Gaussian 09 GINC-KIMIK2029 CBGUSER 000093971 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.12179999999984 0 1 AuxInfo=1/0/N:23,19,22,21,12,20,13,18,17,14,16,15,11,10,9,4,8,7,5,6,2,3,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s5s13;s1s6s14;s2s3;s7s16;s8s17;s2s12;s9s18;s3s20;s10s15;s11s21;s12;s13;s14;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14276.inp" -scrdir="/scratch/" chk=000093971.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093971 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 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 12 15 16 19 16 21 13 38 14 39 15 40 17 41 18 42 20 43 22 44 23 45 13 19 24 14 25 15 26 22 17 27 18 28 20 29 30 31 21 32 23 33 34 35 36 37 1.4404 1.437 1.4264 1.4194 1.429 1.4321 1.4255 0.9725 1.4213 0.9725 1.43 0.9713 1.4232 0.9726 1.4295 0.9719 1.4256 0.9719 1.4106 0.9725 1.409 0.9724 1.5277 1.5221 1.0961 1.5174 1.0946 1.5304 1.0956 1.5234 1.5295 1.0973 1.5275 1.097 1.5299 1.0971 1.0944 1.0963 1.5347 1.0978 1.5263 1.0981 1.0946 1.094 1.095 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 16 16 13 14 15 17 18 20 22 23 1 1 1 13 13 19 4 4 4 12 12 14 5 5 5 13 13 15 1 1 1 6 6 14 2 2 2 3 3 17 7 7 7 16 16 18 8 8 8 17 17 20 2 2 2 12 12 30 9 9 9 18 18 21 3 3 3 20 20 23 10 10 10 15 15 34 11 11 11 21 21 36 1 2 3 4 5 6 7 8 9 10 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 19 21 38 39 40 41 42 43 44 45 13 19 24 19 24 24 12 14 25 14 25 25 13 15 26 15 26 26 6 14 22 14 22 22 3 17 27 17 27 27 16 18 28 18 28 28 17 20 29 20 29 29 12 30 31 30 31 31 18 21 32 21 32 32 20 23 33 23 33 33 15 34 35 34 35 35 21 36 37 36 37 37 109.4659 111.3538 113.3207 107.3843 107.5279 109.1497 107.7351 107.6693 107.7557 107.7265 107.791 107.2158 107.6225 106.7573 113.0638 112.2024 109.6482 109.4037 108.8072 107.9209 103.6367 113.0754 113.8619 108.2799 111.9611 108.8225 102.3418 113.1577 112.1524 110.011 105.4826 108.9218 108.1273 109.2847 114.9112 112.2487 112.5848 106.7518 110.4662 107.1349 107.3075 110.301 109.3437 107.2432 111.6758 109.4905 108.67 109.0843 108.2825 106.6734 110.589 110.7921 111.2858 109.5146 109.8833 109.4921 109.3209 109.7513 108.8643 108.0408 110.3263 107.6644 111.1982 109.5872 109.9373 110.8712 106.9718 108.9113 112.0509 110.2444 107.6531 108.3018 108.3098 107.4389 111.581 111.7472 109.3109 108.1269 108.0258 108.7253 111.4774 111.5965 108.787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 15 15 15 12 12 12 19 19 19 16 16 16 21 21 21 16 16 16 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 1 1 1 19 19 19 24 24 24 1 1 1 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 5 5 5 13 13 13 26 26 26 1 1 1 6 6 6 14 14 14 2 2 2 3 3 3 27 27 27 7 7 7 16 16 16 28 28 28 8 8 8 17 17 17 29 29 29 9 9 9 18 18 18 32 32 32 3 3 3 20 20 20 33 33 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 15 15 15 16 16 16 19 19 19 16 16 16 21 21 21 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 22 22 22 23 23 23 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 13 19 24 6 14 22 3 17 27 12 30 31 2 17 27 20 23 33 12 14 25 13 15 26 1 14 22 16 18 28 17 20 29 18 21 32 15 34 35 21 36 37 4 14 25 4 14 25 4 14 25 2 30 31 2 30 31 2 30 31 5 15 26 5 15 26 5 15 26 1 6 22 1 6 22 1 6 22 10 34 35 10 34 35 10 34 35 7 18 28 7 18 28 7 18 28 8 20 29 8 20 29 8 20 29 9 21 32 9 21 32 9 21 32 3 23 33 3 23 33 3 23 33 11 36 37 11 36 37 11 36 37 2.0948 124.0159 -118.3326 93.7839 -22.6054 -146.4537 54.6001 -179.9974 -62.5012 -179.996 -59.9001 59.621 66.2095 -60.3442 -176.9185 60.2828 -177.2745 -61.1892 -64.5983 -177.1811 58.8129 65.1946 177.2756 -58.1835 -83.9443 30.7742 156.5141 -57.781 65.3972 -176.9448 -171.6894 67.8996 -51.9715 67.7397 -170.5113 -50.538 -59.1626 62.0036 179.9768 -59.01 61.7653 179.6641 -96.6668 19.2564 143.0241 144.8819 -99.195 24.5728 20.2359 136.1591 -100.0732 61.451 -58.9882 -178.3242 179.6657 59.2265 -60.1095 -54.3106 -174.7499 65.9142 -156.8749 84.7367 -36.1543 86.7808 -31.6076 -152.4986 -36.4712 -154.8597 84.2494 -82.0041 160.3302 37.9727 33.7449 -83.9208 153.7217 155.3277 37.6619 -84.6955 -62.2812 178.5971 55.8687 57.9305 -61.1912 176.0804 179.6619 60.5403 -62.1881 50.1775 -71.6308 167.9656 176.5435 54.7352 -65.6684 -66.9894 171.2023 50.7987 68.3983 -172.6179 -48.7387 -169.243 -50.2592 73.62 -48.3603 70.6235 -165.4973 -69.5841 169.2068 47.4571 170.9475 49.7384 -72.0114 47.3526 -73.8564 164.3938 -173.9787 66.5822 -53.2933 -54.1178 -173.5568 66.5676 67.4279 -52.0111 -171.8867 57.9603 -60.6407 177.4912 179.6628 61.0618 -60.8063 -58.9587 -177.5597 60.5722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14545 LenP2D= 45315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.64D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00261 0.00473 0.00529 0.00656 0.00746 0.00893 0.00935 0.01055 0.01231 0.01291 0.01308 0.01357 0.01413 0.01655 0.01856 0.02515 0.03022 0.03375 0.03448 0.03782 0.03948 0.04497 0.04643 0.04794 0.04874 0.05034 0.05110 0.05241 0.05342 0.05460 0.05619 0.05793 0.05832 0.05913 0.06053 0.06156 0.06215 0.06453 0.06545 0.06837 0.06949 0.07228 0.07376 0.07555 0.07912 0.08207 0.08450 0.09631 0.09941 0.10831 0.11000 0.11357 0.11436 0.11664 0.11741 0.11989 0.13199 0.13305 0.13800 0.14124 0.14798 0.15595 0.15769 0.15957 0.16060 0.16083 0.16439 0.16546 0.16760 0.17319 0.17788 0.18382 0.19241 0.19654 0.20376 0.21660 0.21864 0.22841 0.24485 0.26001 0.26752 0.27563 0.28343 0.28845 0.29086 0.29628 0.30191 0.30615 0.32004 0.32511 0.33778 0.33903 0.33928 0.33975 0.34040 0.34067 0.34104 0.34189 0.34229 0.34285 0.34328 0.34419 0.34552 0.35099 0.35169 0.36697 0.38527 0.39334 0.40239 0.41233 0.41378 0.41710 0.41957 0.42505 0.43240 0.43587 0.44231 0.46249 0.51057 0.52372 0.52634 0.52850 0.52904 0.53093 0.53307 0.53630 0.54073 1.73298 RFO step: Lambda=-1.36429696D-06. 1 2 3 0.00167595 0.00000138 0.00000000 0.00000105 0.00000067 0.00000067 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 R46 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.81865 2.81829 2.76955 2.78737 2.74814 2.84018 2.80242 1.86816 2.74475 1.90650 2.74372 1.89421 2.77534 1.88033 2.77192 1.87405 2.75952 1.87519 2.74685 1.88135 2.79925 1.87540 2.94804 2.89367 2.09366 2.93374 2.08639 2.93374 2.08507 2.91094 2.91734 2.09072 2.91839 2.08441 2.90401 2.09946 2.08652 2.09869 2.90020 2.10297 2.88457 2.09102 2.10022 2.07798 2.09257 2.07764 1.88853 1.98382 1.97332 1.93064 1.99741 1.90336 1.85834 1.88428 1.87528 1.85648 1.85866 1.84530 1.92449 1.88115 1.93539 1.94589 1.92915 1.94863 1.85576 1.93231 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-0.00086 0.00040 0.00026 0.00035 0.00084 0.00070 0.00079 0.00115 0.00101 0.00110 -0.00016 0.00010 0.00004 -0.00030 -0.00003 -0.00009 0.00008 0.00034 0.00028 0.00067 0.00060 0.00066 0.00026 0.00019 0.00025 0.00027 0.00020 0.00026 -0.00057 -0.00035 -0.00059 -0.00051 -0.00029 -0.00053 -0.00061 -0.00040 -0.00063 0.00043 0.00035 0.00051 0.00037 0.00029 0.00045 0.00056 0.00048 0.00064 0.00041 0.00017 0.00038 0.00049 0.00026 0.00046 0.00044 0.00020 0.00041 2.81849 2.81888 2.76981 2.78703 2.74794 2.84016 2.80243 1.86816 2.74460 1.90612 2.74355 1.89422 2.77544 1.88042 2.77205 1.87411 2.75952 1.87519 2.74705 1.88135 2.79910 1.87541 2.94801 2.89352 2.09376 2.93374 2.08638 2.93362 2.08506 2.91097 2.91713 2.09071 2.91832 2.08445 2.90406 2.09949 2.08652 2.09870 2.90039 2.10297 2.88462 2.09104 2.10014 2.07795 2.09259 2.07769 1.88858 1.98387 1.97340 1.93050 1.99603 1.90327 1.85844 1.88420 1.87530 1.85629 1.85883 1.84531 1.92422 1.88146 1.93587 1.94561 1.92890 1.94831 1.85566 1.93244 1.80027 1.98439 1.93443 1.88946 1.99877 1.91533 1.76008 1.94280 1.95178 1.94993 1.78338 1.92173 1.92852 1.83184 2.05157 1.96192 1.83490 1.93951 1.94648 1.82271 1.96175 1.94590 1.92402 1.83760 1.93997 1.90708 1.90616 1.93019 1.85898 1.92725 1.94189 1.90561 1.89951 1.90549 1.91870 1.90148 1.91081 1.91412 1.91317 1.95001 1.88087 1.93075 1.88263 1.89540 1.92369 1.87823 1.82974 1.89333 2.01093 1.92443 1.92126 1.94718 1.93911 1.86360 1.87831 1.93309 1.90276 1.91864 1.90951 1.86424 1.94084 1.92285 1.90611 0.15840 2.25192 -1.92434 1.47767 -0.58420 -2.77722 0.98700 3.10776 -1.04875 -2.55971 -0.46333 1.63346 1.06361 -0.99217 -3.11511 1.11235 -3.02181 -0.96963 -1.21055 3.12166 1.01915 -2.01203 -0.06409 2.14759 -1.30906 0.66387 2.89186 -0.76644 1.39693 -2.83250 -0.94163 -3.05392 1.16954 0.80818 2.87337 -1.30574 -0.62770 1.46831 -2.74206 -1.11365 1.02238 3.08350 -1.65457 0.33111 2.42713 2.54277 -1.75475 0.34127 0.38531 2.37098 -1.81618 1.01756 -1.08367 3.09975 3.05548 0.95425 -1.14551 -1.06070 3.12126 1.02149 -2.79770 1.38161 -0.69114 1.43350 -0.67038 -2.74312 -0.69648 -2.80036 1.41008 -1.25464 2.95149 0.85046 0.76955 -1.30751 2.87465 2.83578 0.75873 -1.34231 -1.40578 2.74598 0.66762 0.69527 -1.43616 2.76867 2.84615 0.71473 -1.36363 0.89005 -1.26429 2.91399 3.02085 0.86651 -1.23839 -1.22211 2.90674 0.80184 1.15216 -3.06869 -0.97181 -2.96423 -0.90189 1.19499 -0.85878 1.20355 -2.98275 -1.09040 3.12865 1.04391 3.08799 1.02386 -1.06088 0.98751 -1.07662 3.12183 3.08219 1.04857 -1.13897 -1.09302 -3.12664 0.96901 0.97369 -1.05994 3.03571 0.96220 -1.15516 3.01211 3.02317 0.90581 -1.21011 -1.07084 3.09498 0.97907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000326 0.000053 0.009534 0.001676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.572848e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 12 15 16 19 16 21 13 38 14 39 15 40 17 41 18 42 20 43 22 44 23 45 13 19 24 14 25 15 26 22 17 27 18 28 20 29 30 31 21 32 23 33 34 35 36 37 1.4916 1.4914 1.4656 1.475 1.4543 1.503 1.483 0.9886 1.4525 1.0089 1.4519 1.0024 1.4686 0.995 1.4668 0.9917 1.4603 0.9923 1.4536 0.9956 1.4813 0.9924 1.56 1.5313 1.1079 1.5525 1.1041 1.5525 1.1034 1.5404 1.5438 1.1064 1.5443 1.103 1.5367 1.111 1.1041 1.1106 1.5347 1.1128 1.5264 1.1065 1.1114 1.0996 1.1073 1.0994 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 16 16 13 14 15 17 18 20 22 23 1 1 1 13 13 19 4 4 4 12 12 14 5 5 5 13 13 15 1 1 1 6 6 14 2 2 2 3 3 17 7 7 7 16 16 18 8 8 8 17 17 20 2 2 2 12 12 30 9 9 9 18 18 21 3 3 3 20 20 23 10 10 10 15 15 34 11 11 11 21 21 36 1 2 3 4 5 6 7 8 9 10 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 19 21 38 39 40 41 42 43 44 45 13 19 24 19 24 24 12 14 25 14 25 25 13 15 26 15 26 26 6 14 22 14 22 22 3 17 27 17 27 27 16 18 28 18 28 28 17 20 29 20 29 29 12 30 31 30 31 31 18 21 32 21 32 32 20 23 33 23 33 33 15 34 35 34 35 35 21 36 37 36 37 37 108.2049 113.6645 113.0626 110.6175 114.4434 109.0546 106.4748 107.9616 107.4455 106.3684 106.4936 105.728 110.2649 107.7821 110.8896 111.4912 110.532 111.6486 106.3275 110.713 103.1437 113.688 110.8326 108.1986 114.5442 109.7571 100.8295 111.3336 111.8399 111.7152 102.2029 110.1154 110.4994 104.9211 117.556 112.4131 105.1473 111.1229 111.5151 104.4151 112.4135 111.5095 110.2408 105.2679 111.1512 109.2694 109.2114 110.5941 106.5158 110.4229 111.2581 109.1799 108.8351 109.2055 109.9458 108.9254 109.4776 109.657 109.6146 111.7275 107.78 110.6261 107.8594 108.5964 110.2125 107.6135 104.8357 108.4775 115.2128 110.2603 110.0904 111.5598 111.1016 106.7814 107.6145 110.7584 109.0265 109.9319 109.3972 106.8095 111.1983 110.1801 109.2186 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 15 15 15 12 12 12 19 19 19 16 16 16 21 21 21 16 16 16 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 1 1 1 19 19 19 24 24 24 1 1 1 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 5 5 5 13 13 13 26 26 26 1 1 1 6 6 6 14 14 14 2 2 2 3 3 3 27 27 27 7 7 7 16 16 16 28 28 28 8 8 8 17 17 17 29 29 29 9 9 9 18 18 18 32 32 32 3 3 3 20 20 20 33 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 12 12 12 15 15 15 16 16 16 19 19 19 16 16 16 21 21 21 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 22 22 22 23 23 23 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 13 19 24 6 14 22 3 17 27 12 30 31 2 17 27 20 23 33 12 14 25 13 15 26 1 14 22 16 18 28 17 20 29 18 21 32 15 34 35 21 36 37 4 14 25 4 14 25 4 14 25 2 30 31 2 30 31 2 30 31 5 15 26 5 15 26 5 15 26 1 6 22 1 6 22 1 6 22 10 34 35 10 34 35 10 34 35 7 18 28 7 18 28 7 18 28 8 20 29 8 20 29 8 20 29 9 21 32 9 21 32 9 21 32 3 23 33 3 23 33 3 23 33 11 36 37 11 36 37 11 36 9.017 128.9414 -110.3251 84.7151 -33.4353 -159.1156 56.5857 178.0953 -60.0311 -146.6977 -26.563 93.566 60.9524 -56.8492 -178.4836 63.7499 -173.127 -55.535 -69.4256 178.7846 58.3229 -115.2932 -3.7282 123.0394 -75.0117 38.0547 165.6986 -43.9313 80.0337 -162.3081 -53.9335 -174.9582 67.0249 46.2711 164.5971 -74.8464 -35.9614 84.1206 -157.1056 -63.8503 58.5251 176.6196 -94.7574 19.026 139.109 145.7291 -100.4875 19.5955 22.106 135.8894 -104.0277 58.2903 -62.1317 177.5742 175.0467 54.6247 -65.6694 -60.7818 178.7961 58.502 -160.3042 79.1594 -39.6132 82.1045 -38.432 -157.2045 -39.9198 -160.4562 80.7712 -71.8176 169.1705 48.8285 44.0898 -74.9221 164.7358 162.4948 43.4829 -76.8592 -80.5684 157.3181 38.2316 39.7878 -82.3257 158.5879 163.0068 40.8933 -78.1932 51.005 -72.4444 166.9571 173.0988 49.6494 -70.9492 -70.0259 166.5246 45.9261 65.9753 -175.8575 -55.7184 -169.8528 -51.6856 68.4535 -49.22 68.9472 -170.9138 -62.4429 179.2784 59.8455 176.9582 58.6795 -60.7534 56.6154 -61.6633 178.9038 176.5719 60.0583 -65.2875 -62.6464 -179.16 55.4943 55.756 -60.7576 173.8967 55.1067 -66.1958 172.5592 173.1868 51.8842 -69.3607 -61.3796 177.3178 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 320.12179999999984 AuxInfo=1/0/N:23,19,22,21,12,20,13,18,17,14,16,15,11,10,9,4,8,7,5,6,2,3,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s5s13;s1s6s14;s2s3;s7s16;s8s17;s2s12;s9s18;s3s20;s10s15;s11s21;s12;s13;s14;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.799128 0.000000 4.425199 2.370736 0.000000 3.165994 4.748033 6.406745 0.000000 3.021239 4.469195 4.826272 3.586295 0.000000 2.348694 5.099167 6.701853 2.911071 3.639020 0.000000 5.269856 2.806252 3.675174 7.167393 7.259775 7.450304 0.000000 6.385633 4.420147 4.129200 9.038200 8.141361 8.551873 2.893998 0.000000 5.565188 4.545298 3.686191 8.546441 6.664738 7.527709 4.784612 2.872604 0.000000 2.804243 5.082735 6.103478 5.278740 4.189468 2.764514 7.111952 7.231855 5.609561 0.000000 4.937246 4.360012 2.720336 6.832199 3.882040 6.699674 6.277155 6.089890 4.267550 5.757556 0.000000 1.440401 2.403092 4.179026 2.410991 3.032910 3.111479 5.000712 6.656016 6.223384 4.220407 5.042114 0.000000 2.389806 3.776117 5.132139 1.425499 2.382334 2.984275 6.435391 8.078354 7.388112 4.703840 5.411021 1.527695 0.000000 2.362421 4.437431 5.452428 2.393588 1.421287 2.397656 7.198312 8.367252 7.164851 3.775474 5.051406 2.393629 1.517410 0.000000 1.436999 4.134226 5.428793 2.999080 2.447222 1.430030 6.693401 7.633573 6.418804 2.379027 5.270109 2.349311 2.374282 1.530354 0.000000 4.107006 1.426433 1.429018 5.970225 5.242008 6.438406 2.423897 3.764344 4.159692 6.143866 4.033710 3.691085 4.893213 5.514865 5.355149 0.000000 5.046626 2.459613 2.431000 7.186239 6.590438 7.364561 1.423225 2.409260 3.742123 6.743715 5.017707 4.860984 6.214321 6.791770 6.382011 1.529458 0.000000 5.058736 3.090084 2.887594 7.702118 6.722825 7.291438 2.408120 1.429478 2.392477 6.117555 4.903448 5.300134 6.687690 6.961845 6.300407 2.529492 1.527506 0.000000 2.391437 1.419410 2.764632 3.687357 3.307227 4.485358 4.142293 5.742051 5.421938 4.959817 4.041677 1.522083 2.544106 3.309790 3.435671 2.350304 3.725556 4.359748 0.000000 5.233303 3.588988 2.443852 7.956749 6.267421 7.429180 3.755717 2.399222 1.425588 5.978583 3.752522 5.571817 6.765048 6.791899 6.254536 2.896165 2.513495 1.529940 4.521189 0.000000 4.321810 2.916041 1.432120 6.834134 4.845109 6.508350 4.165485 3.758058 2.430566 5.338347 2.377550 4.543981 5.540680 5.511458 5.208502 2.390273 2.884899 2.528666 3.423822 1.534719 0.000000 2.409416 4.807980 5.640925 4.490055 2.843279 2.409253 7.228919 7.586909 5.873567 1.410550 4.966591 3.604988 3.743090 2.574200 1.523352 5.839990 6.726643 6.320859 4.320545 6.016561 5.048519 0.000000 5.238178 4.253009 2.378340 7.570353 4.927261 7.200894 5.625254 4.919871 3.010028 5.883325 1.408961 5.490324 6.185597 5.909509 5.810854 3.694584 4.276829 3.889291 4.400799 2.538430 1.526260 5.407859 0.000000 2.046119 2.614640 4.758954 2.472174 4.086730 3.399176 4.758232 6.739601 6.718155 4.747426 6.001518 1.096102 2.191077 3.263669 3.046886 3.959990 4.935899 5.486041 2.154095 6.033415 5.206787 4.372249 6.318714 0.000000 3.286293 4.012187 5.032168 2.047060 2.537623 4.049665 6.631651 8.366634 7.736485 5.633982 5.275530 2.200645 1.094603 2.201027 3.343416 4.891627 6.327224 6.970639 2.632115 6.968757 5.655226 4.569580 6.177415 2.832435 0.000000 3.304075 5.509792 6.514595 2.537365 2.055556 2.529385 8.253995 9.443631 8.164027 4.261723 5.908954 3.346789 2.193303 1.095638 2.192462 6.596973 7.882627 8.043975 4.354560 7.851908 6.558900 3.059799 6.854479 4.071508 2.744461 0.000000 4.710414 2.034962 2.042094 6.018773 5.606974 6.957388 2.703159 4.516853 5.186288 7.006911 4.577120 3.972977 5.018136 5.864111 5.925525 1.097305 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8.375126 6.240333 4.775049 4.937967 8.116011 5.021973 3.584077 4.129563 7.539054 6.367728 2.600284 4.333029 0.000000 4.649810 2.212544 3.868966 6.596048 6.600813 6.819434 0.995025 3.524247 5.147992 7.189588 6.281467 4.308691 5.785770 6.565969 6.138010 2.523350 1.993956 2.784459 3.559091 4.123082 4.282179 6.882648 5.784816 4.076315 6.038377 7.626779 2.975649 2.853810 2.608633 4.290967 3.768059 4.643489 4.074693 7.882546 6.499670 6.255161 6.373702 6.449511 6.360060 6.823702 0.000000 6.145128 4.464884 4.729384 8.909142 8.214218 8.249546 2.562894 0.991707 3.798163 7.593264 6.929058 6.507101 8.031215 8.329839 7.514351 4.074406 2.595640 2.008051 5.921726 3.272873 4.474087 7.656467 5.814155 6.450400 8.469154 9.401842 4.798311 2.798131 2.423680 6.304664 6.496985 3.516949 4.642118 8.712459 7.035431 5.994854 6.124552 8.986578 7.622414 8.592380 3.140775 0.000000 5.441041 5.165675 4.429764 8.680064 7.160443 7.202893 4.950123 2.408797 0.992308 5.602833 5.330536 6.457037 7.729056 7.390680 6.355105 4.772556 4.015904 2.545405 6.222035 1.996476 3.264410 5.834338 3.935609 6.768311 8.345092 8.338966 5.766435 4.295803 2.806749 6.205438 7.184301 2.467188 3.528330 6.765783 5.047716 4.136594 3.717053 9.108520 6.311708 7.881674 5.233756 3.309106 0.000000 3.231108 5.970277 6.487655 4.732732 4.785282 2.035147 7.948824 7.538078 5.694385 0.995566 5.480730 4.485883 4.699500 3.884338 2.457726 6.857584 7.373811 6.527768 5.701997 6.191240 5.443209 1.979814 5.555767 4.737148 5.750765 4.112461 7.767716 8.311327 5.704899 5.808103 6.612902 7.214276 4.483680 2.517872 2.843023 6.622144 4.984141 5.502617 4.565241 3.001169 7.359955 7.999136 6.296948 0.000000 4.120967 4.120694 2.353634 6.135008 2.853749 5.892839 6.077302 6.256217 4.814477 5.569415 0.992417 4.421384 4.697471 4.100043 4.442070 3.643994 4.826274 4.966085 3.742017 4.034825 2.641055 4.375773 2.003464 5.462424 4.669914 4.911855 3.913175 5.107080 5.199829 2.724235 4.498278 4.199694 3.046820 4.673744 3.544357 2.344985 2.888474 6.717113 2.146639 6.261228 6.034223 6.922198 5.741687 6.232469 0.000000 0.3768388 0.1802303 0.1596948 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= 266 266 266 266 267 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14781 LenP2D= 46368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.76D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 263 264 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.84566334299 -1295.88542882757 -0.039765484572 -1296.27171310299 -0.386284275426 -1296.28394873047 -0.012235627482 -1296.28867067907 -0.004721948596 -1296.28918805058 -0.000517371512 -1296.28920019459 -0.000012144011 -1296.28887201891 0.000328175685 -1296.28887224335 -0.000000224447 -1296.28887259710 -0.000000353745 -1296.28887267514 -0.000000078038 -1296.28887267982 -0.000000004683 -1296.28887268067 -0.000000000853 -1296.28887268065 0.000000000028 -1296.28887268071 -0.000000000067 -1296.28887268 15 1.292640896278e+03 -7.708803005856e+03 2.788445891119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.73511397e-01 -1.00660576e+00 -1.81370035e+00 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 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012702457 0.008038679 0.013320114 0.013227843 -0.003831367 0.033682460 0.004874304 -0.004987217 -0.027511627 -0.030187320 -0.004417119 0.010333419 0.021961048 0.021925694 0.001079713 -0.006078291 0.016416421 0.022440829 0.012701536 -0.027082262 -0.003589380 0.026403535 -0.016332470 -0.003755267 -0.019080347 0.026707246 0.009569581 0.023057968 0.010222265 0.026399300 -0.033941955 0.020997505 -0.013420095 0.023165154 -0.005625790 -0.004734768 0.008990882 -0.007580160 -0.005006579 -0.012359579 -0.003562144 -0.004407336 -0.003662695 0.016203821 -0.014891322 0.010721311 -0.013905482 -0.014636719 -0.001176374 0.008969213 0.016180054 -0.006637384 0.003419889 -0.015671276 -0.019738936 0.003652691 -0.009289993 -0.009457859 -0.014733754 -0.007731360 0.009228263 0.030602411 0.024368789 -0.002861496 0.000440963 -0.006279474 0.013320725 -0.006404143 0.007059260 -0.001344840 -0.009945807 0.000060614 0.004771222 0.005076768 -0.010387685 -0.009314446 -0.004481510 0.004172673 0.002583594 -0.000632397 -0.011801427 0.001215901 -0.001694623 -0.003413155 -0.015048753 0.004067619 -0.001201940 -0.002589641 0.007044005 -0.003649206 -0.000278607 -0.007940961 -0.010889253 0.006843312 -0.007263896 -0.009544390 -0.004326779 0.000436241 0.007086607 -0.010596781 0.003013247 -0.010736651 0.001812190 -0.002329466 -0.004330711 0.015662529 -0.001550423 -0.000277625 -0.001658782 0.001163040 0.004581750 -0.001853959 -0.016800177 0.001568991 -0.002933095 0.002988159 -0.016149774 -0.009238603 -0.019078293 -0.005338462 -0.015030433 -0.001493929 0.009640928 0.004428253 0.006055098 0.016325203 0.013843806 0.005990781 0.008183586 -0.009853148 -0.008690877 0.011700800 -0.002265730 -0.013067489 -0.009109196 0.033941955 0.012556378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1296.35871183057 -1296.35881612512 -0.000104294542 -1296.35881166055 0.000004464562 -1296.35881917545 -0.000007514895 -1296.35868748904 0.000131686408 -1296.35868758983 -0.000000100789 -1296.35868786065 -0.000000270815 -1296.35868793035 -0.000000069701 -1296.35868793851 -0.000000008164 -1296.35868793861 -0.000000000102 -1296.35868793873 -0.000000000120 -1296.35868794 11 1.290707763471e+03 -7.784183229397e+03 2.827258802056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85921 0.94879 0.93586 1.11956 1.00373 1.26579 0.35485 0.22898 0.42654 1.13236 0.85940 0.93760 0.92500 0.95330 1.30009 1.16575 0.18204 0.45508 0.39002 1.13240 0.85934 0.94216 0.92122 1.32342 0.96717 1.11849 0.48947 0.18237 0.35827 1.13231 0.85952 0.93712 0.92611 1.16567 1.03554 1.24577 0.43296 0.27301 0.48046 1.13227 0.85953 0.93477 0.91985 1.13331 1.22360 1.09987 0.33887 0.43760 0.41553 1.13229 0.85949 0.93695 0.91152 1.15504 1.14843 1.15438 0.38378 0.38402 0.41715 1.13236 0.85945 0.94530 0.92200 1.11853 1.04787 1.26885 0.33626 0.33505 0.47976 1.13232 0.85950 0.94102 0.92321 1.09117 1.10462 1.24885 0.36073 0.34488 0.45699 1.13233 0.85946 0.94252 0.92874 1.20073 1.18288 1.05877 0.41277 0.44606 0.29432 1.13234 0.85948 0.94705 0.90507 1.22460 1.25743 0.95902 0.42974 0.47917 0.24413 1.13231 0.85956 0.93894 0.91749 1.10281 1.24458 1.09801 0.38708 0.46351 0.33122 1.17446 0.81394 0.74423 0.55503 0.88406 0.79587 0.86608 0.03399 0.07946 0.12637 1.17449 0.81398 0.74632 0.58181 0.76563 0.88305 0.88585 0.02778 0.11662 0.17924 1.17442 0.81402 0.74276 0.56316 0.91448 0.84680 0.79541 0.22216 0.06372 0.05076 1.17464 0.81387 0.76588 0.43970 0.72646 0.87661 0.82904 0.03223 0.03894 0.09093 1.17458 0.81391 0.76334 0.53411 0.80089 0.75670 0.91801 0.03558 0.10089 0.16344 1.17442 0.81398 0.74242 0.56082 0.93678 0.74824 0.87482 0.23590 0.03109 0.08969 1.17442 0.81399 0.74063 0.55156 0.78898 0.90307 0.86577 0.01817 0.14154 0.15919 1.17439 0.81408 0.74526 0.62957 0.73564 0.97617 0.88313 0.00680 0.19724 0.11884 1.17440 0.81400 0.74047 0.55732 0.92586 0.81527 0.82089 0.15344 0.06409 0.03643 1.17442 0.81384 0.74539 0.56698 0.94409 0.81560 0.79778 0.10640 0.01498 0.05633 1.17434 0.81412 0.73895 0.64220 0.97877 0.87768 0.75174 0.21355 0.10674 0.05916 1.17439 0.81414 0.74305 0.64320 0.79187 0.92735 0.87374 0.11706 0.12968 0.18770 0.51372 0.24211 0.51352 0.23001 0.51239 0.20729 0.51650 0.25070 0.51402 0.21702 0.51021 0.23370 0.50809 0.24439 0.51360 0.28055 0.51155 0.27091 0.50512 0.16767 0.51290 0.28024 0.51731 0.24589 0.51344 0.26448 0.51141 0.22507 0.48226 0.15605 0.45239 0.15558 0.45912 0.15010 0.47646 0.16437 0.47867 0.15529 0.47795 0.15371 0.47367 0.15652 0.47805 0.14796 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 O O O O O O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.275786 -0.300630 -0.294300 -0.488464 -0.495221 -0.483050 -0.445413 -0.463292 -0.458576 -0.438040 -0.475517 -0.073480 -0.174769 -0.187673 0.211693 -0.061457 -0.208178 -0.157320 -0.281139 -0.102173 -0.035808 -0.357262 -0.402184 0.244170 0.256474 0.280324 0.232794 0.268952 0.256091 0.247516 0.205855 0.217550 0.327212 0.206858 0.236801 0.222078 0.263519 0.361687 0.392030 0.390781 0.359170 0.366044 0.368332 0.369816 0.373984 0.00000 -2.03371412e-01 -2.33990921e+00 -1.11610023e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5169 -5.9475 -2.8368 6.6096 -136.1108 -134.3465 -140.9452 16.6952 -1.0965 -4.5692 1.0234 2.7876 -3.8110 16.6952 -1.0965 -4.5692 -29.3158 -76.9110 18.8225 -44.2567 -28.4351 14.0098 34.1564 -41.9884 -10.0601 -8.3762 -5718.1357 -2175.3270 -1266.8479 275.2240 -87.0741 361.4937 -154.9845 -76.5333 -104.9841 -1222.2352 -1115.7448 -601.2725 -60.3730 1.5089 73.6996 0 -1296.3586879 7.447E-9 6.669E-5 0.7608689,2.0725316,-2.8334005,12.4125001,-0.8152063,-3.3971126 C01 [X(C12H22O11)] -0.2033714 -2.3399092 -1.1161002 @ 0.000128047 -0.000186712 -0.000082244 -0.000198684 0.000054968 0.000007208 -0.000006636 0.000015256 0.000137471 0.000055228 0.000011655 -0.000017175 0.000045118 0.000180903 -0.000013092 -0.000088280 -0.000024984 -0.000014213 -0.000010954 -0.000004205 0.000004876 0.000068542 0.000014125 -0.000007603 -0.000008306 -0.000029527 -0.000004089 0.000086253 0.000076149 0.000133923 0.000021321 0.000003193 -0.000010913 -0.000004573 0.000149222 0.000011023 -0.000111859 -0.000099657 0.000063020 0.000222335 -0.000041847 0.000000477 -0.000141574 0.000207654 -0.000016763 0.000046595 0.000044951 -0.000055581 -0.000021562 0.000057063 -0.000063934 -0.000041083 -0.000002781 -0.000046201 0.000207463 -0.000082919 0.000073650 0.000088606 -0.000050685 0.000039574 -0.000040632 -0.000080773 -0.000132699 -0.000015795 -0.000046983 -0.000101982 -0.000059351 0.000025480 -0.000038523 0.000002445 -0.000060381 -0.000004443 -0.000012851 0.000031678 -0.000016406 -0.000006542 0.000016449 0.000016251 0.000038338 -0.000022742 0.000004331 -0.000000515 0.000016734 -0.000036644 -0.000017776 -0.000024930 0.000011926 0.000008124 -0.000005489 0.000030665 -0.000024965 0.000013115 -0.000046259 -0.000000234 0.000010150 0.000008405 -0.000041202 0.000018849 0.000014883 0.000028998 -0.000005963 0.000024750 -0.000006149 0.000013091 0.000008357 -0.000001186 0.000029166 0.000020402 0.000010373 0.000010514 0.000029547 0.000018790 0.000011863 -0.000001211 -0.000211608 -0.000098334 0.000117859 0.000037334 -0.000011686 -0.000015769 -0.000059250 -0.000033896 -0.000013146 0.000010868 -0.000044231 0.000023569 -0.000005901 -0.000010148 -0.000007402 -0.000010716 -0.000020584 -0.000031112 0.000023406 -0.000022770 -0.000004761 320.12179999999984 AuxInfo=1/0/N:23,19,22,21,12,20,13,18,17,14,16,15,11,10,9,4,8,7,5,6,2,3,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s5s13;s1s6s14;s2s3;s7s16;s8s17;s2s12;s9s18;s3s20;s10s15;s11s21;s12;s13;s14;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000093971 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H22O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.12179999999984 0 1 AuxInfo=1/0/N:23,19,22,21,12,20,13,18,17,14,16,15,11,10,9,4,8,7,5,6,2,3,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s5s13;s1s6s14;s2s3;s7s16;s8s17;s2s12;s9s18;s3s20;s10s15;s11s21;s12;s13;s14;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15972.inp" -scrdir="/scratch/" chk=000093971-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 000093971 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 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000548 0.000132 0.075366 0.025812 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.360513e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2369.8579469027 274 640 274 91 91 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 45 45 45 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 0 320.12179999999984 AuxInfo=1/0/N:23,19,22,21,12,20,13,18,17,14,16,15,11,10,9,4,8,7,5,6,2,3,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s5s13;s1s6s14;s2s3;s7s16;s8s17;s2s12;s9s18;s3s20;s10s15;s11s21;s12;s13;s14;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.875034 0.000000 3.824776 2.426533 0.000000 3.255274 4.918481 6.329611 0.000000 2.962196 4.398074 4.182787 3.673934 0.000000 2.436101 5.211274 6.170103 2.714247 3.771355 0.000000 5.283717 2.740984 3.769512 7.438561 7.054865 7.555648 0.000000 5.799374 4.358342 4.193973 8.755339 7.711566 7.919968 2.973249 0.000000 4.735886 4.671016 3.727410 7.988204 6.235714 6.528612 4.949515 2.876516 0.000000 3.140563 5.743438 5.910787 5.175034 4.497914 2.622160 7.674537 7.032573 4.937742 0.000000 3.804047 4.373187 2.752016 6.051776 2.746128 5.388809 6.367236 6.197954 4.355503 4.746540 0.000000 1.491567 2.450799 3.978481 2.517911 3.034691 3.114141 5.059132 6.323583 5.795955 4.544827 4.422291 0.000000 2.433101 3.837794 4.954048 1.482977 2.434800 2.937772 6.518998 7.795162 6.973699 4.857282 4.704421 1.560034 0.000000 2.369209 4.479981 4.935719 2.429780 1.452460 2.469198 7.184754 7.920595 6.538431 3.883321 3.855053 2.438299 1.552466 0.000000 1.491376 4.280507 4.859988 2.940509 2.528468 1.451914 6.763358 7.088065 5.571934 2.476149 3.951089 2.416384 2.392903 1.552469 0.000000 3.905398 1.465582 1.454255 6.165076 4.856792 6.331055 2.490549 3.834184 4.286421 6.444980 4.063188 3.704999 4.919269 5.322233 5.207306 0.000000 4.744162 2.390321 2.478887 7.270691 6.200088 7.139735 1.468648 2.475929 3.842660 6.942723 5.096601 4.764590 6.157709 6.544712 6.140726 1.543790 0.000000 4.455114 3.002800 2.884702 7.400910 6.273185 6.697760 2.472105 1.466835 2.481011 6.029583 4.936217 4.935275 6.373210 6.501922 5.770307 2.547319 1.544345 0.000000 2.480265 1.475011 2.907792 3.774223 3.278555 4.552253 4.149145 5.747526 5.569098 5.557945 4.049410 1.531265 2.545984 3.341628 3.580266 2.461496 3.758514 4.329116 0.000000 4.420903 3.605183 2.451566 7.551082 5.726862 6.581378 3.833617 2.407235 1.460273 5.501802 3.862292 5.165033 6.398048 6.177016 5.477021 2.938581 2.543127 1.536736 4.598765 0.000000 3.357486 2.949239 1.502958 6.357104 4.212617 5.554026 4.243606 3.754667 2.420012 4.759661 2.462913 4.064798 5.103429 4.779989 4.289435 2.467016 2.934409 2.482642 3.511662 1.534718 0.000000 2.485396 5.103731 5.078055 4.429350 3.076180 2.373322 7.359578 7.070211 5.007125 1.453572 3.602448 3.757031 3.839922 2.644924 1.540402 5.740372 6.521833 5.869003 4.650389 5.238494 4.150225 0.000000 4.025327 4.255541 2.400786 6.830210 3.976424 5.841727 5.722745 4.988709 2.974104 4.723329 1.481299 4.862721 5.536172 4.819468 4.482013 3.735864 4.352257 3.891258 4.433610 2.584814 1.526447 3.951952 0.000000 2.112253 2.718476 4.712806 2.577771 4.103756 3.326698 4.959342 6.418511 6.234806 4.964530 5.456558 1.107916 2.219820 3.311157 3.070725 4.150952 4.974980 5.143591 2.182268 5.649072 4.772207 4.445907 5.745477 0.000000 3.328101 4.068775 5.041946 2.139247 2.557076 4.009059 6.720179 8.251728 7.569342 5.841681 4.883561 2.244244 1.104068 2.201878 3.370274 4.988472 6.362812 6.807930 2.616112 6.828029 5.480685 4.704329 5.859746 2.897565 0.000000 3.348347 5.562129 5.987923 2.539425 2.100127 2.642916 8.271129 8.984274 7.476110 4.234954 4.625678 3.401858 2.207692 1.103371 2.214062 6.413664 7.648073 7.578752 4.371809 7.205679 5.802704 3.071902 5.688542 4.135512 2.699458 0.000000 4.688820 2.130872 2.034689 6.509427 5.186445 7.053735 2.868607 4.653501 5.291820 7.379792 4.547959 4.205579 5.233559 5.771809 5.915879 1.106360 2.215807 3.514343 2.744231 3.886306 3.376100 6.552396 4.432421 4.653895 5.068816 6.821729 0.000000 5.720257 3.347084 2.820302 8.236664 6.872509 8.136991 2.055908 2.640865 4.198287 7.806963 5.470215 5.735275 7.051460 7.382018 7.061617 2.173442 1.103022 2.173180 4.598034 2.852701 3.432655 7.343830 4.652805 6.012432 7.158343 8.479844 2.464943 0.000000 3.747376 2.731123 3.303004 6.669735 5.989352 5.857362 2.686080 2.126784 2.703724 5.323188 5.060580 4.302696 5.794867 5.976780 5.093129 2.854370 2.178683 1.110987 4.004333 2.167541 2.716561 5.294440 4.157691 4.370422 6.363208 7.027772 3.903343 3.083476 0.000000 2.741726 2.122717 2.420085 4.166846 2.581287 4.778324 4.697702 5.980573 5.440826 5.521164 3.143167 2.165968 2.735249 3.105688 3.572718 2.517943 3.991867 4.528503 1.104141 4.447294 3.140857 4.421122 3.750406 3.091057 2.640376 4.125472 2.710061 4.668923 4.388862 0.000000 3.440846 2.114627 3.671610 3.892677 3.920460 5.250110 4.393373 6.447536 6.580464 6.555662 4.948532 2.173081 2.831804 3.952629 4.429130 2.992349 4.265558 5.097948 1.110579 5.519419 4.509692 5.628822 5.423611 2.509235 2.557011 4.862064 2.898461 5.021986 4.817993 1.809913 0.000000 5.388807 4.269837 2.663618 8.432342 6.329716 7.588208 4.145895 2.632427 2.125023 6.475232 4.169894 6.020873 7.194387 6.963300 6.408768 3.262217 2.776819 2.165803 5.252383 1.112843 2.184936 6.127336 2.861959 6.556151 7.503434 7.986112 3.989116 2.636178 3.082152 4.977076 6.082829 0.000000 2.313906 2.559158 2.130120 5.444685 3.761348 4.518031 4.282907 4.041455 2.718782 3.904452 2.729140 3.197714 4.307271 4.022061 3.335335 2.678610 3.231863 2.684199 3.000529 2.180793 1.106519 3.351364 2.171360 3.854417 4.852089 5.057150 3.674267 4.000395 2.444676 2.846958 4.084635 3.102405 0.000000 3.395715 5.991734 5.802375 4.685857 3.091998 2.785411 8.355343 8.094397 5.902756 2.123976 3.888106 4.468292 4.182778 2.746964 2.155029 6.577931 7.470196 6.879577 5.355554 6.139861 4.967131 1.111387 4.496379 5.217952 4.941349 2.799481 7.302310 8.244266 6.364023 4.994874 6.260410 6.945810 4.286219 0.000000 2.593193 4.725714 4.263588 5.068796 3.012238 3.319629 6.846472 6.363362 4.150403 2.060340 2.691929 3.891323 4.198419 3.063684 2.186939 5.105954 5.850384 5.170724 4.438484 4.346717 3.237701 1.099620 2.879838 4.691682 4.930988 3.690992 5.935921 6.574911 4.764358 4.057153 5.489659 5.158050 2.620222 1.800324 0.000000 5.085798 4.916569 2.703660 7.834327 4.821960 6.944810 6.027230 5.124787 3.280780 5.757966 2.123674 5.817502 6.487689 5.807064 5.573005 4.095714 4.576853 4.216698 5.192073 2.807801 2.186014 5.016120 1.107342 6.696908 6.699286 6.654070 4.643007 4.613206 4.728303 4.447219 6.095627 2.637080 3.100194 5.482468 3.931491 0.000000 4.138665 4.915961 3.375743 7.033821 4.316689 5.626784 6.359653 5.252386 2.744028 4.064365 2.084460 5.238642 5.874440 4.971912 4.382715 4.589269 5.045159 4.281913 5.099021 2.921251 2.167187 3.511631 1.099441 6.070992 6.352505 5.745062 5.394961 5.417138 4.397077 4.511243 6.154808 3.341585 2.484491 4.032983 2.418734 1.799024 0.000000 3.808966 4.985344 6.667513 0.988590 4.431263 3.512458 7.341432 8.938246 8.476396 5.979394 6.731941 2.794168 2.051586 3.312688 3.782590 6.296913 7.357443 7.619898 3.895567 7.946290 6.830286 5.306133 7.454801 2.540077 2.419601 3.488136 6.552245 8.328746 6.878118 4.466202 3.770270 8.814850 5.933492 5.639802 5.891195 8.429512 7.735222 0.000000 2.830607 4.208538 3.586289 4.386467 1.008876 3.966501 6.713546 7.034788 5.360058 4.086280 1.813753 3.278057 3.117862 2.083309 2.563896 4.474788 5.711997 5.636836 3.377838 4.918833 3.407768 2.685537 3.007082 4.362424 3.375292 2.827095 4.930945 6.335289 5.432086 2.592677 4.210679 5.496840 3.061027 2.837521 2.296663 3.879389 3.316150 5.145670 0.000000 2.751679 5.238598 6.468267 1.857593 3.927190 1.002369 7.634492 8.351993 7.223334 3.619427 5.891803 2.924067 2.502127 2.497606 2.015703 6.471571 7.356697 7.094187 4.430204 7.123357 6.057423 3.252741 6.449940 2.969761 3.533454 2.574072 7.086798 8.375126 6.240334 4.775049 4.937967 8.116011 5.021972 3.584076 4.129562 7.539054 6.367728 2.600284 4.333029 0.000000 4.649810 2.212544 3.868966 6.596048 6.600813 6.819434 0.995025 3.524246 5.147991 7.189588 6.281467 4.308691 5.785770 6.565969 6.138010 2.523350 1.993956 2.784459 3.559091 4.123082 4.282179 6.882647 5.784816 4.076316 6.038377 7.626779 2.975649 2.853810 2.608632 4.290967 3.768060 4.643489 4.074692 7.882546 6.499670 6.255160 6.373702 6.449511 6.360060 6.823702 0.000000 6.145128 4.464884 4.729384 8.909142 8.214218 8.249546 2.562894 0.991707 3.798162 7.593264 6.929058 6.507100 8.031215 8.329838 7.514351 4.074406 2.595639 2.008051 5.921726 3.272873 4.474087 7.656467 5.814155 6.450400 8.469154 9.401842 4.798311 2.798131 2.423680 6.304663 6.496985 3.516949 4.642118 8.712458 7.035431 5.994853 6.124552 8.986578 7.622413 8.592380 3.140775 0.000000 5.441041 5.165675 4.429765 8.680064 7.160443 7.202893 4.950123 2.408796 0.992309 5.602833 5.330537 6.457037 7.729056 7.390680 6.355105 4.772556 4.015904 2.545405 6.222036 1.996477 3.264410 5.834338 3.935609 6.768311 8.345092 8.338966 5.766436 4.295802 2.806748 6.205438 7.184301 2.467188 3.528331 6.765783 5.047716 4.136594 3.717053 9.108519 6.311708 7.881674 5.233755 3.309105 0.000000 3.231108 5.970277 6.487655 4.732732 4.785283 2.035147 7.948824 7.538078 5.694386 0.995567 5.480730 4.485883 4.699500 3.884339 2.457727 6.857585 7.373811 6.527768 5.701997 6.191241 5.443210 1.979814 5.555767 4.737148 5.750765 4.112461 7.767716 8.311326 5.704899 5.808103 6.612902 7.214277 4.483680 2.517872 2.843024 6.622145 4.984141 5.502617 4.565241 3.001168 7.359955 7.999136 6.296949 0.000000 4.120967 4.120694 2.353634 6.135008 2.853749 5.892840 6.077302 6.256217 4.814476 5.569415 0.992417 4.421384 4.697471 4.100043 4.442070 3.643994 4.826274 4.966085 3.742018 4.034825 2.641055 4.375773 2.003463 5.462425 4.669915 4.911855 3.913175 5.107080 5.199828 2.724236 4.498278 4.199694 3.046819 4.673744 3.544357 2.344984 2.888474 6.717113 2.146639 6.261228 6.034223 6.922198 5.741686 6.232469 0.000000 C12H22O11 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 0 320.12179999999984 AuxInfo=1/0/N:23,19,22,21,12,20,13,18,17,14,16,15,11,10,9,4,8,7,5,6,2,3,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s5s13;s1s6s14;s2s3;s7s16;s8s17;s2s12;s9s18;s3s20;s10s15;s11s21;s12;s13;s14;s16;s17;s18;s19;s19;s20;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3768388 0.1802303 0.1596948 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= 16653 NPrTT= 84804 LenC2= 14781 LenP2D= 46368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.76D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.97228247145 -1295.99215173892 -0.019869267467 -1296.33947565266 -0.347323913739 -1296.35327400397 -0.013798351310 -1296.35784818415 -0.004574180188 -1296.35838798602 -0.000539801867 -1296.35840627271 -0.000018286693 -1296.35867873286 -0.000272460146 -1296.35867894218 -0.000000209322 -1296.35867935293 -0.000000410747 -1296.35867945260 -0.000000099670 -1296.35867946214 -0.000000009546 -1296.35867946284 -0.000000000693 -1296.35867946292 -0.000000000081 -1296.35867946296 -0.000000000037 -1296.35867946 15 1.290707780015e+03 -7.784183423586e+03 2.827259017205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133154. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.52D+02 1.72D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 3.06D+01 4.19D-01. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 7.42D-02 2.24D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 5.14D-05 4.06D-04. 97 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 3.84D-09 4.06D-06. 5 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 3.32D-13 5.55D-08. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.96D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 644 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.087 -4.198 168.760 -0.529 -0.967 141.548 264.142 -6.538 268.918 -5.298 -2.197 248.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5580.800S 2017-06-29T20:56:43.000+02:00 -18.80956 -18.79993 -18.79967 -18.78746 -18.77993 -18.77945 -18.77406 -18.77069 -18.76353 -18.75965 -18.73934 -10.02339 -10.01344 -9.98733 -9.97868 -9.97305 -9.97205 -9.97028 -9.96412 -9.96374 -9.96107 -9.95852 -9.94146 -1.00166 -0.99257 -0.96483 -0.95741 -0.95491 -0.94365 -0.93538 -0.92921 -0.92620 -0.91884 -0.90652 -0.74109 -0.73098 -0.71912 -0.70407 -0.66181 -0.63920 -0.60216 -0.58463 -0.57546 -0.55890 -0.54682 -0.53446 -0.51628 -0.50408 -0.49460 -0.49236 -0.47622 -0.47536 -0.46397 -0.45165 -0.44636 -0.44134 -0.43598 -0.43055 -0.41578 -0.40690 -0.39332 -0.39134 -0.38843 -0.38243 -0.37541 -0.36892 -0.36364 -0.36308 -0.35669 -0.34519 -0.33957 -0.32135 -0.31840 -0.31087 -0.31017 -0.30366 -0.29566 -0.29041 -0.28561 -0.26636 -0.26315 -0.25740 -0.25641 -0.25276 -0.24629 -0.24012 -0.22931 -0.22856 -0.22633 -0.22134 -0.20101 -0.01356 -0.00509 0.01424 0.02651 0.04201 0.05010 0.05296 0.06410 0.06562 0.07297 0.08558 0.08961 0.09540 0.09749 0.10173 0.10628 0.10875 0.11068 0.11308 0.12304 0.12585 0.13213 0.13498 0.13717 0.14373 0.14736 0.15546 0.15923 0.16502 0.16639 0.16987 0.17504 0.17831 0.18349 0.18786 0.19763 0.20184 0.21410 0.22028 0.22296 0.23095 0.23526 0.24241 0.24939 0.25586 0.27444 0.27675 0.30224 0.30464 0.31436 0.32452 0.32619 0.33252 0.33862 0.34505 0.34894 0.36070 0.37145 0.37179 0.38053 0.38916 0.38982 0.39741 0.39988 0.40628 0.41256 0.42459 0.43115 0.44921 0.45470 0.46298 0.47071 0.48562 0.49463 0.50541 0.50945 0.51404 0.53684 0.54192 0.56202 0.56886 0.58608 0.60922 0.61855 0.62887 0.64583 0.66155 0.67758 0.68304 0.68839 0.69671 0.71816 0.74688 0.75920 0.78003 0.78978 0.79581 0.80557 0.80970 0.81775 0.82763 0.82952 0.84291 0.85205 0.86733 0.88151 0.88765 0.89888 0.90510 0.91341 0.92017 0.92319 0.94403 0.96255 0.97032 0.97467 0.98621 0.99809 1.00692 1.01094 1.01765 1.02504 1.03141 1.03506 1.05072 1.06540 1.07546 1.08679 1.10328 1.10750 1.12605 1.14138 1.15654 1.16623 1.17207 1.17797 1.18916 1.19531 1.22345 1.25005 1.26760 1.28846 1.32189 1.33283 1.35645 1.36990 1.39864 1.43725 1.50217 1.66827 1.67375 1.68676 1.69865 1.72656 1.74523 1.76549 1.76872 1.81809 1.84483 1.89003 22.38833 22.40777 22.48585 22.50774 22.53793 22.54332 22.59945 22.60808 22.61566 22.61951 22.63329 22.67365 41.46039 41.46751 41.47980 41.50137 41.51837 41.53280 41.53713 41.54370 41.56779 41.57335 41.58798 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 O O O O O O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.275882 -0.300571 -0.294277 -0.488462 -0.495283 -0.483027 -0.445435 -0.463374 -0.458576 -0.437993 -0.475482 -0.073261 -0.175010 -0.187347 0.211504 -0.061677 -0.208113 -0.157081 -0.281170 -0.102234 -0.035756 -0.357223 -0.402360 0.244170 0.256523 0.280311 0.232803 0.268938 0.256063 0.247468 0.205899 0.217568 0.327223 0.206830 0.236795 0.222107 0.263564 0.361681 0.392016 0.390782 0.359176 0.366047 0.368315 0.369822 0.373987 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 17 18 19 20 21 22 23 O O O O O O O O O O O C C C C C C C C C C C C -0.275882 -0.300571 -0.294277 -0.126782 -0.103267 -0.092244 -0.086259 -0.097327 -0.090261 -0.068172 -0.101495 0.170909 0.081514 0.092964 0.211504 0.171127 0.060825 0.098982 0.172197 0.115334 0.291468 0.086402 0.083311 0.00000 6.44818911e-02 -2.53974591e+00 5.54894516e-01 1.81086679e+02 -4.19778180e+00 1.68760143e+02 -5.28829239e-01 -9.67317674e-01 1.41548120e+02 -9.0560 -4.8576 -0.0003 0.0006 0.0010 9.6527 38.3583 46.1052 56.1419 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1110 46.0803 56.0676 60.2032 83.4006 101.7708 105.9720 125.4517 134.4011 142.8402 166.4606 180.7404 189.6361 209.7995 213.5763 233.2602 237.7846 249.0245 277.4886 293.8387 299.2190 316.8004 323.3010 340.9408 351.9143 370.8045 388.2189 397.6527 408.8828 414.5419 416.0305 423.5195 430.3889 445.6032 476.4156 504.1649 519.7544 524.5281 554.1792 564.7512 569.0850 637.9646 642.1942 665.7255 679.1311 721.3253 731.9762 759.6147 792.7971 832.4116 847.2989 858.1341 921.4530 939.3953 942.5636 949.0001 960.8623 985.8467 991.3383 1003.2576 1006.6480 1011.8985 1013.9994 1023.1585 1026.9714 1045.8540 1049.2399 1062.5415 1069.9282 1071.6169 1109.5418 1119.3188 1119.6689 1126.8798 1160.1577 1180.0186 1199.0211 1202.8654 1213.0872 1220.9968 1228.0009 1236.4258 1245.0603 1265.5615 1279.4215 1295.6143 1305.1128 1307.5697 1309.0320 1311.1769 1313.8007 1320.2038 1324.9082 1339.1542 1347.3516 1354.0014 1370.4291 1376.7903 1387.0674 1390.9305 1392.8536 1400.8701 1416.0437 1419.8453 1462.1287 1466.2612 1468.3767 2954.7621 2955.4825 2961.0399 2984.0833 2999.6875 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