Gaussian 09 GINC-KIMIK2119 CBGUSER 000157397 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.2115999999998 0 1 AuxInfo=1/0/N:24,15,16,19,22,12,23,9,8,14,18,11,17,21,10,13,5,20,7,6,3,4,1,2/E:(2,3)/CRV:7.3,11.3,13.3,14.3,16.3,18.3,21.1,22.1/rA:54OOO1O1CCCCCCCCC3CCCC3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7s8;s2s5;s6;s7;s3s7;s10;s11;s11;s14;s13s17;s17;s2s4;s20;s21;s21;s23;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s14;s14;s1;s15;s15;s15;s16;s16;s16;s18;s19;s19;s19;s22;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16581.inp" -scrdir="/scratch/" chk=000157397.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000157397 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 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 21 21 22 22 22 23 23 24 24 24 6 37 10 20 13 20 6 7 10 25 8 11 9 12 13 9 26 27 28 29 14 30 15 16 31 32 33 34 18 17 35 36 38 39 40 41 42 43 18 19 44 45 46 47 21 22 23 48 49 50 24 51 52 53 54 1.427 0.9721 1.4289 1.362 1.2339 1.2228 1.5561 1.5481 1.5385 1.0938 1.5402 1.5291 1.5423 1.5372 1.538 1.5276 1.0978 1.0926 1.0984 1.0958 1.5354 1.0974 1.5257 1.5259 1.0963 1.0968 1.0935 1.0922 1.4899 1.5084 1.094 1.0968 1.0937 1.0964 1.0947 1.0919 1.0973 1.094 1.3437 1.5038 1.087 1.0948 1.0952 1.0948 1.4945 1.4999 1.3458 1.0929 1.0957 1.0948 1.496 1.089 1.0949 1.092 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 6 10 6 6 6 7 7 10 1 1 1 5 5 8 5 5 5 9 9 12 6 6 6 9 9 26 7 7 7 8 8 28 2 2 2 5 5 14 6 6 6 15 15 16 7 7 7 32 32 33 3 3 7 10 10 10 17 17 35 11 11 11 38 38 39 11 11 11 41 41 42 14 14 18 13 13 17 17 17 17 45 45 46 2 2 4 20 20 22 21 21 21 48 48 49 21 21 24 23 23 23 52 52 53 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 37 20 7 10 25 10 25 25 5 8 11 8 11 11 9 12 13 12 13 13 9 26 27 26 27 27 8 28 29 28 29 29 5 14 30 14 30 30 15 16 31 16 31 31 32 33 34 33 34 34 7 18 18 17 35 36 35 36 36 38 39 40 39 40 40 41 42 43 42 43 43 18 19 19 17 44 44 45 46 47 46 47 47 4 21 21 22 23 23 48 49 50 49 50 50 24 51 51 52 53 54 53 54 54 108.2553 115.7385 105.1329 116.0726 107.8449 114.599 106.276 106.3704 111.5977 107.6796 107.9246 105.0317 113.3081 111.1801 100.3587 115.3619 114.0794 109.7557 107.9592 108.7779 106.3254 110.2745 116.1929 108.9502 109.1213 105.8433 105.9912 110.4837 112.9401 109.281 111.4157 106.7351 109.2965 108.4723 107.4068 114.819 109.2388 107.349 110.4583 110.4631 110.0229 110.7168 106.4176 108.6662 110.6556 112.5693 112.4298 107.0043 106.1987 107.6257 120.943 117.7557 121.2538 115.1765 113.6454 108.9325 108.3893 106.702 103.09 113.1626 109.9 111.9712 106.712 108.1434 106.6117 114.8223 109.6033 112.0366 106.3577 108.454 104.9613 123.8849 115.5841 120.4744 125.3861 114.4628 120.142 110.384 112.3299 110.1461 107.6773 108.6098 107.5667 125.8472 109.4908 124.6615 118.3287 115.8668 125.7854 112.9017 110.376 110.32 106.4057 108.3278 108.3327 127.2358 119.213 113.5379 109.421 113.5667 109.8377 107.2939 108.1087 108.4484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 37 37 37 20 20 20 10 10 7 7 7 10 10 10 25 25 25 6 6 6 10 10 10 25 25 25 6 6 6 7 7 7 25 25 25 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 8 8 8 5 5 5 12 12 12 13 13 13 5 5 5 9 9 9 13 13 13 5 5 9 9 12 12 6 6 6 26 26 26 27 27 27 2 2 2 5 5 5 30 30 30 6 6 6 16 16 16 31 31 31 6 6 6 15 15 15 31 31 31 3 3 7 7 10 10 35 35 36 36 14 14 19 19 14 14 14 18 18 18 2 2 4 4 20 20 20 23 23 23 20 20 22 22 21 21 21 51 51 51 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 6 6 6 10 10 10 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 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 18 18 18 18 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 24 5 8 11 5 14 30 4 21 1 8 11 1 8 11 1 8 11 9 12 13 9 12 13 9 12 13 2 14 30 2 14 30 2 14 30 9 26 27 9 26 27 9 26 27 15 16 31 15 16 31 15 16 31 8 28 29 8 28 29 8 28 29 32 33 34 32 33 34 32 33 34 3 18 3 18 3 18 7 28 29 7 28 29 7 28 29 17 35 36 17 35 36 17 35 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 44 17 44 18 19 18 19 18 19 13 44 13 44 45 46 47 45 46 47 22 23 22 23 48 49 50 48 49 50 24 51 24 51 52 53 54 52 53 54 -72.2808 172.9509 52.841 -178.9789 55.1574 -60.5776 29.997 -149.7432 -90.6241 25.7678 147.3044 37.1388 153.5308 -84.9327 156.2926 -87.3154 34.2211 -39.6361 78.1976 -154.7875 -168.2855 -50.4518 76.5632 74.5475 -167.6188 -40.6039 67.1021 -170.7714 -50.1497 -169.9652 -47.8388 72.783 -52.8521 69.2743 -170.1039 117.9948 0.0294 -120.3723 -1.0582 -119.0236 120.5747 -123.9754 118.0591 -2.3426 56.4627 179.2961 -60.7322 -179.4399 -56.6064 63.3652 -61.4188 61.4146 -178.6137 39.2591 -79.0178 161.5176 -82.6324 159.0907 39.6262 158.9456 40.6687 -78.7959 -171.4978 -51.8188 69.9378 -59.0601 60.6189 -177.6245 58.8542 178.5332 -59.7102 164.934 -12.5054 54.3312 -123.1082 -64.7142 117.8464 -24.2167 94.8554 -147.4417 94.6214 -146.3064 -28.6035 -150.2564 -31.1843 86.5186 86.6228 -39.2752 -153.578 -35.9488 -161.8468 83.8504 -157.6047 76.4973 -37.8055 65.1378 -175.6854 -57.398 -57.5475 61.6293 179.9167 -175.4625 -56.2857 62.0017 -48.0723 -167.6844 76.224 74.6102 -45.0018 -161.0935 -168.8565 71.5314 -44.5602 145.6838 -33.2116 -36.7979 144.3067 66.5835 -116.1512 -164.8593 12.406 -54.4372 122.8281 -3.704 175.1334 179.158 -2.0047 -59.0564 -179.2433 60.8738 118.3096 -1.8773 -121.7602 -31.7423 149.7516 148.5137 -29.9924 -159.9336 -40.988 78.7038 18.4093 137.3549 -102.9533 -179.1744 -0.5913 2.4467 -178.9703 127.7816 7.935 -113.6923 -50.8694 -170.716 67.6566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 324 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18767 LenP2D= 58484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.38D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00138 0.00233 0.00321 0.00372 0.00426 0.00547 0.00663 0.00718 0.00740 0.00795 0.01130 0.01250 0.01279 0.01421 0.01428 0.01630 0.01732 0.01936 0.02329 0.02592 0.02800 0.03182 0.03506 0.03637 0.03776 0.03937 0.04108 0.04475 0.04731 0.04990 0.05014 0.05057 0.05172 0.05302 0.05347 0.05352 0.05522 0.05619 0.05649 0.05669 0.05729 0.05925 0.06129 0.06350 0.06553 0.06781 0.06898 0.06976 0.07010 0.07019 0.07106 0.07313 0.07331 0.07404 0.07459 0.08205 0.08247 0.09629 0.09915 0.10359 0.11472 0.13653 0.14758 0.15353 0.15670 0.15773 0.15905 0.15933 0.15977 0.15991 0.15999 0.16000 0.16001 0.16002 0.16006 0.16015 0.16021 0.16027 0.16039 0.16064 0.16119 0.16142 0.16153 0.16462 0.17286 0.17741 0.17959 0.18765 0.19837 0.21249 0.21971 0.22223 0.24180 0.24318 0.24875 0.25017 0.25046 0.25302 0.25865 0.26582 0.26955 0.27746 0.28161 0.28457 0.29139 0.29408 0.29857 0.30097 0.30221 0.30702 0.31599 0.32131 0.32153 0.32615 0.33017 0.33324 0.33883 0.33959 0.33997 0.34037 0.34056 0.34105 0.34121 0.34163 0.34180 0.34227 0.34237 0.34259 0.34266 0.34300 0.34313 0.34343 0.34373 0.34390 0.34437 0.34501 0.34537 0.34563 0.34589 0.34684 0.34796 0.34953 0.35135 0.35187 0.35586 0.38016 0.40302 0.42050 0.51349 0.53547 0.54329 0.56340 0.65022 0.86848 0.92738 RFO step: Lambda=-1.42613529D-08. 1 2 3 0.00107581 0.00000137 0.00000000 0.00000126 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 R49 R50 R51 R52 R53 R54 R55 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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 2.79464 1.89667 2.87092 2.62759 2.40364 2.39564 3.00889 2.97070 2.90310 2.09258 2.94678 2.97179 2.95585 2.94576 2.92365 2.91477 2.08449 2.08430 2.09234 2.08221 2.92203 2.08822 2.92763 2.92775 2.09585 2.08629 2.08403 2.08732 2.80864 2.87914 2.08763 2.08876 2.09026 2.09000 2.08375 2.09026 2.08970 2.08758 2.59004 2.85933 2.07649 2.09425 2.08395 2.09448 2.82345 2.86256 2.58949 2.08181 2.08767 2.08875 2.84120 2.07911 2.09357 2.08185 2.09353 1.90951 2.07109 1.83953 2.01452 1.88604 2.00724 1.84963 1.85774 1.92576 1.83802 1.91449 1.82584 1.97969 1.97350 1.75846 2.00272 1.98695 1.89734 1.89688 1.91167 1.86346 1.87126 1.96336 1.94400 1.95250 1.86873 1.82054 1.90816 1.94704 1.93102 1.98503 1.87186 1.90667 1.81494 1.87324 2.01632 1.93526 1.90886 1.94191 1.98473 1.87297 1.91759 1.87030 1.87086 1.89814 1.92504 1.97835 1.91107 1.87124 1.87860 2.07921 2.07381 2.12852 2.03478 1.87037 1.87679 1.91788 1.90218 1.85318 1.94248 1.92411 1.94053 1.87805 1.87898 1.89770 1.94374 1.91445 1.97049 1.87285 1.88549 1.87292 2.14369 2.02471 2.11291 2.22264 1.97836 2.07902 1.93886 1.96064 1.91873 1.88956 1.85726 1.89532 2.14042 1.95123 2.19148 2.06085 2.02326 2.19907 1.95025 1.93613 1.93535 1.89124 1.88940 1.85825 2.23215 2.02564 2.02539 1.92285 1.98442 1.92268 1.88859 1.85164 1.88846 -1.25921 3.06291 0.93404 -1.81374 2.30746 0.28577 0.13665 -3.01550 -1.64100 0.32790 2.48630 0.59392 2.56281 -1.56196 2.67066 -1.64363 0.51478 -0.65277 1.38150 -2.67963 -2.89205 -0.85778 1.36428 1.34416 -2.90475 -0.68270 1.34811 -2.89703 -0.71294 -2.78659 -0.74854 1.43555 -0.74421 1.29384 -2.80525 2.16682 0.08162 -1.96819 0.13622 -1.94898 2.28440 -2.02616 2.17183 0.12202 0.89460 3.07106 -1.14623 3.05664 -1.05009 1.01580 -1.15115 1.02531 3.09119 0.73940 -1.32633 2.88942 -1.37146 2.84600 0.77857 2.83215 0.76642 -1.30101 -2.98055 -0.88456 1.22318 -1.02750 1.06848 -3.10697 1.04279 3.13878 -1.03667 2.70893 -0.37011 0.76474 -2.31430 -1.30584 1.89830 -0.55357 1.49646 -2.67870 1.48392 -2.74923 -0.64121 -2.70850 -0.65846 1.44956 1.40089 -0.75547 -2.74151 -0.68817 -2.84453 1.45262 -2.88581 1.24102 -0.74502 1.19546 -3.00515 -0.89918 -1.01827 1.06430 -3.11292 -3.04525 -0.96268 1.14328 -1.06009 -3.13073 1.06470 1.12936 -0.94128 -3.02903 -3.12719 1.08535 -1.00240 2.67841 -0.37614 -0.52554 2.70309 1.11535 -2.09144 -3.03616 0.04024 -1.01218 2.06422 -0.03475 3.01536 -3.10793 -0.05783 -1.00901 -3.12851 1.04205 2.06863 -0.05087 -2.16349 0.02876 -3.11034 -3.12377 0.02032 -3.13533 -1.02282 1.03824 0.00349 2.11600 -2.10612 -3.14000 -0.00101 0.00431 -3.13988 2.11997 -0.00331 -2.12629 -1.01903 3.14088 1.01790 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00024 0.00020 0.00027 0.00027 0.00022 0.00053 0.00053 0.00049 -0.00102 -0.00113 -0.00111 -0.00106 -0.00118 -0.00115 -0.00121 -0.00132 -0.00130 0.00026 0.00025 0.00021 0.00029 0.00028 0.00023 0.00029 0.00028 0.00023 0.00003 0.00004 0.00004 -0.00003 -0.00002 -0.00002 -0.00005 -0.00004 -0.00004 0.00028 0.00039 0.00029 0.00041 0.00034 0.00045 -0.00032 -0.00029 -0.00024 -0.00030 -0.00027 -0.00022 -0.00022 -0.00019 -0.00014 -0.00016 -0.00012 -0.00015 -0.00009 -0.00005 -0.00008 -0.00018 -0.00013 -0.00017 -0.00194 -0.00191 -0.00193 -0.00187 -0.00185 -0.00186 -0.00189 -0.00187 -0.00188 -0.00265 -0.00261 -0.00270 -0.00270 -0.00266 -0.00275 -0.00266 -0.00262 -0.00271 -0.00022 -0.00028 -0.00033 -0.00040 0.00035 0.00043 0.00032 0.00039 0.00037 0.00045 -0.00009 -0.00003 -0.00017 -0.00011 -0.00015 -0.00016 -0.00016 -0.00007 -0.00009 -0.00009 -0.00019 -0.00015 -0.00007 -0.00002 -0.00144 -0.00143 -0.00142 -0.00149 -0.00148 -0.00147 -0.00001 -0.00006 0.00004 -0.00002 -0.00101 -0.00100 -0.00101 -0.00096 -0.00094 -0.00095 2.79444 1.89662 2.87107 2.62750 2.40361 2.39566 3.00900 2.97067 2.90310 2.09260 2.94677 2.97179 2.95589 2.94577 2.92370 2.91481 2.08448 2.08430 2.09232 2.08221 2.92205 2.08823 2.92762 2.92768 2.09588 2.08629 2.08402 2.08732 2.80867 2.87917 2.08763 2.08875 2.09027 2.09002 2.08374 2.09028 2.08970 2.08756 2.59003 2.85932 2.07649 2.09426 2.08395 2.09448 2.82350 2.86256 2.58951 2.08180 2.08768 2.08874 2.84121 2.07910 2.09358 2.08185 2.09351 1.90955 2.07113 1.83947 2.01452 1.88611 2.00722 1.84970 1.85768 1.92571 1.83807 1.91472 1.82587 1.97948 1.97347 1.75844 2.00272 1.98699 1.89730 1.89687 1.91170 1.86338 1.87130 1.96331 1.94402 1.95252 1.86877 1.82048 1.90822 1.94701 1.93103 1.98503 1.87189 1.90672 1.81483 1.87322 2.01620 1.93531 1.90898 1.94193 1.98472 1.87297 1.91750 1.87036 1.87089 1.89813 1.92500 1.97834 1.91110 1.87123 1.87863 2.07921 2.07387 2.12844 2.03469 1.87039 1.87679 1.91788 1.90223 1.85320 1.94247 1.92407 1.94067 1.87809 1.87890 1.89764 1.94371 1.91447 1.97055 1.87282 1.88544 1.87295 2.14364 2.02470 2.11297 2.22255 1.97839 2.07909 1.93888 1.96064 1.91868 1.88956 1.85726 1.89534 2.14047 1.95122 2.19144 2.06086 2.02326 2.19906 1.95024 1.93615 1.93533 1.89123 1.88940 1.85826 2.23214 2.02562 2.02542 1.92285 1.98442 1.92269 1.88859 1.85164 1.88847 -1.25919 3.06289 0.93391 -1.81340 2.30797 0.28619 0.13639 -3.01565 -1.64116 0.32778 2.48603 0.59370 2.56264 -1.56229 2.67041 -1.64384 0.51442 -0.65284 1.38137 -2.67969 -2.89207 -0.85787 1.36427 1.34418 -2.90480 -0.68267 1.34824 -2.89707 -0.71285 -2.78654 -0.74865 1.43556 -0.74412 1.29376 -2.80521 2.16706 0.08186 -1.96799 0.13649 -1.94871 2.28462 -2.02563 2.17236 0.12250 0.89358 3.06993 -1.14734 3.05557 -1.05126 1.01465 -1.15237 1.02398 3.08990 0.73966 -1.32608 2.88963 -1.37117 2.84628 0.77881 2.83243 0.76669 -1.30078 -2.98052 -0.88452 1.22322 -1.02754 1.06846 -3.10698 1.04274 3.13874 -1.03671 2.70921 -0.36972 0.76504 -2.31389 -1.30550 1.89875 -0.55389 1.49618 -2.67893 1.48362 -2.74950 -0.64142 -2.70872 -0.65865 1.44942 1.40073 -0.75558 -2.74166 -0.68826 -2.84457 1.45254 -2.88599 1.24089 -0.74519 1.19352 -3.00706 -0.90111 -1.02014 1.06246 -3.11478 -3.04715 -0.96455 1.14140 -1.06274 -3.13334 1.06200 1.12666 -0.94394 -3.03178 -3.12985 1.08274 -1.00511 2.67819 -0.37642 -0.52588 2.70269 1.11570 -2.09101 -3.03584 0.04064 -1.01181 2.06467 -0.03484 3.01533 -3.10811 -0.05794 -1.00915 -3.12867 1.04189 2.06856 -0.05096 -2.16359 0.02857 -3.11049 -3.12384 0.02029 -3.13676 -1.02426 1.03682 0.00200 2.11451 -2.10759 -3.14001 -0.00107 0.00435 -3.13989 2.11895 -0.00431 -2.12730 -1.01999 3.13993 1.01694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.009942 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.222962e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 21 21 22 22 22 23 23 24 24 24 6 37 10 20 13 20 6 7 10 25 8 11 9 12 13 9 26 27 28 29 14 30 15 16 31 32 33 34 18 17 35 36 38 39 40 41 42 43 18 19 44 45 46 47 21 22 23 48 49 50 24 51 52 53 54 1.4789 1.0037 1.5192 1.3905 1.272 1.2677 1.5922 1.572 1.5363 1.1073 1.5594 1.5726 1.5642 1.5588 1.5471 1.5424 1.1031 1.103 1.1072 1.1019 1.5463 1.105 1.5492 1.5493 1.1091 1.104 1.1028 1.1046 1.4863 1.5236 1.1047 1.1053 1.1061 1.106 1.1027 1.1061 1.1058 1.1047 1.3706 1.5131 1.0988 1.1082 1.1028 1.1084 1.4941 1.5148 1.3703 1.1016 1.1047 1.1053 1.5035 1.1002 1.1079 1.1017 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 6 10 6 6 6 7 7 10 1 1 1 5 5 8 5 5 5 9 9 12 6 6 6 9 9 26 7 7 7 8 8 28 2 2 2 5 5 14 6 6 6 15 15 16 7 7 7 32 32 33 3 3 7 10 10 10 17 17 35 11 11 11 38 38 39 11 11 11 41 41 42 14 14 18 13 13 17 17 17 17 45 45 46 2 2 4 20 20 22 21 21 21 48 48 49 21 21 24 23 23 23 52 52 53 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 37 20 7 10 25 10 25 25 5 8 11 8 11 11 9 12 13 12 13 13 9 26 27 26 27 27 8 28 29 28 29 29 5 14 30 14 30 30 15 16 31 16 31 31 32 33 34 33 34 34 7 18 18 17 35 36 35 36 36 38 39 40 39 40 40 41 42 43 42 43 43 18 19 19 17 44 44 45 46 47 46 47 47 4 21 21 22 23 23 48 49 50 49 50 50 24 51 51 52 53 54 53 54 54 109.4066 118.6649 105.397 115.4234 108.0622 115.0061 105.9762 106.4409 110.3378 105.3109 109.6922 104.6132 113.4277 113.0734 100.7526 114.7472 113.8438 108.7096 108.6832 109.5306 106.7681 107.2153 112.4922 111.3831 111.8698 107.0703 104.3094 109.3297 111.5571 110.6392 113.7336 107.2499 109.2439 103.9884 107.3288 115.5267 110.8823 109.3695 111.263 113.7166 107.3134 109.8698 107.1601 107.1923 108.7554 110.2966 113.3509 109.4962 107.2139 107.6359 119.1297 118.8205 121.955 116.5841 107.1641 107.532 109.8866 108.9872 106.1791 111.296 110.2432 111.1841 107.6041 107.6574 108.7305 111.3683 109.6897 112.9007 107.3064 108.0306 107.3104 122.8245 116.0071 121.061 127.3477 113.3519 119.119 111.0885 112.3361 109.9349 108.264 106.4131 108.5936 122.6371 111.7972 125.5626 118.0781 115.9241 125.9976 111.741 110.932 110.8874 108.36 108.2544 106.47 127.8929 116.0607 116.0463 110.1712 113.6992 110.1613 108.2084 106.0913 108.2008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 37 37 37 20 20 20 10 10 7 7 7 10 10 10 25 25 25 6 6 6 10 10 10 25 25 25 6 6 6 7 7 7 25 25 25 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 8 8 8 5 5 5 12 12 12 13 13 13 5 5 5 9 9 9 13 13 13 5 5 9 9 12 12 6 6 6 26 26 26 27 27 27 2 2 2 5 5 5 30 30 30 6 6 6 16 16 16 31 31 31 6 6 6 15 15 15 31 31 31 3 3 7 7 10 10 35 35 36 36 14 14 19 19 14 14 14 18 18 18 2 2 4 4 20 20 20 23 23 23 20 20 22 22 21 21 21 51 51 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 6 6 6 10 10 10 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 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 18 18 18 18 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 24 5 8 11 5 14 30 4 21 1 8 11 1 8 11 1 8 11 9 12 13 9 12 13 9 12 13 2 14 30 2 14 30 2 14 30 9 26 27 9 26 27 9 26 27 15 16 31 15 16 31 15 16 31 8 28 29 8 28 29 8 28 29 32 33 34 32 33 34 32 33 34 3 18 3 18 3 18 7 28 29 7 28 29 7 28 29 17 35 36 17 35 36 17 35 36 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 17 44 17 44 18 19 18 19 18 19 13 44 13 44 45 46 47 45 46 47 22 23 22 23 48 49 50 48 49 50 24 51 24 51 52 53 54 52 53 -72.1472 175.4916 53.5163 -103.9194 132.2079 16.3734 7.8295 -172.7756 -94.0224 18.787 142.4547 34.0289 146.8383 -89.494 153.0173 -94.1733 29.4944 -37.4009 79.1541 -153.5314 -165.7021 -49.1471 78.1674 77.0149 -166.4301 -39.1156 77.2407 -165.9875 -40.8484 -159.6597 -42.8879 82.2511 -42.64 74.1318 -160.7292 124.1495 4.6765 -112.7691 7.8048 -111.6681 130.8863 -116.0905 124.4366 6.991 51.257 175.959 -65.6743 175.1325 -60.1655 58.2011 -65.9563 58.7457 177.1123 42.3643 -75.9932 165.5518 -78.5786 163.0639 44.6089 162.27 43.9125 -74.5425 -170.7727 -50.6816 70.0829 -58.8717 61.2194 -178.0161 59.7476 179.8387 -59.3968 155.2105 -21.2058 43.8166 -132.5997 -74.819 108.7647 -31.7173 85.7411 -153.478 85.0223 -157.5193 -36.7384 -155.1854 -37.7271 83.0539 80.2648 -43.2852 -157.0767 -39.4293 -162.9793 83.2292 -165.3448 71.1052 -42.6864 68.495 -172.1823 -51.5195 -58.3425 60.9801 -178.357 -174.4802 -55.1575 65.5053 -60.7388 -179.3777 61.0031 64.7078 -53.9312 -173.5504 -179.1749 62.1862 -57.4331 153.4617 -21.5512 -30.1113 154.8758 63.9046 -119.8308 -173.9589 2.3058 -57.9938 118.2708 -1.9909 172.7675 -178.0715 -3.3132 -57.8119 -179.2504 59.7051 118.5239 -2.9146 -123.9591 1.6476 -178.2094 -178.9788 1.1641 -179.6411 -58.6034 59.487 0.2 121.2376 -120.672 -179.9088 -0.0577 0.2471 -179.9018 121.4651 -0.1899 -121.8277 -58.3861 179.9589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 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0.00677 0.23134 -0.01131 -0.03900 0.23868 -0.04182 -0.22179 -0.00982 -0.15849 -0.25109 0.26206 0.10487 0.16514 -0.18058 0.05418 -0.13105 0.18324 -0.13591 -0.44206 0.06539 -0.00317 -0.12254 -0.13395 -0.10963 -0.02390 -0.01916 -0.01735 0.06974 -0.03459 -0.04793 -0.26224 0.00429 -0.02126 0.02107 0.41481 -0.19457 0.38669 -0.10325 -0.50124 -0.27652 -1.02550 -0.91734 -0.34946 0.01358 0.25670 0.00980 0.10048 -0.03351 -0.15128 -0.04315 -0.12459 0.37688 0.24798 0.41710 0.58970 0.46416 0.39272 0.99811 -0.59825 0.88185 0.14990 -0.29690 0.50836 -0.19393 -0.53725 0.60224 0.19657 0.55458 0.52216 0.20608 -0.11965 -0.04361 -0.37420 0.13108 -0.00244 -0.16581 0.10039 -0.24017 0.01386 -0.12627 0.09403 -0.00793 -0.22627 0.07757 0.07506 0.11688 -0.08629 -0.02889 0.03161 -0.00606 -0.02033 0.01556 -0.02259 0.03095 0.06588 -0.05603 0.00604 -0.02268 0.04415 0.02569 0.02869 -0.10896 -0.04260 -0.04493 -0.04379 0.00671 -0.00863 0.00210 -0.00438 0.00817 0.01775 0.01630 0.00297 -0.00127 0.00024 -0.00935 -0.00892 0.00076 -0.00014 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -4.4873 -1.4036 2.8362 5.4909 -143.9578 -150.8577 -150.0214 -12.1478 -7.3555 -4.0026 4.3212 -2.5787 -1.7424 -12.1478 -7.3555 -4.0026 -105.1700 -1.5727 2.8158 -59.9505 -29.7777 18.1133 17.1474 17.3701 -4.1272 -12.6271 -5862.2309 -3392.3329 -1232.1245 -140.1838 -56.9918 -55.0789 30.5339 16.3697 49.0093 -1737.0080 -1294.9177 -714.1634 -56.5223 15.3370 45.6337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:24,15,16,19,22,12,23,9,8,14,18,11,17,21,10,13,5,20,7,6,3,4,1,2/E:(2,3)/CRV:7.3,11.3,13.3,14.3,16.3,18.3,21.1,22.1/rA:54OOO1O1CCCCCCCCC3CCCC3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7s8;s2s5;s6;s7;s3s7;s10;s11;s11;s14;s13s17;s17;s2s4;s20;s21;s21;s23;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s14;s14;s1;s15;s15;s15;s16;s16;s16;s18;s19;s19;s19;s22;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3313285 0.1855406 0.1416434 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= 291 291 292 292 292 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 20910 NPrTT= 104790 LenC2= 18668 LenP2D= 57988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.22D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 289 289 290 290 290 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1078.93360326257 -1079.15035414553 -0.216750882957 -1079.31389528230 -0.163541136774 -1077.65173734518 1.662157937129 -1079.36879419576 -1.717056850582 -1079.50495517491 -0.136160979150 -1079.55590509374 -0.050949918834 -1079.55804591053 -0.002140816791 -1079.55839038066 -0.000344470124 -1079.55844328190 -0.000052901242 -1079.55879227577 -0.000348993868 -1079.55879172000 0.000000555764 -1079.55879313489 -0.000001414885 -1079.55879354445 -0.000000409560 -1079.55879365115 -0.000000106705 -1079.55879365716 -0.000000006010 -1079.55879365757 -0.000000000412 -1079.55879365769 -0.000000000119 -1079.55879365766 0.000000000035 -1079.55879366 19 1.075767537704e+03 -7.174991412970e+03 2.690658673958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211983. IVT= 292858 IEndB= 292858 NGot= 2818572288 MDV= 1798995606 LenX= 1798995606 LenY= 1798905165 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.76544923e+00 -5.52203733e-01 1.11585876e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 0.013694127 -0.002335463 -0.031308331 0.004167492 -0.017402622 0.029248977 0.044151653 0.023604076 0.002197018 0.002179391 0.016237287 -0.046058111 -0.009453179 0.008910566 -0.005101654 0.000077356 0.000103832 0.018867074 0.001888556 0.004739928 0.000331930 0.011381133 0.005574055 -0.009343233 0.011260859 0.001472551 0.005185656 0.029482367 0.008109731 -0.022078936 0.006502449 -0.003817588 0.009578223 0.003524884 0.000753891 -0.006727220 -0.036969406 -0.012008658 -0.000413569 0.012436361 0.017155933 0.001422192 -0.003047442 -0.011728609 0.000270957 -0.013834929 -0.006862562 0.013581441 -0.020445924 0.000501522 0.003065844 0.017430631 -0.009169120 0.003666149 0.004169986 0.003409358 0.002842248 -0.033290119 -0.019341734 0.035495520 0.005609552 -0.010322847 -0.006988467 0.000933170 -0.001572799 0.002099628 -0.016447160 0.008283967 0.001124374 0.004027336 0.000207893 0.003695830 -0.001091805 0.000904640 0.006846976 -0.002792741 -0.003876077 -0.005788362 -0.003411195 -0.007014324 0.003479560 -0.001121351 0.003585489 0.005829716 0.003028645 0.004963518 -0.001196240 0.002467763 -0.000323684 -0.007873997 -0.008796187 0.004171443 -0.001807383 0.004173397 0.003770828 0.003458143 -0.002097037 -0.007183778 -0.000549483 -0.006787169 0.003820514 -0.004735412 -0.005513660 -0.007125071 -0.002053897 0.005064276 -0.000810639 -0.006017812 -0.016575144 -0.004757343 -0.005536165 0.007046488 0.000863696 0.001110193 -0.003331545 -0.004366863 0.004787560 0.001465881 -0.000235027 -0.006206258 0.007760008 0.002158587 -0.001280158 -0.000834624 -0.005675230 0.004014925 -0.002731807 0.006929000 0.001482441 0.001723574 0.005663495 0.004726911 -0.007106393 0.003676970 -0.004040567 0.001987034 0.002816640 0.004511275 -0.007263926 -0.005271222 -0.000345219 -0.006519137 0.000934008 0.002418380 0.005203793 -0.003742624 -0.000420762 0.005599360 -0.000577490 0.005862272 0.003414668 0.001901402 -0.007742248 -0.004805569 0.006769256 0.000926535 0.000255842 -0.004826497 0.005144575 -0.007840586 -0.001646206 -0.003659042 0.046058111 0.010729615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1079.60040720642 -1079.60041409773 -0.000006891315 -1079.60041402750 0.000000070231 -1079.60041412209 -0.000000094593 -1079.60041412459 -0.000000002494 -1079.60041412643 -0.000000001839 -1079.60041412656 -0.000000000134 -1079.60041412659 -0.000000000029 -1079.60041413 8 1.074146042747e+03 -7.123958006726e+03 2.666456902962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211983. IVT= 292858 IEndB= 292858 NGot= 2818572288 MDV= 1798995606 LenX= 1798995606 LenY= 1798905165 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= 45150 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.815261 -18.770185 -18.742445 -18.729842 -10.040184 -9.976505 -9.971665 -9.947365 -9.939585 -9.937116 -9.932120 -9.918369 -9.918247 -9.912282 -9.906267 -9.906169 -9.905863 -9.905600 -9.897964 -9.885574 -9.881186 -9.880971 -9.878251 -9.869855 -1.015553 -0.937166 -0.935567 -0.902638 -0.780921 -0.759314 -0.753077 -0.712920 -0.708539 -0.678671 -0.665670 -0.648247 -0.638337 -0.626282 -0.606460 -0.599030 -0.591496 -0.548118 -0.542820 -0.526554 -0.498160 -0.488403 -0.485558 -0.465362 -0.456933 -0.441386 -0.432272 -0.427722 -0.419257 -0.411423 -0.404146 -0.397729 -0.394275 -0.389957 -0.383631 -0.379962 -0.375999 -0.371860 -0.368424 -0.363752 -0.359697 -0.355264 -0.350253 -0.347841 -0.343517 -0.340449 -0.335410 -0.329664 -0.328747 -0.321987 -0.317125 -0.315721 -0.303537 -0.302049 -0.294929 -0.290388 -0.287787 -0.279922 -0.273002 -0.269041 -0.262170 -0.254475 -0.239167 -0.233055 -0.228318 -0.202766 -0.186780 -0.094145 -0.088256 0.007575 0.015107 0.034191 0.061140 0.069935 0.078470 0.079831 0.086314 0.087494 0.098100 0.101631 0.108195 0.112135 0.113767 0.121407 0.122618 0.126214 0.129979 0.132910 0.135149 0.138560 0.141372 0.144350 0.149106 0.150688 0.154412 0.156197 0.157799 0.161081 0.162700 0.166968 0.168644 0.172061 0.175991 0.186718 0.189554 0.191235 0.194901 0.198735 0.207794 0.211977 0.215514 0.219004 0.222684 0.226729 0.229182 0.233128 0.240672 0.244118 0.246049 0.249837 0.257922 0.264234 0.268221 0.278413 0.282576 0.285822 0.286839 0.289258 0.294496 0.302376 0.306753 0.315907 0.316703 0.325219 0.328478 0.332821 0.340426 0.346295 0.350957 0.353186 0.358532 0.368056 0.370740 0.374793 0.384430 0.386933 0.390637 0.398519 0.401681 0.410125 0.418731 0.422444 0.429072 0.437955 0.441639 0.448579 0.456491 0.463986 0.466612 0.469974 0.481866 0.487263 0.492446 0.498681 0.507497 0.511107 0.528795 0.537979 0.550930 0.552114 0.557483 0.568246 0.577599 0.579473 0.585597 0.588803 0.617900 0.625749 0.635793 0.654727 0.665550 0.690973 0.700275 0.715528 0.754355 0.772418 0.780086 0.793571 0.802781 0.808756 0.831129 0.843740 0.851525 0.873253 0.882324 0.894313 0.905400 0.909582 0.921087 0.929344 0.934067 0.945393 0.964142 0.966480 0.976194 0.985814 0.993567 1.000976 1.008997 1.015473 1.023756 1.030615 1.037302 1.050691 1.059397 1.065942 1.068199 1.094884 1.100504 1.109217 1.116704 1.126683 1.143006 1.157218 1.162498 1.172488 1.184559 1.188863 1.201826 1.215240 1.220741 1.231399 1.247736 1.252424 1.256079 1.271121 1.287541 1.293573 1.323557 1.340021 1.345452 1.368956 1.381625 1.391506 1.424864 1.476000 1.526006 1.620389 1.732359 1.746060 1.814106 1.842704 22.333911 22.380294 22.517482 22.537035 22.539154 22.564451 22.600229 22.609597 22.619568 22.631924 22.643890 22.654674 22.661767 22.677967 22.699815 22.715464 22.719239 22.727731 22.737756 22.751053 41.545036 41.564316 41.578120 41.609123 29.114982 29.116783 29.116838 29.117123 15.956467 15.955400 15.958480 15.961040 15.956467 15.955299 15.956060 15.954669 15.957669 15.956219 15.955238 15.955517 15.953067 15.955826 15.958136 15.956546 15.956755 15.955576 15.955650 15.956560 2.465908 2.782076 2.611687 2.449392 1.484802 1.524450 1.463203 1.404664 1.571649 1.463595 1.495282 1.435217 1.435426 1.461250 1.367713 1.552530 1.531876 1.607350 1.579316 1.401189 1.486136 1.430634 1.390989 1.198357 1.448131 1.097338 1.351657 1.878360 1.308581 1.218459 1.130063 1.075530 1.180564 1.347072 1.096155 1.179636 1.177307 1.372964 1.281249 1.378194 1.177134 1.173633 1.191314 1.289639 1.301629 1.528569 1.420472 1.280756 1.226226 1.359236 1.581306 1.282079 1.531738 1.511492 1.524591 1.514997 1.414602 1.427898 1.454740 1.531099 1.994092 1.963420 1.497329 1.972296 1.625664 2.289417 2.299336 1.845350 1.817838 1.717589 1.888454 2.196464 1.272674 1.468208 1.226091 1.349395 1.108858 1.248833 1.253912 1.117245 1.237002 1.173362 1.200534 1.276582 1.254524 1.219568 1.158904 1.186310 1.143657 1.084501 1.170257 1.179500 1.256103 1.175581 1.370326 1.180942 1.309382 1.203215 1.220385 1.104172 1.226591 1.408793 1.243647 1.371833 1.516357 1.377042 1.267810 1.540355 1.347167 1.461311 1.610489 1.476096 1.428364 1.411815 1.542482 1.574342 1.557675 1.525127 1.493958 1.417142 1.474681 1.463899 1.424506 1.605751 1.469184 1.640617 1.900965 1.421908 1.542818 1.333060 1.712107 1.588645 1.665796 1.902217 1.646610 1.902301 1.613440 1.784244 1.972862 1.817521 1.838505 1.910294 1.876058 2.136504 2.142991 1.917537 1.905446 2.324478 2.094557 2.357526 2.150856 1.930946 2.120991 2.340512 2.283674 2.069549 2.138651 2.531135 2.235533 2.390903 2.369938 2.269456 2.165554 2.072975 2.002623 1.953267 2.587683 2.068375 1.937925 2.144355 2.016436 2.137234 2.168500 2.668091 2.061450 2.520220 2.425099 2.005581 1.953412 2.183159 2.013054 2.119394 2.257271 2.274497 2.237648 2.123432 2.464770 2.321619 2.490060 2.569643 2.520263 2.536694 2.901469 2.945907 2.826648 2.957485 2.778870 2.922333 2.767920 2.814076 3.013589 2.991690 2.669689 2.933249 3.035126 3.017432 2.965262 2.709461 2.705430 2.830115 2.728206 2.925973 2.886459 2.733766 2.877177 2.805407 2.891949 2.627570 2.817817 2.876963 2.738319 2.775569 2.704954 2.639675 2.693029 2.851804 2.842874 2.710213 2.705116 2.843602 2.893251 2.764027 2.691277 2.806037 2.779204 2.908643 3.133094 2.826625 2.827977 2.904136 2.846508 2.839090 2.992124 3.098690 3.127472 3.104832 3.087911 3.422946 5.215757 5.168257 5.269751 5.298407 57.409188 57.416793 57.405498 57.406809 57.407234 57.409632 57.392262 57.393247 57.405773 57.395371 57.391613 57.398733 57.401341 57.395890 57.401742 57.389689 57.383121 57.392645 57.394848 57.390523 105.845094 105.839164 105.841695 105.843023 1.074146042747D+03 PT22441.900S 2017-08-31T03:33:43.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13226 0.85945 0.93969 0.92270 1.07984 1.31342 1.08043 0.28447 0.49589 0.33626 1.13225 0.85935 0.93948 0.89319 1.01312 1.20458 1.25608 0.13328 0.41590 0.39894 1.13248 0.85917 0.97394 0.85321 1.15815 1.17332 1.05828 0.28388 0.32714 0.36925 1.13246 0.85919 0.97256 0.84681 1.30822 1.02812 1.06736 0.42556 0.35424 0.20972 1.17425 0.81375 0.71404 0.66397 0.86002 0.87193 0.92146 0.03401 0.01761 0.13988 1.17442 0.81378 0.73861 0.51330 0.90524 0.88415 0.74057 0.05894 -0.05038 -0.08791 1.17432 0.81377 0.72229 0.54797 0.86180 0.86563 0.87504 -0.00562 -0.05359 -0.08310 1.17421 0.81410 0.72101 0.64306 0.86863 0.88560 0.94204 0.12098 0.12933 0.28565 1.17426 0.81407 0.72259 0.64793 0.90225 0.85779 0.91510 0.20295 0.08626 0.24160 1.17436 0.81391 0.73946 0.59516 0.78934 0.83758 0.95051 -0.00484 0.08408 0.13926 1.17428 0.81398 0.72583 0.55701 0.91242 0.86726 0.86533 0.15063 0.02913 0.06187 1.17418 0.81419 0.72191 0.73457 0.92841 0.94602 0.86255 0.23732 0.26732 0.14344 1.17461 0.81365 0.79434 0.37567 0.87560 0.86802 0.73233 0.06251 0.07048 0.14107 1.17416 0.81400 0.71709 0.73888 0.95045 0.87213 0.89679 0.27866 0.11262 0.14033 1.17420 0.81424 0.72400 0.68839 0.91788 0.87581 0.93358 0.21228 0.16055 0.23584 1.17420 0.81424 0.72454 0.70092 0.92570 0.92499 0.87926 0.24594 0.22480 0.15457 1.17446 0.81388 0.76319 0.34656 0.93127 0.76916 0.85459 -0.11325 0.06083 -0.16944 1.17435 0.81389 0.74913 0.56506 0.91315 0.83532 0.89155 0.11605 0.23787 0.23892 1.17417 0.81424 0.72579 0.74077 0.90508 0.92378 0.92028 0.20130 0.21894 0.22944 1.17451 0.81375 0.80491 0.25273 0.85794 0.74500 0.88739 0.10848 0.16939 0.07824 1.17437 0.81396 0.75551 0.37661 0.89429 0.84938 0.85659 0.00186 0.04486 -0.01147 1.17415 0.81426 0.72500 0.71496 0.94332 0.90380 0.90398 0.21764 0.19920 0.18409 1.17444 0.81402 0.75590 0.52714 0.88012 0.83996 0.86686 0.04874 0.20182 0.15397 1.17416 0.81432 0.72706 0.69910 0.89774 0.93260 0.92077 0.16566 0.21767 0.19157 0.51896 0.22577 0.51379 0.22627 0.52050 0.25571 0.51967 0.25125 0.51702 0.23013 0.51901 0.20367 0.52216 0.24128 0.51196 0.24235 0.51201 0.21138 0.51991 0.26340 0.51608 0.21095 0.51364 0.23956 0.49858 0.16271 0.51710 0.25859 0.51551 0.27262 0.51348 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0.14435 0.14911 0.15069 0.15441 0.15620 0.15780 0.16108 0.16270 0.16697 0.16864 0.17206 0.17599 0.18672 0.18955 0.19123 0.19490 0.19874 0.20779 0.21198 0.21551 0.21900 0.22268 0.22673 0.22918 0.23313 0.24067 0.24412 0.24605 0.24984 0.25792 0.26423 0.26822 0.27841 0.28258 0.28582 0.28684 0.28926 0.29450 0.30238 0.30675 0.31591 0.31670 0.32522 0.32848 0.33282 0.34043 0.34630 0.35096 0.35319 0.35853 0.36806 0.37074 0.37479 0.38443 0.38693 0.39064 0.39852 0.40168 0.41013 0.41873 0.42244 0.42907 0.43795 0.44164 0.44858 0.45649 0.46399 0.46661 0.46997 0.48187 0.48726 0.49245 0.49868 0.50750 0.51111 0.52880 0.53798 0.55093 0.55211 0.55748 0.56825 0.57760 0.57947 0.58560 0.58880 0.61790 0.62575 0.63579 0.65473 0.66555 0.69097 0.70028 0.71553 0.75435 0.77242 0.78009 0.79357 0.80278 0.80876 0.83113 0.84374 0.85153 0.87325 0.88232 0.89431 0.90540 0.90958 0.92109 0.92934 0.93407 0.94539 0.96414 0.96648 0.97619 0.98581 0.99357 1.00098 1.00900 1.01547 1.02376 1.03061 1.03730 1.05069 1.05940 1.06594 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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 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81526 -18.77019 -18.74245 -18.72984 -10.04018 -9.97651 -9.97166 -9.94736 -9.93958 -9.93712 -9.93212 -9.91837 -9.91825 -9.91228 -9.90627 -9.90617 -9.90586 -9.90560 -9.89796 -9.88557 -9.88119 -9.88097 -9.87825 -9.86985 -1.01555 -0.93717 -0.93557 -0.90264 -0.78092 -0.75931 -0.75308 -0.71292 -0.70854 -0.67867 -0.66567 -0.64825 -0.63834 -0.62628 -0.60646 -0.59903 -0.59150 -0.54812 -0.54282 -0.52655 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2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13232 0.85944 0.93893 0.93222 1.08226 1.32471 1.03835 0.29165 0.53650 0.35449 1.13240 0.85924 0.94674 0.92126 1.05375 1.16298 1.19624 0.26007 0.35910 0.39570 1.13254 0.85913 0.97606 0.86990 1.09056 1.18915 1.08141 0.24935 0.39020 0.38039 1.13247 0.85922 0.96466 0.87542 1.23777 1.10572 1.04843 0.43054 0.37651 0.27395 1.17432 0.81383 0.71512 0.66255 0.84838 0.86150 0.91488 0.00927 0.06663 0.14438 1.17456 0.81380 0.73665 0.54139 0.88246 0.86371 0.72595 0.03923 -0.03782 -0.06504 1.17439 0.81380 0.72115 0.57041 0.84904 0.85925 0.86329 -0.00400 -0.04195 -0.06188 1.17426 0.81411 0.72006 0.66618 0.84879 0.88938 0.93611 0.10173 0.16378 0.27067 1.17431 0.81410 0.72247 0.66221 0.90336 0.83693 0.91342 0.20230 0.07940 0.21632 1.17449 0.81384 0.74262 0.63398 0.73228 0.87807 0.91562 0.04637 0.05948 0.12585 1.17435 0.81399 0.72382 0.58330 0.89717 0.86064 0.84870 0.17101 0.02682 0.04341 1.17422 0.81421 0.72144 0.73793 0.92649 0.93368 0.85369 0.22917 0.25576 0.14540 1.17466 0.81370 0.79263 0.39191 0.86513 0.83891 0.74743 0.04606 0.08177 0.12952 1.17422 0.81405 0.71940 0.72871 0.93999 0.86318 0.89132 0.24323 0.10439 0.14749 1.17425 0.81427 0.72282 0.69927 0.91507 0.85988 0.92987 0.22514 0.14848 0.22521 1.17425 0.81430 0.72357 0.70046 0.91517 0.91850 0.87045 0.22508 0.22662 0.15253 1.17451 0.81391 0.76467 0.37890 0.90365 0.78067 0.84235 -0.11822 0.05119 -0.13574 1.17439 0.81392 0.74855 0.58788 0.89915 0.83628 0.88384 0.10022 0.24165 0.22432 1.17420 0.81427 0.72432 0.75314 0.90843 0.90619 0.91615 0.22129 0.19964 0.22950 1.17464 0.81382 0.80842 0.25487 0.86422 0.75916 0.81803 0.07627 0.12809 0.09262 1.17440 0.81397 0.75403 0.40455 0.86144 0.86110 0.85946 0.02761 0.05229 -0.03592 1.17418 0.81427 0.72265 0.72694 0.93637 0.90994 0.88608 0.21653 0.20450 0.17876 1.17449 0.81404 0.76019 0.53879 0.87152 0.81771 0.86912 0.04479 0.15433 0.17237 1.17419 0.81434 0.72466 0.71426 0.88295 0.92566 0.92512 0.15153 0.21501 0.20578 0.51283 0.25102 0.51089 0.22653 0.51654 0.27113 0.51524 0.26301 0.51343 0.23696 0.51005 0.21361 0.52091 0.26502 0.50966 0.25086 0.50791 0.21608 0.51596 0.27874 0.51116 0.25737 0.50957 0.25975 0.46665 0.17314 0.51177 0.27963 0.51134 0.28665 0.50872 0.24855 0.51142 0.26775 0.51027 0.27497 0.51393 0.27311 0.51023 0.24119 0.50635 0.25889 0.51065 0.25036 0.50521 0.25517 0.51190 0.27373 0.50648 0.24824 0.50722 0.25828 0.50954 0.23130 0.50401 0.25615 0.51164 0.26266 0.50401 0.25577 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O 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 H H H H H H H H H H H -0.490868 -0.287475 -0.218699 -0.304694 -0.210834 0.325124 0.256508 -0.585082 -0.524807 -0.122612 -0.143201 -0.791967 0.118280 -0.625983 -0.714269 -0.720943 0.544098 -0.510190 -0.847132 0.209881 0.227072 -0.770225 -0.217374 -0.733507 0.236158 0.262577 0.212335 0.221752 0.249604 0.276344 0.214067 0.239482 0.276016 0.205304 0.231464 0.230680 0.360210 0.208601 0.202014 0.242730 0.220836 0.214752 0.212958 0.248580 0.234761 0.238984 0.239618 0.214369 0.245275 0.234500 0.259160 0.239841 0.225708 0.240219 0.00000 -2.58092937e+00 1.63967878e-01 7.60669921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5601 0.4168 1.9334 6.8517 -144.8944 -144.4352 -149.2089 -6.9324 -6.3273 -6.7715 1.2851 1.7443 -3.0294 -6.9324 -6.3273 -6.7715 -201.0685 44.9198 -29.4359 -60.6788 -82.7460 -26.2898 -8.5778 30.3692 -3.7511 -15.6849 -5810.2066 -3799.3116 -1194.0959 -568.3755 -67.3576 -587.9912 -155.2810 71.0544 -157.5340 -1702.6312 -1208.8820 -817.6930 -109.7153 12.6773 -166.2686 0 -1079.6004141 6.979E-9 8.811E-6 0.9554381,1.2968466,-2.2522847,-5.1541007,-4.7041758,-5.0344627 C01 [X(C20H30O4)] -2.5809294 0.1639679 0.7606699 @ -0.000025430 0.000015874 -0.000023422 -0.000017377 0.000005690 -0.000005407 0.000004161 -0.000007541 -0.000004674 -0.000008061 0.000012279 0.000007002 -0.000007674 -0.000007096 0.000003237 0.000000478 -0.000019915 0.000026904 0.000000783 0.000001077 -0.000018422 0.000004551 -0.000006270 -0.000023399 -0.000001299 -0.000002940 0.000013653 -0.000001083 -0.000025790 -0.000006723 0.000012155 0.000024292 0.000012998 0.000003243 -0.000004050 -0.000009491 0.000000506 0.000008962 0.000021047 0.000010513 0.000026125 0.000009163 0.000007518 -0.000003801 -0.000013011 -0.000015801 -0.000004022 -0.000020070 -0.000003077 -0.000005871 0.000009600 0.000007580 0.000005190 0.000002061 0.000004061 -0.000009793 0.000011346 0.000020409 0.000004436 -0.000013433 0.000003614 0.000014391 0.000008986 -0.000002745 0.000003640 0.000001021 -0.000012230 -0.000009567 -0.000003104 -0.000001346 0.000006809 0.000001644 -0.000003869 0.000000241 0.000003426 -0.000004979 -0.000000540 -0.000002216 -0.000005353 -0.000003120 -0.000001094 0.000001538 -0.000006481 -0.000005919 -0.000000913 -0.000000594 -0.000003485 -0.000001637 0.000001403 0.000001622 -0.000007981 -0.000003129 -0.000010788 -0.000000552 0.000001308 0.000002159 -0.000001115 0.000001325 0.000004535 0.000002581 -0.000000247 0.000003002 0.000001005 0.000002472 0.000005636 0.000000025 -0.000003724 0.000007993 0.000021854 0.000004027 0.000004852 -0.000003320 -0.000000325 -0.000012790 -0.000005251 -0.000001563 -0.000004082 -0.000007317 -0.000003564 -0.000003851 -0.000000103 -0.000008320 -0.000005257 -0.000000073 -0.000000823 -0.000003636 0.000009443 -0.000006073 -0.000003897 0.000006255 -0.000006701 0.000003706 0.000003934 0.000002036 0.000009661 0.000004769 -0.000004172 0.000007269 0.000005000 -0.000001387 0.000002428 0.000001634 0.000001673 0.000001192 -0.000000373 -0.000005090 0.000004857 0.000006204 -0.000002293 0.000006243 0.000000850 0.000007028 0.000001653 -0.000002805 0.000007623 0.000000839 0.000000876 0.000002115 0.000001156 -0.000003780 0.000004787 -0.000002715 304.2115999999998 AuxInfo=1/0/N:24,15,16,19,22,12,23,9,8,14,18,11,17,21,10,13,5,20,7,6,3,4,1,2/E:(2,3)/CRV:7.3,11.3,13.3,14.3,16.3,18.3,21.1,22.1/rA:54OOO1O1CCCCCCCCC3CCCC3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7s8;s2s5;s6;s7;s3s7;s10;s11;s11;s14;s13s17;s17;s2s4;s20;s21;s21;s23;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s14;s14;s1;s15;s15;s15;s16;s16;s16;s18;s19;s19;s19;s22;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000157397 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:24,15,16,19,22,12,23,9,8,14,18,11,17,21,10,13,5,20,7,6,3,4,1,2/E:(2,3)/CRV:7.3,11.3,13.3,14.3,16.3,18.3,21.1,22.1/rA:54OOO1O1CCCCCCCCC3CCCC3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7s8;s2s5;s6;s7;s3s7;s10;s11;s11;s14;s13s17;s17;s2s4;s20;s21;s21;s23;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s14;s14;s1;s15;s15;s15;s16;s16;s16;s18;s19;s19;s19;s22;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11925.inp" -scrdir="/scratch/" chk=000157397-Freq.chk nprocshared=8 mem=21GB #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 000157397 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 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000276 0.000087 0.076197 0.023510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.930953e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2303.7546931760 300 696 300 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C20H30O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:24,15,16,19,22,12,23,9,8,14,18,11,17,21,10,13,5,20,7,6,3,4,1,2/E:(2,3)/CRV:7.3,11.3,13.3,14.3,16.3,18.3,21.1,22.1/rA:54OOO1O1CCCCCCCCC3CCCC3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7s8;s2s5;s6;s7;s3s7;s10;s11;s11;s14;s13s17;s17;s2s4;s20;s21;s21;s23;s5;s8;s8;s9;s9;s10;s11;s12;s12;s12;s14;s14;s1;s15;s15;s15;s16;s16;s16;s18;s19;s19;s19;s22;s22;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3313285 0.1855406 0.1416434 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= 20910 NPrTT= 104790 LenC2= 18668 LenP2D= 57988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 7.22D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 289 289 290 290 290 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1079.00817443584 -1079.09242053132 -0.084246095486 -1076.79400817372 2.298412357608 -1079.38166065585 -2.587652482131 -1079.19807009055 0.183590565296 -1079.51698094615 -0.318910855604 -1079.59436628218 -0.077385336022 -1079.59854134705 -0.004175064875 -1079.59983872479 -0.001297377739 -1079.59992119617 -0.000082471375 -1079.59993409945 -0.000012903282 -1079.59996902873 -0.000034929282 -1079.60007481123 -0.000105782503 -1079.60011713183 -0.000042320602 -1079.60012766457 -0.000010532730 -1079.60039635658 -0.000268692014 -1079.60039721184 -0.000000855258 -1079.60039694145 0.000000270390 -1079.60039729452 -0.000000353071 -1079.60039732102 -0.000000026504 -1079.60039732212 -0.000000001099 -1079.60039732234 -0.000000000219 -1079.60039732238 -0.000000000039 -1079.60039732247 -0.000000000087 -1079.60039732 24 1.074146097687e+03 -7.123957920336e+03 2.666456732151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212487. IVT= 293362 IEndB= 293362 NGot= 2818572288 MDV= 1798995102 LenX= 1798995102 LenY= 1798904661 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= 45150 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032934811. 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 4.98D+02 9.58D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 2.00D+02 3.60D+00. 162 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 3.03D-01 3.93D-02. 162 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 1.25D-04 7.13D-04. 82 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 9.55D-09 8.84D-06. 4 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.31D-12 8.50D-08. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 8.05D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 9.34D-15 Solved reduced A of dimension 736 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.384 -3.572 221.274 4.458 8.467 177.357 508.731 -18.653 358.032 35.768 29.220 327.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6201.100S 2017-08-31T03:46:55.000+02:00 -18.81526 -18.77018 -18.74245 -18.72987 -10.04018 -9.97651 -9.97167 -9.94737 -9.93959 -9.93711 -9.93212 -9.91838 -9.91824 -9.91228 -9.90626 -9.90617 -9.90588 -9.90559 -9.89797 -9.88558 -9.88119 -9.88096 -9.87824 -9.86985 -1.01556 -0.93717 -0.93557 -0.90265 -0.78092 -0.75931 -0.75308 -0.71292 -0.70854 -0.67867 -0.66567 -0.64825 -0.63834 -0.62628 -0.60646 -0.59903 -0.59149 -0.54812 -0.54282 -0.52655 -0.49816 -0.48841 -0.48556 -0.46536 -0.45693 -0.44139 -0.43228 -0.42772 -0.41926 -0.41143 -0.40415 -0.39773 -0.39428 -0.38996 -0.38363 -0.37996 -0.37600 -0.37186 -0.36842 -0.36375 -0.35970 -0.35526 -0.35025 -0.34784 -0.34352 -0.34045 -0.33541 -0.32966 -0.32875 -0.32199 -0.31713 -0.31572 -0.30354 -0.30205 -0.29493 -0.29039 -0.28779 -0.27992 -0.27300 -0.26904 -0.26217 -0.25447 -0.23917 -0.23306 -0.22832 -0.20278 -0.18678 -0.09415 -0.08826 0.00757 0.01512 0.03419 0.06115 0.06993 0.07847 0.07983 0.08632 0.08750 0.09810 0.10163 0.10819 0.11215 0.11376 0.12141 0.12263 0.12621 0.12997 0.13290 0.13514 0.13856 0.14136 0.14435 0.14911 0.15069 0.15442 0.15620 0.15780 0.16109 0.16270 0.16694 0.16865 0.17206 0.17600 0.18672 0.18956 0.19125 0.19490 0.19872 0.20780 0.21198 0.21552 0.21900 0.22269 0.22673 0.22919 0.23312 0.24068 0.24412 0.24606 0.24984 0.25792 0.26423 0.26823 0.27842 0.28258 0.28586 0.28685 0.28927 0.29449 0.30240 0.30676 0.31592 0.31670 0.32523 0.32850 0.33281 0.34043 0.34631 0.35097 0.35320 0.35855 0.36807 0.37076 0.37480 0.38443 0.38694 0.39063 0.39852 0.40169 0.41012 0.41873 0.42243 0.42906 0.43795 0.44165 0.44857 0.45648 0.46398 0.46662 0.46998 0.48189 0.48728 0.49248 0.49868 0.50751 0.51110 0.52879 0.53792 0.55093 0.55212 0.55746 0.56822 0.57759 0.57946 0.58557 0.58881 0.61790 0.62572 0.63577 0.65474 0.66555 0.69098 0.70027 0.71551 0.75436 0.77241 0.78009 0.79356 0.80275 0.80875 0.83112 0.84377 0.85153 0.87326 0.88232 0.89431 0.90538 0.90959 0.92108 0.92935 0.93405 0.94539 0.96414 0.96648 0.97620 0.98582 0.99357 1.00099 1.00900 1.01547 1.02375 1.03061 1.03730 1.05069 1.05940 1.06594 1.06819 1.09490 1.10050 1.10922 1.11671 1.12668 1.14301 1.15721 1.16250 1.17249 1.18456 1.18887 1.20181 1.21523 1.22074 1.23140 1.24774 1.25242 1.25609 1.27114 1.28754 1.29356 1.32357 1.34002 1.34544 1.36895 1.38162 1.39150 1.42486 1.47600 1.52601 1.62039 1.73237 1.74608 1.81409 1.84273 22.33391 22.38029 22.51748 22.53703 22.53915 22.56445 22.60023 22.60960 22.61957 22.63193 22.64389 22.65468 22.66176 22.67796 22.69982 22.71546 22.71924 22.72773 22.73775 22.75106 41.54504 41.56432 41.57812 41.60910 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O 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 H H H H H H H H H H H -0.490798 -0.287565 -0.218683 -0.304792 -0.211725 0.325185 0.256873 -0.584887 -0.524959 -0.122357 -0.143259 -0.791810 0.118209 -0.625849 -0.714275 -0.721047 0.544081 -0.510228 -0.847002 0.210111 0.226959 -0.770282 -0.217175 -0.733509 0.236360 0.262570 0.212298 0.221806 0.249619 0.276278 0.214065 0.239442 0.275974 0.205251 0.231444 0.230622 0.360207 0.208607 0.202017 0.242756 0.220853 0.214774 0.212996 0.248611 0.234717 0.238953 0.239601 0.214384 0.245271 0.234484 0.259058 0.239839 0.225711 0.240216 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 O O O O C C C C C C C C C C C C C C C C C C C C -0.130591 -0.287565 -0.218683 -0.304792 0.024635 0.325185 0.256873 -0.110019 -0.053534 0.153921 0.070806 -0.071143 0.118209 -0.163783 -0.060894 -0.072424 0.544081 -0.261616 -0.133732 0.210111 0.226959 -0.076142 0.041883 -0.027742 0.00000 -2.33410146e+00 1.22245793e+00 5.70303343e-01 2.92383652e+02 -3.57164166e+00 2.21274476e+02 4.45752659e+00 8.46665160e+00 1.77357089e+02 -5.2808 -0.0004 -0.0002 0.0006 2.6000 7.5244 24.6657 31.4303 37.1943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5380 31.3554 37.1838 44.5491 60.2863 77.0725 109.3822 114.9301 121.7710 125.7008 127.2353 148.4650 158.0739 174.4505 185.9329 190.7122 199.0358 203.9750 209.2638 226.4288 235.8165 254.4090 267.7341 280.6089 290.9695 310.3192 321.2386 335.2882 340.5600 369.1500 381.8939 399.0873 412.5733 422.2152 435.2582 446.3696 462.1800 489.1339 516.1134 545.5126 562.0766 579.5081 623.0598 640.5265 659.7920 690.1075 695.0202 713.6342 733.3919 760.9639 792.3086 809.8923 838.0311 853.3178 861.4966 878.0096 881.4017 892.0849 912.8275 920.2259 930.4122 940.8387 941.5951 951.9653 970.2358 1004.9241 1018.8281 1022.7263 1027.2550 1041.1350 1045.1582 1045.4787 1049.6024 1050.6145 1066.6899 1081.8851 1113.4746 1123.9627 1133.3746 1146.3117 1149.4607 1157.3291 1174.9173 1184.2568 1202.1405 1226.3835 1231.8580 1237.6718 1242.3630 1258.3238 1288.8369 1294.0058 1297.0931 1307.6097 1312.5830 1318.4873 1325.1817 1342.2146 1362.5281 1378.1785 1379.0785 1383.9366 1388.3832 1391.0669 1394.1509 1397.1146 1405.0017 1455.0260 1456.1559 1457.9181 1461.8316 1462.7004 1463.2741 1464.4126 1466.8862 1468.0019 1473.2643 1476.8358 1484.3377 1487.7410 1490.3047 1496.5644 1550.5991 1566.4940 1644.8126 1666.0491 2961.0940 2972.2087 2974.6388 2980.8864 2985.2537 2988.6016 2990.7539 2997.5013 3008.5009 3010.5736 3024.9720 3033.0824 3039.5868 3040.9408 3060.9559 3062.9145 3067.1263 3069.1019 3073.0170 3075.4489 3077.1905 3089.3371 3091.3677 3093.5099 3096.7536 3101.0123 3104.0842 3111.1305 3115.3805 3319.5860 3.8450 3.7154 3.0273 2.4934 3.3197 3.9539 5.2876 1.1961 2.2901 1.2038 2.9066 2.8157 3.3172 1.7590 1.3022 1.2848 1.4389 1.5781 2.3104 2.7599 3.3000 2.9838 3.5699 3.8980 3.1434 2.8851 3.2100 4.2389 3.2874 2.5471 3.6813 2.9927 2.7571 3.1947 3.9125 3.2293 2.8740 3.3669 3.4638 3.9995 3.9124 3.2182 2.9431 3.5346 3.5151 2.4321 1.4738 2.8357 3.0557 4.8640 3.1831 3.9862 2.2077 3.2938 2.4920 1.6928 2.2159 1.2510 1.3672 1.7433 1.9438 1.8402 2.0052 1.4405 1.8489 2.3034 1.7875 1.8771 1.9832 2.3693 1.5109 1.8051 1.6342 2.1440 2.4844 2.2902 2.2377 2.6422 2.4133 2.0326 2.1305 2.9642 1.8807 2.5446 1.4725 1.8600 1.4354 1.8002 2.1809 2.1342 1.3911 1.4360 1.4129 1.3631 1.4511 1.4636 1.4067 1.4833 1.4536 1.3439 1.2473 1.2850 1.2233 1.4239 1.3075 1.2850 1.2558 1.0677 1.0633 1.0469 1.0621 1.0492 1.0678 1.0621 1.0651 1.0556 1.0946 1.0745 1.0565 1.0735 1.0544 1.0589 9.3439 10.0896 6.6410 6.1914 1.0376 1.0388 1.0358 1.0366 1.0814 1.0353 1.0376 1.0666 1.0746 1.0672 1.0618 1.0959 1.0954 1.0846 1.1004 1.0993 1.0971 1.0985 1.0990 1.0974 1.0993 1.0989 1.1003 1.0944 1.0984 1.1009 1.0975 1.0900 1.0926 1.0679 0.0014 0.0022 0.0025 0.0029 0.0071 0.0138 0.0373 0.0093 0.0200 0.0112 0.0277 0.0366 0.0488 0.0315 0.0265 0.0275 0.0336 0.0387 0.0596 0.0834 0.1081 0.1138 0.1508 0.1808 0.1568 0.1637 0.1952 0.2808 0.2246 0.2045 0.3163 0.2808 0.2765 0.3355 0.4367 0.3791 0.3617 0.4746 0.5436 0.7012 0.7282 0.6368 0.6732 0.8544 0.9016 0.6824 0.4194 0.8509 0.9683 1.6595 1.1773 1.5405 0.9135 1.4131 1.0897 0.7689 1.0143 0.5865 0.6712 0.8698 0.9914 0.9597 1.0475 0.7691 1.0255 1.3705 1.0932 1.1568 1.2330 1.5131 0.9724 1.1625 1.0607 1.3943 1.6655 1.5794 1.6346 1.9666 1.8265 1.5737 1.6585 2.3392 1.5296 2.1026 1.2538 1.6482 1.2834 1.6247 1.9832 1.9910 1.3615 1.4167 1.4005 1.3732 1.4730 1.4991 1.4555 1.5745 1.5899 1.5040 1.3976 1.4500 1.3894 1.6234 1.4973 1.4778 1.4606 1.3318 1.3284 1.3111 1.3373 1.3226 1.3471 1.3419 1.3503 1.3403 1.3997 1.3807 1.3715 1.3999 1.3797 1.3973 13.2366 14.5876 10.5856 10.1255 5.3604 5.4068 5.4002 5.4270 5.6781 5.4480 5.4684 5.6461 5.7304 5.6989 5.7244 5.9401 5.9630 5.9095 6.0743 6.0762 6.0808 6.0962 6.1150 6.1153 6.1328 6.1791 6.1953 6.1708 6.2063 6.2375 6.2305 6.2161 6.2478 6.9335 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