01 2.05317152e+00 1.32170511e+02 -27.9195 -10.1848 0.0006 0.0007 0.0007 9.5984 41.9193 75.5275 89.5315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.9469 75.3672 89.4705 104.4627 147.7238 169.1500 186.4708 195.4241 229.0639 235.9773 243.7985 257.9297 259.2573 290.5281 300.2015 309.4193 337.7725 366.3447 378.7361 396.0574 410.4470 428.6023 440.8716 462.5027 482.7074 507.9746 530.7650 550.9408 632.9111 723.6419 760.7362 768.6735 813.9465 837.2488 852.1745 878.2219 894.1338 905.9703 912.1614 916.0963 921.7447 927.3846 939.3331 943.3645 959.3582 974.3377 975.2365 1009.4033 1015.0291 1043.3693 1053.9488 1071.7818 1095.0502 1116.5689 1135.2258 1143.4813 1151.9112 1179.7326 1186.4882 1208.0050 1219.2028 1236.6947 1248.6311 1260.1226 1267.3655 1276.0902 1284.5888 1304.7421 1318.7261 1324.1039 1329.6863 1336.8222 1340.4039 1344.5010 1355.5855 1357.9208 1372.3771 1377.1598 1392.7072 1399.3631 1446.7184 1456.5799 1457.6860 1458.4284 1461.2303 1466.9533 1467.5174 1472.0705 1473.9336 1477.2382 1479.4685 1483.8115 1491.3290 1496.7369 2947.9326 2964.9656 2971.5592 2972.0455 2975.5269 2976.8844 2982.5609 2984.1231 2986.7377 2993.7126 2996.6797 2997.9858 3030.1407 3038.9704 3047.4458 3055.3046 3057.8670 3058.4520 3063.5679 3064.1587 3067.6581 3070.5146 3080.1655 3086.1767 3093.1449 3105.7269 3.0968 3.1791 2.6295 3.0121 2.8479 1.6356 2.1463 1.4279 1.6027 2.1294 1.1052 1.1851 1.9682 2.4486 2.4844 2.2928 2.3142 2.4013 2.7414 2.3299 2.5598 2.6927 3.0813 2.4438 2.9419 2.7198 2.8279 2.9574 4.3466 4.2028 2.9981 1.5069 2.4770 2.5099 2.1593 2.0195 2.4807 2.1381 2.2349 1.8772 1.3109 1.5265 2.0049 1.8851 1.6562 1.8156 1.7745 3.1029 1.4842 2.3090 2.6511 1.2315 1.4998 2.1895 1.9475 1.8557 2.4087 1.9236 2.0269 2.4230 2.8229 1.7754 1.3604 1.2672 1.3571 1.4358 1.4512 1.3784 1.5534 1.3574 1.4724 1.4118 1.4474 1.4394 1.3399 1.4114 1.2082 1.2020 1.2117 1.1992 1.0873 1.0829 1.0903 1.0729 1.0573 1.0605 1.0788 1.0523 1.0880 1.0510 1.0537 1.0510 1.0556 1.0537 1.0820 1.0625 1.0384 1.0369 1.0385 1.0395 1.0595 1.0606 1.0603 1.0621 1.0812 1.0625 1.0959 1.1008 1.1017 1.1020 1.0989 1.0985 1.0988 1.1024 1.0980 1.1012 1.0997 1.0981 1.0962 1.0975 0.0031 0.0106 0.0124 0.0194 0.0366 0.0276 0.0440 0.0321 0.0495 0.0699 0.0387 0.0465 0.0779 0.1218 0.1319 0.1293 0.1556 0.1899 0.2317 0.2153 0.2541 0.2914 0.3529 0.3080 0.4039 0.4135 0.4694 0.5289 1.0258 1.2967 1.0223 0.5246 0.9669 1.0366 0.9239 0.9177 1.1685 1.0340 1.0956 0.9282 0.6562 0.7735 1.0423 0.9884 0.8981 1.0155 0.9944 1.8627 0.9009 1.4810 1.7351 0.8335 1.0596 1.6083 1.4787 1.4296 1.8831 1.5774 1.6812 2.0833 2.4723 1.5998 1.2497 1.1855 1.2843 1.3775 1.4109 1.3826 1.5917 1.4022 1.5339 1.4865 1.5322 1.5331 1.4507 1.5334 1.3408 1.3431 1.3847 1.3835 1.3409 1.3537 1.3649 1.3446 1.3300 1.3446 1.3689 1.3435 1.3927 1.3513 1.3589 1.3633 1.3833 1.3908 5.5400 5.5033 5.4022 5.3965 5.4174 5.4276 5.5532 5.5647 5.5727 5.6084 5.7208 5.6265 5.9288 5.9900 6.0279 6.0610 6.0540 6.0542 6.0761 6.0986 6.0877 6.1168 6.1470 6.1622 6.1794 6.2369 0.3293 0.3254 0.0776 0.6734 0.4137 0.6341 0.2794 0.4607 1.1813 0.5863 0.1272 0.5057 0.4548 1.7120 5.0591 0.3121 0.0662 1.1312 2.3550 7.4832 4.7630 2.5281 1.8103 2.1009 0.2056 3.0123 3.6257 5.5878 2.1477 1.7506 1.8937 2.1152 19.1457 10.8819 4.2127 22.3901 23.2180 4.0899 8.7929 19.4752 3.9153 8.3859 3.7569 15.6133 13.5354 11.5667 9.4462 57.2436 4.4399 40.4663 168.6671 2.4966 1.2618 1.0222 6.9025 2.2289 22.9198 4.2769 1.6154 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