Gaussian 09 GINC-KIMIK2021 CBGUSER 000247703 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.25359999999984 0 1 AuxInfo=1/0/N:21,22,18,16,17,12,13,19,20,14,15,11,7,8,9,10,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:13.1,14.1,15.1,16.1/rA:44SSOOOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3s4;s11;s11;s3;s4s14;s12;s13;s16s17;s5s14;s6s15;s1;s2;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23739.inp" -scrdir="/scratch/" chk=000247703.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247703 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 32 32 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 31.9720718 31.9720718 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 2 2 3 3 4 4 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 5 7 8 21 6 9 10 22 11 14 11 15 19 20 12 13 16 23 24 17 25 26 15 19 27 20 28 18 29 30 18 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.6942 1.4377 1.4367 1.7325 1.6942 1.4378 1.4366 1.7325 1.4572 1.4409 1.4503 1.4412 1.438 1.4381 1.5279 1.5281 1.5323 1.1089 1.107 1.532 1.1062 1.1093 1.5447 1.5372 1.1134 1.5371 1.1138 1.5344 1.1095 1.1059 1.5344 1.1059 1.1094 1.1067 1.1061 1.1045 1.1106 1.1044 1.1108 1.1018 1.1024 1.1059 1.1018 1.1024 1.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 5 5 5 7 7 8 6 6 6 9 9 10 11 11 1 2 3 3 3 4 4 12 11 11 11 16 16 23 11 11 11 17 17 25 3 3 3 15 15 19 4 4 4 14 14 20 12 12 12 18 18 29 13 13 13 18 18 31 16 16 16 17 17 33 5 5 5 14 14 35 6 6 6 15 15 37 1 1 1 39 39 40 2 2 2 42 42 43 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 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 7 8 21 8 21 21 9 10 22 10 22 22 14 15 19 20 4 12 13 12 13 13 16 23 24 23 24 24 17 25 26 25 26 26 15 19 27 19 27 27 14 20 28 20 28 28 18 29 30 29 30 30 18 31 32 31 32 32 17 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 106.4785 106.6011 97.3957 119.8661 112.0935 111.6092 106.4445 106.6155 97.4297 119.8621 112.101 111.5981 110.9186 110.8501 117.3 117.2832 105.3344 108.7895 106.5724 108.3579 111.074 116.1437 111.346 108.4755 109.6762 110.7887 110.2233 106.1833 111.2172 109.8608 108.543 110.4241 110.7771 105.864 104.3483 107.6215 105.3943 114.1687 114.2306 110.2924 104.3245 107.9554 105.1283 114.2517 114.2064 110.193 111.5162 109.2452 109.7271 109.7027 110.2383 106.2686 111.4441 109.7328 109.3214 110.2407 109.7039 106.2595 110.792 110.0368 109.8966 110.032 109.899 106.0775 103.906 109.6558 109.1394 113.3469 110.4567 110.1116 103.9029 109.574 109.1332 113.4015 110.4305 110.1669 113.477 113.3552 112.7618 106.1424 105.2469 105.1027 113.4783 113.3549 112.7646 106.1388 105.2481 105.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 21 5 5 5 7 7 7 8 8 8 9 10 22 6 6 6 9 9 9 10 10 10 14 14 14 11 11 11 15 15 15 11 11 11 1 1 1 2 2 2 3 3 3 4 4 4 13 13 13 3 3 3 4 4 4 12 12 12 11 11 11 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 3 3 3 19 19 19 27 27 27 3 3 3 15 15 15 27 27 27 4 4 4 14 14 14 28 28 28 12 12 12 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 11 11 11 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 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 5 5 5 21 21 21 21 21 21 21 21 21 6 6 6 22 22 22 22 22 22 22 22 22 11 11 11 14 14 14 11 11 11 15 15 15 19 19 19 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 39 40 41 39 40 41 39 40 41 20 20 20 42 43 44 42 43 44 42 43 44 4 12 13 15 19 27 3 12 13 14 20 28 14 35 36 15 37 38 16 23 24 16 23 24 16 23 24 17 25 26 17 25 26 17 25 26 18 29 30 18 29 30 18 29 30 18 31 32 18 31 32 18 31 32 4 20 28 4 20 28 4 20 28 5 35 36 5 35 36 5 35 36 6 37 38 6 37 38 6 37 38 17 33 34 17 33 34 17 33 34 16 33 34 16 33 34 16 33 34 -50.5709 78.4852 -166.2872 -122.4601 116.3604 -2.9112 126.3542 5.1746 -114.0969 -11.2801 -132.4597 108.2688 -49.8281 79.2109 -165.5561 -122.4524 116.3722 -2.899 126.3812 5.2058 -114.0654 -11.2434 -132.4188 108.31 -5.1413 110.8514 -123.2151 15.8945 -105.751 136.5463 -8.9487 -125.2369 106.0516 18.3043 -103.5917 138.7957 -177.7455 -56.2819 64.4119 -178.2683 -56.7837 63.9239 168.0046 45.8404 -69.7259 -77.9652 159.8705 44.3043 47.8315 -74.3327 170.101 -169.404 68.0316 -47.2914 76.3682 -46.1961 -161.5192 -48.0436 -170.608 74.069 -51.7313 69.7004 -174.1694 69.0859 -169.4824 -53.3522 -173.6844 -52.2527 63.8775 52.1775 174.5739 -69.2601 174.4163 -63.1873 52.9787 -68.6304 53.766 169.932 -20.3918 97.2538 -134.6039 96.8204 -145.534 -17.3918 -134.949 -17.3034 110.8388 -143.4104 97.6233 -26.4832 101.2782 -17.6881 -141.7947 -28.9283 -147.8946 87.9989 -142.324 98.7819 -25.418 102.1295 -16.7646 -140.9645 -28.0252 -146.9193 88.8808 57.9686 -63.9349 179.6105 -63.197 174.8995 58.445 -179.8874 58.209 -58.2455 -58.2184 63.6879 -179.859 179.6779 -58.4158 58.0374 62.9965 -175.0972 -58.6441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 264 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 44 44 44 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= 17020 NPrTT= 83962 LenC2= 14056 LenP2D= 42227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.73D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00148 0.00296 0.00349 0.00523 0.00535 0.00549 0.00578 0.00657 0.00760 0.01178 0.01259 0.01521 0.01911 0.02044 0.03749 0.03923 0.03982 0.04040 0.04143 0.04767 0.04827 0.04890 0.05105 0.05266 0.05534 0.05621 0.05704 0.05819 0.05899 0.06014 0.06249 0.06567 0.06654 0.06910 0.06967 0.07034 0.07224 0.07861 0.08015 0.08037 0.08080 0.08100 0.08183 0.08214 0.08381 0.08657 0.08785 0.09860 0.10396 0.10743 0.10892 0.10964 0.11283 0.11901 0.12149 0.12348 0.12806 0.13331 0.13483 0.14377 0.14498 0.14902 0.15515 0.15942 0.16059 0.16186 0.16358 0.16438 0.16708 0.16961 0.17400 0.18163 0.19088 0.19781 0.21126 0.21940 0.22520 0.22896 0.24028 0.25192 0.25500 0.27330 0.27825 0.28103 0.28842 0.29326 0.29607 0.29715 0.29992 0.30181 0.30626 0.31938 0.32282 0.32386 0.32622 0.32649 0.32675 0.32687 0.32731 0.32883 0.32961 0.33004 0.33036 0.33044 0.33067 0.33118 0.33159 0.33203 0.33412 0.33421 0.33472 0.33627 0.33720 0.34246 0.34570 0.36270 0.36719 0.38782 0.40961 0.42176 0.44912 0.50233 0.69537 1.00450 1.01550 RFO step: Lambda=-3.06678928D-08. 1 2 0.00077390 0.00000034 0.00000022 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 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 A88 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 3.58073 3.06602 3.05166 3.58507 3.58193 3.06663 3.05132 3.58397 2.81616 2.79089 2.82383 2.79269 2.79228 2.79151 2.90590 2.90527 2.92677 2.09240 2.08775 2.92498 2.08789 2.09247 2.91935 2.91639 2.08450 2.91519 2.08456 2.92361 2.09206 2.09071 2.92368 2.09048 2.09279 2.09755 2.09110 2.08882 2.09287 2.08775 2.09449 2.07633 2.07315 2.07443 2.07623 2.07321 2.07453 1.87847 1.92838 1.65338 2.10504 1.93020 1.91456 1.87515 1.93166 1.65299 2.10271 1.93412 1.91389 1.90101 1.89792 1.97861 1.97967 1.83848 1.94649 1.88614 1.88713 1.94249 1.95982 1.94143 1.87674 1.90795 1.92087 1.93484 1.88008 1.94505 1.90721 1.87658 1.93713 1.92358 1.87184 1.81078 1.91832 1.87651 1.98452 1.95638 1.91197 1.81056 1.92030 1.87473 1.98639 1.95528 1.91113 1.94066 1.90054 1.90919 1.91085 1.92942 1.87168 1.94258 1.90991 1.90093 1.92981 1.90756 1.87146 1.93540 1.90943 1.92088 1.91013 1.92073 1.86592 1.84472 1.91622 1.92640 1.94697 1.90600 1.92227 1.85417 1.90626 1.92584 1.95156 1.90143 1.92356 1.85182 1.84994 1.84620 1.97208 1.96595 1.96522 1.85188 1.85095 1.84395 1.97288 1.96647 1.96490 -0.52332 1.80770 -2.50193 -3.08852 1.09373 -0.99652 1.26019 -0.84075 -2.93099 -1.10330 3.07895 0.98871 -0.52362 1.80419 -2.50554 -3.07393 1.10685 -0.98241 1.27767 -0.82473 -2.91400 -1.08547 3.09532 1.00605 -0.17675 1.86635 -2.25461 0.44478 -1.68323 2.51995 -0.18080 -2.26380 1.85910 0.44688 -1.68425 2.51987 2.61593 -1.56516 0.55713 2.46770 -1.70782 0.40922 3.06718 0.96281 -1.07359 -1.20262 2.97620 0.93979 0.94718 -1.15719 3.08959 -3.09704 1.03891 -0.98728 1.17552 -0.97171 -2.99789 -0.94287 -3.09010 1.16690 -0.96197 1.14492 -3.09789 1.11619 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0.00005 -0.00011 0.00001 -0.00005 -0.00005 0.00007 0.00001 -0.00017 -0.00011 -0.00011 0.00012 0.00016 0.00012 0.00016 0.00009 0.00010 -0.00008 -0.00015 -0.00012 -0.00027 -0.00032 -0.00031 0.00025 0.00040 0.00042 0.00007 0.00010 0.00004 0.00011 0.00014 0.00008 0.00009 0.00011 0.00006 -0.00009 -0.00012 -0.00012 -0.00005 -0.00008 -0.00008 -0.00006 -0.00009 -0.00009 -0.00006 -0.00007 -0.00007 -0.00004 -0.00006 -0.00006 -0.00007 -0.00008 -0.00009 -0.00003 -0.00010 -0.00008 -0.00005 -0.00012 -0.00010 -0.00001 -0.00008 -0.00006 -0.00002 -0.00007 -0.00006 -0.00005 -0.00010 -0.00008 -0.00004 -0.00009 -0.00007 -0.00065 -0.00058 -0.00060 -0.00061 -0.00054 -0.00056 -0.00061 -0.00055 -0.00057 0.00033 0.00024 0.00014 0.00031 0.00023 0.00013 0.00033 0.00025 0.00015 0.00002 0.00003 0.00003 0.00008 0.00009 0.00010 0.00006 0.00007 0.00008 0.00004 0.00006 0.00004 0.00010 0.00013 0.00011 0.00009 0.00011 0.00009 0.00038 0.00003 0.00000 0.00000 0.00037 -0.00001 0.00007 -0.00006 -0.00004 0.00008 0.00001 0.00000 -0.00007 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00011 -0.00006 -0.00007 0.00004 0.00001 0.00007 -0.00013 0.00020 0.00011 -0.00026 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00003 0.00004 -0.00005 -0.00001 -0.00005 0.00004 0.00005 -0.00002 -0.00003 0.00001 0.00002 -0.00007 0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00007 0.00005 0.00008 -0.00009 0.00000 -0.00002 -0.00006 0.00005 0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00003 -0.00003 0.00004 0.00001 0.00004 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00005 0.00011 -0.00009 0.00004 -0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00004 0.00000 -0.00008 0.00009 -0.00006 0.00000 0.00005 -0.00010 -0.00013 -0.00012 0.00065 0.00064 0.00060 0.00070 0.00068 0.00064 0.00074 0.00073 0.00069 0.00072 0.00082 0.00091 -0.00017 -0.00006 -0.00012 -0.00027 -0.00016 -0.00022 -0.00022 -0.00010 -0.00017 -0.00021 -0.00013 -0.00014 0.00009 0.00010 0.00006 0.00025 0.00018 0.00019 -0.00019 -0.00027 -0.00026 -0.00044 -0.00046 -0.00045 -0.00005 0.00007 0.00007 0.00007 0.00010 0.00003 0.00014 0.00016 0.00010 0.00009 0.00012 0.00005 -0.00006 -0.00008 -0.00008 -0.00003 -0.00005 -0.00005 -0.00004 -0.00006 -0.00006 -0.00008 -0.00010 -0.00010 -0.00008 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00007 -0.00014 -0.00012 -0.00011 -0.00018 -0.00017 -0.00007 -0.00015 -0.00013 0.00006 0.00004 0.00003 0.00005 0.00003 0.00002 0.00007 0.00005 0.00004 -0.00060 -0.00056 -0.00057 -0.00058 -0.00054 -0.00055 -0.00058 -0.00054 -0.00054 0.00033 0.00030 0.00023 0.00028 0.00025 0.00018 0.00034 0.00031 0.00024 0.00004 0.00005 0.00006 0.00011 0.00011 0.00012 0.00009 0.00009 0.00010 0.00006 0.00008 0.00006 0.00013 0.00015 0.00013 0.00011 0.00013 0.00011 3.58111 3.06604 3.05167 3.58508 3.58230 3.06662 3.05138 3.58392 2.81612 2.79097 2.82384 2.79269 2.79221 2.79148 2.90589 2.90529 2.92676 2.09239 2.08775 2.92498 2.08788 2.09247 2.91935 2.91637 2.08451 2.91519 2.08458 2.92360 2.09206 2.09071 2.92369 2.09048 2.09278 2.09755 2.09110 2.08880 2.09288 2.08776 2.09443 2.07634 2.07315 2.07443 2.07625 2.07320 2.07449 1.87844 1.92849 1.65332 2.10497 1.93025 1.91457 1.87522 1.93154 1.65319 2.10281 1.93386 1.91392 1.90100 1.89794 1.97861 1.97965 1.83850 1.94653 1.88611 1.88717 1.94243 1.95982 1.94137 1.87678 1.90800 1.92085 1.93480 1.88010 1.94507 1.90715 1.87659 1.93717 1.92355 1.87187 1.81076 1.91832 1.87652 1.98452 1.95636 1.91200 1.81060 1.92023 1.87478 1.98647 1.95518 1.91114 1.94064 1.90049 1.90924 1.91087 1.92941 1.87168 1.94255 1.90989 1.90096 1.92978 1.90760 1.87147 1.93544 1.90945 1.92086 1.91010 1.92073 1.86592 1.84472 1.91619 1.92643 1.94696 1.90599 1.92228 1.85418 1.90622 1.92579 1.95168 1.90134 1.92360 1.85180 1.84995 1.84618 1.97210 1.96592 1.96526 1.85188 1.85086 1.84405 1.97281 1.96647 1.96496 -0.52342 1.80758 -2.50206 -3.08787 1.09436 -0.99592 1.26089 -0.84007 -2.93035 -1.10255 3.07968 0.98939 -0.52290 1.80500 -2.50464 -3.07411 1.10679 -0.98254 1.27739 -0.82489 -2.91422 -1.08568 3.09522 1.00588 -0.17696 1.86622 -2.25475 0.44488 -1.68313 2.52001 -0.18054 -2.26363 1.85929 0.44669 -1.68452 2.51961 2.61548 -1.56562 0.55668 2.46765 -1.70776 0.40929 3.06725 0.96291 -1.07356 -1.20248 2.97636 0.93989 0.94727 -1.15707 3.08965 -3.09711 1.03883 -0.98736 1.17549 -0.97176 -2.99794 -0.94291 -3.09016 1.16684 -0.96206 1.14482 -3.09799 1.11611 -3.06019 -1.01981 -3.08893 -0.98205 1.05833 0.95218 3.09029 -1.15214 3.08218 -1.06290 0.97786 -1.12987 1.00823 3.04899 -0.53876 1.54778 -2.55548 1.54453 -2.65212 -0.47220 -2.55816 -0.47163 1.70829 -2.95631 1.24502 -0.88388 1.30592 -0.77593 -2.90483 -0.89813 -2.97998 1.17430 -2.98759 1.21738 -0.91310 1.27237 -0.80585 -2.93632 -0.93091 -3.00912 1.14359 0.97751 -1.13097 3.10694 -1.12324 3.05147 1.00619 3.10173 0.99325 -1.05203 -0.97215 1.13595 -3.10165 -3.09875 -0.99065 1.05493 1.12826 -3.04683 -1.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.003664 0.000774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.557505e-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 1 1 1 1 2 2 2 2 3 3 4 4 5 6 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 5 7 8 21 6 9 10 22 11 14 11 15 19 20 12 13 16 23 24 17 25 26 15 19 27 20 28 18 29 30 18 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.8948 1.6225 1.6149 1.8971 1.8955 1.6228 1.6147 1.8966 1.4902 1.4769 1.4943 1.4778 1.4776 1.4772 1.5377 1.5374 1.5488 1.1073 1.1048 1.5478 1.1049 1.1073 1.5449 1.5433 1.1031 1.5427 1.1031 1.5471 1.1071 1.1064 1.5471 1.1062 1.1075 1.11 1.1066 1.1054 1.1075 1.1048 1.1084 1.0987 1.0971 1.0977 1.0987 1.0971 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 5 5 5 7 7 8 6 6 6 9 9 10 11 11 1 2 3 3 3 4 4 12 11 11 11 16 16 23 11 11 11 17 17 25 3 3 3 15 15 19 4 4 4 14 14 20 12 12 12 18 18 29 13 13 13 18 18 31 16 16 16 17 17 33 5 5 5 14 14 35 6 6 6 15 15 37 1 1 1 39 39 40 2 2 2 42 42 43 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 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 7 8 21 8 21 21 9 10 22 10 22 22 14 15 19 20 4 12 13 12 13 13 16 23 24 23 24 24 17 25 26 25 26 26 15 19 27 19 27 27 14 20 28 20 28 28 18 29 30 29 30 30 18 31 32 31 32 32 17 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 107.6282 110.488 94.7316 120.6098 110.5924 109.6963 107.4382 110.6761 94.7093 120.4761 110.8167 109.6579 108.9198 108.7426 113.3659 113.4266 105.3373 111.5257 108.068 108.1245 111.2963 112.2897 111.2355 107.5293 109.3174 110.0579 110.8579 107.7208 111.4434 109.2754 107.5202 110.9892 110.2129 107.2488 103.7499 109.9114 107.516 113.7045 112.0925 109.5477 103.7377 110.0249 107.4142 113.8118 112.029 109.4999 111.1915 108.8931 109.3885 109.4834 110.5474 107.2393 111.3019 109.4299 108.9151 110.5698 109.295 107.2265 110.8904 109.4024 110.0585 109.4423 110.0499 106.9094 105.6946 109.7913 110.3746 111.5531 109.2057 110.1379 106.236 109.2204 110.3424 111.8162 108.9439 110.2119 106.1014 105.9938 105.7792 112.9919 112.6407 112.5988 106.1052 106.0514 105.6507 113.0374 112.6702 112.5806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 7 8 21 5 5 5 7 7 7 8 8 8 9 10 22 6 6 6 9 9 9 10 10 10 14 14 14 11 11 11 15 15 15 11 11 11 1 1 1 2 2 2 3 3 3 4 4 4 13 13 13 3 3 3 4 4 4 12 12 12 11 11 11 23 23 23 24 24 24 11 11 11 25 25 25 26 26 26 3 3 3 19 19 19 27 27 27 3 3 3 15 15 15 27 27 27 4 4 4 14 14 14 28 28 28 12 12 12 29 29 29 30 30 30 13 13 13 31 31 31 32 32 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 11 11 11 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 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 5 5 5 21 21 21 21 21 21 21 21 21 6 6 6 22 22 22 22 22 22 22 22 22 11 11 11 14 14 14 11 11 11 15 15 15 19 19 19 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 39 40 41 39 40 41 39 40 41 20 20 20 42 43 44 42 43 44 42 43 44 4 12 13 15 19 27 3 12 13 14 20 28 14 35 36 15 37 38 16 23 24 16 23 24 16 23 24 17 25 26 17 25 26 17 25 26 18 29 30 18 29 30 18 29 30 18 31 32 18 31 32 18 31 32 4 20 28 4 20 28 4 20 28 5 35 36 5 35 36 5 35 36 6 37 38 6 37 38 6 37 38 17 33 34 17 33 34 17 33 34 16 33 34 16 33 34 16 33 -29.9838 103.5739 -143.3503 -176.9591 62.6659 -57.0962 72.2037 -48.1713 -167.9334 -63.2143 176.4107 56.6486 -30.0014 103.3722 -143.5569 -176.1235 63.418 -56.2882 73.2049 -47.2537 -166.9598 -62.1926 177.3488 57.6427 -10.1268 106.934 -129.1794 25.4842 -96.4422 144.3822 -10.3588 -129.7064 106.5185 25.6043 -96.5005 144.3778 149.8815 -89.6771 31.9211 141.3889 -97.8511 23.4464 175.7365 55.1651 -61.5123 -68.9049 170.5237 53.8463 54.2695 -66.3019 177.0207 -177.4475 59.5251 -56.5667 67.3525 -55.6749 -171.7667 -54.0224 -177.0498 66.8584 -55.117 65.5989 -177.4958 63.9531 -175.331 -58.4258 -176.9772 -56.2613 60.644 54.5598 177.0685 -66.0057 176.6022 -60.8891 56.0367 -64.7327 57.776 174.7018 -30.8719 88.679 -146.4203 88.4922 -151.9568 -27.0561 -146.5763 -27.0254 97.8754 -169.3497 71.3667 -50.6098 74.8569 -44.4267 -166.4032 -51.426 -170.7096 67.3139 -171.1951 69.7334 -52.3296 72.885 -46.1864 -168.2494 -53.3567 -172.4281 65.5089 56.0049 -64.8025 178.0114 -64.3628 174.8298 57.6436 177.711 56.9036 -60.2826 -55.7035 65.0803 -177.715 -177.5529 -56.7691 60.4356 64.6382 -174.578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.25359999999984 AuxInfo=1/0/N:21,22,18,16,17,12,13,19,20,14,15,11,7,8,9,10,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:13.1,14.1,15.1,16.1/rA:44SSOOOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3s4;s11;s11;s3;s4s14;s12;s13;s16s17;s5s14;s6s15;s1;s2;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.980074 0.000000 4.985868 5.817813 0.000000 5.801675 4.983325 2.311850 0.000000 1.694238 5.648308 3.505727 4.389228 0.000000 5.640350 1.694212 4.399982 3.503285 4.249000 0.000000 1.437709 8.134503 5.074210 6.228737 2.513826 6.714325 0.000000 1.436693 6.951505 5.626932 5.892000 2.515036 5.597871 2.487624 0.000000 8.128337 1.437848 6.227846 5.062845 6.713484 2.513358 9.204899 8.061338 0.000000 6.954801 1.436624 5.926604 5.639834 5.610039 2.515196 8.070340 7.173358 2.487635 0.000000 5.989896 5.967088 1.457239 1.450280 4.568708 4.551965 6.119647 6.364229 6.074888 6.359998 0.000000 6.238262 7.308582 2.427401 2.415273 5.115614 5.790346 6.104160 6.527190 7.421389 7.780540 1.527891 0.000000 7.293757 6.175308 2.393487 2.456013 5.763562 5.066998 7.430703 7.758607 6.027201 6.469342 1.528063 2.593624 0.000000 3.957533 4.843681 1.440888 2.359030 2.343765 3.330869 4.402004 4.496657 5.503888 4.977204 2.387274 3.370472 3.451428 0.000000 4.830673 3.957545 2.359138 1.441238 3.321211 2.343752 5.504121 4.954359 4.394948 4.504465 2.380837 3.485119 3.350043 1.544734 0.000000 7.649534 8.006110 3.784137 3.094512 6.543823 6.591614 7.544704 7.789398 7.863035 8.634938 2.527168 1.532252 2.983568 4.706736 4.451770 0.000000 8.508235 7.010406 3.761998 3.121021 7.046619 5.978429 8.624879 8.818018 6.595179 7.503526 2.525172 2.982567 1.532016 4.761084 4.345377 2.525916 0.000000 8.687173 8.224042 4.191425 3.705577 7.410772 7.009259 8.599826 8.961391 7.902680 8.760438 2.928332 2.535083 2.533848 5.313299 5.063694 1.534370 1.534427 0.000000 2.678252 5.857665 2.404196 3.284263 1.437981 4.270416 2.986988 3.235281 6.672568 6.018715 3.312101 3.694528 4.645110 1.537194 2.587194 5.130964 5.832963 6.054294 0.000000 5.845927 2.678116 3.289934 2.409500 4.262795 1.438131 6.671301 6.000473 2.980190 3.242072 3.289004 4.655077 3.642500 2.588325 1.537096 5.418126 4.596748 5.683177 3.878453 0.000000 1.732500 7.023882 5.962578 6.929917 2.574425 6.005516 2.634817 2.626587 8.330454 6.708165 7.124844 7.613182 8.254703 4.848350 5.752686 9.062830 9.592116 9.956068 3.935742 6.420003 0.000000 7.035636 1.732486 6.946729 5.950037 6.026436 2.575066 8.346435 6.717072 2.635031 2.626351 7.104172 8.283353 7.557403 5.771770 4.847346 8.988652 8.337121 9.419918 6.440193 3.934592 6.993981 0.000000 6.335278 8.029916 2.550292 3.343146 5.294897 6.528165 5.974624 6.816276 8.218103 8.343505 2.153592 1.108905 2.953708 3.717185 4.219346 2.187139 3.477330 2.872087 3.908026 5.368219 7.672428 9.064851 0.000000 5.548243 7.324070 2.758646 2.546561 4.625810 5.702864 5.421940 5.687057 7.566833 7.864482 2.167722 1.107040 3.522868 3.292335 3.391845 2.178546 3.953246 3.493317 3.199229 4.779878 7.051375 8.090647 1.771863 0.000000 7.384424 5.317957 2.706702 2.616690 5.754642 4.416629 7.696232 7.849743 5.112652 5.550210 2.169622 3.524340 1.106220 3.429019 3.161852 3.958455 2.180278 3.493876 4.839206 2.984350 8.162814 6.812311 3.948625 4.314883 0.000000 7.489886 6.892563 2.517560 3.377653 5.994454 5.823228 7.466060 8.130810 6.833115 6.989866 2.154939 2.952758 1.109335 3.802734 4.098708 3.473740 2.187110 2.866833 4.912695 4.414561 8.382922 8.331949 2.888410 3.949596 1.767839 0.000000 4.051912 4.547074 2.041437 3.247370 2.373881 3.283083 4.580984 4.792299 5.347131 4.369140 3.196763 4.323682 3.917448 1.113366 2.244433 5.651610 5.353275 6.072876 2.188528 2.685284 4.544753 5.576299 4.535231 4.355263 3.659089 4.107909 0.000000 4.523874 4.044948 3.245698 2.038508 3.266248 2.367478 5.340288 4.336156 4.574583 4.787823 3.199921 3.979856 4.320475 2.244453 1.113772 4.868161 5.138589 5.705876 2.683412 2.187474 5.541686 4.534695 4.794228 3.593710 4.202412 5.114895 2.973211 0.000000 7.743793 7.609398 4.206016 2.862858 6.649201 6.223258 7.806077 7.695722 7.385677 8.400987 2.847915 2.167799 3.387606 4.852166 4.257088 1.109459 2.795565 2.175553 5.289587 5.167026 9.171631 8.470534 3.091653 2.458716 4.166503 4.134145 5.845133 4.494962 0.000000 8.062371 9.034161 4.576304 4.075826 7.131060 7.569359 7.802246 8.172805 8.925092 9.668938 3.480822 2.171333 3.993990 5.509111 5.373260 1.105881 3.488668 2.179729 5.695286 6.448002 9.567981 9.943773 2.481122 2.538979 5.015681 4.318482 6.485009 5.686335 1.772371 0.000000 9.425578 7.480748 4.547093 4.110719 7.912315 6.638789 9.533252 9.804618 6.942393 7.884705 3.479812 3.994954 2.171232 5.590381 5.222422 3.488709 1.105925 2.179843 6.757629 5.240918 10.417696 8.916649 4.325822 5.012768 2.536830 2.483569 6.037066 6.081277 3.799005 4.334241 0.000000 8.615248 6.514758 4.182313 2.888763 7.156293 5.544565 8.882403 8.762949 5.967430 7.190258 2.842822 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7.618017 3.156564 3.152576 4.681285 2.203840 2.754591 4.343076 5.553814 5.558714 1.105357 4.262354 4.774627 6.623010 3.718459 2.320790 5.063803 5.115786 3.101921 2.656348 4.270358 4.793758 6.593883 5.542302 5.974177 6.418860 0.000000 2.806164 6.848590 2.643809 4.002235 2.132928 4.980390 2.435988 3.952512 7.479158 7.715483 3.683214 3.863055 5.009452 2.175502 3.516350 5.341370 6.220470 6.330293 1.107500 4.737418 4.129769 7.020715 3.967845 3.288572 5.293028 5.118979 2.553251 3.749204 5.566072 5.783433 7.129097 6.449085 6.480840 7.334784 1.814193 0.000000 6.548856 3.367537 2.964150 2.835722 4.741725 2.115940 6.935244 7.597033 3.725427 3.898138 3.152233 4.678232 3.129561 2.771815 2.206146 5.437787 4.188174 5.438596 4.279001 1.104789 6.790438 4.804305 5.201200 5.065009 2.279002 3.810747 2.684823 3.104317 5.336577 6.500555 4.653667 4.005774 5.936925 6.244217 4.737024 4.911186 0.000000 6.863623 2.762683 4.017892 2.654955 4.975159 2.132815 7.584285 7.582108 2.395714 3.862935 3.704696 5.028279 3.886094 3.518427 2.172183 5.435669 4.410011 5.583464 4.731578 1.108355 7.153333 4.147175 5.843773 5.269382 3.246285 4.858251 3.752038 2.536234 4.971896 6.493261 4.987569 3.779015 6.360060 6.166549 4.886091 5.636335 1.815246 0.000000 2.441840 7.784441 7.066161 7.863082 3.771292 6.566486 3.182438 3.085546 8.888845 8.487103 8.160319 8.592569 9.413968 5.876482 6.698815 9.931389 10.651323 10.993716 4.974791 7.395306 1.098745 6.780001 8.859507 7.865791 9.320969 9.677058 5.500298 6.307946 9.843461 10.385291 11.540715 10.601193 11.296751 11.929253 5.629129 4.909764 7.873912 8.249325 0.000000 2.439183 6.432007 5.672872 6.672484 2.898050 5.091199 2.992625 3.761923 7.645779 6.995106 6.880100 7.544588 7.983933 4.502819 5.416394 8.935253 9.310998 9.818912 3.973730 5.929759 1.097065 5.741852 7.785736 6.998980 7.779211 8.218883 3.910890 5.245551 8.908607 9.522946 10.118867 9.305098 10.095612 10.797280 4.874517 3.938295 6.271337 6.876337 1.830970 0.000000 2.436555 6.136568 6.324293 6.690682 2.836598 5.063360 3.770018 3.027980 7.167516 6.989810 7.254980 7.864237 8.473799 4.943735 5.420682 9.082820 9.618221 10.096520 4.277189 5.992166 1.097741 5.045114 8.323656 7.192587 8.280765 8.914046 4.607214 4.891506 8.842301 9.658209 10.507025 9.416951 10.545076 10.970804 4.894399 4.612089 6.621362 6.737270 1.827808 1.825965 0.000000 7.617869 2.441334 7.809425 7.019242 6.371777 3.770553 8.862721 8.113803 3.194888 3.075917 8.125595 9.355871 8.604741 6.606344 5.806443 10.011481 9.321462 10.428782 7.243253 4.978101 6.765686 1.098691 10.138440 9.203029 7.865410 9.420669 6.226143 5.384941 9.431405 10.962566 9.866085 8.671514 11.188547 11.013421 7.689689 8.117997 5.677118 4.918847 7.602012 6.656681 5.884666 0.000000 6.128877 2.439502 6.553491 5.623966 4.809028 2.906236 7.447296 6.506359 2.991824 3.761813 6.813640 7.894398 7.532229 5.254472 4.412083 8.568385 8.243286 9.174577 5.694825 3.982713 5.594661 1.097093 8.724826 7.618850 6.970525 8.382605 5.077086 3.783531 7.960137 9.450884 8.942099 7.600533 9.954781 9.778993 6.022978 6.645410 4.902324 3.999604 6.505669 5.639959 4.695034 1.831429 0.000000 6.102365 2.434219 6.617784 6.305060 4.951880 2.825607 7.238397 6.823760 3.769906 3.032195 7.212738 8.433196 7.826242 5.340317 4.908365 9.326006 8.787777 9.828949 5.898044 4.266604 5.135871 1.097792 9.096856 8.226254 7.139091 8.511751 4.792371 4.582003 8.897930 10.247478 9.397355 8.315640 10.467530 10.559781 6.521936 6.649162 4.887245 4.615701 6.005146 4.901648 4.375255 1.828120 1.825838 0.000000 0.1827692 0.1677119 0.0950848 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= 266 267 267 268 268 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 83962 LenC2= 13951 LenP2D= 41755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.77D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 263 264 264 264 265 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1865.40790425863 -1865.46049158833 -0.052587329706 -1866.08858083905 -0.628089250716 -1864.39713441049 1.691446428556 -1866.23263629697 -1.835501886481 -1866.41233881394 -0.179702516969 -1866.41549349096 -0.003154677015 -1866.41578314085 -0.000289649888 -1866.41598348537 -0.000200344524 -1866.41599366898 -0.000010183614 -1866.41547155131 0.000522117675 -1866.41547289546 -0.000001344155 -1866.41547275625 0.000000139213 -1866.41547307855 -0.000000322304 -1866.41547308793 -0.000000009374 -1866.41547309100 -0.000000003068 -1866.41547309109 -0.000000000092 -1866.41547309119 -0.000000000103 -1866.41547309126 -0.000000000069 -1866.41547309 19 1.862962103306e+03 -9.154273394723e+03 3.046813765702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69686045e-01 1.08150467e+00 8.73702677e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 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 0.037524107 0.052757050 -0.097802708 -0.054838389 0.020724283 0.101264422 -0.006880431 -0.009294232 -0.017497209 0.013406851 -0.010876294 0.019011564 0.036793911 0.012505112 -0.038122732 -0.037676576 -0.009499943 0.038244713 -0.132568241 -0.148079735 -0.010110498 0.058918440 0.066112589 0.178274471 0.185023176 -0.072919993 -0.001143908 -0.086447203 0.049412297 -0.172265677 -0.006364534 -0.005783678 -0.005961983 -0.004301421 -0.006366132 0.000468490 0.002126643 -0.005511754 -0.005030071 -0.009447458 0.004891644 0.001527714 0.005389321 0.009570323 -0.000974200 0.000358086 -0.004350078 0.009067700 0.009617298 -0.001911229 -0.002995557 0.004357119 -0.005680136 0.002112862 -0.001307643 -0.010957091 0.000284608 0.006127061 -0.008727330 -0.001674135 -0.018887642 0.064929721 -0.054109259 -0.011050346 0.060875793 0.060626032 0.003106448 -0.000325611 -0.001691321 0.000865123 0.002583373 -0.001848288 -0.001721810 0.002000213 0.001575786 -0.000508016 -0.000916884 0.003251047 -0.000370482 0.003406684 0.009928074 -0.001073331 0.003473769 -0.009865633 0.000340091 -0.000006012 -0.001403249 -0.000692234 -0.000426239 0.000518276 0.000343762 -0.000050549 -0.000812325 -0.001221122 -0.000512535 0.000783255 -0.002003156 -0.000024497 -0.001513315 0.000720893 -0.000149819 0.000499526 0.002811529 -0.003449092 0.001817677 0.005114348 0.000179511 0.000460573 -0.000883288 -0.004244976 -0.002158457 -0.004473345 -0.002045676 -0.000617032 0.002112988 -0.005836459 0.008268110 0.000386998 -0.008649178 0.005420264 0.002754274 -0.007127366 0.005787761 0.000548800 -0.005344519 -0.008848132 0.003409436 -0.007357926 -0.006237833 0.000559964 -0.006997402 -0.006509406 0.185023176 0.039867878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1866.59279824618 -1866.59282673467 -0.000028488493 -1866.59282367793 0.000003056740 -1866.59282711252 -0.000003434589 -1866.59282716963 -0.000000057104 -1866.59282720816 -0.000000038530 -1866.59282721702 -0.000000008866 -1866.59282721723 -0.000000000207 -1866.59282721735 -0.000000000126 -1866.59282721738 -0.000000000027 -1866.59282722 10 1.859591095662e+03 -8.998669280301e+03 2.971821264693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V V V V V V V V V V V V V V V V V V V V V V -88.323628 -88.323446 -18.814306 -18.814277 -18.797797 -18.797192 -18.795463 -18.795153 -18.784849 -18.784846 -10.009863 -9.975745 -9.975656 -9.975450 -9.975381 -9.963275 -9.963202 -9.900450 -9.900409 -9.895131 -9.894926 -9.893723 -7.914741 -7.914529 -5.934570 -5.934358 -5.933121 -5.932911 -5.931811 -5.931605 -1.009612 -1.009172 -0.996515 -0.931438 -0.931179 -0.910812 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2.543841 2.369721 2.560226 1.610425 2.627013 2.255045 2.602081 2.592360 2.665267 2.716937 2.624802 2.613851 2.789174 2.796336 2.849315 2.880266 2.956005 2.855339 2.838544 2.951316 2.930400 3.001833 3.001350 2.957109 2.992841 3.013481 2.909250 2.941858 2.733159 2.712551 2.818832 2.927808 2.992373 2.790747 2.906785 2.911315 2.992136 2.845932 2.846331 2.711490 2.646419 2.956394 3.256944 2.915892 2.741115 2.811714 2.806429 3.033952 2.878452 2.987812 3.558815 4.211435 4.171862 3.443807 3.143142 4.545788 3.895672 3.868634 3.094667 5.021377 4.958591 5.340471 5.392899 13.843886 13.844983 13.877191 13.876783 13.811988 13.814645 29.667475 29.674935 57.415454 57.416661 57.395258 57.395455 57.406900 57.398772 57.400365 57.406332 57.381281 57.386397 57.370984 57.391839 105.858040 105.858025 105.857065 105.856592 105.846909 105.846268 105.840355 105.842826 495.191106 495.204605 1.859591095662D+03 PT28096S 2018-01-25T21:24:04.000+01:00 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 S S 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 1.266599 1.265890 -0.284052 -0.277899 -0.499048 -0.499466 -0.552786 -0.542621 -0.553365 -0.541454 0.356439 -0.458172 -0.467250 -0.103906 -0.095039 -0.393407 -0.390086 -0.392599 -0.286800 -0.287764 -0.840808 -0.840647 0.219800 0.211973 0.213204 0.226279 0.254620 0.255889 0.216257 0.203775 0.203487 0.213680 0.196032 0.206215 0.230565 0.265417 0.232665 0.263238 0.291854 0.293916 0.316539 0.292281 0.294043 0.316512 0.00000 -18.79719 -18.79546 -18.79515 -18.78485 -18.78485 -10.00986 -9.97575 -9.97566 -9.97545 -9.97538 -9.96328 -9.96320 -9.90045 -9.90041 -9.89513 -9.89493 -9.89372 -7.91474 -7.91453 -5.93457 -5.93436 -5.93312 -5.93291 -5.93181 -5.93161 -1.00961 -1.00917 -0.99652 -0.93144 -0.93118 -0.91081 -0.91021 -0.90986 -0.76861 -0.74528 -0.74473 -0.71921 -0.68040 -0.66871 -0.65792 -0.61472 -0.60456 -0.57693 -0.56019 -0.55543 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6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 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 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 0.74109 1.22730 0.97809 1.00535 1.17318 0.51647 1.79577 1.79746 1.79641 0.21012 0.20923 0.20827 0.67001 0.70381 0.70133 0.47646 0.43943 0.29210 0.74109 1.22730 0.97809 1.00535 1.17332 0.51665 1.79589 1.79725 1.79652 0.20952 0.20983 0.20828 0.67964 0.69279 0.70287 0.41543 0.49668 0.29756 1.13243 0.85925 0.94550 0.94574 1.19369 1.00011 1.20323 0.38550 0.22164 0.39323 1.13243 0.85927 0.94515 0.94296 1.26004 0.93342 1.20326 0.44464 0.18095 0.38780 1.13269 0.85908 0.96304 0.96195 0.95399 1.04512 1.30874 0.37357 0.32140 0.49857 1.13269 0.85908 0.96330 0.96085 1.01345 0.96010 1.33418 0.41370 0.26647 0.51182 1.13289 0.85887 0.98319 1.02116 1.05245 1.07657 1.12260 0.41288 0.41639 0.44198 1.13290 0.85885 0.98508 1.01711 1.18061 1.23438 0.83578 0.47047 0.49935 0.28336 1.13289 0.85887 0.98322 1.02091 1.00844 1.14898 1.09420 0.37538 0.46501 0.43081 1.13290 0.85885 0.98518 1.01719 1.21111 1.16492 0.87454 0.47643 0.47064 0.30479 1.17471 0.81370 0.76759 0.47308 0.78584 0.80804 0.81199 0.02371 -0.03160 0.03746 1.17428 0.81412 0.72612 0.63400 0.89055 0.88435 0.89657 0.14605 0.11164 0.16231 1.17428 0.81412 0.72553 0.63593 0.87766 0.91169 0.88263 0.11803 0.15965 0.14914 1.17447 0.81391 0.74927 0.55912 0.89129 0.75764 0.89633 0.02729 0.07293 0.15112 1.17448 0.81392 0.75091 0.54850 0.86442 0.75927 0.92018 0.03835 0.04491 0.16778 1.17429 0.81427 0.72265 0.62946 0.87195 0.89933 0.88713 0.09722 0.14679 0.14471 1.17429 0.81427 0.72282 0.62768 0.88105 0.87962 0.89785 0.14451 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1.058107 1.055928 -0.280305 -0.289907 -0.418137 -0.415637 -0.518954 -0.497903 -0.518704 -0.496551 0.335476 -0.439985 -0.448659 -0.093378 -0.082721 -0.387804 -0.387266 -0.392504 -0.321633 -0.327052 -0.728708 -0.727889 0.213544 0.206393 0.206235 0.220419 0.254182 0.253419 0.221941 0.202101 0.201524 0.219367 0.191679 0.207525 0.225723 0.276093 0.227131 0.275724 0.286370 0.287181 0.286361 0.286092 0.287249 0.287935 0.00000 -3.25820932e-01 1.06947259e+00 -1.04794477e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8282 2.7183 -0.0266 2.8418 -175.5715 -111.7418 -165.9910 -20.0696 15.1853 5.7167 -24.4701 39.3596 -14.8896 -20.0696 15.1853 5.7167 -7.0219 71.6705 -5.6933 -37.5607 1.8130 -26.3167 16.7059 -56.8861 35.3787 50.5481 -6894.3316 -6108.6984 -1385.4873 -167.8210 1032.2394 234.8674 309.4857 995.5916 219.0760 -1994.1204 -1469.6291 -1493.1806 102.0150 364.4595 61.9134 0 -1866.5928272 6.027E-9 1.214E-5 -18.1929083,29.2629264,-11.0700182,-14.9212376,11.2898949,4.2502564 C01 [X(C12H22O8S2)] -0.3258209 1.0694726 -0.0104794 @ -0.000009126 0.000017353 0.000004659 -0.000011506 0.000011148 0.000027772 0.000000409 -0.000007108 -0.000005704 0.000007848 0.000015652 -0.000008083 0.000033556 -0.000026432 0.000008510 -0.000031738 -0.000017002 -0.000017535 -0.000000518 -0.000013787 0.000016834 -0.000010750 -0.000006849 0.000027120 0.000010027 0.000023020 0.000002700 -0.000010355 0.000005803 -0.000053192 0.000003095 -0.000011284 0.000014691 0.000007967 0.000009801 -0.000011965 0.000007381 -0.000002964 -0.000013644 -0.000009045 0.000003306 0.000017581 -0.000003523 -0.000008298 -0.000005518 0.000008017 -0.000003213 -0.000003711 0.000002027 0.000010979 -0.000003636 -0.000000764 0.000003866 -0.000004055 0.000004045 0.000007416 0.000000438 0.000027337 -0.000019919 0.000007339 0.000006426 -0.000012653 0.000010481 -0.000024815 -0.000012312 -0.000011385 0.000006246 -0.000003136 0.000007351 0.000005898 -0.000002036 0.000005523 -0.000010115 0.000002000 -0.000002322 -0.000000896 -0.000000345 0.000001344 -0.000008440 0.000004694 0.000002845 -0.000001965 0.000006003 -0.000001548 0.000006963 0.000004327 -0.000005966 0.000014478 -0.000001610 0.000000485 -0.000000248 0.000001273 -0.000012759 0.000005713 0.000001138 -0.000014159 0.000007035 0.000002137 -0.000007711 0.000006039 0.000004802 -0.000008426 0.000005382 0.000002740 0.000004985 -0.000002763 -0.000003910 0.000011794 -0.000003377 0.000011794 -0.000009134 -0.000031877 0.000007140 -0.000016567 -0.000002229 -0.000002591 0.000026741 -0.000017823 -0.000006816 0.000013249 -0.000000166 -0.000006076 0.000008746 -0.000000225 0.000008363 0.000004429 0.000009132 -0.000001512 -0.000009736 0.000007245 0.000005098 0.000001140 336.25359999999984 AuxInfo=1/0/N:21,22,18,16,17,12,13,19,20,14,15,11,7,8,9,10,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:13.1,14.1,15.1,16.1/rA:44SSOOOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3s4;s11;s11;s3;s4s14;s12;s13;s16s17;s5s14;s6s15;s1;s2;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000247703 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H22O8S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.25359999999984 0 1 AuxInfo=1/0/N:21,22,18,16,17,12,13,19,20,14,15,11,7,8,9,10,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:13.1,14.1,15.1,16.1/rA:44SSOOOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3s4;s11;s11;s3;s4s14;s12;s13;s16s17;s5s14;s6s15;s1;s2;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29090.inp" -scrdir="/scratch/" chk=000247703-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 000247703 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 32 32 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 31.9720718 31.9720718 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 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 (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| 0.000334 0.000092 0.105702 0.025929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.659030e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2300.6640640324 280 640 280 95 95 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 44 44 44 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 0 336.25359999999984 AuxInfo=1/0/N:21,22,18,16,17,12,13,19,20,14,15,11,7,8,9,10,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:13.1,14.1,15.1,16.1/rA:44SSOOOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3s4;s11;s11;s3;s4s14;s12;s13;s16s17;s5s14;s6s15;s1;s2;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.210711 0.000000 5.177273 5.886170 0.000000 5.867380 5.138298 2.373145 0.000000 1.894843 5.577572 3.717134 4.113469 0.000000 5.655987 1.895477 4.097921 3.727148 3.923800 0.000000 1.622467 8.171636 5.025904 6.271180 2.843391 6.452558 0.000000 1.614870 7.980803 6.260897 6.489360 2.887950 6.587667 2.812192 0.000000 8.017029 1.622792 6.262816 4.926694 6.272296 2.840753 9.029664 8.586828 0.000000 8.177432 1.614689 6.600624 6.252811 6.638180 2.891601 8.979897 9.129443 2.810445 0.000000 6.103107 6.104347 1.490249 1.494306 4.531980 4.527337 6.113067 6.919082 6.086779 6.971437 0.000000 6.315409 7.477017 2.503425 2.455041 5.030603 5.879849 6.171124 6.914814 7.363738 8.446045 1.537736 0.000000 7.493668 6.346413 2.450634 2.503063 5.875661 5.010131 7.434390 8.401364 6.228365 6.965911 1.537404 2.553744 0.000000 4.087601 4.951201 1.476877 2.377999 2.408071 3.079363 4.319017 5.167934 5.479450 5.832507 2.414390 3.402964 3.556789 0.000000 4.965743 4.041205 2.377459 1.477827 3.089908 2.415822 5.550533 5.743001 4.205496 5.176384 2.415796 3.563404 3.396859 1.544853 0.000000 7.618121 8.101153 3.872479 3.032646 6.279493 6.730862 7.596579 8.026544 7.682479 9.130618 2.547272 1.548778 2.983510 4.697931 4.439240 0.000000 8.620724 7.079633 3.839604 3.077416 6.976889 5.993163 8.653213 9.338378 6.611924 7.790201 2.549373 2.984780 1.547833 4.813197 4.312294 2.548378 0.000000 8.779350 8.307591 4.334082 3.654003 7.319555 7.083198 8.696659 9.344523 7.821210 9.146230 2.978687 2.554328 2.555263 5.383346 5.057327 1.547108 1.547146 0.000000 2.827476 5.989850 2.472930 3.206602 1.477613 4.167650 3.071075 3.790788 6.512578 7.004483 3.275738 3.643008 4.685003 1.543288 2.585587 4.996175 5.800907 6.021746 0.000000 6.040424 2.828671 3.209414 2.474888 4.169285 1.477202 6.657686 6.927327 3.068386 3.792980 3.278542 4.689938 3.636442 2.586636 1.542653 5.402111 4.525648 5.644867 3.909295 0.000000 1.897139 6.765653 6.104316 6.830830 2.789735 5.485978 2.897713 2.876115 7.849747 7.516447 7.175245 7.702787 8.405169 4.853229 5.626086 9.027197 9.635281 10.042589 4.060215 6.296973 0.000000 6.619775 1.896556 6.761856 6.065557 5.303552 2.789271 7.827099 7.191555 2.901360 2.874807 7.133764 8.348452 7.695982 5.526079 4.789177 9.078931 8.490453 9.550354 6.150095 4.061211 5.875389 0.000000 6.618838 8.206040 2.685393 3.398079 5.515273 6.534336 6.199109 7.335044 8.217371 9.042723 2.148558 1.107252 2.820443 3.854002 4.343869 2.191125 3.391244 2.834442 4.049212 5.390593 8.025518 9.108955 0.000000 5.504303 7.544695 2.762710 2.639035 4.373612 5.893614 5.427463 5.954019 7.488423 8.633155 2.170062 1.104789 3.500655 3.256798 3.512613 2.199485 3.982304 3.518219 3.038106 4.878609 7.027592 8.173066 1.786406 0.000000 7.603601 5.520520 2.680706 2.714003 5.891820 4.325000 7.650179 8.600053 5.474065 5.994327 2.169282 3.500445 1.104862 3.523187 3.220831 3.980018 2.200368 3.519757 4.889306 2.992821 8.277469 7.005792 3.817608 4.320406 0.000000 7.780523 7.149830 2.629889 3.433386 6.314640 5.731302 7.490409 8.789199 7.178706 7.623368 2.148176 2.824995 1.107289 3.989651 4.200060 3.400244 2.192307 2.844503 5.031579 4.467295 8.716915 8.489062 2.639942 3.821071 1.781106 0.000000 4.111670 4.616005 2.092502 3.300585 2.570173 2.737781 4.305633 5.405314 5.447321 5.268489 3.280020 4.387603 4.139307 1.103072 2.210240 5.703981 5.518205 6.245390 2.176625 2.671344 4.471214 5.155016 4.701722 4.308307 3.869512 4.456359 0.000000 4.599955 4.013309 3.298821 2.092024 2.760042 2.594778 5.469942 5.129473 4.092919 5.369387 3.281327 4.146979 4.382631 2.209470 1.103101 4.912492 5.118489 5.726880 2.668366 2.175473 5.255475 4.378701 5.023221 3.845092 4.263980 5.222523 2.830204 0.000000 7.555675 7.636472 4.212565 2.721769 6.130820 6.411036 7.765966 7.823465 7.063727 8.790043 2.825504 2.175940 3.385957 4.733270 4.153294 1.107071 2.822116 2.182126 5.017184 5.106827 8.915596 8.546340 3.095304 2.500915 4.200283 4.071334 5.775240 4.437805 0.000000 7.999437 9.130685 4.675146 4.017545 6.854414 7.722189 7.881003 8.281303 8.708747 10.195572 3.499745 2.181835 3.987833 5.499805 5.370113 1.106354 3.512933 2.195241 5.553968 6.439708 9.548790 10.017917 2.510971 2.536139 5.028425 4.227460 6.528504 5.749048 1.782022 0.000000 9.583147 7.537883 4.626702 4.075014 7.924065 6.599598 9.564042 10.370886 7.046386 8.069440 3.501096 3.987066 2.181448 5.666466 5.189321 3.512945 1.106233 2.195467 6.760380 5.154455 10.515581 9.091465 4.214318 5.028863 2.539433 2.508914 6.247610 6.048483 3.836101 4.362327 0.000000 8.606286 6.503251 4.186523 2.778439 6.874003 5.606006 8.843815 9.215502 5.836697 7.335357 2.832208 3.392151 2.175684 4.857637 4.017768 2.821792 1.107459 2.180012 5.852064 4.135188 9.558715 7.898988 4.068221 4.208642 2.501217 3.096232 5.590804 4.678213 2.643803 3.834312 1.782090 0.000000 9.089771 9.013864 4.510058 4.387140 7.743306 7.690954 8.809139 9.746029 8.659504 9.742384 3.384759 2.832520 2.836930 5.752115 5.691794 2.183240 2.183789 1.109977 6.357025 6.285356 10.382713 10.277940 2.662061 3.846896 3.852720 2.677103 6.544512 6.448554 3.095709 2.508775 2.508864 3.094582 0.000000 9.688588 8.922744 5.393152 4.421975 8.215529 7.848975 9.674952 10.145666 8.259899 9.794357 3.984848 3.514056 3.514270 6.358169 5.870040 2.189149 2.189071 1.106564 6.967591 6.391056 10.973889 10.190393 3.845137 4.361562 4.362362 3.854465 7.241498 6.445627 2.505913 2.538708 2.539871 2.501366 1.780740 0.000000 3.296152 6.454366 2.843730 2.951559 2.123959 4.728440 3.622561 3.819512 6.727260 7.618018 3.156565 3.152576 4.681285 2.203841 2.754592 4.343076 5.553814 5.558715 1.105357 4.262355 4.774627 6.623010 3.718459 2.320789 5.063803 5.115787 3.101922 2.656349 4.270358 4.793758 6.593884 5.542302 5.974177 6.418861 0.000000 2.806165 6.848590 2.643809 4.002234 2.132929 4.980390 2.435989 3.952513 7.479158 7.715483 3.683215 3.863055 5.009452 2.175502 3.516350 5.341370 6.220469 6.330294 1.107500 4.737418 4.129770 7.020715 3.967846 3.288571 5.293028 5.118979 2.553251 3.749204 5.566072 5.783433 7.129097 6.449085 6.480839 7.334785 1.814193 0.000000 6.548857 3.367537 2.964150 2.835723 4.741724 2.115940 6.935245 7.597034 3.725427 3.898138 3.152233 4.678232 3.129562 2.771815 2.206146 5.437787 4.188174 5.438597 4.279001 1.104789 6.790437 4.804305 5.201201 5.065009 2.279002 3.810747 2.684823 3.104317 5.336578 6.500556 4.653667 4.005774 5.936925 6.244218 4.737025 4.911186 0.000000 6.863624 2.762683 4.017891 2.654954 4.975158 2.132815 7.584286 7.582109 2.395714 3.862936 3.704695 5.028279 3.886094 3.518427 2.172183 5.435669 4.410011 5.583464 4.731578 1.108355 7.153333 4.147174 5.843772 5.269382 3.246285 4.858250 3.752038 2.536234 4.971897 6.493261 4.987569 3.779015 6.360059 6.166549 4.886091 5.636335 1.815246 0.000000 2.441839 7.784440 7.066160 7.863081 3.771291 6.566485 3.182437 3.085546 8.888844 8.487103 8.160319 8.592569 9.413967 5.876482 6.698815 9.931388 10.651322 10.993716 4.974791 7.395305 1.098745 6.780001 8.859507 7.865790 9.320968 9.677058 5.500297 6.307945 9.843461 10.385291 11.540715 10.601192 11.296750 11.929253 5.629128 4.909764 7.873912 8.249324 0.000000 2.439183 6.432007 5.672872 6.672484 2.898051 5.091199 2.992625 3.761923 7.645780 6.995106 6.880101 7.544588 7.983934 4.502819 5.416395 8.935253 9.310998 9.818912 3.973730 5.929760 1.097066 5.741852 7.785737 6.998980 7.779211 8.218883 3.910890 5.245551 8.908608 9.522946 10.118868 9.305098 10.095613 10.797281 4.874518 3.938296 6.271337 6.876338 1.830969 0.000000 2.436554 6.136568 6.324292 6.690682 2.836597 5.063360 3.770018 3.027979 7.167516 6.989811 7.254980 7.864237 8.473799 4.943735 5.420682 9.082819 9.618221 10.096521 4.277189 5.992166 1.097740 5.045114 8.323657 7.192587 8.280765 8.914046 4.607214 4.891506 8.842301 9.658209 10.507025 9.416951 10.545076 10.970804 4.894399 4.612089 6.621362 6.737271 1.827808 1.825965 0.000000 7.617870 2.441334 7.809425 7.019242 6.371777 3.770553 8.862722 8.113804 3.194887 3.075917 8.125595 9.355872 8.604742 6.606344 5.806444 10.011481 9.321463 10.428783 7.243254 4.978101 6.765686 1.098692 10.138440 9.203029 7.865410 9.420669 6.226144 5.384942 9.431406 10.962566 9.866086 8.671515 11.188547 11.013421 7.689690 8.117998 5.677118 4.918847 7.602013 6.656682 5.884667 0.000000 6.128877 2.439501 6.553490 5.623965 4.809028 2.906235 7.447295 6.506360 2.991824 3.761813 6.813639 7.894398 7.532229 5.254472 4.412083 8.568384 8.243286 9.174577 5.694825 3.982712 5.594661 1.097093 8.724826 7.618850 6.970524 8.382605 5.077086 3.783531 7.960138 9.450884 8.942099 7.600533 9.954780 9.778993 6.022978 6.645410 4.902324 3.999604 6.505668 5.639959 4.695035 1.831430 0.000000 6.102365 2.434219 6.617784 6.305060 4.951880 2.825607 7.238397 6.823760 3.769906 3.032195 7.212738 8.433197 7.826243 5.340317 4.908366 9.326006 8.787777 9.828950 5.898044 4.266605 5.135870 1.097792 9.096857 8.226254 7.139091 8.511751 4.792371 4.582004 8.897931 10.247478 9.397356 8.315640 10.467530 10.559782 6.521937 6.649162 4.887246 4.615701 6.005145 4.901648 4.375255 1.828120 1.825837 0.000000 C12H22O8S2 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 0 336.25359999999984 AuxInfo=1/0/N:21,22,18,16,17,12,13,19,20,14,15,11,7,8,9,10,5,6,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14,15,16)(17,18)(19,20)(21,22)/CRV:13.1,14.1,15.1,16.1/rA:44SSOOOOO1O1O1O1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;s3s4;s11;s11;s3;s4s14;s12;s13;s16s17;s5s14;s6s15;s1;s2;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1827692 0.1677119 0.0950848 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= 17020 NPrTT= 83962 LenC2= 13951 LenP2D= 41755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.77D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 264 264 264 266 266 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1865.49164948057 -1865.81096237861 -0.319312898040 -1864.71814659233 1.092815786280 -1865.33178527711 -0.613638684781 -1866.47746596286 -1.145680685751 -1866.36167891125 0.115787051607 -1866.35688694461 0.004791966644 -1866.58824489106 -0.231357946449 -1866.59198632105 -0.003741429993 -1866.59192720553 0.000059115517 -1866.59216063019 -0.000233424656 -1866.59217393562 -0.000013305427 -1866.59259732574 -0.000423390117 -1866.59258308383 0.000014241902 -1866.59259840607 -0.000015322235 -1866.59259849847 -0.000000092406 -1866.59259870825 -0.000000209774 -1866.59259879580 -0.000000087551 -1866.59259879751 -0.000000001713 -1866.59259879759 -0.000000000075 -1866.59259879786 -0.000000000271 -1866.59259879791 -0.000000000055 -1866.59259880 22 1.859592076717e+03 -8.998670390329e+03 2.971821650781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944373. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 5.11D+02 1.05D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 4.74D+02 4.28D+00. 132 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.61D+00 1.77D-01. 132 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 8.96D-04 3.24D-03. 89 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 2.01D-07 6.55D-05. 10 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 9.58D-12 2.76D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.77D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 630 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.785 -13.223 235.913 -4.699 -5.712 168.778 431.497 3.753 449.676 -6.768 -6.005 426.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4500.900S 2018-01-25T21:43:02.000+01:00 -88.32364 -88.32342 -18.81432 -18.81427 -18.79780 -18.79717 -18.79546 -18.79515 -18.78485 -18.78482 -10.00985 -9.97574 -9.97566 -9.97545 -9.97538 -9.96328 -9.96320 -9.90043 -9.90040 -9.89511 -9.89491 -9.89371 -7.91475 -7.91451 -5.93458 -5.93434 -5.93313 -5.93289 -5.93182 -5.93159 -1.00961 -1.00917 -0.99651 -0.93144 -0.93118 -0.91081 -0.91021 -0.90986 -0.76858 -0.74528 -0.74473 -0.71920 -0.68040 -0.66871 -0.65792 -0.61472 -0.60456 -0.57693 -0.56018 -0.55543 -0.54232 -0.50003 -0.49044 -0.48589 -0.46926 -0.46323 -0.45737 -0.45391 -0.45221 -0.44366 -0.43898 -0.43090 -0.42507 -0.42061 -0.41021 -0.40864 -0.40321 -0.40127 -0.39164 -0.38273 -0.37973 -0.36349 -0.35737 -0.35254 -0.34477 -0.34108 -0.33675 -0.30925 -0.30696 -0.29500 -0.28436 -0.28373 -0.28121 -0.27919 -0.27702 -0.27384 -0.27310 -0.27195 -0.26868 -0.26755 -0.26621 -0.25785 -0.25453 -0.23187 -0.21975 -0.13779 -0.13570 -0.07561 -0.07487 -0.02903 -0.02880 0.00236 0.00316 0.02721 0.03218 0.06040 0.06496 0.08020 0.08132 0.08238 0.09327 0.10424 0.10809 0.11343 0.11475 0.11541 0.11928 0.12810 0.12905 0.13091 0.13273 0.13336 0.14118 0.14503 0.14643 0.16372 0.16873 0.17676 0.18602 0.18711 0.19059 0.19475 0.19848 0.20376 0.20740 0.20798 0.20901 0.21331 0.21964 0.22081 0.22322 0.22658 0.22914 0.23801 0.24839 0.25560 0.26771 0.27927 0.29459 0.29810 0.30681 0.31271 0.33668 0.33792 0.34154 0.34575 0.35800 0.36185 0.37762 0.38182 0.39790 0.40027 0.41844 0.42257 0.42847 0.43514 0.44291 0.44963 0.45604 0.46496 0.47118 0.47438 0.48657 0.48944 0.51496 0.52853 0.53485 0.56663 0.57006 0.59352 0.59796 0.61934 0.62814 0.64299 0.64853 0.65978 0.66479 0.66678 0.69912 0.70843 0.72082 0.72578 0.72933 0.73245 0.73716 0.76355 0.76489 0.76999 0.79867 0.80505 0.82082 0.82936 0.84470 0.85240 0.88043 0.89383 0.90836 0.92285 0.92551 0.93648 0.95504 0.96827 0.97235 0.99601 1.00215 1.00777 1.01913 1.02673 1.03187 1.04474 1.05369 1.06560 1.08055 1.08395 1.09623 1.10277 1.10604 1.11226 1.13371 1.14556 1.15141 1.16274 1.17551 1.19252 1.24727 1.26730 1.27524 1.30316 1.32886 1.34809 1.36473 1.38882 1.41397 1.43334 1.45333 1.49100 1.65076 1.69280 1.76461 1.83980 5.01360 5.01384 5.04000 5.04096 5.08641 5.09200 7.20146 7.21126 22.40294 22.47455 22.48243 22.48311 22.52810 22.56071 22.59961 22.60498 22.62238 22.66132 22.66664 22.69432 41.37032 41.37132 41.38568 41.38796 41.46846 41.47235 41.55948 41.58232 191.41716 191.42938 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 S S 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 1.058702 1.056108 -0.280362 -0.290003 -0.418314 -0.415604 -0.519134 -0.498033 -0.518740 -0.496572 0.336120 -0.439942 -0.449202 -0.093311 -0.082566 -0.387990 -0.387125 -0.392398 -0.321710 -0.327324 -0.728764 -0.727987 0.213497 0.206364 0.206288 0.220415 0.254147 0.253381 0.221954 0.202117 0.201521 0.219310 0.191636 0.207516 0.225710 0.276125 0.227182 0.275767 0.286358 0.287183 0.286341 0.286109 0.287274 0.287956 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 S S O O O O O O O O C C C C C C C C C C C C 1.058702 1.056108 -0.280362 -0.290003 -0.418314 -0.415604 -0.519134 -0.498033 -0.518740 -0.496572 0.336120 -0.020081 -0.022499 0.160836 0.170815 0.036080 0.033705 0.006754 0.180125 0.175624 0.131118 0.133352 0.00000 -1.04264547e+00 4.03494711e-01 -1.47650980e-02 2.71785263e+02 -1.32227870e+01 2.35912767e+02 -4.69863255e+00 -5.71202832e+00 1.68778040e+02 -10.6958 -6.1021 -1.8290 0.0022 0.0025 0.0028 4.3878 12.1775 14.8708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.3840 7.5507 14.5407 22.6619 25.3926 38.5330 63.7251 73.5020 98.3047 117.2817 128.1264 140.0626 151.6457 158.7486 163.8434 175.3344 190.7685 206.7427 210.6798 226.7348 245.2317 256.8362 270.8726 279.8182 291.9865 319.5390 334.9342 344.1032 353.2228 360.7937 397.9003 403.7504 423.2633 444.3906 464.4888 498.6953 509.6735 526.6119 548.2022 595.9191 598.5682 643.0676 709.9293 739.6374 775.5183 801.5136 816.7750 833.1656 839.3473 840.0565 874.5067 910.6167 913.9785 914.6207 916.9401 918.8863 927.2041 933.3414 952.3916 976.9746 991.5710 994.3645 1010.1548 1037.6735 1037.9439 1039.9465 1054.6798 1061.4371 1067.3813 1091.6592 1095.9505 1104.3257 1140.6588 1151.7043 1188.2547 1208.3487 1229.8571 1245.5957 1254.5935 1267.3432 1270.6543 1283.9758 1308.5527 1315.2023 1316.9752 1320.2438 1333.2671 1338.2769 1338.7491 1344.8836 1357.1390 1358.1626 1377.2409 1414.6038 1415.9541 1416.8453 1417.7915 1449.1911 1459.7302 1464.8206 1467.0115 1470.2751 1471.5213 1478.8085 2969.3760 2984.6745 2988.3119 2988.6632 2991.3650 2996.2340 3001.4411 3036.8998 3039.9746 3040.0880 3046.6430 3053.6846 3054.8810 3057.8765 3063.8141 3068.4202 3071.7666 3074.1028 3187.9615 3188.3718 3197.9473 3198.1636 7.4044 5.1717 5.8337 5.4906 6.9070 5.2015 4.9451 4.4342 3.7616 6.2156 6.2450 2.5821 1.7267 1.9571 1.8905 1.4623 4.0279 5.9391 2.7262 3.7681 3.9733 2.7765 5.6706 3.3262 4.3123 5.1329 4.8411 6.7034 4.9188 6.5743 4.3578 4.7735 2.5695 3.8061 3.9807 2.9594 6.6927 2.7588 3.4467 9.0774 7.9032 4.0000 8.0043 5.5337 1.4769 2.3095 2.7951 11.5242 2.6844 5.8727 1.7278 2.7070 2.9088 3.0527 3.8795 5.7634 1.4571 3.3036 3.1520 3.2027 1.3707 1.3947 2.3076 2.3644 2.0887 2.0703 1.9847 2.9946 1.3146 2.0744 1.5208 2.2502 1.6815 2.4255 1.1194 1.1622 1.8144 1.3365 1.4028 1.3239 1.3314 1.3492 1.1937 1.1331 1.1330 1.5716 1.4531 1.3139 1.3589 1.4512 1.4671 1.2612 1.4561 1.0507 1.0525 1.0520 1.0507 1.0889 1.0969 1.0852 1.0767 1.0794 1.0798 1.0911 1.0636 1.0564 1.0564 1.0598 1.0598 1.0626 1.0628 1.0961 1.0247 1.0247 1.1010 1.1017 1.0958 1.0967 1.1011 1.0998 1.1011 1.0986 1.1077 1.1077 1.1078 1.1078 0.0002 0.0002 0.0007 0.0017 0.0026 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