Gaussian 09 GINC-KIMIK2035 CBGUSER 000145684 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17059999999992 0 1 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,13,15,16,17,1/CRV:14.3,15.3,16.3,17.1/rA:47O1CCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5567.inp" -scrdir="/scratch/" chk=000145684.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 000145684 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 2 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 13 13 13 14 14 14 15 15 16 16 17 17 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 42 43 44 16 45 17 46 47 1.2251 1.5307 1.5308 1.0963 1.0936 1.5317 1.0956 1.0975 1.5316 1.0971 1.097 1.5323 1.0972 1.0971 1.5323 1.0949 1.0977 1.5319 1.0975 1.0944 1.5315 1.0973 1.0974 1.5338 1.0952 1.0973 1.529 1.097 1.097 1.5326 1.0979 1.0972 1.521 1.0961 1.096 1.5022 1.0959 1.0972 1.0947 1.0945 1.0947 1.3387 1.0874 1.4752 1.0832 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 42 42 43 13 13 16 15 15 17 1 1 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 42 43 44 43 44 44 16 45 45 17 46 46 16 47 47 111.106 109.6884 110.3128 109.7479 108.6637 107.2364 113.4237 110.0352 108.7528 110.0016 108.1505 106.1956 113.3941 109.4976 109.174 108.7551 109.0037 106.8046 115.7309 108.3954 108.8564 108.5889 108.5363 106.3356 115.7625 109.1759 108.326 109.037 108.0798 106.018 115.6039 107.9298 108.9432 108.074 110.1028 105.7058 115.7453 108.5465 108.4018 108.8163 108.5899 106.3429 115.6044 109.7968 108.3271 108.5106 108.1418 106.0284 113.3816 108.9247 108.8774 109.2319 109.4639 106.7461 115.7883 108.3024 108.6652 109.0173 108.4157 106.2412 111.3641 109.7701 109.8088 109.2652 109.278 107.2612 113.4038 110.026 108.2457 111.1116 107.6893 106.0264 111.0061 110.2419 111.0069 108.0785 108.3221 108.0792 123.3009 116.4446 120.2536 119.1465 122.6301 118.2222 121.9148 121.7491 116.336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 40 40 41 41 13 13 45 45 15 15 46 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 42 43 44 42 43 44 42 43 44 16 45 16 45 16 45 17 46 17 46 1 47 1 47 -178.7458 -55.0515 60.8825 59.7352 -176.5705 -60.6365 -58.1718 65.5225 -178.5435 178.7231 57.0676 -59.5368 -59.7926 178.5519 61.9474 57.18 -64.4755 178.92 63.4897 -174.2888 -59.0242 -60.223 61.9985 177.2631 -175.798 -53.5765 61.6881 176.4723 -60.0723 54.9483 -61.458 61.9974 177.0181 54.6371 178.0926 -66.8868 62.8867 -176.006 -61.6842 -59.2319 61.8754 176.1972 -174.43 -53.3228 60.999 -177.6502 59.701 -55.4123 58.8217 -63.8271 -178.9404 -55.9946 -178.6434 66.2433 -177.3787 -54.2404 61.1238 61.5918 -175.2699 -59.9057 -53.4112 69.7271 -174.9086 177.9709 56.1271 -59.9224 -59.5231 178.6331 62.5836 55.833 -66.0108 177.9397 62.5721 -174.6766 -59.6732 -61.2417 61.5096 176.513 -175.831 -53.0797 61.9237 179.7223 58.586 -59.0991 -58.6056 -179.7419 62.573 57.9425 -63.1938 179.1212 62.0769 -63.0569 -178.4966 -60.2963 174.5699 59.1302 -175.5455 59.3207 -56.119 60.2785 -179.993 -60.263 -178.2906 -58.5621 61.1678 -61.2096 58.5189 178.2488 -123.3001 57.0417 1.2484 -178.4098 116.9555 -62.7027 179.5422 -0.0518 -0.8121 179.5939 179.9519 -0.1273 -0.4362 179.4846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 282 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 11402 LenP2D= 35390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.17D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00255 0.00320 0.00334 0.00342 0.00350 0.00358 0.00376 0.00403 0.00438 0.00471 0.00659 0.00965 0.01118 0.01694 0.02080 0.02895 0.03315 0.03355 0.03415 0.03440 0.03463 0.03464 0.03497 0.03546 0.03575 0.03742 0.03928 0.04642 0.04724 0.04770 0.04787 0.04800 0.04807 0.04815 0.04817 0.04836 0.04867 0.04937 0.05471 0.05530 0.05624 0.07021 0.07388 0.08398 0.08412 0.08426 0.08440 0.08458 0.08477 0.08512 0.08517 0.08589 0.08672 0.08842 0.09334 0.12060 0.12251 0.12270 0.12284 0.12288 0.12314 0.12370 0.12373 0.12428 0.12468 0.12834 0.13217 0.15643 0.15918 0.15998 0.16003 0.16021 0.16078 0.20304 0.21331 0.21824 0.21907 0.21913 0.21922 0.21929 0.21961 0.22006 0.22117 0.22140 0.22594 0.22745 0.24095 0.28041 0.28966 0.29061 0.29216 0.29281 0.29304 0.29346 0.29469 0.29487 0.29546 0.30118 0.30819 0.32380 0.33323 0.33737 0.33893 0.33929 0.33961 0.33967 0.33972 0.33984 0.33993 0.33999 0.34005 0.34015 0.34018 0.34033 0.34044 0.34082 0.34121 0.34126 0.34152 0.34160 0.34241 0.34260 0.34274 0.34290 0.34327 0.34395 0.34523 0.34789 0.35019 0.35659 0.35953 0.50072 0.59724 0.88292 RFO step: Lambda=-2.92421378D-08. 1 2 0.00110323 0.00000080 0.00000030 0.00000001 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 A84 A85 A86 A87 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 2.38817 2.92200 2.92114 2.09866 2.09534 2.93065 2.09636 2.09685 2.92072 2.09915 2.09879 2.93077 2.09756 2.09699 2.92034 2.09597 2.09878 2.92409 2.09771 2.09319 2.92015 2.09829 2.09941 2.92499 2.09348 2.09659 2.92101 2.09881 2.09653 2.94981 2.09609 2.09489 2.91834 2.09632 2.09713 2.84630 2.08826 2.09831 2.09136 2.09003 2.09077 2.58508 2.08653 2.78173 2.07460 2.11935 1.97466 1.90813 1.91769 1.91117 1.89280 1.85557 1.99879 1.90353 1.89760 1.91740 1.89327 1.84706 1.97795 1.90241 1.90951 1.90306 1.91345 1.85326 2.01051 1.89984 1.89711 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0.00023 0.00026 0.00026 0.00022 0.00025 0.00025 0.00021 0.00024 -0.00042 -0.00038 -0.00037 -0.00037 -0.00033 -0.00031 -0.00035 -0.00031 -0.00029 -0.00010 -0.00009 -0.00009 -0.00007 -0.00006 -0.00007 -0.00010 -0.00009 -0.00009 -0.00042 -0.00045 -0.00042 -0.00045 -0.00048 -0.00045 -0.00046 -0.00049 -0.00046 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00017 -0.00012 -0.00010 -0.00012 -0.00006 -0.00005 -0.00015 -0.00009 -0.00008 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00015 0.00019 0.00013 0.00007 0.00011 0.00005 0.00007 0.00011 0.00005 -0.00013 -0.00012 -0.00011 -0.00012 -0.00011 -0.00011 -0.00012 -0.00012 -0.00011 0.00036 0.00034 0.00033 0.00032 0.00040 0.00039 0.00001 -0.00006 0.00003 -0.00005 -0.00012 -0.00015 -0.00005 -0.00008 -0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00005 -0.00002 0.00004 -0.00003 -0.00002 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0.00053 0.00057 0.00061 0.00060 0.00053 0.00058 0.00056 0.00056 0.00060 0.00059 0.00038 0.00041 0.00035 0.00039 0.00042 0.00036 0.00045 0.00047 0.00041 0.00013 0.00004 0.00011 0.00011 0.00001 0.00009 0.00007 -0.00002 0.00005 0.00006 0.00003 0.00001 0.00007 0.00004 0.00002 0.00011 0.00008 0.00006 0.00006 0.00011 0.00010 0.00014 0.00018 0.00018 0.00011 0.00016 0.00015 0.00053 0.00039 0.00051 0.00057 0.00043 0.00054 0.00066 0.00052 0.00064 -0.00023 -0.00022 -0.00024 -0.00029 -0.00029 -0.00031 -0.00025 -0.00025 -0.00027 -0.00087 -0.00072 -0.00072 -0.00074 -0.00059 -0.00059 -0.00076 -0.00061 -0.00061 -0.00053 -0.00048 -0.00047 -0.00053 -0.00049 -0.00047 -0.00052 -0.00048 -0.00047 0.00054 0.00055 0.00053 0.00040 0.00042 0.00040 0.00036 0.00038 0.00036 -0.00067 -0.00068 -0.00067 -0.00073 -0.00074 -0.00073 -0.00072 -0.00073 -0.00072 0.00007 -0.00006 0.00006 -0.00008 0.00012 -0.00002 -0.00008 -0.00001 0.00006 0.00013 -0.00008 -0.00002 -0.00014 -0.00009 -0.00003 0.00000 -0.00002 -0.00001 0.00001 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0.00000 0.00012 -0.00003 -0.00009 -0.00010 0.00007 0.00003 0.00007 0.00001 -0.00008 0.00074 0.00079 0.00070 0.00073 0.00079 0.00069 0.00074 0.00079 0.00070 0.00072 0.00078 0.00080 0.00075 0.00081 0.00083 0.00077 0.00082 0.00084 0.00026 0.00022 0.00016 0.00025 0.00022 0.00016 0.00032 0.00029 0.00023 0.00040 0.00027 0.00037 0.00037 0.00023 0.00034 0.00032 0.00019 0.00029 -0.00036 -0.00035 -0.00035 -0.00030 -0.00029 -0.00029 -0.00024 -0.00023 -0.00023 -0.00004 0.00002 0.00000 0.00007 0.00012 0.00011 0.00002 0.00007 0.00005 0.00011 -0.00006 0.00009 0.00012 -0.00005 0.00009 0.00020 0.00003 0.00018 -0.00023 -0.00023 -0.00026 -0.00031 -0.00031 -0.00034 -0.00027 -0.00026 -0.00029 -0.00104 -0.00084 -0.00082 -0.00086 -0.00065 -0.00064 -0.00090 -0.00070 -0.00068 -0.00052 -0.00049 -0.00046 -0.00051 -0.00048 -0.00045 -0.00050 -0.00047 -0.00044 0.00069 0.00074 0.00066 0.00048 0.00053 0.00045 0.00044 0.00049 0.00041 -0.00079 -0.00080 -0.00078 -0.00085 -0.00085 -0.00084 -0.00084 -0.00085 -0.00083 0.00043 0.00028 0.00039 0.00024 0.00052 0.00037 -0.00007 -0.00007 0.00009 0.00008 -0.00020 -0.00017 -0.00019 -0.00017 2.38814 2.92200 2.92112 2.09865 2.09535 2.93061 2.09638 2.09686 2.92073 2.09915 2.09879 2.93074 2.09758 2.09698 2.92037 2.09596 2.09874 2.92404 2.09770 2.09323 2.92013 2.09827 2.09941 2.92495 2.09348 2.09658 2.92103 2.09880 2.09653 2.94984 2.09610 2.09489 2.91833 2.09632 2.09713 2.84627 2.08827 2.09827 2.09136 2.09003 2.09076 2.58509 2.08656 2.78175 2.07459 2.11938 1.97460 1.90818 1.91766 1.91118 1.89285 1.85556 1.99892 1.90345 1.89760 1.91741 1.89323 1.84701 1.97802 1.90239 1.90953 1.90299 1.91346 1.85325 2.01059 1.89976 1.89716 1.89724 1.89652 1.85655 1.97743 1.90906 1.90813 1.89797 1.90847 1.85904 1.98494 1.89785 1.90624 1.89908 1.91744 1.85360 1.97364 1.90237 1.91382 1.90245 1.91143 1.85639 1.99308 1.91205 1.89665 1.90640 1.89508 1.85552 1.97805 1.90916 1.90134 1.90539 1.90923 1.85675 1.99745 1.90864 1.91166 1.89685 1.88426 1.85995 1.97196 1.90326 1.90691 1.91119 1.91194 1.85488 1.96636 1.92524 1.88025 1.92474 1.89723 1.86654 1.93619 1.94852 1.93465 1.88180 1.87737 1.88258 2.19654 2.02499 2.06144 2.11758 2.12162 2.04391 2.17363 2.10576 2.00375 3.11323 -1.01350 0.99269 0.97837 3.13482 -1.14217 -1.05178 1.10467 3.11086 3.09593 0.97344 -1.04610 -1.05406 3.10662 1.08709 0.96384 -1.15866 3.10499 1.05404 -3.09373 -1.07845 -1.09492 1.04050 3.05578 -3.10622 -0.97080 1.04448 -3.11004 -0.98957 1.03987 -0.98788 1.13259 -3.12116 1.03417 -3.12854 -1.09911 1.05581 -3.10853 -1.09288 -1.08097 1.03788 3.05352 -3.09455 -0.97571 1.03994 3.09779 0.97892 -1.04675 0.97111 -1.14776 3.10975 -1.05230 3.11201 1.08634 3.04743 -1.09129 0.92914 0.92927 3.07373 -1.18902 -1.09320 1.05127 3.07170 -3.13036 1.02232 -1.00061 -1.01154 3.14115 1.11822 1.01285 -1.11766 -3.14059 1.11463 -3.03606 -1.00377 -1.03291 1.09958 3.13188 -3.04941 -0.91692 1.11538 -3.13955 1.01410 -1.00644 -1.00696 -3.13649 1.12616 1.01828 -1.11125 -3.13179 1.08259 -1.07660 -3.10811 -1.05631 3.06767 1.03616 -3.06720 1.05679 -0.97472 1.04751 -3.13633 -1.03704 -3.11060 -1.01125 1.08804 -1.08279 1.01656 3.11585 -2.10338 1.01526 0.05610 -3.10845 2.09717 -1.06738 3.11360 -0.01400 -0.00461 -3.13221 -3.08601 0.04424 0.04218 -3.11075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.005490 0.001103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.823022e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 2 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 13 13 13 14 14 14 15 15 16 16 17 17 3 4 18 19 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 42 43 44 16 45 17 46 47 1.2638 1.5463 1.5458 1.1106 1.1088 1.5508 1.1093 1.1096 1.5456 1.1108 1.1106 1.5509 1.11 1.1097 1.5454 1.1091 1.1106 1.5474 1.1101 1.1077 1.5453 1.1104 1.111 1.5478 1.1078 1.1095 1.5457 1.1106 1.1094 1.561 1.1092 1.1086 1.5443 1.1093 1.1098 1.5062 1.1051 1.1104 1.1067 1.106 1.1064 1.368 1.1041 1.472 1.0978 1.1215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 3 3 3 4 4 18 2 2 2 5 5 20 2 2 2 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 42 42 43 13 13 16 15 15 17 1 1 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 4 18 19 18 19 19 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 42 43 44 43 44 44 16 45 45 17 46 46 16 47 47 113.1399 109.3278 109.8753 109.502 108.4494 106.3166 114.5222 109.0642 108.7243 109.8588 108.4766 105.8289 113.3283 109.0001 109.4068 109.0373 109.6326 106.1842 115.1938 108.8528 108.6962 108.705 108.6628 106.3745 113.3029 109.3814 109.3239 108.7493 109.3457 106.5116 113.7278 108.7401 109.2137 108.8085 109.8655 106.2055 113.079 109.0017 109.6541 109.004 109.5161 106.3606 114.2083 109.5534 108.6574 109.2282 108.5795 106.3116 113.3358 109.3852 108.9387 109.1712 109.3916 106.383 114.447 109.3503 109.5379 108.6754 107.9645 106.566 112.9848 109.0515 109.2571 109.5032 109.5442 106.2775 112.6712 110.3066 107.7324 110.2787 108.7001 106.9406 110.9359 111.6417 110.8465 107.819 107.566 107.8637 125.8456 116.0249 118.1172 121.3341 121.5559 117.1055 124.5359 120.6502 114.8107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 18 18 18 19 19 19 3 3 3 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 40 40 41 41 13 13 45 45 15 15 46 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 5 20 21 5 20 21 5 20 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 42 43 44 42 43 44 42 43 44 16 45 16 45 16 45 17 46 17 46 1 47 1 178.3327 -58.1147 56.8372 56.0145 179.567 -65.481 -60.3051 63.2475 178.1994 177.3424 55.729 -59.983 -60.4365 177.9501 62.2381 55.1798 -66.4336 177.8544 60.377 -177.2702 -61.8 -62.7488 59.604 175.0743 -177.9918 -55.639 59.8312 -178.2152 -56.7133 59.5585 -56.6226 64.8793 -178.8489 59.2353 -179.2627 -62.9909 60.5141 -178.0856 -62.5974 -61.918 59.4823 174.9705 -177.2911 -55.8908 59.5974 177.4926 56.0869 -59.9746 55.6367 -65.7691 178.1695 -60.2932 178.301 62.2396 174.5984 -62.5228 53.231 53.2362 176.115 -68.1312 -62.6472 60.2316 175.9854 -179.3433 58.5877 -57.3157 -57.9388 179.9922 64.0888 58.047 -64.0219 -179.9254 63.9229 -173.9058 -57.4649 -59.1323 63.0389 179.4799 -174.6667 -52.4954 63.9456 -179.8534 58.1314 -57.638 -57.6653 -179.6804 64.5501 58.3719 -63.6433 -179.4127 61.9886 -61.7272 -178.1195 -60.5497 175.7344 59.3422 -175.7626 60.5215 -55.8707 60.0633 -179.6527 -59.3731 -178.1755 -57.8915 62.3881 -61.9911 58.2928 178.5725 -120.5395 58.154 3.1918 -178.1147 120.1289 -61.1775 178.3998 -0.798 -0.2692 -179.4669 -176.8042 2.5446 2.4278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,13,15,16,17,1/CRV:14.3,15.3,16.3,17.1/rA:47O1CCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.541623 0.000000 5.585496 1.530708 0.000000 4.134944 1.530764 2.524642 0.000000 6.428603 2.559954 1.531728 3.907524 0.000000 3.568677 2.559433 3.907084 1.531567 5.117985 0.000000 6.003665 3.165155 2.594663 4.557095 1.532346 5.549258 0.000000 4.030289 3.952045 5.119334 2.594953 6.467414 1.532319 6.970736 0.000000 5.807837 3.898287 3.201665 4.991890 2.592976 6.037660 1.531871 7.317018 0.000000 4.358928 5.151857 6.466467 3.975675 7.711114 2.594652 8.090858 1.531501 8.489399 0.000000 5.868895 5.007309 4.605690 6.056164 3.975333 6.866235 2.594192 8.138707 1.533775 9.156390 0.000000 5.428886 6.475740 7.674528 5.151342 9.011910 3.950705 9.464071 2.557720 9.772963 1.528999 10.463495 0.000000 4.861317 4.938583 5.010216 5.885014 4.605448 6.365679 3.201660 7.623792 2.597446 8.436770 1.532623 9.774848 0.000000 6.185888 7.669286 8.968686 6.459896 10.228313 5.113532 10.587619 3.899441 10.941648 2.519061 11.517630 1.520996 10.685697 0.000000 3.546826 4.624474 4.905807 5.207594 4.968107 5.555179 3.856099 6.632107 3.137761 7.411790 2.536651 8.653638 1.502217 9.568797 0.000000 2.363918 4.026316 4.704378 4.413302 5.035546 4.468535 4.168000 5.514161 3.843369 6.166970 3.613537 7.439049 2.501369 8.293110 1.338661 0.000000 1.225112 4.487384 5.267633 4.359368 5.945967 4.197688 5.329224 4.870005 4.900485 5.432880 4.814589 6.521948 3.844125 7.368116 2.427340 1.475230 0.000000 5.208675 1.096311 2.162338 2.163145 2.805962 2.806720 3.525412 4.226090 4.575532 5.260240 5.649176 6.629752 5.531166 7.726180 5.387224 4.728345 5.281294 0.000000 3.825462 1.093580 2.168224 2.147223 2.802402 2.768564 2.830518 4.228286 3.445741 5.267229 4.291962 6.665942 3.990030 7.758271 3.653034 3.007778 3.653658 1.763043 0.000000 5.332029 2.166203 1.095577 2.730011 2.166674 4.167481 2.857906 5.220831 2.896467 6.632356 4.292482 7.748319 4.796124 9.095863 4.519879 4.461119 4.879249 3.069758 2.541811 0.000000 6.382317 2.151201 1.097478 2.757366 2.144291 4.191553 3.508613 5.231989 4.154348 6.630047 5.618493 7.729964 6.099785 9.073916 5.980407 5.733825 6.176226 2.483736 3.063426 1.753703 0.000000 3.784246 2.160526 2.737951 1.097085 4.169977 2.151692 4.674197 2.849168 4.761567 4.286358 5.777820 5.312553 5.661593 6.680582 4.809533 4.124218 3.866332 3.067347 2.503617 2.484875 3.078048 0.000000 5.152874 2.156299 2.752656 1.096976 4.190989 2.154815 5.137014 2.801846 5.648124 4.233226 6.856072 5.226734 6.835838 6.601545 6.225521 5.493702 5.413530 2.499388 3.052170 3.045208 2.529666 1.761482 0.000000 7.302639 3.485587 2.147248 4.669276 1.097177 6.004374 2.150295 7.262474 2.827089 8.584400 4.272766 9.816185 5.196377 11.093599 5.629015 5.868150 6.742559 3.766488 3.815496 2.492394 2.410371 4.811548 4.798793 0.000000 6.926764 2.788135 2.153148 4.206563 1.097095 5.260651 2.149554 6.655538 3.509719 7.802604 4.741407 9.143087 5.225615 10.291667 5.681776 5.614934 6.572828 2.586300 3.126995 3.063546 2.470480 4.713831 4.388542 1.756284 0.000000 2.588853 2.799762 4.202271 2.155518 5.251991 1.094939 5.373243 2.154394 5.752953 2.832388 6.360318 4.259589 5.661937 5.254899 4.770786 3.576680 3.279134 3.156524 2.561218 4.368438 4.729275 2.485001 3.056932 6.205709 5.464067 0.000000 4.332826 2.747884 4.177117 2.146598 5.219016 1.097707 5.721419 2.144055 6.457195 2.797196 7.300341 4.210422 6.778558 5.203367 6.149226 5.049257 4.984821 2.544694 3.039644 4.685725 4.369937 3.049184 2.510671 6.153756 5.129733 1.751333 0.000000 6.949405 4.111639 3.506637 5.566267 2.142001 6.516468 1.097538 7.972913 2.143465 9.048106 2.838286 10.452245 3.572261 11.536801 4.546512 4.980231 6.249309 4.278522 3.799723 3.850494 4.280194 5.749764 6.089948 2.465035 2.408064 6.334595 6.581639 0.000000 5.302746 2.848225 2.852419 4.255116 2.152806 4.983866 1.094390 6.461658 2.167196 7.438836 2.807840 8.871486 2.845267 9.896811 3.419291 3.485197 4.726196 3.112694 2.235038 3.230955 3.842632 4.480442 4.979887 3.050730 2.472016 4.674441 5.087940 1.747161 0.000000 3.685161 4.265612 5.260707 2.832697 6.667840 2.149783 7.091237 1.097258 7.206295 2.152553 7.979840 2.789410 7.497034 4.191006 6.364558 5.321539 4.460658 4.779022 4.454573 5.130351 5.434500 2.646492 3.127238 7.393168 7.023847 2.492873 3.046110 8.146833 6.654769 0.000000 5.072546 4.206960 5.207077 2.798280 6.611017 2.148039 7.333415 1.097436 7.754041 2.149760 8.726945 2.757314 8.359343 4.171864 7.443577 6.399930 5.829955 4.377826 4.728347 5.368257 5.086463 3.153551 2.557524 7.314781 6.738327 3.051266 2.494710 8.315575 6.932066 1.756705 0.000000 5.063857 3.461974 2.846458 4.287340 2.808266 5.358982 2.163914 6.519996 1.095201 7.737383 2.149076 8.946121 2.845596 10.157777 2.817247 3.371356 4.171893 4.336807 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5.534724 0.000000 4.372463 2.825337 4.276305 2.181363 5.328716 1.110626 5.786273 2.181471 6.441764 2.826333 7.396559 4.266925 6.949933 5.293927 6.282959 5.175521 5.059023 2.623901 3.111921 4.791782 4.472348 3.095035 2.534532 6.287184 5.252593 1.778728 0.000000 6.957694 4.170802 3.551910 5.660453 2.178012 6.587020 1.110062 8.037266 2.175806 9.076441 2.787965 10.500132 3.483285 11.599755 4.481627 4.944053 6.227647 4.287323 3.871944 3.897089 4.344005 5.877810 6.187449 2.492264 2.467861 6.373640 6.686914 0.000000 5.294753 2.871955 2.888919 4.325867 2.182407 5.016091 1.107669 6.494969 2.187717 7.421101 2.876190 8.873605 2.892211 9.907813 3.421350 3.475583 4.704051 3.039855 2.290054 3.301874 3.883334 4.617331 5.042973 3.090228 2.498317 4.685783 5.132616 1.773550 0.000000 4.037788 4.229982 5.240771 2.792171 6.672317 2.176815 7.083266 1.110369 7.089084 2.176757 8.014917 2.807271 7.699884 4.246932 6.589293 5.594058 4.769844 4.790361 4.396870 5.099590 5.408546 2.547109 3.128704 7.398741 7.053024 2.534419 3.094276 8.166629 6.671271 0.000000 5.319072 4.279931 5.321284 2.833116 6.740112 2.185712 7.431945 1.110962 7.765179 2.183840 8.856423 2.816420 8.604957 4.254930 7.696979 6.664149 6.097941 4.488005 4.777191 5.486515 5.202912 3.145657 2.623940 7.469001 6.873326 3.093928 2.530135 8.447513 7.019386 1.778232 0.000000 4.982338 3.333967 2.852022 4.236739 2.863678 5.219834 2.183807 6.363620 1.107820 7.486706 2.180021 8.712650 2.852211 9.901703 2.793151 3.298482 4.100830 4.187055 2.812692 2.298841 3.868725 3.886460 4.999208 3.249717 3.867260 4.875524 5.818660 3.092422 2.521907 6.113162 6.924609 0.000000 6.737493 4.437051 3.423601 5.520145 2.777862 6.692314 2.173393 7.873938 1.109465 9.087367 2.172792 10.316196 3.548252 11.557091 4.093635 4.866906 5.814398 5.106075 4.167993 2.985514 4.216921 5.248424 6.062188 2.578971 3.780164 6.483839 7.177581 2.548460 3.093112 7.659381 8.296910 1.774425 0.000000 4.866417 5.301674 6.719290 4.267198 7.878697 2.813390 8.231984 2.181906 8.692928 1.110640 9.490338 2.179530 8.831317 2.800712 7.876924 6.597301 5.970891 5.228227 5.418933 7.035102 6.864600 4.779944 4.488118 8.815869 7.856609 3.103707 2.605668 9.163476 7.510733 3.094751 2.540578 7.927021 9.465719 0.000000 3.416760 5.247466 6.640482 4.226500 7.805717 2.795884 7.904498 2.175215 8.080536 1.109434 8.697547 2.181491 7.941418 2.809257 6.789065 5.506053 4.600343 5.477080 5.073747 6.722264 7.006382 4.395268 4.787382 8.740731 7.999801 2.537081 3.148033 8.891260 7.173556 2.525768 3.094799 7.214958 8.897235 1.777486 0.000000 6.226994 5.737435 5.258391 6.698960 4.767609 7.498109 3.539216 8.626791 2.182630 9.579351 1.109202 10.794016 2.185357 11.849765 2.798780 4.062246 5.044937 6.449188 5.025969 4.744930 6.246827 6.309028 7.516802 4.895505 5.659814 6.938834 8.072076 3.776208 3.894270 8.307095 9.305112 2.529051 2.451287 10.042077 9.112379 0.000000 6.917064 5.716674 5.206164 6.978329 4.249366 7.778996 2.831162 9.103237 2.184586 10.039961 1.108569 11.390144 2.175542 12.417582 3.483423 4.562818 5.852029 6.157070 5.056798 5.040450 6.168032 6.858319 7.730000 4.390329 4.892763 7.277373 8.128401 2.564742 3.216822 8.989206 9.721197 3.095993 2.528756 10.321787 9.622626 1.777762 0.000000 5.247322 6.669035 7.790197 5.268302 9.192683 4.245837 9.528049 2.809240 9.520168 2.176998 10.291512 1.109324 9.766857 2.181611 8.512619 7.387727 6.277891 7.061945 6.744929 7.673400 7.919058 5.123123 5.476865 9.958390 9.497412 4.418049 4.794747 10.594120 8.998210 2.576744 3.139189 8.526525 10.148353 3.092646 2.530094 10.535192 11.293827 0.000000 6.288323 6.706399 7.850191 5.294125 9.248529 4.253775 9.796547 2.808787 10.039334 2.179985 10.965090 1.109752 10.500530 2.182460 9.400505 8.231771 7.340269 6.866844 7.004232 7.940524 7.785569 5.448244 5.208940 10.017104 9.371865 4.764339 4.456210 10.819122 9.265820 3.128193 2.585776 9.130658 10.643222 2.536889 3.095839 11.343623 11.890792 1.775462 0.000000 5.042614 4.747042 4.962845 5.936416 4.363029 6.280851 2.899800 7.651481 2.891126 8.303195 2.203422 9.726588 1.105062 10.561047 2.154887 2.691917 4.158595 5.031836 3.795963 5.035409 6.040315 6.014857 6.862900 5.066227 4.767541 5.577986 6.509238 3.075478 2.316616 7.696573 8.412655 3.239971 3.904832 8.479037 7.758749 3.104622 2.517551 9.756797 10.337049 0.000000 5.614801 6.166343 6.233320 7.200463 5.679838 7.556070 4.173722 8.783655 3.540226 9.400568 2.173793 10.721101 1.110378 11.519536 2.138689 3.255718 4.501863 6.626451 5.187459 6.038554 7.327557 7.051093 8.172215 6.180425 6.262594 6.759775 7.945194 4.263010 3.897013 8.646999 9.618599 3.852499 4.336554 9.715620 8.745149 2.484228 2.449797 10.604234 11.415659 1.780216 0.000000 6.487331 7.871385 9.258242 6.730936 10.465858 5.316549 10.766882 4.284013 11.113441 2.844992 11.806338 2.197977 11.031669 1.106698 9.928601 8.613468 7.719062 7.843860 7.926781 9.471657 9.374634 7.052984 6.888098 11.387211 10.471636 5.462050 5.221525 11.711096 10.019037 4.811758 4.475999 10.278277 11.896261 2.615960 3.175999 12.267236 12.689362 3.107911 2.547086 10.744644 11.821297 0.000000 6.939892 8.668918 9.937230 7.361497 11.265444 6.096875 11.575647 4.782545 11.717417 3.541145 12.410372 2.206352 11.705953 1.105998 10.468499 9.225506 8.126372 8.837114 8.723790 9.968979 10.036026 7.434249 7.501958 12.111058 11.416059 6.232249 6.284300 12.588955 10.915340 4.935898 4.946495 10.779724 12.430340 3.819932 3.824274 12.729865 13.373766 2.530189 2.533559 11.574923 12.480457 1.788052 0.000000 5.472371 7.833999 9.202101 6.705790 10.410795 5.304955 10.515940 4.280308 10.638576 2.838102 11.174224 2.196611 10.325718 1.106390 9.081766 7.800070 6.705303 8.010544 7.691533 9.242870 9.481772 6.799271 7.089851 11.330083 10.579151 5.155218 5.509383 11.496378 9.764550 4.467672 4.815741 9.737198 11.447879 3.155699 2.618221 11.514071 12.122664 2.547357 3.107675 10.178107 11.029171 1.785486 1.788311 0.000000 3.930786 5.403733 5.601748 5.949707 5.693900 6.262301 4.569854 7.184440 3.525568 7.835024 2.875946 8.960690 2.224215 9.831369 1.104144 2.124648 2.668922 6.188713 4.441161 5.079300 6.662825 5.484297 6.976089 6.229550 6.512117 5.436563 6.953373 5.206809 4.317975 6.793037 8.074734 3.059637 4.293109 8.395584 7.162085 2.676417 3.862414 8.645402 9.688431 3.122333 2.567343 10.323127 10.686513 9.340127 0.000000 2.689784 3.801802 4.717725 4.488253 4.873284 4.321555 3.959423 5.549272 4.029983 5.965935 3.987999 7.367387 2.838952 8.101817 2.156022 1.097830 2.201072 4.146184 2.708364 4.799540 5.738307 4.607450 5.552359 5.835344 5.234352 3.400957 4.621717 4.661744 3.040362 5.638681 6.453204 3.653542 5.122903 6.181259 5.317408 4.630670 4.737591 7.430103 8.070550 2.516046 3.585007 8.306503 9.118632 7.675741 3.116266 0.000000 2.073644 5.320688 5.987507 5.278277 6.604038 5.131405 5.853133 5.666527 5.105393 6.049273 4.966647 6.991071 4.164670 7.744722 2.658719 2.193207 1.121514 6.130008 4.428390 5.486965 6.922141 4.740015 6.340018 7.311251 7.333566 4.201537 5.954156 6.727637 5.370568 5.169290 6.676244 4.264946 5.915311 6.751515 5.260247 4.904524 6.012036 6.590630 7.830057 4.677326 4.637898 8.341365 8.534669 7.178776 2.365733 3.153974 0.000000 0.5981533 0.1713405 0.1380974 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= 221 221 221 221 221 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 13203 NPrTT= 64708 LenC2= 11376 LenP2D= 35147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.24D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -701.409908104299 -701.592476596876 -0.182568492577 -701.796449861686 -0.203973264810 -698.741403096573 3.055046765113 -701.580876768259 -2.839473671686 -701.900264728920 -0.319387960661 -701.912594273438 -0.012329544518 -701.913334530367 -0.000740256929 -701.913364900055 -0.000030369688 -701.913371993773 -0.000007093718 -701.913529822042 -0.000157828269 -701.913530205730 -0.000000383687 -701.913530112905 0.000000092825 -701.913530266330 -0.000000153425 -701.913530286052 -0.000000019722 -701.913530286265 -0.000000000213 -701.913530286400 -0.000000000136 -701.913530286364 0.000000000036 -701.913530286 18 6.990095395897e+02 -4.046318325931e+03 1.437456059986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206079. IVT= 180104 IEndB= 180104 NGot= 939524096 MDV= 586481098 LenX= 586481098 LenY= 586427757 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76719135e+00 5.22227644e-02 1.60086320e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.056481684 0.002003462 -0.010465893 0.002958641 0.000613681 0.008679282 -0.001843555 0.000690784 -0.005712018 0.006847331 -0.002709580 -0.001861417 -0.002977958 0.001195572 0.004274457 0.002980253 -0.001278414 -0.007240868 -0.002593483 -0.002350446 -0.003801496 -0.003290144 0.002530106 0.005535941 0.003617647 0.001459600 0.002369022 -0.007209429 0.001721590 0.001656680 -0.005565958 0.004172379 0.001748414 -0.003434867 -0.000702093 -0.002997786 0.002060009 -0.003364395 0.000725735 0.005888884 -0.001128878 0.001709767 -0.026098598 0.005704030 -0.007925819 0.019453782 -0.006213454 0.011335738 -0.038665401 0.003913569 -0.005983291 0.001053807 0.003856279 -0.007289044 -0.003072591 -0.007699871 -0.003293893 -0.000421483 -0.004602849 0.006841141 0.003184606 0.006376240 0.002784596 -0.002376448 -0.003103854 0.007579983 0.002361440 0.007786952 0.003570745 -0.005876188 0.005075899 0.004085763 0.001238866 0.004226891 -0.006424368 -0.002575112 -0.008552793 -0.001813989 0.000969674 0.004260414 -0.008428820 -0.006748453 0.001283213 -0.005217248 0.005151751 -0.005103067 -0.004934751 -0.000474752 -0.003911091 0.007675698 0.003178094 0.008200315 0.003420241 0.007138283 -0.001260084 0.004775003 -0.004682545 0.004012538 0.004972508 0.001606148 0.003407768 -0.008009920 -0.001721378 -0.007369630 -0.002549460 -0.002756417 -0.003647731 0.005917906 -0.006569551 0.000416963 -0.004463546 -0.001784711 -0.002536100 0.007559050 0.001329431 0.007711607 0.003204290 0.004064871 0.001968186 -0.004730165 -0.006268416 -0.006476439 -0.001760705 0.001455039 0.002660009 -0.006806867 0.008040815 -0.001581772 0.001731661 -0.001434408 -0.006664238 -0.002357711 -0.000781642 -0.003654401 0.009264180 0.003232146 0.003215893 -0.007510391 -0.005069718 -0.004552759 0.010161665 0.056481684 0.007964822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -701.924625242994 -701.924647032307 -0.000021789313 -701.924646920657 0.000000111649 -701.924647084524 -0.000000163867 -701.924647119808 -0.000000035284 -701.924647122456 -0.000000002648 -701.924647122701 -0.000000000245 -701.924647122720 -0.000000000020 -701.924647123 8 6.979747891906e+02 -4.016618076855e+03 1.423232995670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206079. IVT= 180104 IEndB= 180104 NGot= 939524096 MDV= 586481098 LenX= 586481098 LenY= 586427757 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760082 -9.984279 -9.941080 -9.920191 -9.916779 -9.908174 -9.893798 -9.889951 -9.887576 -9.882333 -9.878375 -9.874937 -9.873436 -9.869358 -9.867578 -9.867373 -9.866589 -0.947473 -0.757950 -0.728443 -0.713262 -0.700879 -0.682223 -0.657773 -0.633754 -0.605225 -0.576950 -0.557036 -0.533068 -0.518120 -0.515071 -0.497693 -0.494874 -0.485779 -0.441239 -0.425094 -0.416567 -0.405375 -0.402626 -0.392099 -0.380299 -0.373219 -0.363998 -0.359976 -0.353345 -0.352911 -0.348045 -0.344585 -0.337187 -0.331170 -0.322555 -0.319506 -0.310390 -0.300823 -0.298094 -0.291316 -0.280256 -0.278222 -0.274569 -0.265980 -0.264787 -0.261289 -0.259905 -0.255026 -0.247273 -0.241519 -0.203645 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2.060377 2.512349 2.651210 2.907843 3.057955 3.076573 2.813933 2.976558 3.105395 3.061779 3.048394 3.052929 2.742727 2.921072 3.067749 3.048797 2.752745 2.775509 2.957918 2.594361 2.639683 2.706976 2.653396 2.634442 2.686241 2.692327 2.610969 2.620985 2.634900 2.654253 2.576435 2.613143 2.659142 2.637121 2.660542 2.743009 2.681975 2.806522 2.720932 2.749661 2.743998 2.782897 2.769140 2.807765 2.756629 2.844406 5.036327 57.406653 57.413713 57.409104 57.411085 57.414715 57.412938 57.409452 57.401696 57.394814 57.385720 57.386479 57.378462 57.382733 57.385515 57.376832 57.374241 105.844124 6.979747891906D+02 PT4022S 2017-07-21T14:34:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.194275 -0.397623 -0.402353 -0.392527 -0.415278 -0.391295 -0.394831 -0.381496 -0.382063 -0.358983 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220 221 222 223 224 225 226 227 228 229 230 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76008 -9.98428 -9.94108 -9.92019 -9.91678 -9.90817 -9.89380 -9.88995 -9.88758 -9.88233 -9.87837 -9.87494 -9.87344 -9.86936 -9.86758 -9.86737 -9.86659 -0.94747 -0.75795 -0.72844 -0.71326 -0.70088 -0.68222 -0.65777 -0.63375 -0.60523 -0.57695 -0.55704 -0.53307 -0.51812 -0.51507 -0.49769 -0.49487 -0.48578 -0.44124 -0.42509 -0.41657 -0.40537 -0.40263 -0.39210 -0.38030 -0.37322 -0.36400 -0.35998 -0.35334 -0.35291 -0.34805 -0.34458 -0.33719 -0.33117 -0.32256 -0.31951 -0.31039 -0.30082 -0.29809 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13257 0.85912 0.97908 0.86828 1.09346 1.03625 1.22338 0.24207 0.37859 0.40787 1.17430 0.81418 0.72268 0.62641 0.86402 0.90618 0.88346 0.06264 0.17758 0.15876 1.17431 0.81423 0.72243 0.62775 0.85983 0.90555 0.88598 0.06246 0.16768 0.16913 1.17431 0.81420 0.72318 0.62090 0.86359 0.90201 0.88436 0.05988 0.18186 0.15657 1.17432 0.81421 0.72214 0.64378 0.87397 0.86988 0.90182 0.11221 0.13286 0.16559 1.17429 0.81418 0.72148 0.63377 0.86251 0.91321 0.88038 0.06276 0.16658 0.15253 1.17430 0.81426 0.72347 0.62311 0.90701 0.87018 0.87566 0.16251 0.08356 0.14867 1.17431 0.81421 0.72431 0.61611 0.86665 0.89774 0.88547 0.06904 0.16553 0.16099 1.17430 0.81425 0.72307 0.62469 0.90580 0.86818 0.88211 0.16838 0.07236 0.13864 1.17431 0.81424 0.72453 0.61519 0.86391 0.90533 0.88206 0.05394 0.17291 0.14618 1.17433 0.81423 0.72399 0.64315 0.88547 0.86339 0.89257 0.16704 0.09548 0.14876 1.17431 0.81428 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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 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.220666 -0.390206 -0.389348 -0.380867 -0.410778 -0.381694 -0.382730 -0.374366 -0.371778 -0.352599 -0.408406 -0.357528 -0.474592 -0.699341 -0.110597 -0.240194 -0.108378 0.195598 0.208082 0.198920 0.192185 0.187969 0.184942 0.192985 0.197444 0.221743 0.184896 0.189848 0.206344 0.188895 0.181197 0.216629 0.197885 0.180361 0.208342 0.202541 0.206944 0.195072 0.189763 0.226108 0.215682 0.207662 0.210945 0.213901 0.223929 0.262730 0.164528 0.00000 -1.88758661e+00 5.98219595e-02 2.23438850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7978 0.1521 0.5679 4.8337 -104.7727 -109.2687 -107.3943 9.6780 0.2631 -3.6777 2.3725 -2.1234 -0.2491 9.6780 0.2631 -3.6777 -91.0588 -16.9323 7.6619 -30.3877 -12.2908 3.9771 -12.1881 -10.4380 12.2250 -1.1540 -8318.0620 -2233.8646 -348.1631 117.4610 16.3330 79.9968 -73.6822 -15.0999 -47.9855 -1742.9103 -1439.6310 -424.8037 -26.3507 -15.9823 13.1131 0 -701.9246471 5.943E-9 7.596E-6 1.7639074,-1.5787324,-0.185175,7.1953411,0.1956139,-2.7342718 C01 [X(C16H30O1)] -1.8875866 0.059822 0.2234389 @ -0.000014716 -0.000006111 0.000010732 0.000014142 0.000005522 0.000004903 -0.000004388 -0.000006167 -0.000010691 -0.000014266 0.000013573 -0.000002438 0.000004924 -0.000011729 -0.000007232 -0.000008925 -0.000000921 -0.000021667 -0.000009769 -0.000001028 0.000002336 0.000015870 -0.000003146 0.000005166 -0.000016664 0.000029851 0.000005380 -0.000006438 0.000001328 -0.000001791 0.000013666 -0.000001525 0.000024720 0.000010434 0.000006583 -0.000010763 0.000001003 -0.000008902 -0.000005419 -0.000006063 -0.000006027 0.000002616 -0.000014496 0.000008295 -0.000004555 -0.000003245 -0.000000228 -0.000014756 0.000028692 0.000006067 0.000001437 -0.000000298 -0.000005255 0.000000116 -0.000006014 -0.000004018 -0.000000606 0.000004796 -0.000001301 0.000001925 -0.000002121 0.000002999 0.000000093 0.000005613 -0.000001800 -0.000002610 0.000000596 -0.000002583 0.000000046 -0.000001059 0.000003818 0.000001996 -0.000006524 -0.000005485 0.000003925 0.000004187 0.000001661 0.000004892 0.000000319 -0.000004483 0.000006795 0.000005803 -0.000002123 0.000006284 -0.000001072 -0.000017080 -0.000009356 -0.000003544 -0.000000184 -0.000010744 0.000000114 -0.000000665 -0.000005704 0.000003679 -0.000002742 0.000002360 0.000000089 -0.000006017 0.000003705 -0.000001268 -0.000000011 -0.000001806 0.000001468 -0.000000376 -0.000002123 -0.000001471 0.000001779 0.000008038 0.000004842 0.000004419 0.000005494 -0.000005933 0.000000761 -0.000004325 0.000002498 -0.000002772 -0.000001055 0.000001269 0.000003319 0.000000421 0.000000951 0.000007979 0.000004754 -0.000003290 -0.000005065 -0.000006737 0.000001224 0.000003802 -0.000009544 0.000004160 0.000002787 0.000000477 0.000001656 0.000002027 0.000012576 0.000001331 0.000000531 0.000009849 -0.000001760 0.000000645 0.000002885 208.17059999999992 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,13,15,16,17,1/CRV:14.3,15.3,16.3,17.1/rA:47O1CCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000145684 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H30O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,13,15,16,17,1/CRV:14.3,15.3,16.3,17.1/rA:47O1CCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7571.inp" -scrdir="/scratch/" chk=000145684-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 000145684 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000208 0.000042 0.072217 0.025192 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.375540e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1193.4856703545 230 528 230 67 67 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,13,15,16,17,1/CRV:14.3,15.3,16.3,17.1/rA:47O1CCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.651947 0.000000 5.783855 1.546256 0.000000 4.401514 1.545799 2.580503 0.000000 6.557885 2.605099 1.550832 3.980714 0.000000 3.712308 2.582732 3.964260 1.545577 5.187652 0.000000 6.037038 3.183581 2.618787 4.624580 1.550899 5.585963 0.000000 4.229128 3.965373 5.161332 2.582005 6.528963 1.545379 7.000511 0.000000 5.800949 3.830925 3.169996 4.986131 2.594402 5.986538 1.547359 7.242454 0.000000 4.302363 5.160066 6.504142 3.962279 7.764218 2.578431 8.078169 1.545280 8.348457 0.000000 5.947334 5.044085 4.640176 6.172765 3.984224 6.944115 2.598910 8.197966 1.547837 9.134204 0.000000 5.399596 6.509065 7.741558 5.163936 9.094157 3.963219 9.471949 2.582540 9.639980 1.545733 10.439865 0.000000 4.978188 5.065794 5.136679 6.121401 4.660222 6.552008 3.201166 7.813307 2.613860 8.519907 1.560970 9.861682 0.000000 6.032665 7.735999 9.064754 6.504034 10.339495 5.154925 10.606851 3.961238 10.804212 2.576525 11.478980 1.544319 10.739677 0.000000 3.645178 4.746882 5.076528 5.468790 5.059674 5.726316 3.860513 6.815185 3.133314 7.442425 2.552979 8.693438 1.506197 9.544236 0.000000 2.423479 4.166485 4.896646 4.698219 5.145932 4.654593 4.181407 5.720640 3.831960 6.202943 3.659144 7.488713 2.559912 8.271062 1.367967 0.000000 1.263766 4.605350 5.477155 4.647947 6.073017 4.353748 5.348229 5.065739 4.884575 5.398137 4.855831 6.509572 3.903042 7.242844 2.476395 1.472026 0.000000 5.216264 1.110561 2.181961 2.183815 2.824306 2.835106 3.484533 4.279936 4.479618 5.321045 5.628068 6.730877 5.558132 7.865068 5.401934 4.746809 5.291257 0.000000 3.834851 1.108804 2.187721 2.168820 2.865196 2.776613 2.856695 4.215627 3.345581 5.223438 4.315565 6.633088 4.105914 7.751342 3.710991 3.080199 3.655275 1.776147 0.000000 5.604339 2.177639 1.109348 2.806407 2.191938 4.234130 2.900725 5.257093 2.867018 6.647609 4.339916 7.783335 4.966722 9.150092 4.758171 4.724671 5.170431 3.094522 2.534997 0.000000 6.612620 2.173403 1.109606 2.791110 2.174169 4.249231 3.549128 5.277711 4.153114 6.696373 5.665134 7.834505 6.235936 9.216501 6.173378 5.946936 6.422426 2.538015 3.094832 1.770140 0.000000 4.209348 2.177499 2.787229 1.110823 4.254816 2.177788 4.785686 2.797115 4.796542 4.227640 5.955988 5.255517 5.996612 6.655037 5.199548 4.552212 4.323083 3.096260 2.535001 2.554049 3.080795 0.000000 5.457280 2.182633 2.826954 1.110630 4.267165 2.185360 5.211761 2.826855 5.676585 4.277153 6.987602 5.313615 7.076067 6.718907 6.511940 5.793871 5.746918 2.528930 3.088564 3.158406 2.580744 1.776277 0.000000 7.465912 3.541691 2.179365 4.757039 1.109980 6.091621 2.177493 7.338119 2.847499 8.655314 4.252918 9.918319 5.228711 11.224325 5.725690 5.992359 6.901485 3.819146 3.873207 2.512048 2.464942 4.894544 4.903375 0.000000 7.033640 2.860113 2.177097 4.277728 1.109679 5.343644 2.176719 6.738994 3.532867 7.897633 4.768519 9.271628 5.276364 10.461894 5.757132 5.705990 6.676174 2.629851 3.241072 3.097208 2.489980 4.796131 4.439252 1.777055 0.000000 2.649916 2.803376 4.234480 2.180999 5.296974 1.109136 5.379139 2.172615 5.657989 2.779708 6.405480 4.225064 5.820038 5.240273 4.886433 3.710171 3.341904 3.154692 2.537847 4.404367 4.767758 2.538625 3.099552 6.260544 5.534724 0.000000 4.372463 2.825336 4.276305 2.181363 5.328716 1.110626 5.786273 2.181471 6.441764 2.826333 7.396559 4.266925 6.949933 5.293927 6.282959 5.175522 5.059023 2.623901 3.111921 4.791782 4.472347 3.095034 2.534532 6.287183 5.252593 1.778728 0.000000 6.957693 4.170802 3.551910 5.660454 2.178012 6.587021 1.110062 8.037265 2.175806 9.076441 2.787966 10.500132 3.483285 11.599755 4.481627 4.944053 6.227647 4.287323 3.871943 3.897089 4.344005 5.877811 6.187449 2.492263 2.467860 6.373641 6.686913 0.000000 5.294752 2.871955 2.888919 4.325867 2.182407 5.016091 1.107669 6.494968 2.187717 7.421102 2.876190 8.873605 2.892211 9.907812 3.421350 3.475584 4.704050 3.039855 2.290053 3.301874 3.883334 4.617331 5.042973 3.090228 2.498317 4.685783 5.132616 1.773550 0.000000 4.037788 4.229982 5.240771 2.792170 6.672318 2.176815 7.083266 1.110369 7.089084 2.176758 8.014918 2.807271 7.699884 4.246932 6.589293 5.594059 4.769844 4.790362 4.396871 5.099590 5.408546 2.547108 3.128704 7.398741 7.053024 2.534419 3.094276 8.166630 6.671272 0.000000 5.319072 4.279931 5.321284 2.833116 6.740113 2.185712 7.431946 1.110963 7.765180 2.183840 8.856423 2.816420 8.604958 4.254930 7.696979 6.664150 6.097941 4.488005 4.777192 5.486515 5.202912 3.145657 2.623940 7.469001 6.873326 3.093928 2.530135 8.447513 7.019386 1.778232 0.000000 4.982338 3.333967 2.852022 4.236740 2.863678 5.219835 2.183808 6.363621 1.107819 7.486707 2.180021 8.712650 2.852211 9.901703 2.793151 3.298483 4.100830 4.187055 2.812692 2.298841 3.868726 3.886461 4.999209 3.249717 3.867260 4.875525 5.818660 3.092422 2.521907 6.113163 6.924610 0.000000 6.737492 4.437051 3.423601 5.520145 2.777862 6.692314 2.173392 7.873938 1.109465 9.087367 2.172793 10.316196 3.548251 11.557090 4.093635 4.866906 5.814398 5.106075 4.167992 2.985513 4.216920 5.248424 6.062187 2.578970 3.780162 6.483839 7.177581 2.548460 3.093111 7.659381 8.296910 1.774424 0.000000 4.866418 5.301674 6.719290 4.267198 7.878698 2.813390 8.231984 2.181906 8.692928 1.110639 9.490339 2.179529 8.831317 2.800712 7.876924 6.597302 5.970891 5.228227 5.418934 7.035101 6.864600 4.779943 4.488118 8.815869 7.856609 3.103707 2.605669 9.163476 7.510733 3.094751 2.540578 7.927022 9.465719 0.000000 3.416760 5.247466 6.640482 4.226500 7.805718 2.795884 7.904499 2.175216 8.080536 1.109435 8.697547 2.181491 7.941418 2.809257 6.789065 5.506054 4.600343 5.477081 5.073748 6.722264 7.006382 4.395268 4.787382 8.740731 7.999801 2.537082 3.148033 8.891261 7.173557 2.525769 3.094800 7.214959 8.897236 1.777486 0.000000 6.226993 5.737435 5.258390 6.698960 4.767608 7.498109 3.539216 8.626791 2.182629 9.579351 1.109202 10.794015 2.185357 11.849765 2.798780 4.062246 5.044937 6.449188 5.025968 4.744930 6.246827 6.309028 7.516801 4.895505 5.659814 6.938834 8.072076 3.776208 3.894270 8.307095 9.305112 2.529050 2.451287 10.042077 9.112379 0.000000 6.917063 5.716674 5.206164 6.978329 4.249366 7.778996 2.831162 9.103236 2.184586 10.039961 1.108569 11.390143 2.175542 12.417581 3.483422 4.562818 5.852029 6.157070 5.056797 5.040450 6.168032 6.858319 7.730000 4.390329 4.892763 7.277372 8.128400 2.564742 3.216822 8.989206 9.721197 3.095992 2.528757 10.321787 9.622626 1.777762 0.000000 5.247323 6.669035 7.790197 5.268302 9.192684 4.245837 9.528049 2.809240 9.520168 2.176998 10.291512 1.109323 9.766857 2.181610 8.512619 7.387728 6.277891 7.061945 6.744930 7.673400 7.919058 5.123123 5.476865 9.958390 9.497413 4.418049 4.794748 10.594121 8.998210 2.576745 3.139190 8.526526 10.148353 3.092645 2.530093 10.535192 11.293827 0.000000 6.288323 6.706399 7.850191 5.294125 9.248530 4.253775 9.796548 2.808787 10.039335 2.179985 10.965090 1.109753 10.500530 2.182459 9.400506 8.231772 7.340270 6.866844 7.004232 7.940524 7.785569 5.448244 5.208940 10.017104 9.371865 4.764339 4.456210 10.819123 9.265820 3.128194 2.585776 9.130659 10.643222 2.536889 3.095839 11.343623 11.890792 1.775463 0.000000 5.042614 4.747043 4.962845 5.936416 4.363030 6.280851 2.899800 7.651481 2.891126 8.303196 2.203423 9.726588 1.105062 10.561047 2.154887 2.691917 4.158595 5.031836 3.795963 5.035409 6.040315 6.014858 6.862900 5.066226 4.767541 5.577987 6.509239 3.075478 2.316616 7.696574 8.412656 3.239972 3.904832 8.479038 7.758750 3.104622 2.517551 9.756798 10.337050 0.000000 5.614801 6.166343 6.233320 7.200462 5.679838 7.556070 4.173722 8.783654 3.540226 9.400568 2.173793 10.721100 1.110378 11.519536 2.138689 3.255717 4.501863 6.626451 5.187458 6.038554 7.327556 7.051092 8.172215 6.180424 6.262593 6.759775 7.945194 4.263010 3.897013 8.646999 9.618599 3.852499 4.336554 9.715619 8.745149 2.484229 2.449796 10.604233 11.415659 1.780215 0.000000 6.487331 7.871385 9.258242 6.730936 10.465859 5.316549 10.766882 4.284013 11.113441 2.844991 11.806338 2.197977 11.031669 1.106697 9.928601 8.613468 7.719062 7.843860 7.926782 9.471657 9.374634 7.052983 6.888099 11.387211 10.471636 5.462050 5.221525 11.711096 10.019037 4.811758 4.475999 10.278278 11.896261 2.615960 3.175999 12.267235 12.689362 3.107911 2.547086 10.744644 11.821296 0.000000 6.939892 8.668918 9.937230 7.361497 11.265444 6.096875 11.575647 4.782545 11.717418 3.541145 12.410372 2.206352 11.705953 1.105998 10.468499 9.225506 8.126372 8.837114 8.723791 9.968979 10.036027 7.434249 7.501958 12.111058 11.416059 6.232249 6.284300 12.588956 10.915340 4.935898 4.946495 10.779725 12.430340 3.819932 3.824273 12.729865 13.373766 2.530189 2.533559 11.574924 12.480457 1.788052 0.000000 5.472371 7.833999 9.202101 6.705790 10.410796 5.304954 10.515941 4.280309 10.638576 2.838102 11.174225 2.196611 10.325718 1.106390 9.081767 7.800071 6.705303 8.010545 7.691534 9.242870 9.481772 6.799270 7.089851 11.330083 10.579151 5.155219 5.509383 11.496378 9.764550 4.467672 4.815741 9.737198 11.447879 3.155699 2.618221 11.514071 12.122664 2.547356 3.107674 10.178107 11.029171 1.785485 1.788311 0.000000 3.930786 5.403733 5.601748 5.949708 5.693901 6.262301 4.569854 7.184440 3.525568 7.835025 2.875946 8.960690 2.224215 9.831370 1.104144 2.124648 2.668922 6.188714 4.441161 5.079300 6.662825 5.484298 6.976089 6.229550 6.512117 5.436564 6.953374 5.206809 4.317975 6.793038 8.074735 3.059638 4.293110 8.395585 7.162086 2.676417 3.862413 8.645402 9.688432 3.122333 2.567343 10.323127 10.686514 9.340128 0.000000 2.689784 3.801803 4.717725 4.488253 4.873285 4.321555 3.959423 5.549272 4.029983 5.965936 3.987999 7.367387 2.838952 8.101816 2.156022 1.097831 2.201073 4.146184 2.708364 4.799539 5.738307 4.607450 5.552359 5.835343 5.234352 3.400958 4.621717 4.661744 3.040362 5.638682 6.453205 3.653542 5.122903 6.181260 5.317409 4.630671 4.737591 7.430103 8.070551 2.516046 3.585006 8.306503 9.118632 7.675742 3.116266 0.000000 2.073645 5.320689 5.987507 5.278277 6.604038 5.131405 5.853134 5.666527 5.105393 6.049274 4.966647 6.991071 4.164669 7.744722 2.658719 2.193207 1.121515 6.130009 4.428390 5.486965 6.922142 4.740016 6.340018 7.311250 7.333566 4.201537 5.954157 6.727638 5.370568 5.169291 6.676245 4.264946 5.915311 6.751515 5.260247 4.904523 6.012036 6.590630 7.830058 4.677326 4.637897 8.341365 8.534670 7.178777 2.365733 3.153974 0.000000 C16H30O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,11,13,15,16,17,1/CRV:14.3,15.3,16.3,17.1/rA:47O1CCCCCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s1s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5981534 0.1713405 0.1380974 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= 13203 NPrTT= 64708 LenC2= 11376 LenP2D= 35147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.24D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -701.452771368513 -701.620358139985 -0.167586771472 -701.763472000345 -0.143113860360 -698.746607116393 3.016864883952 -701.600639534272 -2.854032417879 -701.914404521088 -0.313764986816 -701.923099311311 -0.008694790223 -701.924218727590 -0.001119416278 -701.924446823420 -0.000228095830 -701.924452827728 -0.000006004308 -701.924661728341 -0.000208900613 -701.924662111776 -0.000000383435 -701.924662069427 0.000000042349 -701.924662159474 -0.000000090047 -701.924662191696 -0.000000032222 -701.924662192083 -0.000000000386 -701.924662192293 -0.000000000210 -701.924662192289 0.000000000004 -701.924662192 18 6.979747607199e+02 -4.016618102282e+03 1.423233009015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206471. IVT= 180496 IEndB= 180496 NGot= 939524096 MDV= 586480706 LenX= 586480706 LenY= 586427365 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= 26565 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359039533. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.62D+02 1.48D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.24D+02 4.34D+00. 141 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 5.52D-01 6.80D-02. 141 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 6.15D-05 5.39D-04. 54 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 3.10D-09 4.16D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 6.98D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 621 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.451 -8.680 159.719 2.649 3.822 141.235 382.988 -2.820 241.716 19.504 10.807 249.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3567.100S 2017-07-21T14:49:33.000+02:00 -18.76008 -9.98428 -9.94108 -9.92019 -9.91678 -9.90817 -9.89380 -9.88995 -9.88758 -9.88234 -9.87837 -9.87494 -9.87344 -9.86936 -9.86758 -9.86737 -9.86659 -0.94747 -0.75795 -0.72844 -0.71326 -0.70088 -0.68222 -0.65777 -0.63375 -0.60523 -0.57695 -0.55704 -0.53307 -0.51812 -0.51507 -0.49769 -0.49487 -0.48578 -0.44124 -0.42509 -0.41657 -0.40538 -0.40263 -0.39210 -0.38030 -0.37322 -0.36400 -0.35998 -0.35334 -0.35291 -0.34804 -0.34458 -0.33719 -0.33117 -0.32256 -0.31950 -0.31039 -0.30082 -0.29809 -0.29131 -0.28026 -0.27822 -0.27457 -0.26598 -0.26479 -0.26129 -0.25991 -0.25503 -0.24727 -0.24152 -0.20365 -0.10223 0.00110 0.06981 0.07613 0.08509 0.08718 0.10053 0.10429 0.10479 0.10688 0.11553 0.12452 0.12959 0.13492 0.13642 0.14221 0.14560 0.14997 0.15460 0.15526 0.16100 0.16684 0.16834 0.17206 0.17431 0.17956 0.18080 0.18842 0.19167 0.19333 0.19420 0.19904 0.20264 0.20869 0.21045 0.21421 0.22146 0.22680 0.23078 0.23907 0.24380 0.24570 0.24621 0.25540 0.26138 0.26657 0.26738 0.27491 0.28568 0.29045 0.29141 0.29916 0.30994 0.31182 0.31616 0.31952 0.32467 0.33234 0.33466 0.33607 0.34820 0.35405 0.36151 0.36341 0.37097 0.37588 0.38871 0.39152 0.40822 0.41009 0.41830 0.42138 0.43788 0.44508 0.45153 0.45317 0.46777 0.47716 0.48787 0.49555 0.49879 0.50922 0.51425 0.52274 0.52430 0.53186 0.54493 0.55935 0.56783 0.57194 0.58712 0.60898 0.62438 0.66189 0.68291 0.71490 0.75481 0.76064 0.79693 0.80011 0.83054 0.84141 0.85868 0.87527 0.88878 0.91586 0.92559 0.94595 0.95759 0.98451 0.99695 1.00229 1.01010 1.01887 1.03766 1.05120 1.06588 1.07632 1.09559 1.09824 1.10123 1.11696 1.12265 1.12430 1.12637 1.14511 1.14759 1.16355 1.18062 1.18925 1.20098 1.20358 1.21560 1.24531 1.26400 1.27879 1.29109 1.30170 1.33616 1.35049 1.35932 1.37797 1.44543 1.46683 1.55977 1.70908 22.34011 22.47918 22.50072 22.52542 22.56484 22.59246 22.61824 22.63533 22.65326 22.66421 22.67103 22.67987 22.69047 22.69607 22.70504 22.71548 41.53847 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.220684 -0.390104 -0.389465 -0.380852 -0.410789 -0.381710 -0.382742 -0.374345 -0.371684 -0.352603 -0.408502 -0.357548 -0.474427 -0.699312 -0.110729 -0.240089 -0.108328 0.195589 0.208054 0.198959 0.192188 0.187965 0.184933 0.193009 0.197457 0.221736 0.184903 0.189843 0.206332 0.188892 0.181187 0.216616 0.197867 0.180366 0.208336 0.202553 0.206947 0.195079 0.189764 0.226066 0.215656 0.207656 0.210940 0.213893 0.223949 0.262670 0.164506 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 O C C C C C C C C C C C C C C C C -0.220684 0.013539 0.001682 -0.007954 -0.020322 0.024929 0.013433 -0.004266 0.042799 0.036099 0.000999 0.027295 -0.032706 -0.066823 0.113221 0.022581 0.056178 0.00000 1.88738797e+00 -5.06200469e-02 2.26789426e-01 2.37450709e+02 -8.68027071e+00 1.59718826e+02 2.64932143e+00 3.82201902e+00 1.41235030e+02 -12.2854 -5.2065 -0.0006 0.0003 0.0007 4.0312 15.2632 17.4901 33.4907 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4795 17.1697 33.3978 39.8621 54.5201 56.2000 69.1266 91.7778 98.7078 128.7855 133.3526 141.1942 146.6604 147.9012 174.7990 187.1391 200.5663 239.7749 243.5923 266.3806 274.6536 291.3645 336.9452 395.6349 419.7675 442.9725 452.3974 480.1792 514.7767 551.6700 708.7514 722.9094 727.8099 745.2432 768.5196 786.6608 803.9271 828.3779 855.1675 879.7237 885.8626 890.2828 921.8873 943.2502 968.4100 976.5125 992.8663 1000.0381 1007.1001 1018.1758 1021.9554 1047.4063 1057.5642 1074.6726 1078.8630 1082.3110 1089.6223 1111.5967 1113.7612 1123.1040 1144.2221 1150.5197 1178.0841 1186.9063 1209.1421 1219.1030 1233.3254 1250.7849 1255.8686 1260.4280 1275.5544 1279.3647 1280.6961 1285.4807 1288.3696 1291.0636 1294.7704 1303.3500 1311.1693 1325.1559 1331.6332 1342.2653 1346.1447 1352.5199 1355.2674 1357.0423 1361.9681 1378.8067 1386.7623 1459.2908 1459.4073 1461.7060 1462.5836 1463.9852 1465.6729 1466.8621 1469.9368 1473.5428 1477.1805 1477.5312 1480.7717 1486.0927 1489.3579 1597.7695 1645.6227 2858.1243 2945.2529 2947.7737 2952.3792 2953.1751 2955.1694 2958.0671 2961.3502 2963.2202 2965.2044 2968.1852 2969.8344 2970.8175 2978.3930 2984.7030 2987.7198 2997.4744 3001.3798 3005.0647 3014.9126 3021.1849 3024.6223 3032.5731 3040.8978 3043.3328 3045.8601 3065.6573 3066.4568 3068.3951 3126.8590 4.3408 4.6295 1.9142 5.8221 3.0673 3.1163 2.8839 1.6613 2.6374 3.0260 1.8364 2.4595 2.7008 2.4580 3.5597 2.3399 3.0207 1.0967 2.4940 2.9828 2.2754 2.2935 2.4244 2.5541 3.5336 3.0466 2.5419 2.4023 2.4115 3.4499 1.1865 1.0612 1.0966 1.1699 1.2531 1.5045 1.4476 1.8169 1.4377 2.1929 1.7974 1.8049 1.5805 1.4313 1.6281 2.1832 1.7628 1.2347 2.3118 1.9886 1.7621 2.5021 2.0531 2.2734 2.1003 1.7049 2.0280 2.1245 2.2506 2.3036 2.1315 1.6910 1.4237 1.7200 1.3683 1.4131 1.3576 1.3637 1.3069 1.3624 1.2415 1.0891 1.1735 1.2737 1.1592 1.0898 1.1991 1.1898 1.2364 1.3423 1.3188 1.4230 1.4634 1.5613 1.6117 1.5511 1.4913 1.2577 1.2179 1.0736 1.0748 1.0764 1.0761 1.0738 1.0839 1.0832 1.0967 1.0789 1.0889 1.0426 1.0883 1.0847 1.0949 7.7000 5.5852 1.0849 1.0588 1.0588 1.0595 1.0595 1.0604 1.0611 1.0610 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