Gaussian 09 GINC-KIMIK2073 CBGUSER 000282362 EM64L-G09RevD.01 25-Apr-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 350.2832999999997 0 1 AuxInfo=1/0/N:26,18,19,16,17,24,25,21,22,8,10,12,23,7,20,14,9,15,13,11,6,3,4,5,2,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:45SOO1O1O1NCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s7;s8;s7;s6s9;s2s7;s3s10s11;s9;s6s14;s14;s15;s16;s17s18;s1;s20;s20;;s21s23;s22s23;s23;s7;s8;s8;s10;s10;s12;s12;s6;s16;s17;s18;s19;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22219.inp" -scrdir="/scratch/" chk=000282362.chk nprocshared=4 mem=3GB #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 000282362 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 32 16 16 16 16 14 12 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 R48 1 1 1 1 2 3 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 12 12 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 23 24 25 26 26 26 2 4 5 20 12 13 11 15 34 8 10 12 27 9 28 29 11 14 13 30 31 13 32 33 15 16 17 18 35 19 36 19 37 38 21 22 24 39 25 40 24 25 26 41 42 43 44 45 1.6952 1.448 1.4422 1.7054 1.4324 1.2136 1.4112 1.3918 1.0031 1.5451 1.5401 1.5456 1.1242 1.4811 1.1106 1.1212 1.396 1.4345 1.5171 1.1102 1.1118 1.4669 1.1059 1.1097 1.4435 1.4117 1.4171 1.3796 1.0897 1.3783 1.0843 1.4256 1.0879 1.0902 1.4029 1.4005 1.3923 1.0963 1.3949 1.099 1.4084 1.4045 1.4913 1.0886 1.0894 1.1011 1.1009 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 11 11 15 8 8 8 10 10 12 7 7 7 9 9 28 8 8 11 7 7 7 13 13 30 6 6 9 2 2 2 7 7 32 3 3 10 9 9 15 6 6 14 14 14 18 15 15 19 16 16 19 17 17 18 1 1 21 20 20 24 20 20 25 24 24 25 21 21 23 22 22 23 23 23 23 43 43 44 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 5 20 5 20 20 12 15 34 34 10 12 27 12 27 27 9 28 29 28 29 29 11 14 14 13 30 31 30 31 31 9 13 13 7 32 33 32 33 33 10 11 11 15 16 16 14 17 17 18 35 35 19 36 36 19 37 37 18 38 38 21 22 22 24 39 39 25 40 40 25 26 26 23 41 41 23 42 42 43 44 45 44 45 45 105.7852 105.3388 99.9934 118.7507 112.6425 112.013 117.7906 107.786 124.2876 127.9172 113.4485 112.4918 106.9532 111.2495 106.5431 105.5519 113.0055 109.7335 109.7651 109.3185 109.2928 105.4467 123.3431 129.5158 107.1406 115.2417 110.2813 109.466 108.8194 107.1924 105.3383 109.8814 125.8969 124.2183 111.3218 111.0584 103.7517 110.6867 111.0931 108.7095 122.6235 123.7953 113.4856 106.8421 134.0556 119.0986 108.3488 130.146 121.5043 118.8977 119.3811 121.7188 117.2955 120.5871 122.1156 121.3476 120.3082 118.3439 121.8544 119.9973 118.1482 119.9888 120.2126 119.797 120.1914 120.0083 119.7994 120.2324 120.1817 119.5859 119.5652 119.6932 120.7416 120.1149 119.9513 119.9335 120.0985 119.4898 120.411 111.2553 111.3886 113.1131 106.8458 106.9751 106.9185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 4 5 20 2 2 4 4 5 5 1 1 1 15 15 34 34 11 11 34 34 10 10 10 12 12 12 27 27 27 8 8 8 12 12 12 27 27 27 8 8 8 10 10 10 27 27 27 7 7 28 28 29 29 8 8 14 14 8 8 11 11 7 7 30 30 31 31 6 6 9 9 9 9 16 16 9 9 15 15 6 6 14 14 14 14 35 35 15 15 36 36 16 16 37 37 1 1 22 22 1 1 21 21 20 20 39 39 20 20 40 40 25 25 26 26 24 24 26 26 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 20 20 20 20 20 20 12 12 12 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 26 26 26 26 26 26 12 12 12 21 22 21 22 21 22 7 32 33 9 13 9 13 14 17 14 17 9 28 29 9 28 29 9 28 29 13 30 31 13 30 31 13 30 31 2 32 33 2 32 33 2 32 33 11 14 11 14 11 14 6 13 6 13 15 16 15 16 3 11 3 11 3 11 3 10 3 10 6 17 6 17 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 24 39 24 39 25 40 25 40 23 41 23 41 23 42 23 42 21 41 21 41 22 42 22 42 43 44 45 43 44 45 54.5262 -72.0474 171.6583 86.6626 -92.8697 -161.4495 19.0182 -24.4967 155.971 -114.7456 9.0781 125.6998 0.346 179.699 -178.6279 0.725 -0.2749 -179.93 178.6505 -1.0046 37.1098 -85.1752 159.3846 -90.2753 147.4398 31.9996 154.2835 31.9986 -83.4416 -49.4118 -173.0834 71.4674 78.6183 -45.0533 -160.5025 -166.8248 69.5037 -45.9455 53.3635 -70.6709 168.4551 -75.1803 160.7853 39.9113 169.6475 45.6131 -75.2609 -13.6827 166.036 108.8341 -71.4472 -136.2215 43.4972 179.4983 0.1322 -0.2746 -179.6407 -179.6531 -0.3867 0.1009 179.3674 -148.2766 35.1552 -23.837 159.5948 89.6146 -86.9536 -6.5545 169.9674 172.7096 -10.7684 0.109 179.7998 -179.2876 0.4032 -179.416 0.0405 -0.2195 179.237 179.4449 -1.0347 -0.1712 179.3493 -0.1774 -179.9923 -179.6206 0.5644 -0.2351 179.6928 -179.7477 0.1802 0.4228 -179.5064 -179.7588 0.312 -179.5416 0.8178 -0.0074 -179.6479 179.3717 -0.7467 -0.1615 179.7201 0.2348 -179.9741 179.8761 -0.3328 0.1016 -179.6063 -179.7806 0.5115 -0.2933 179.9156 179.705 -0.0862 0.125 179.8301 -179.8732 -0.1681 -60.9203 58.1774 178.6402 119.0779 -121.8244 -1.3616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100283 LenC2= 17517 LenP2D= 54596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.89D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00146 0.00504 0.00568 0.00866 0.01056 0.01319 0.01435 0.01560 0.01673 0.01694 0.01744 0.01890 0.01946 0.01995 0.02020 0.02030 0.02071 0.02076 0.02098 0.02112 0.02118 0.02121 0.02136 0.02158 0.02222 0.02253 0.02487 0.02825 0.03317 0.03609 0.04265 0.04324 0.04864 0.05104 0.05610 0.05624 0.05954 0.07053 0.07187 0.07299 0.09510 0.09624 0.09880 0.10829 0.11085 0.11548 0.12501 0.14244 0.15050 0.15877 0.15956 0.15997 0.15998 0.16000 0.16000 0.16001 0.16002 0.16003 0.16016 0.16037 0.16071 0.16280 0.17095 0.18151 0.19237 0.21605 0.21972 0.22014 0.22618 0.23327 0.23841 0.24161 0.24608 0.24867 0.24923 0.24996 0.25042 0.25187 0.25596 0.27614 0.27675 0.28276 0.29235 0.30335 0.31188 0.31561 0.32446 0.32563 0.32600 0.32785 0.33176 0.33475 0.33572 0.33609 0.33800 0.33867 0.34089 0.34439 0.34785 0.34819 0.34884 0.34901 0.34989 0.35039 0.35267 0.35535 0.35970 0.38082 0.40461 0.40803 0.40993 0.41184 0.41828 0.42145 0.42961 0.43322 0.44937 0.45321 0.45747 0.46010 0.47065 0.47665 0.47722 0.52524 0.55457 0.61422 0.93022 0.98794 RFO step: Lambda=-4.69996856D-08. 1 2 3 0.00161810 0.00000170 0.00000000 0.00000148 0.00000007 0.00000007 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 R47 R48 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3.54509 3.07228 3.06123 3.52832 2.80608 2.40421 2.64882 2.62863 1.92569 2.95232 2.94202 2.91986 2.09927 2.84530 2.09750 2.09350 2.65058 2.72634 2.89606 2.08891 2.09870 2.74795 2.09521 2.09096 2.74110 2.68826 2.67224 2.65781 2.06990 2.66191 2.07005 2.70302 2.06990 2.07115 2.65538 2.64975 2.66423 2.06793 2.67011 2.06738 2.68746 2.68165 2.86739 2.07124 2.06987 2.09011 2.08970 2.08379 1.86172 1.91287 1.70258 2.07979 1.94495 1.92262 1.96362 1.89835 2.14934 2.23535 1.97412 1.95587 1.87792 1.96631 1.86218 1.81533 1.95879 1.90330 1.90714 1.91290 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0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00008 -0.00004 -0.00004 0.00014 -0.00006 0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00004 0.00016 -0.00008 -0.00007 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00002 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0.00109 0.00110 0.00105 0.00117 0.00117 0.00113 0.00033 -0.00013 -0.00007 0.00005 0.00001 0.00014 -0.00001 -0.00001 -0.00002 -0.00006 -0.00003 0.00006 0.00002 -0.00004 -0.00002 0.00001 0.00005 -0.00004 -0.00010 0.00000 0.00000 -0.00014 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00016 0.00017 -0.00003 0.00003 0.00028 -0.00029 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00004 -0.00004 -0.00006 -0.00002 0.00004 0.00005 -0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00011 0.00008 -0.00003 -0.00002 0.00007 0.00002 0.00000 0.00009 -0.00009 0.00010 0.00002 -0.00005 -0.00007 -0.00006 0.00007 -0.00008 -0.00003 0.00013 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00019 0.00018 0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00008 -0.00006 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00005 -0.00002 0.00001 0.00004 -0.00002 0.00084 0.00080 0.00108 0.00193 0.00189 0.00182 0.00178 0.00185 0.00181 -0.00010 -0.00011 -0.00005 0.00007 -0.00030 0.00014 -0.00024 0.00001 -0.00001 -0.00006 -0.00008 0.00024 0.00023 0.00018 0.00026 0.00024 0.00020 0.00030 0.00029 0.00025 -0.00013 -0.00008 -0.00013 -0.00016 -0.00012 -0.00017 -0.00018 -0.00014 -0.00019 -0.00071 -0.00075 -0.00075 -0.00068 -0.00072 -0.00072 -0.00071 -0.00075 -0.00075 -0.00024 -0.00035 -0.00026 -0.00038 -0.00023 -0.00034 -0.00021 0.00017 -0.00012 0.00026 0.00022 0.00019 0.00013 0.00010 0.00037 0.00004 0.00038 0.00006 0.00043 0.00010 0.00004 0.00036 -0.00040 -0.00007 -0.00008 -0.00007 -0.00006 -0.00004 0.00005 -0.00009 0.00001 -0.00012 0.00006 0.00005 0.00004 0.00003 0.00001 -0.00003 0.00015 0.00010 -0.00001 0.00003 0.00000 0.00004 -0.00002 -0.00005 0.00003 -0.00001 -0.00008 -0.00008 -0.00004 -0.00004 0.00010 0.00006 0.00005 0.00002 0.00001 -0.00003 0.00000 -0.00004 -0.00003 -0.00010 0.00001 -0.00007 0.00002 0.00006 0.00014 0.00018 -0.00001 0.00007 -0.00013 -0.00006 0.00200 0.00201 0.00193 0.00213 0.00214 0.00206 3.54543 3.07215 3.06116 3.52837 2.80609 2.40436 2.64881 2.62862 1.92567 2.95226 2.94199 2.91993 2.09928 2.84526 2.09748 2.09351 2.65062 2.72629 2.89596 2.08891 2.09869 2.74782 2.09519 2.09095 2.74111 2.68824 2.67222 2.65778 2.06988 2.66189 2.07003 2.70299 2.06989 2.07114 2.65539 2.64970 2.66420 2.06793 2.67010 2.06738 2.68744 2.68163 2.86736 2.07124 2.06987 2.09009 2.08970 2.08378 1.86156 1.91304 1.70254 2.07982 1.94523 1.92233 1.96364 1.89834 2.14933 2.23537 1.97411 1.95584 1.87795 1.96632 1.86222 1.81529 1.95873 1.90329 1.90718 1.91295 1.92123 1.85762 2.13790 2.28490 1.86027 2.01563 1.93684 1.90045 1.88729 1.85583 1.86008 1.91872 2.17246 2.19199 1.93738 1.91491 1.86976 1.89981 1.94044 1.90113 2.14646 2.14600 1.98904 1.86947 2.33415 2.07933 1.87798 2.27737 2.12782 2.07535 2.10334 2.10448 2.05107 2.12038 2.11173 2.11260 2.09148 2.07909 2.12012 2.08360 2.07946 2.05113 2.06871 2.16317 2.04929 2.10628 2.12750 2.04776 2.11923 2.11615 2.07357 2.09889 2.11072 2.11557 2.08041 2.08720 2.11701 2.07235 2.09381 1.93900 1.94009 1.94864 1.86755 1.88285 1.88240 0.97880 -1.29511 2.98830 1.63709 -1.52426 -2.70404 0.41779 -0.35527 2.76656 -2.22766 -0.12719 1.93402 0.00214 3.13688 -3.12306 0.01169 -0.00161 -3.13544 3.12254 -0.01129 0.69706 -1.42593 2.83329 -1.54877 2.61142 0.58746 2.74931 0.62631 -1.39765 -0.84915 -3.00470 1.23640 1.39126 -0.76428 -2.80637 -2.91059 1.21706 -0.82503 1.02195 -1.08745 3.10151 -1.22797 2.94581 0.85159 3.04538 0.93599 -1.15824 -0.29326 2.82980 1.82421 -1.33592 -2.42149 0.70157 3.12522 -0.00943 -0.00175 -3.13641 -3.12454 -0.00754 0.00074 3.11774 -2.66194 0.54024 -0.48054 2.72164 1.51134 -1.56966 -0.04232 3.03870 3.09136 -0.11081 0.00053 3.13517 -3.12072 0.01392 -3.12197 0.01459 -0.00729 3.12927 3.12308 -0.02041 -0.00981 3.12990 -0.00273 -3.14122 -3.13928 0.00541 -0.00055 3.13619 -3.14026 -0.00352 0.00691 -3.12984 -3.13776 0.00868 3.11938 -0.00597 -0.00129 -3.12663 -3.12058 0.01026 -0.00011 3.13073 0.00426 -3.13912 3.12940 -0.01399 -0.00142 -3.13730 -3.13229 0.01502 -0.00578 3.13761 3.13879 -0.00101 0.00431 3.14012 -3.14028 -0.00447 -1.05464 1.02298 3.12586 2.09000 -2.11557 -0.01269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000010 0.008359 0.001618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.076435e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 12 12 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 23 24 25 26 26 26 2 4 5 20 12 13 11 15 34 8 10 12 27 9 28 29 11 14 13 30 31 13 32 33 15 16 17 18 35 19 36 19 37 38 21 22 24 39 25 40 24 25 26 41 42 43 44 45 1.876 1.6258 1.6199 1.8671 1.4849 1.2723 1.4017 1.391 1.019 1.5623 1.5568 1.5451 1.1109 1.5057 1.1099 1.1078 1.4026 1.4427 1.5325 1.1054 1.1106 1.4542 1.1087 1.1065 1.4505 1.4226 1.4141 1.4065 1.0953 1.4086 1.0954 1.4304 1.0953 1.096 1.4052 1.4022 1.4099 1.0943 1.413 1.094 1.4221 1.4191 1.5174 1.0961 1.0953 1.106 1.1058 1.1027 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 11 11 15 8 8 8 10 10 12 7 7 7 9 9 28 8 8 11 7 7 7 13 13 30 6 6 9 2 2 2 7 7 32 3 3 10 9 9 15 6 6 14 14 14 18 15 15 19 16 16 19 17 17 18 1 1 21 20 20 24 20 20 25 24 24 25 21 21 23 22 22 23 23 23 23 43 43 44 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 4 5 20 5 20 20 12 15 34 34 10 12 27 12 27 27 9 28 29 28 29 29 11 14 14 13 30 31 30 31 31 9 13 13 7 32 33 32 33 33 10 11 11 15 16 16 14 17 17 18 35 35 19 36 36 19 37 37 18 38 38 21 22 22 24 39 39 25 40 40 25 26 26 23 41 41 23 42 42 43 44 45 44 45 45 106.6685 109.5993 97.5505 119.163 111.4376 110.1579 112.5071 108.7676 123.1483 128.0763 113.1088 112.0629 107.5968 112.661 106.6952 104.0107 112.2305 109.0513 109.2711 109.6013 110.0806 106.4322 122.4923 130.9152 106.5861 115.493 110.9683 108.8895 108.1352 106.3274 106.5735 109.9342 124.4677 125.5969 110.9979 109.7152 107.1323 108.8546 111.1826 108.9228 122.9878 122.9586 113.9565 107.1122 133.7385 119.1357 107.5998 130.483 121.9158 118.91 120.5123 120.577 117.5187 121.4867 120.9946 121.043 119.8337 119.1231 121.4722 119.3834 119.1438 117.5319 118.5177 123.94 117.4158 120.6837 121.8937 117.3285 121.4187 121.2499 118.8075 120.2566 120.9357 121.213 119.1998 119.5871 121.2946 118.7375 119.9671 111.0942 111.1619 111.6499 107.0019 107.8768 107.8549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 4 5 20 2 2 4 4 5 5 1 1 1 15 15 34 34 11 11 34 34 10 10 10 12 12 12 27 27 27 8 8 8 12 12 12 27 27 27 8 8 8 10 10 10 27 27 27 7 7 28 28 29 29 8 8 14 14 8 8 11 11 7 7 30 30 31 31 6 6 9 9 9 9 16 16 9 9 15 15 6 6 14 14 14 14 35 35 15 15 36 36 16 16 37 37 1 1 22 22 1 1 21 21 20 20 39 39 20 20 40 40 25 25 26 26 24 24 26 26 24 24 24 25 25 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 20 20 20 20 20 20 12 12 12 11 11 11 11 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 26 26 26 26 26 12 12 12 21 22 21 22 21 22 7 32 33 9 13 9 13 14 17 14 17 9 28 29 9 28 29 9 28 29 13 30 31 13 30 31 13 30 31 2 32 33 2 32 33 2 32 33 11 14 11 14 11 14 6 13 6 13 15 16 15 16 3 11 3 11 3 11 3 10 3 10 6 17 6 17 18 35 18 35 19 36 19 36 19 37 19 37 18 38 18 38 17 38 17 38 24 39 24 39 25 40 25 40 23 41 23 41 23 42 23 42 21 41 21 41 22 42 22 42 43 44 45 43 44 56.0332 -74.2502 171.155 93.6878 -87.4423 -155.0341 23.8358 -20.4612 158.4087 -127.6298 -7.2816 110.8142 0.1181 179.7474 -178.946 0.6833 -0.0926 -179.6471 178.912 -0.6426 39.925 -81.7131 162.3249 -88.7526 149.6093 33.6473 157.5065 35.8684 -80.0936 -48.6457 -172.1516 70.8483 79.7228 -43.7831 -160.7832 -166.7538 69.7403 -47.2598 58.5941 -62.2631 177.7468 -70.3186 168.8242 48.834 174.5284 53.6711 -66.319 -16.7885 162.1559 104.5345 -76.521 -138.7283 40.2161 179.0743 -0.5499 -0.0934 -179.7176 -179.0359 -0.4433 0.0352 178.6277 -152.5391 30.9509 -27.555 155.935 86.5692 -89.9408 -2.427 174.0841 177.1445 -6.3444 0.035 179.6359 -178.8008 0.8001 -178.8786 0.8407 -0.4187 179.3006 178.9359 -1.1719 -0.5639 179.3283 -0.157 -179.9767 -179.8761 0.3042 -0.0308 179.6888 -179.9236 -0.2039 0.3969 -179.3234 -179.7822 0.4975 178.7317 -0.3373 -0.0713 -179.1404 -178.8017 0.5845 -0.0096 179.3766 0.2439 -179.8564 179.3009 -0.7993 -0.0801 -179.7483 -179.4674 0.8644 -0.3322 179.7685 179.8312 -0.0682 0.2473 179.9114 -179.9172 -0.2531 -60.541 58.4974 178.9876 119.6259 -121.3357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.2832999999997 AuxInfo=1/0/N:26,18,19,16,17,24,25,21,22,8,10,12,23,7,20,14,9,15,13,11,6,3,4,5,2,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:45SOO1O1O1NCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s7;s8;s7;s6s9;s2s7;s3s10s11;s9;s6s14;s14;s15;s16;s17s18;s1;s20;s20;;s21s23;s22s23;s23;s7;s8;s8;s10;s10;s12;s12;s6;s16;s17;s18;s19;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.695227 0.000000 5.389894 3.879988 0.000000 1.448022 2.511192 5.924217 0.000000 1.442196 2.499435 6.287949 2.487101 0.000000 4.974416 4.198612 2.974926 5.042636 6.303328 0.000000 3.726243 2.459816 3.661411 3.619820 4.534648 4.271866 0.000000 3.672430 2.933838 4.243917 3.077627 4.796185 3.716426 1.545069 0.000000 3.828465 3.124543 3.636809 3.431408 5.166062 2.297868 2.523777 1.481065 0.000000 4.686591 3.122426 2.399956 4.850465 5.511805 3.844361 1.540056 2.579289 2.876157 0.000000 4.288826 3.224060 2.367487 4.331149 5.551716 1.411203 2.880071 2.532828 1.395992 2.495395 0.000000 2.681376 1.432382 4.124911 3.016427 3.160105 4.881929 1.545633 2.569701 3.359880 2.546798 3.624779 0.000000 4.648577 3.165526 1.213634 4.964258 5.659206 2.563318 2.581875 3.035043 2.530517 1.517109 1.466856 3.274919 0.000000 4.324952 4.092922 4.636085 3.742255 5.756191 2.299089 3.909942 2.637208 1.434459 4.283347 2.277455 4.587033 3.696511 0.000000 4.999457 4.643467 4.303414 4.752988 6.421803 1.391799 4.752221 3.766157 2.311135 4.713205 2.264625 5.361201 3.686249 1.443528 0.000000 4.795897 4.980325 6.039255 3.873066 6.182287 3.622350 4.827580 3.360955 2.620493 5.471480 3.675670 5.428690 5.061097 1.411739 2.461480 0.000000 5.964487 5.861351 5.517018 5.672262 7.375111 2.547288 6.143239 5.066259 3.663441 6.123949 3.657743 6.687647 5.037312 2.495999 1.417131 2.870740 0.000000 5.747297 6.080337 6.908944 4.908606 7.124035 4.152906 6.148189 4.715532 3.804343 6.673158 4.609733 6.690184 6.064404 2.403919 2.780970 1.379635 2.450710 0.000000 6.266660 6.456853 6.684540 5.711187 7.666954 3.730995 6.702394 5.416188 4.206461 6.944888 4.598417 7.231795 6.050455 2.803539 2.387352 2.445807 1.378314 1.425568 0.000000 1.705428 2.604935 5.356860 2.628054 2.613844 4.489866 4.791190 4.558479 4.132006 5.385895 4.284644 3.963393 4.847767 4.247455 4.469345 4.770232 5.168176 5.386707 5.566394 0.000000 2.695984 3.364804 5.765864 3.889379 2.998889 5.294491 5.753364 5.767556 5.312120 6.152647 5.194512 4.745797 5.522953 5.484664 5.470583 6.091469 6.074465 6.600659 6.593592 1.402896 0.000000 2.696995 3.430446 5.484836 2.999902 3.862043 3.845659 5.154540 4.540398 3.771697 5.676223 3.997866 4.712048 4.930459 3.432159 3.492504 3.815653 3.942210 4.186527 4.245072 1.400525 2.425347 0.000000 4.509807 5.077728 6.364573 5.243540 5.225946 5.011547 7.098198 6.732874 5.796159 7.282413 5.549117 6.500821 6.249109 5.434846 4.927160 5.916211 4.971467 5.923756 5.477362 2.804421 2.426867 2.425569 0.000000 3.989969 4.556260 6.255988 5.035049 4.375918 5.524828 6.836604 6.743728 6.037234 7.057577 5.760631 5.976105 6.184728 5.984810 5.665191 6.573746 5.995202 6.827494 6.558987 2.423012 1.392260 2.799035 1.408410 0.000000 3.993032 4.605992 5.995420 4.385801 5.010940 4.151415 6.340346 5.728007 4.735464 6.644954 4.706354 5.950324 5.659432 4.180438 3.783455 4.541628 3.810949 4.530062 4.183776 2.423728 2.800028 1.394885 1.404526 2.430721 0.000000 6.001040 6.501945 7.291852 6.699777 6.676508 5.848579 8.449236 8.052831 6.989121 8.497807 6.621644 7.922784 7.329842 6.492153 5.749184 6.931379 5.492543 6.698869 6.002002 4.295683 3.787740 3.795903 1.491309 2.507686 2.517549 0.000000 4.507268 3.376861 4.512138 4.251514 5.125546 5.278447 1.124154 2.159603 3.415704 2.149745 3.882566 2.141122 3.494217 4.746680 5.701696 5.508127 7.076568 6.870221 7.546431 5.758909 6.722281 6.165590 8.173271 7.868332 7.398121 9.545229 0.000000 4.713218 4.018321 4.860249 3.943093 5.792336 4.277371 2.186212 1.110626 2.124942 3.042395 3.176486 3.457690 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2.928679 6.064731 6.868490 4.232075 2.185561 2.928632 3.292126 1.110582 2.971375 3.503607 2.130489 4.643699 5.082543 5.795246 6.460055 7.012911 7.291596 6.675153 7.495743 6.815227 8.521051 8.377276 7.782959 9.716312 2.390876 2.936177 3.959450 1.776420 0.000000 2.673130 2.131913 5.360542 2.699957 3.190608 5.612067 2.173471 2.825716 3.847138 3.519777 4.426141 1.108737 4.346741 4.906882 5.874387 5.481441 7.120343 6.773598 7.489232 4.368999 5.270570 5.031544 7.080647 6.580927 6.395542 8.575789 2.375277 3.616345 2.465622 3.722468 4.302337 0.000000 3.437994 2.096972 4.356116 4.132201 3.666484 5.517272 2.201653 3.543466 4.280772 2.766394 4.290409 1.106489 3.649172 5.549919 6.183847 6.470925 7.512433 7.726616 8.178605 4.784621 5.340049 5.622301 7.260877 6.593397 6.822383 8.685905 2.496845 4.329732 3.706971 2.455430 3.692925 1.802584 0.000000 5.823698 4.665134 2.752330 6.277771 7.152416 1.019032 4.965942 4.637563 3.264324 4.285905 2.136650 5.481057 2.803299 3.288610 2.172944 4.575169 2.950226 4.965178 4.310301 5.140239 5.724066 4.633748 5.365879 5.812604 4.756296 6.054080 5.981859 5.186534 5.336587 4.928291 4.667000 6.336578 6.006276 0.000000 5.020705 5.070403 6.639536 3.887924 6.547196 4.485304 4.773507 3.255077 2.977818 5.680142 4.258674 5.290120 5.518250 2.192201 3.477880 1.095342 3.986391 2.178353 3.464020 5.273180 6.657895 4.437544 6.710030 7.261914 5.332330 7.810245 5.311720 3.372125 2.847043 6.687220 5.915523 5.162901 6.388996 5.476276 0.000000 6.858760 6.400929 5.639337 6.900080 8.349188 2.892026 6.916903 6.005677 4.520342 6.705276 4.210121 7.370299 5.415630 3.502593 2.194927 3.986490 1.095423 3.472295 2.184805 5.765966 6.474291 4.636095 5.111631 6.171293 4.231468 5.373015 7.909221 6.434348 6.356508 7.527493 7.018809 7.936088 8.150726 2.912490 5.081771 0.000000 6.579923 6.870238 8.017945 5.623948 8.114685 5.273123 7.022739 5.550468 4.779996 7.683153 5.687851 7.446084 7.122948 3.432909 3.903983 2.170409 3.455736 1.095343 2.184213 6.165826 7.394625 4.918811 6.590869 7.556185 5.197131 7.282187 7.696707 5.700912 5.253066 8.696068 7.926174 7.410339 8.523733 6.055937 2.508579 4.360653 0.000000 7.353941 7.397555 7.629943 6.902124 8.894909 4.690453 7.848933 6.579778 5.338721 8.076442 5.667240 8.269947 7.081607 3.927564 3.411566 3.450827 2.168050 2.184983 1.096005 6.384077 7.320029 5.013239 5.851235 7.070515 4.679515 6.110098 8.722303 6.870506 6.591774 9.025330 8.352943 8.531014 9.233152 5.106451 4.354419 2.510529 2.497237 0.000000 2.915574 3.671036 6.374324 4.407691 2.663775 6.208741 6.166189 6.475751 6.172865 6.563821 6.008151 4.933392 6.135784 6.473273 6.490782 7.093178 7.129994 7.657922 7.676311 2.177463 1.094302 3.459950 3.468156 2.194411 3.930804 4.742400 7.013262 7.584974 6.210849 6.535769 7.658255 5.174492 5.069682 6.404775 7.381680 7.450467 8.332658 8.368485 0.000000 2.949891 3.578337 5.884331 2.772679 4.440580 3.896773 4.993811 4.169090 3.440783 5.696097 3.993857 4.667226 5.098957 2.874814 3.242686 2.948251 3.657722 3.356305 3.686453 2.182273 3.465312 1.094011 3.463931 3.932479 2.190240 4.744202 5.922453 5.046417 3.764831 6.387936 6.451535 4.752176 5.590947 4.598590 3.356582 4.422248 3.984779 4.470815 4.355304 0.000000 4.975275 5.577945 7.241396 6.220484 5.105018 6.616829 7.977455 8.044797 7.314607 8.117667 6.939511 7.012076 7.265368 7.233144 6.796964 7.804762 6.993154 7.953981 7.573331 3.402112 2.167198 3.934623 2.182444 1.096052 3.439797 2.751200 8.963895 9.122772 7.886743 8.190186 9.147368 7.387389 7.237139 6.547553 8.355177 6.986744 8.608823 7.994206 2.522922 5.028517 0.000000 4.984124 5.504896 6.804520 5.180877 6.208519 4.512709 7.097242 6.325769 5.209004 7.421242 5.283000 6.814001 6.403193 4.315068 3.815035 4.387590 3.385894 3.986373 3.471839 3.397125 3.932121 2.164353 2.183186 3.442165 1.095327 2.768775 8.125371 7.141200 6.136383 8.059948 8.151760 7.084479 7.597718 4.790958 5.149902 3.591992 4.536019 3.732865 5.026048 2.507301 4.350525 0.000000 6.657510 6.940846 7.477946 7.573574 7.320439 6.190761 8.958798 8.703840 7.565919 8.863739 7.045082 8.416749 7.645020 7.088760 6.198295 7.610213 5.882232 7.334681 6.502951 4.819179 4.205960 4.503564 2.175711 2.873059 3.283892 1.106040 10.049375 9.649607 8.715381 9.149669 9.719984 8.929264 8.820958 5.896239 8.430650 5.494770 7.989949 6.620939 4.985273 5.414123 2.815288 3.530573 0.000000 6.650268 7.394024 8.706004 7.421564 7.172329 7.223016 9.563294 9.208752 8.207601 9.737688 7.958251 8.865289 8.674784 7.628895 6.985206 7.877284 6.610462 7.526521 6.899797 4.820702 4.199050 4.512246 2.176394 2.860423 3.294287 1.105820 10.609190 10.178360 9.005909 10.058302 10.643921 9.176953 9.337582 7.135584 8.561482 6.415897 7.985181 6.934515 4.969619 5.423147 2.790817 3.549245 1.778040 0.000000 6.670779 7.172254 8.008817 7.223834 7.559196 6.102410 9.031886 8.477698 7.298204 9.128997 7.046442 8.609457 7.943607 6.519622 5.710210 6.735844 5.101174 6.205906 5.382083 4.831520 4.646464 4.071636 2.180116 3.471408 2.660699 1.102696 10.107390 9.344282 8.374188 9.602902 9.915035 8.986992 9.209922 6.007287 7.550089 4.804906 6.697296 5.316728 5.622965 4.766651 3.822902 2.412582 1.785508 1.785082 0.000000 0.2165011 0.1909477 0.1413295 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= 298 298 298 298 298 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 19701 NPrTT= 100283 LenC2= 17324 LenP2D= 53565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.55D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 297 297 297 297 297 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1524.77143047215 -1524.77766826442 -0.006237792274 -1525.26010183229 -0.482433567866 -1525.29776268916 -0.037660856869 -1525.48186806237 -0.184105373217 -1525.48845427739 -0.006586215011 -1525.48942361937 -0.000969341987 -1525.49006042655 -0.000636807181 -1525.49010077424 -0.000040347686 -1525.49014792156 -0.000047147320 -1525.49015192516 -0.000004003602 -1525.49014888881 0.000003036355 -1525.49015493418 -0.000006045369 -1525.49015512736 -0.000000193181 -1525.49015513764 -0.000000010287 -1525.49015513800 -0.000000000360 -1525.49015513804 -0.000000000038 -1525.49015513809 -0.000000000047 -1525.49015514 18 1.521247753090e+03 -8.857830679976e+03 3.169636285020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.81028615e-01 -1.35601346e+00 -4.83795639e-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 16 8 8 8 8 7 6 6 6 6 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 0.015854592 -0.034443851 -0.094814072 -0.003705654 -0.008227158 -0.054911272 0.026865714 0.012859986 -0.077687161 -0.089845117 -0.105944850 0.119866214 0.059726421 0.171528781 0.058912533 -0.009280308 0.006555575 0.017752945 -0.012091219 0.011283915 0.007156915 -0.004815856 0.001415793 0.018429572 0.002596349 -0.005095989 -0.004223211 -0.009370325 0.007232270 -0.000720414 0.001426735 0.000045298 -0.003178881 -0.019676530 0.012011252 -0.002154658 -0.018207253 -0.019695957 0.065108229 0.000748184 0.000013100 -0.009980224 0.002649175 -0.003867649 -0.003381937 -0.010141318 0.014664178 0.003712606 -0.005015937 0.016064284 -0.017219339 0.008110789 -0.015459974 0.003591969 0.002746173 -0.012744785 0.017475889 0.049273491 -0.034615376 -0.028469863 -0.002415373 0.019720205 0.000706379 -0.017586425 -0.007187853 0.009272218 0.003750024 -0.003453597 -0.002348220 0.000549629 -0.000700983 0.000294046 0.001172362 -0.001093386 0.000260974 0.010199876 -0.007208419 -0.005977219 0.007860193 -0.000867956 -0.002222675 -0.000508550 0.000887358 -0.000889800 -0.004359964 -0.000257149 -0.007640598 0.001512894 -0.002804959 -0.000074426 0.001332132 -0.001737487 0.000559617 -0.000688304 -0.000003217 0.002132003 -0.005228926 -0.000215771 0.003351713 0.004971595 -0.000690562 -0.012945531 -0.001242717 0.000108479 0.004073649 0.003971047 -0.003805852 -0.005596323 0.000039701 -0.002260287 0.004635791 0.002190031 -0.003487575 -0.000412767 -0.001186098 -0.000303315 0.000912539 0.002415574 0.002658973 -0.000382391 0.003351429 0.002332546 -0.001829136 -0.000026091 -0.003269544 0.000177175 0.000802155 0.001458610 -0.003385803 0.003245865 0.001481275 0.000951617 -0.001970163 -0.002878379 0.001111325 0.171528781 0.027935857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1525.57491045477 -1525.57494572219 -0.000035267425 -1525.57494395986 0.000001762332 -1525.57494589535 -0.000001935485 -1525.57494592820 -0.000000032858 -1525.57494594844 -0.000000020231 -1525.57494595041 -0.000000001977 -1525.57494595049 -0.000000000075 -1525.57494595056 -0.000000000070 -1525.57494595054 0.000000000014 -1525.57494595 10 1.519004772111e+03 -8.682011547847e+03 3.083479105177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 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H H H H H H H H H H H 0.965634 -0.398974 -0.246539 -0.518831 -0.501596 -0.451927 -0.076122 -0.552351 0.236210 -0.526284 0.069507 -0.327214 0.110737 0.118480 0.234016 -0.424021 -0.361658 -0.255170 -0.224208 -0.045370 -0.246979 -0.204414 0.452711 -0.332704 -0.393193 -0.800850 0.214694 0.230216 0.253655 0.237285 0.245758 0.236135 0.228614 0.323471 0.246590 0.239628 0.227156 0.226125 0.285671 0.301438 0.245627 0.251947 0.238500 0.238885 0.229713 0.00000 7.50556669e-01 -1.51741485e+00 -3.50205395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9077 -3.8569 -0.8901 4.3940 -130.0488 -158.8722 -177.2698 -12.6984 -14.5184 -3.0584 25.3481 -3.4752 -21.8729 -12.6984 -14.5184 -3.0584 44.3883 -84.2085 -28.0418 4.1074 22.8400 -27.9017 19.6126 -75.1582 -42.3156 -13.2111 -4720.7979 -4385.0924 -2294.3080 29.2716 -333.6575 -124.5422 -328.5708 -345.4661 -146.6900 -1538.2876 -1267.6204 -1081.0355 -62.5828 -124.3267 56.0778 0 -1525.574946 7.364E-9 2.034E-5 18.8457039,-2.5837436,-16.2619603,-9.4409132,-10.7940621,-2.2738369 C01 [X(C20H19N1O4S1)] 0.7505567 -1.5174149 -0.3502054 @ 0.000002426 -0.000050422 0.000075854 -0.000033071 0.000006632 -0.000012777 0.000026590 0.000017665 -0.000074151 0.000023922 0.000040558 -0.000038628 0.000017231 0.000011028 -0.000005378 -0.000000181 -0.000001703 0.000002762 0.000005219 -0.000018106 0.000010429 0.000000412 0.000009037 -0.000024760 0.000008380 0.000012518 0.000037200 0.000011570 0.000011797 -0.000036281 -0.000002601 -0.000001473 -0.000063710 0.000012016 -0.000013152 -0.000015293 -0.000050150 -0.000034986 0.000139962 -0.000008725 0.000005151 0.000003790 0.000005113 -0.000000979 0.000001262 -0.000000560 -0.000005230 0.000002153 -0.000004259 -0.000001771 0.000002794 -0.000003774 0.000008976 -0.000001869 -0.000009195 0.000008167 0.000002810 -0.000005818 -0.000019697 -0.000007566 0.000013985 0.000008675 -0.000011154 0.000005856 0.000015118 -0.000011439 -0.000001742 -0.000006641 -0.000003237 -0.000013336 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AuxInfo=1/0/N:26,18,19,16,17,24,25,21,22,8,10,12,23,7,20,14,9,15,13,11,6,3,4,5,2,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:45SOO1O1O1NCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s7;s8;s7;s6s9;s2s7;s3s10s11;s9;s6s14;s14;s15;s16;s17s18;s1;s20;s20;;s21s23;s22s23;s23;s7;s8;s8;s10;s10;s12;s12;s6;s16;s17;s18;s19;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000282362 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H19NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.2832999999997 0 1 AuxInfo=1/0/N:26,18,19,16,17,24,25,21,22,8,10,12,23,7,20,14,9,15,13,11,6,3,4,5,2,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:45SOO1O1O1NCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s7;s8;s7;s6s9;s2s7;s3s10s11;s9;s6s14;s14;s15;s16;s17s18;s1;s20;s20;;s21s23;s22s23;s23;s7;s8;s8;s10;s10;s12;s12;s6;s16;s17;s18;s19;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23360.inp" -scrdir="/scratch/" chk=000282362-Freq.chk nprocshared=4 mem=3GB #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 000282362 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 32 16 16 16 16 14 12 12 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000351 0.000072 0.117103 0.025418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.593403e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2553.9527698270 306 712 306 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.2832999999997 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1.406452 2.476703 0.000000 6.463102 6.393397 6.691560 6.010445 8.040478 3.759251 6.755056 5.489994 4.244223 7.004717 4.629616 7.210217 6.063018 2.831861 2.413409 2.469601 1.408624 1.430376 0.000000 1.867106 2.815297 5.705089 2.889312 2.862669 4.700214 5.092223 4.923421 4.453318 5.682141 4.580969 4.190500 5.161294 4.489576 4.649952 4.959754 5.258459 5.504000 5.640775 0.000000 2.808211 3.597802 6.128910 4.115685 3.125606 5.506040 6.048616 6.116695 5.617157 6.442994 5.485282 5.000753 5.842464 5.715224 5.646825 6.278945 6.164456 6.722071 6.671028 1.405167 0.000000 2.819942 3.537998 5.842567 3.193554 4.110057 4.126103 5.392498 4.835967 4.071211 5.950765 4.313499 4.846580 5.242380 3.674623 3.728131 3.964480 4.087148 4.268277 4.326506 1.402189 2.478058 0.000000 4.660895 5.265970 6.779642 5.469278 5.424573 5.310299 7.389066 7.053934 6.097367 7.607468 5.886426 6.733366 6.612781 5.654346 5.140148 6.049900 5.079196 5.972287 5.508835 2.794011 2.467434 2.468454 0.000000 4.118462 4.776710 6.649308 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6.796964 7.804762 6.993154 7.953980 7.573331 3.402111 2.167198 3.934622 2.182444 1.096052 3.439796 2.751201 8.963894 9.122771 7.886742 8.190186 9.147368 7.387388 7.237139 6.547552 8.355176 6.986744 8.608822 7.994206 2.522922 5.028517 0.000000 4.984124 5.504896 6.804520 5.180878 6.208519 4.512709 7.097242 6.325769 5.209004 7.421243 5.283001 6.814001 6.403193 4.315069 3.815036 4.387590 3.385894 3.986373 3.471840 3.397124 3.932120 2.164353 2.183186 3.442164 1.095327 2.768775 8.125371 7.141200 6.136383 8.059948 8.151760 7.084479 7.597718 4.790958 5.149902 3.591993 4.536019 3.732866 5.026048 2.507301 4.350524 0.000000 6.657509 6.940845 7.477946 7.573574 7.320438 6.190761 8.958797 8.703840 7.565919 8.863740 7.045082 8.416749 7.645019 7.088760 6.198296 7.610213 5.882232 7.334680 6.502951 4.819178 4.205960 4.503564 2.175711 2.873059 3.283891 1.106039 10.049375 9.649607 8.715381 9.149669 9.719984 8.929264 8.820958 5.896239 8.430650 5.494771 7.989948 6.620939 4.985273 5.414122 2.815287 3.530572 0.000000 6.650267 7.394023 8.706004 7.421563 7.172329 7.223016 9.563293 9.208752 8.207600 9.737688 7.958250 8.865288 8.674783 7.628895 6.985207 7.877284 6.610461 7.526521 6.899797 4.820701 4.199049 4.512245 2.176394 2.860422 3.294287 1.105820 10.609189 10.178359 9.005909 10.058302 10.643920 9.176952 9.337581 7.135584 8.561481 6.415898 7.985181 6.934516 4.969618 5.423146 2.790817 3.549245 1.778040 0.000000 6.670779 7.172254 8.008818 7.223834 7.559196 6.102410 9.031886 8.477699 7.298205 9.128997 7.046442 8.609457 7.943606 6.519622 5.710211 6.735844 5.101174 6.205906 5.382083 4.831520 4.646464 4.071636 2.180117 3.471408 2.660699 1.102696 10.107391 9.344282 8.374189 9.602902 9.915036 8.986992 9.209923 6.007287 7.550089 4.804906 6.697295 5.316728 5.622965 4.766651 3.822902 2.412582 1.785508 1.785082 0.000000 C20H19NO4S 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 0 350.2832999999997 AuxInfo=1/0/N:26,18,19,16,17,24,25,21,22,8,10,12,23,7,20,14,9,15,13,11,6,3,4,5,2,1/E:(6,7)(8,9)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1,24.1/rA:45SOO1O1O1NCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s7;s8;s7;s6s9;s2s7;s3s10s11;s9;s6s14;s14;s15;s16;s17s18;s1;s20;s20;;s21s23;s22s23;s23;s7;s8;s8;s10;s10;s12;s12;s6;s16;s17;s18;s19;s21;s22;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2165011 0.1909477 0.1413295 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= 19701 NPrTT= 100283 LenC2= 17324 LenP2D= 53565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 5.55D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 297 297 297 297 297 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1524.81691290909 -1524.12577361274 0.691139296351 -1523.57957351383 0.546200098917 -1525.04275321543 -1.463179701607 -1525.16395504738 -0.121201831950 -1525.53053536647 -0.366580319082 -1525.55884079410 -0.028305427639 -1525.57122538270 -0.012384588600 -1525.57452398677 -0.003298604068 -1525.57477980354 -0.000255816770 -1525.57487990794 -0.000100104398 -1525.57492407099 -0.000044163049 -1525.57493248472 -0.000008413727 -1525.57483635583 0.000096128888 -1525.57484396561 -0.000007609779 -1525.57483989985 0.000004065756 -1525.57484463498 -0.000004735126 -1525.57484487703 -0.000000242049 -1525.57484488816 -0.000000011130 -1525.57484488889 -0.000000000732 -1525.57484488950 -0.000000000608 -1525.57484488951 -0.000000000018 -1525.57484488969 -0.000000000172 -1525.57484489 23 1.519005504770e+03 -8.682012813572e+03 3.083479694086e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 7.86D+02 1.75D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 4.37D+02 3.71D+00. 135 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 1.83D+00 1.82D-01. 135 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 1.19D-03 2.14D-03. 107 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 2.77D-07 3.37D-05. 14 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 2.56D-11 5.86D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 8.19D-15 6.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 664 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.193 57.487 256.877 7.283 -25.545 241.235 490.918 124.550 537.140 5.457 -98.245 639.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11162.500S 2018-04-25T02:02:21.000+02:00 -88.30985 -18.79766 -18.78074 -18.77952 -18.74524 -14.04770 -9.98323 -9.96887 -9.95568 -9.95306 -9.94591 -9.94144 -9.93927 -9.93845 -9.93206 -9.93043 -9.92748 -9.91826 -9.91818 -9.91634 -9.91562 -9.91376 -9.91168 -9.91149 -9.90970 -9.90825 -7.90070 -5.92040 -5.91909 -5.91792 -0.99452 -0.93965 -0.91404 -0.90501 -0.89290 -0.81460 -0.77464 -0.76644 -0.74130 -0.71932 -0.70671 -0.68547 -0.67840 -0.66878 -0.65875 -0.62996 -0.60725 -0.58807 -0.58011 -0.55491 -0.54709 -0.53750 -0.51802 -0.49808 -0.49270 -0.47802 -0.46561 -0.44869 -0.44523 -0.43564 -0.43501 -0.42487 -0.41103 -0.40861 -0.40562 -0.40346 -0.39792 -0.39503 -0.39379 -0.38793 -0.38204 -0.37486 -0.36386 -0.36099 -0.35876 -0.34827 -0.34354 -0.33947 -0.33427 -0.32783 -0.32675 -0.32022 -0.31144 -0.30241 -0.29991 -0.29231 -0.26575 -0.26330 -0.26183 -0.25785 -0.25276 -0.25083 -0.24761 -0.23316 -0.21212 -0.19770 -0.19103 -0.11973 -0.08984 -0.08292 -0.06514 -0.03534 -0.03225 -0.01884 0.00283 0.01121 0.04757 0.06138 0.06797 0.07171 0.07872 0.08163 0.09194 0.09676 0.10223 0.11082 0.11521 0.11827 0.12131 0.12255 0.12695 0.12903 0.13154 0.13657 0.13914 0.14380 0.15602 0.15728 0.16210 0.16328 0.16759 0.17851 0.18052 0.18902 0.19139 0.20031 0.20357 0.21088 0.21802 0.21910 0.22939 0.23291 0.24128 0.24805 0.26208 0.26451 0.26543 0.27216 0.27907 0.28158 0.28868 0.29277 0.29998 0.30513 0.31072 0.31252 0.31771 0.32263 0.32644 0.33397 0.33841 0.34453 0.34892 0.35043 0.35696 0.36078 0.36429 0.36625 0.36859 0.37064 0.37396 0.38292 0.38384 0.39444 0.39752 0.40032 0.40239 0.40490 0.40918 0.42160 0.42578 0.44025 0.44420 0.45365 0.45640 0.46308 0.46738 0.47172 0.47628 0.48976 0.49846 0.50196 0.51229 0.51987 0.53014 0.54031 0.54764 0.55745 0.56955 0.57393 0.58619 0.59161 0.59506 0.60198 0.60365 0.61045 0.61265 0.63326 0.64031 0.64946 0.65593 0.66645 0.67849 0.69597 0.71400 0.72468 0.73085 0.73563 0.75509 0.76491 0.77343 0.78506 0.79362 0.80899 0.81368 0.81800 0.84078 0.85203 0.87463 0.87675 0.88541 0.90100 0.91063 0.91562 0.93026 0.93753 0.94719 0.95253 0.97673 0.99118 0.99636 1.00012 1.01245 1.01510 1.02592 1.02781 1.04928 1.05690 1.08082 1.08376 1.09876 1.11721 1.12259 1.13023 1.13881 1.14726 1.15466 1.17797 1.18941 1.21000 1.24516 1.25046 1.27662 1.29032 1.30930 1.32921 1.35807 1.37224 1.40022 1.43907 1.47307 1.47737 1.50965 1.52465 1.70570 1.71858 5.04990 5.11557 5.15963 7.34526 22.27238 22.30189 22.47251 22.50147 22.51025 22.54564 22.56062 22.57377 22.59807 22.61054 22.62165 22.64042 22.64483 22.66908 22.67667 22.68197 22.70060 22.75153 22.76768 22.82171 31.52780 41.41062 41.41576 41.49582 41.56752 191.58322 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 S O O O O N C C C C 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 0.966021 -0.399105 -0.246604 -0.519038 -0.501633 -0.451910 -0.075912 -0.552466 0.236482 -0.526485 0.069488 -0.327313 0.110913 0.118462 0.233760 -0.423930 -0.361474 -0.255200 -0.224168 -0.045492 -0.247113 -0.203915 0.452872 -0.332736 -0.393452 -0.800966 0.214660 0.230180 0.253613 0.237279 0.245754 0.236152 0.228618 0.323479 0.246554 0.239614 0.227173 0.226121 0.285712 0.301214 0.245615 0.252053 0.238504 0.238900 0.229723 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O O N C C C C C C C C C C C C C C C C C C C C 0.966021 -0.399105 -0.246604 -0.519038 -0.501633 -0.128431 0.138748 -0.068673 0.236482 -0.043452 0.069488 0.137458 0.110913 0.118462 0.233760 -0.177375 -0.121860 -0.028027 0.001952 -0.045492 0.038598 0.097298 0.452872 -0.087122 -0.141399 -0.093840 0.00000 1.00244540e+00 1.39612503e+00 1.87778990e-01 2.78193311e+02 5.74865963e+01 2.56877460e+02 7.28266377e+00 -2.55454927e+01 2.41234688e+02 -13.6039 -10.3966 -4.9893 -0.0016 -0.0015 -0.0014 7.3430 18.0866 22.3471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.3090 17.9501 22.2811 26.6859 41.9331 50.0468 57.2036 93.6858 98.2539 124.5525 127.7750 141.5262 159.4107 181.6100 199.5043 230.1069 249.6609 260.8720 294.9912 303.1593 315.3454 321.7393 350.3642 371.7451 382.8495 395.5181 406.8278 421.2479 439.8843 469.4413 479.0952 503.3533 522.5414 543.6237 559.6499 578.3726 584.9552 595.9658 600.4179 620.2679 626.4045 676.9565 688.9494 703.0325 757.0915 760.3572 778.3835 781.7258 810.0125 825.3261 832.0578 841.2102 846.8784 856.6053 881.1309 900.4032 913.9751 938.3496 943.2912 948.7511 960.2343 964.2681 977.0806 984.3792 985.8510 995.4780 1008.2604 1038.5866 1049.7779 1051.9720 1057.5453 1108.2024 1121.6583 1125.0607 1165.4492 1173.1925 1185.0438 1187.6923 1197.5185 1218.1206 1219.1032 1241.4604 1244.8778 1279.9081 1298.1522 1315.6867 1320.5688 1331.1066 1346.3891 1370.9777 1381.0581 1381.8431 1392.1694 1400.0200 1406.1925 1433.0811 1448.2033 1454.7788 1458.2123 1469.6020 1470.1299 1471.3996 1475.0666 1486.2211 1551.6336 1576.1288 1592.4915 1595.3612 1597.9521 1627.8076 2955.3342 2966.6903 2973.3690 2982.8168 2987.4153 3014.0289 3044.4307 3055.6553 3061.9006 3093.4968 3126.9855 3137.2485 3137.4138 3145.4660 3149.3516 3165.3160 3166.9486 3170.7404 3596.4257 5.5116 5.4801 1.4512 2.4614 5.2291 4.3648 6.1117 4.7423 5.4312 5.9879 7.2104 3.8148 4.6716 4.3417 5.0675 7.9468 5.6492 5.4905 4.3731 4.8662 5.2081 3.6861 5.2369 2.5695 3.9838 4.2686 2.8708 3.3750 3.6065 6.8554 4.2065 4.8460 4.4969 4.3361 4.5831 4.7337 4.1676 6.1634 1.1068 6.9578 5.9640 5.2301 5.3955 3.3371 1.5844 2.7259 4.9241 4.0172 4.1032 2.3777 2.5017 4.5722 1.3101 1.4214 1.8651 4.0722 5.2116 1.9320 1.6574 10.1347 2.4102 1.3203 1.3045 1.3883 1.9542 2.6738 2.0878 2.8762 1.5901 2.4887 2.4166 1.8844 1.2888 1.6737 1.1673 1.1227 1.4640 1.7500 1.1408 2.5657 1.2986 1.5653 2.0139 1.4906 1.2623 1.6737 1.5634 2.1723 1.7331 1.4075 2.1598 3.1610 3.0458 1.3307 2.9632 1.0963 1.1226 3.9333 1.3312 1.0681 2.9825 2.3100 1.1217 3.2916 7.6898 6.0994 6.4925 6.4662 9.2130 7.4131 1.0667 1.0662 1.0615 1.0376 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