Gaussian 09 GINC-KIMIK2035 CBGUSER 000002988 EM64L-G09RevD.01 12-Apr-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 376.2311999999997 0 1 AuxInfo=1/0/N:27,28,29,17,21,11,12,16,19,18,10,26,14,15,8,9,22,20,23,24,25,13,2,5,6,7,1,4,3/E:(1,2)(9,10)(19,20)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:53OO1OOOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s8;s9;s1s2s9;s11;s12;s14;s14;s15;s15;s3s16;s17;s4s20s21;s5s19;s6s18;s7s23s24;s3s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s21;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3991.inp" -scrdir="/scratch/" chk=000002988.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000002988 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 16 16 16 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R56 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 23 24 26 26 27 27 27 28 28 28 29 29 29 10 13 13 20 26 22 26 23 27 24 28 25 29 9 10 11 30 12 13 31 32 33 14 34 35 15 36 37 16 17 18 19 20 38 21 39 24 40 23 41 22 22 42 25 25 43 44 45 46 47 48 49 50 51 52 53 1.4318 1.3672 1.2217 1.3609 1.4423 1.3608 1.4422 1.3625 1.4263 1.3622 1.4262 1.3635 1.4257 1.5249 1.516 1.5313 1.0939 1.5223 1.5077 1.0925 1.0939 1.0955 1.5071 1.0981 1.0986 1.5071 1.0989 1.098 1.3896 1.3987 1.3871 1.3871 1.3799 1.0834 1.397 1.0869 1.3949 1.0868 1.3947 1.0863 1.3761 1.3798 1.084 1.3948 1.3949 1.0961 1.0961 1.0947 1.0937 1.0933 1.0933 1.0947 1.0947 1.0945 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 20 22 23 24 25 9 9 9 10 10 11 8 8 8 12 12 13 1 1 1 8 8 32 8 8 8 14 14 34 9 9 9 15 15 36 1 1 2 11 11 16 12 12 18 14 14 20 14 14 21 15 15 24 15 15 23 3 3 16 17 17 22 4 4 20 5 5 19 6 6 18 7 7 23 3 3 3 4 4 43 5 5 5 45 45 46 6 6 6 48 48 49 7 7 7 51 51 52 1 3 4 5 6 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 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 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 13 26 26 27 28 29 10 11 30 11 30 30 12 13 31 13 31 31 8 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 2 9 9 16 17 17 18 19 19 20 38 38 21 39 39 24 40 40 23 41 41 16 22 22 22 42 42 20 21 21 19 25 25 18 25 25 23 24 24 4 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 109.7839 101.0051 101.011 117.0247 117.0277 116.9835 102.5276 111.2212 113.9415 110.9552 109.2766 108.8002 113.0208 102.2986 112.8996 109.7436 110.9322 107.4299 105.3654 109.4312 107.9496 113.6421 111.9771 108.2936 111.9134 111.7557 110.0719 109.9669 107.8409 104.9944 111.9239 110.3225 111.5742 108.4159 109.7944 104.51 124.4254 110.0901 125.4687 119.2325 119.1148 121.6526 119.4481 119.438 121.1139 117.123 122.3945 120.4708 120.0804 120.7443 119.1749 119.4475 120.7257 119.8267 119.4393 121.0318 119.5231 125.9289 112.3237 121.7474 117.6446 120.8315 121.5238 112.3266 125.9214 121.752 119.4021 120.5867 120.0112 119.4193 120.5885 119.9922 120.0139 119.9901 119.996 113.3336 108.6834 108.6295 108.6938 108.6554 108.7583 111.0847 109.9054 108.2565 110.2843 108.6434 108.5978 108.2857 110.4896 110.6405 108.684 108.6717 110.0085 110.6187 108.2404 110.621 108.6205 110.0524 108.6213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 26 26 20 20 20 26 26 22 22 22 27 27 23 23 23 28 28 24 24 24 29 29 25 25 25 10 10 10 11 11 11 30 30 30 9 9 9 11 11 11 30 30 30 9 9 9 10 10 10 30 30 30 8 8 8 13 13 13 31 31 31 8 8 12 12 31 31 8 8 34 34 35 35 9 9 36 36 37 37 11 11 17 17 11 11 16 16 12 12 19 19 12 12 18 18 14 14 38 38 14 14 39 39 15 15 40 40 15 15 41 41 3 3 16 16 17 17 42 42 5 5 19 19 6 6 18 18 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 10 10 10 13 13 20 20 26 26 26 22 22 26 26 26 23 23 27 27 27 24 24 28 28 28 25 25 29 29 29 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 23 23 23 23 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 8 32 33 2 9 16 22 4 43 44 20 21 3 43 44 19 25 45 46 47 18 25 48 49 50 23 24 51 52 53 12 13 31 12 13 31 12 13 31 1 32 33 1 32 33 1 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 1 2 1 2 1 2 16 17 16 17 16 17 18 19 18 19 18 19 20 38 20 38 21 39 21 39 24 40 24 40 23 41 23 41 3 22 3 22 22 42 22 42 6 25 6 25 5 25 5 25 4 21 4 21 4 20 4 20 7 24 7 24 7 23 7 23 -22.0187 -144.5627 97.782 -175.3244 3.293 -179.9697 -0.0381 0.054 121.0077 -120.813 0.0227 179.9574 -0.0483 -120.9961 120.8041 89.9645 -90.01 51.9823 -70.3464 171.1891 -90.0011 90.0066 -179.383 61.693 -60.3856 -90.0008 90.0189 61.1096 -179.9959 -61.099 89.816 -28.1078 -143.2517 -151.5449 90.5313 -24.6126 -28.1323 -146.0561 98.7999 31.1045 150.9005 -85.9956 -87.7217 32.0743 155.1782 152.3096 -87.8944 35.2095 84.2274 -39.6098 -155.8669 -162.3273 73.8356 -42.4215 -42.075 -165.9122 77.8307 85.4602 -153.7288 -38.023 -161.0619 -40.2509 75.4549 -42.5056 78.3054 -165.9888 16.4417 -164.9585 -103.7899 74.8098 135.5112 -45.8891 -90.0033 89.9916 34.8319 -145.1732 148.7927 -31.2124 89.9938 -90.0072 -31.917 148.082 -145.5261 34.473 -179.9933 -1.2371 0.012 178.7682 -179.9949 -0.227 -0.0002 179.7678 179.9902 -0.1316 -0.0088 179.8694 -179.9913 -0.8767 0.0078 179.1224 179.9099 -0.0157 1.1285 -178.7972 -0.0082 179.8937 -179.7798 0.1222 -179.9928 -0.0006 0.1279 -179.8799 -179.9719 0.0027 0.9 -179.1254 0.0106 -179.9272 179.9456 0.0077 -179.9244 0.0046 0.1744 -179.8966 -0.018 179.9623 -179.9923 -0.012 -0.0166 -179.9969 179.9912 0.0109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 318 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 21470 LenP2D= 65756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.10D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00429 0.00454 0.00604 0.00675 0.00875 0.01135 0.01205 0.01327 0.01351 0.01612 0.01731 0.01806 0.01854 0.02100 0.02174 0.02178 0.02207 0.02217 0.02225 0.02256 0.02282 0.02287 0.02313 0.02351 0.02463 0.02603 0.02701 0.03034 0.03251 0.03546 0.03723 0.03910 0.04313 0.04345 0.04832 0.05219 0.05534 0.05566 0.05790 0.06057 0.06369 0.07167 0.07718 0.07899 0.09133 0.09327 0.09833 0.10259 0.10327 0.10415 0.10769 0.10802 0.10826 0.11075 0.11467 0.11597 0.11901 0.13098 0.13441 0.14195 0.15179 0.15916 0.15949 0.15991 0.15994 0.16003 0.16008 0.16025 0.16035 0.16057 0.16100 0.16125 0.16252 0.16380 0.17899 0.20759 0.21369 0.22287 0.22647 0.23118 0.23463 0.23527 0.23676 0.24558 0.24753 0.24789 0.24866 0.24985 0.25266 0.25276 0.26870 0.27404 0.28055 0.29084 0.29503 0.29582 0.30778 0.30947 0.31872 0.31955 0.33624 0.33829 0.33856 0.33911 0.33942 0.34081 0.34126 0.34192 0.34256 0.34299 0.34320 0.34349 0.34392 0.34426 0.34432 0.34434 0.34542 0.34666 0.35110 0.35177 0.35213 0.35335 0.35423 0.35583 0.35962 0.37012 0.37894 0.38698 0.39516 0.41633 0.41815 0.42173 0.42709 0.43634 0.45731 0.45941 0.46466 0.46981 0.47480 0.47744 0.48379 0.48542 0.48987 0.49447 0.50547 0.51218 0.52580 0.55879 0.59339 0.60903 0.94584 1.79219 RFO step: Lambda=-5.05775833D-08. 1 2 3 0.00146394 0.00000211 0.00000000 0.00000084 0.00000021 0.00000021 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 R56 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 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0.00201 0.00220 0.00184 0.00186 0.00204 0.00078 0.00078 0.00074 0.00049 0.00049 0.00045 0.00065 0.00065 0.00061 -0.00036 -0.00039 -0.00029 -0.00050 -0.00053 -0.00044 -0.00039 -0.00041 -0.00032 0.00067 0.00046 0.00079 0.00058 0.00077 0.00056 0.00069 0.00056 0.00070 0.00058 0.00072 0.00060 0.00041 0.00091 0.00047 0.00098 0.00033 0.00083 -0.00027 -0.00020 -0.00015 -0.00008 0.00017 0.00016 0.00005 0.00004 0.00051 0.00035 0.00002 -0.00014 -0.00057 -0.00038 -0.00007 0.00012 -0.00001 0.00011 -0.00008 0.00004 0.00011 0.00001 0.00012 0.00002 -0.00026 -0.00004 -0.00011 0.00012 0.00061 0.00014 0.00042 -0.00005 -0.00005 0.00015 -0.00015 0.00005 0.00008 -0.00016 0.00017 -0.00006 -0.00018 -0.00065 0.00031 -0.00015 -0.00011 0.00035 -0.00036 0.00010 2.81913 2.66913 2.34547 2.68375 2.81555 2.68309 2.81197 2.67234 2.79916 2.65519 2.79720 2.68395 2.80698 2.93917 2.93767 2.95665 2.08776 2.96247 2.91160 2.08558 2.08181 2.08838 2.87852 2.09267 2.09160 2.87628 2.09043 2.09111 2.69783 2.68260 2.67510 2.67318 2.63706 2.06702 2.68628 2.07160 2.66886 2.07038 2.66843 2.06948 2.66650 2.63781 2.06568 2.68904 2.69146 2.07788 2.09197 2.08659 2.08854 2.07999 2.07985 2.08900 2.08463 2.08758 2.08040 2.08874 1.90207 1.82458 1.82253 2.02203 2.06342 1.97750 1.79077 1.97765 1.93715 1.96130 1.91549 1.88105 2.01930 1.82595 1.94843 1.92430 1.86964 1.87159 1.85870 1.86182 1.87424 1.98414 1.96392 1.91401 1.96138 1.90773 1.88782 1.94342 1.89787 1.86210 1.95267 1.87780 1.90931 1.91188 1.93520 1.87446 2.12881 1.91917 2.23515 2.11563 2.07860 2.08751 2.07877 2.12671 2.07689 2.05051 2.12329 2.10936 2.13596 2.07658 2.07064 2.11573 2.11252 2.05476 2.10121 2.12174 2.06023 2.22834 1.92069 2.13375 2.03606 2.12574 2.12138 1.92793 2.23295 2.12173 2.05667 2.11802 2.10524 2.03473 2.15436 2.08973 2.11201 2.09366 2.07746 1.86800 1.90031 1.90129 1.90052 1.90403 1.98611 1.93833 1.92007 1.83687 1.91767 1.92760 1.92203 1.82762 1.91948 1.93410 1.92548 1.93111 1.92411 1.92319 1.84475 1.91898 1.92868 1.92401 1.92286 -0.35917 -2.48386 1.74840 -3.04364 0.08728 2.96692 -0.20483 0.31854 2.37029 -1.73786 0.19129 -2.98652 -0.31282 -2.36443 1.74179 2.09519 -1.13242 1.04035 -1.08660 3.12652 -2.27982 0.96256 3.08144 1.01280 -1.11906 -1.27340 1.85582 1.04884 3.13290 -1.07534 1.70981 -0.41084 -2.42931 -2.45448 1.70805 -0.31041 -0.33522 -2.45587 1.80885 0.47268 2.51771 -1.57631 -1.65735 0.38767 2.57684 2.53308 -1.70508 0.48408 1.44912 -0.71775 -2.73880 -2.81399 1.30233 -0.71873 -0.70135 -2.86822 1.39391 1.46161 -2.72086 -0.68981 -2.75454 -0.65381 1.37723 -0.72353 1.37719 -2.87495 0.21631 -2.93678 -1.96576 1.16433 2.28763 -0.86546 -1.52391 1.55976 0.62304 -2.57647 2.66985 -0.52966 1.36686 -1.73088 -0.71386 2.47158 -2.77961 0.40583 3.04453 -0.08897 -0.03885 3.11083 -3.06222 0.07582 0.02240 -3.12274 -3.10103 0.06142 -0.00202 -3.12276 3.08794 -0.05802 -0.00985 3.12737 3.12973 0.02163 -0.01988 -3.12798 0.01277 -3.12632 -3.12529 0.01881 -3.03792 0.00682 0.08348 3.12823 3.07321 0.01697 -0.06417 -3.12041 0.00891 -3.09916 3.12229 0.01421 -3.13272 -0.03095 0.00637 3.10814 0.06415 -3.06518 3.11735 -0.01198 -0.09151 3.03795 -3.12929 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.008309 0.001464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.529880e-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 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 23 24 26 26 27 27 27 28 28 28 29 29 29 10 13 13 20 26 22 26 23 27 24 28 25 29 9 10 11 30 12 13 31 32 33 14 34 35 15 36 37 16 17 18 19 20 38 21 39 24 40 23 41 22 22 42 25 25 43 44 45 46 47 48 49 50 51 52 53 1.4917 1.4123 1.2412 1.4202 1.4899 1.4198 1.488 1.4141 1.4813 1.4051 1.4803 1.4203 1.4854 1.5553 1.5546 1.5646 1.1048 1.5676 1.5408 1.1037 1.1017 1.1051 1.5232 1.1074 1.1068 1.5221 1.1062 1.1066 1.4276 1.4196 1.4156 1.4146 1.3955 1.0938 1.4215 1.0962 1.4123 1.0956 1.4121 1.0951 1.411 1.3959 1.0931 1.423 1.4242 1.0996 1.107 1.1042 1.1052 1.1007 1.1006 1.1054 1.1031 1.1047 1.1009 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 20 22 23 24 25 9 9 9 10 10 11 8 8 8 12 12 13 1 1 1 8 8 32 8 8 8 14 14 34 9 9 9 15 15 36 1 1 2 11 11 16 12 12 18 14 14 20 14 14 21 15 15 24 15 15 23 3 3 16 17 17 22 4 4 20 5 5 19 6 6 18 7 7 23 3 3 3 4 4 43 5 5 5 45 45 46 6 6 6 48 48 49 7 7 7 51 51 52 1 3 4 5 6 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 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 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 13 26 26 27 28 29 10 11 30 11 30 30 12 13 31 13 31 31 8 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 2 9 9 16 17 17 18 19 19 20 38 38 21 39 39 24 40 40 23 41 41 16 22 22 22 42 42 20 21 21 19 25 25 18 25 25 23 24 24 4 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 108.9979 104.5453 104.4287 115.8672 118.2329 113.2958 102.618 113.3165 110.9824 112.3666 109.7468 107.7744 115.703 104.6291 111.6294 110.2432 107.1283 107.2306 106.5069 106.673 107.3864 113.6711 112.5318 109.6596 112.3857 109.3014 108.1628 111.3479 108.7391 106.6908 111.8941 107.5883 109.3926 109.538 110.8753 107.3961 121.9744 109.9634 128.059 121.2175 119.0924 119.6078 119.1068 121.8494 118.9981 117.4842 121.656 120.8583 122.3809 118.9791 118.6397 121.2197 121.0403 117.7295 120.3924 121.5643 118.0427 127.6747 110.0473 122.2552 116.6564 121.7966 121.5468 110.4629 127.9368 121.568 117.8344 121.3597 120.6178 116.5781 123.4366 119.734 121.0022 119.9621 119.0317 107.0294 108.8797 108.9364 108.8922 109.0968 113.7901 111.0583 110.0097 105.2418 109.8774 110.4447 110.1249 104.7104 109.9756 110.8174 110.3232 110.6483 110.2436 110.1888 105.6979 109.9526 110.5051 110.2347 110.172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 26 26 20 20 20 26 26 22 22 22 27 27 23 23 23 28 28 24 24 24 29 29 25 25 25 10 10 10 11 11 11 30 30 30 9 9 9 11 11 11 30 30 30 9 9 9 10 10 10 30 30 30 8 8 8 13 13 13 31 31 31 8 8 12 12 31 31 8 8 34 34 35 35 9 9 36 36 37 37 11 11 17 17 11 11 16 16 12 12 19 19 12 12 18 18 14 14 38 38 14 14 39 39 15 15 40 40 15 15 41 41 3 3 16 16 17 17 42 42 5 5 19 19 6 6 18 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 10 10 10 13 13 20 20 26 26 26 22 22 26 26 26 23 23 27 27 27 24 24 28 28 28 25 25 29 29 29 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 23 23 23 23 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 8 32 33 2 9 16 22 4 43 44 20 21 3 43 44 19 25 45 46 47 18 25 48 49 50 23 24 51 52 53 12 13 31 12 13 31 12 13 31 1 32 33 1 32 33 1 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 1 2 1 2 1 2 16 17 16 17 16 17 18 19 18 19 18 19 20 38 20 38 21 39 21 39 24 40 24 40 23 41 23 41 3 22 3 22 22 42 22 42 6 25 6 25 5 25 5 25 4 21 4 21 4 20 4 20 7 24 7 24 7 23 7 -20.4976 -142.2248 100.2725 -174.4241 4.9756 170.0014 -11.7202 18.2236 135.7809 -99.6051 10.9404 -171.1222 -17.8941 -135.4432 99.8296 120.0856 -64.8704 59.6045 -62.2633 179.1331 -130.6298 55.1586 176.5117 57.9893 -64.1566 -73.0402 106.2241 60.1346 179.5425 -61.5692 98.0457 -23.4548 -139.1024 -140.5474 97.952 -17.6955 -19.1265 -140.627 103.7254 26.9802 144.1506 -90.4301 -95.0738 22.0967 147.516 145.0293 -97.8003 27.6191 82.9838 -41.1686 -156.9643 -161.2574 74.5902 -41.2055 -40.2215 -164.3739 79.8304 83.7644 -155.8714 -39.5064 -157.7944 -37.4301 78.9348 -41.4334 78.9309 -164.7041 12.3551 -168.2917 -112.6752 66.678 131.0277 -49.6191 -87.3531 89.3354 35.6575 -147.654 152.9296 -30.3819 78.292 -99.2245 -40.9285 141.555 -159.2791 23.2044 174.4545 -5.0863 -2.2172 178.242 -175.462 4.3353 1.2808 -178.922 -177.7049 3.4991 -0.1168 -178.9128 176.9587 -3.3027 -0.5604 179.1782 179.3208 1.2333 -1.1345 -179.2221 0.7254 -179.1256 -179.0725 1.0765 -174.0451 0.3928 4.7896 179.2275 176.0468 0.9642 -3.7008 -178.7834 0.5134 -177.5773 178.9022 0.8114 -179.4963 -1.7645 0.3551 178.0869 3.6861 -175.585 178.5933 -0.6778 -5.2369 174.0419 -179.2747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.2311999999997 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0.00000 0.01155 -0.00902 0.00869 -0.02532 -0.05362 -0.01904 0.01786 0.06532 0.01536 0.02347 0.00124 0.00998 0.01953 -0.03164 -0.03841 -0.01082 -0.01647 -0.01354 0.00023 -0.00781 -0.00320 -0.00092 0.01128 0.01892 -0.01378 0.00054 0.01224 -0.01466 0.04851 -0.00589 0.01187 -0.00118 0.00111 0.02405 0.01570 0.04455 0.00263 0.00507 -0.00442 0.02639 0.02655 0.04216 -0.00548 -0.01748 0.00790 -0.01546 0.00479 0.03585 -0.02237 0.00587 -0.08784 0.07419 -0.05386 0.01869 0.03464 0.00328 -0.05139 0.03927 -0.02415 -0.02867 0.01228 -0.00363 -0.04063 0.03892 0.06337 -0.06049 0.03625 -0.05877 0.05822 -0.06192 -0.00403 -0.02976 0.01652 0.02521 -0.03161 -0.00996 -0.01887 0.01015 -0.02875 0.01933 -0.05010 -0.03820 0.01811 0.05397 -0.00533 -0.11236 -0.04071 -0.02287 -0.07100 0.00911 -0.15963 0.04194 -0.12455 -0.04227 -0.14903 0.03970 0.15741 -0.21417 0.13011 0.05587 0.00227 -0.01818 -0.09352 0.06617 -0.03091 -0.01531 0.10699 0.05769 -0.05898 0.02722 0.20359 0.03868 -0.05331 -0.14771 -0.19117 -0.16210 -0.18845 -0.19933 0.39507 -0.05096 -0.63742 -0.46925 0.09616 0.70913 -0.21503 0.00950 0.02102 0.05075 0.28721 -0.03102 0.20919 0.11462 0.34757 0.19999 0.07550 -0.24026 0.13914 -0.14278 -0.01857 -0.06925 -0.11828 -0.09922 -0.03697 0.00685 -0.01817 -0.00010 0.00827 -0.01094 0.11084 -0.02083 -0.06679 -0.02663 0.03420 0.01662 0.00132 0.00854 -0.00127 -0.00048 0.00263 -0.01626 -0.00922 0.01711 -0.00605 0.00250 -0.00147 0.00169 0.00130 0.00055 -0.00079 0.00007 -0.00090 -0.00094 -0.00102 -0.00218 -0.00123 -0.00354 -0.00055 0.00089 -0.00076 -0.00548 -0.00042 -0.00388 0.00291 0.00001 -0.00001 -0.00003 -0.00018 -0.00034 -0.00039 -0.00002 0.00013 -0.00001 0.00002 0.00000 0.00003 0.00020 -0.00065 -0.00138 -0.00043 -0.00009 0.00441 0.00002 0.00010 0.00003 0.00001 0.00011 0.00002 0.00000 0.00013 0.00001 0.00023 0.00052 -0.00024 0.00047 0.00027 0.00403 0.00186 -0.01096 0.00002 -0.00021 0.00043 -0.00159 -0.00225 -0.00275 0.00090 -0.00003 -0.00284 0.00070 0.00169 0.00090 -0.00382 -0.00184 0.00900 0.00007 0.00636 0.00484 -0.00511 0.01826 0.00357 -0.01111 -0.00127 -0.00818 0.02891 0.01233 -0.00375 0.03426 -0.01424 0.00260 -0.00586 0.00748 -0.00366 0.02464 -0.01985 -0.02077 -0.00032 -0.00472 -0.00562 0.02510 -0.07805 -0.05408 -0.02176 -0.01253 -0.03819 -0.00235 0.01956 0.01759 -0.01934 0.02560 0.00877 -0.00113 0.01531 -0.01291 -0.00675 0.01211 -0.00390 -0.02682 0.00727 0.09232 0.00017 0.02210 0.00227 -0.01178 -0.03047 0.12942 0.00317 0.05771 0.09765 -0.03174 0.00038 -0.01206 -0.02088 0.01236 0.01427 -0.03409 -0.12562 -0.09753 -0.02964 0.02182 0.05311 -0.05885 0.10933 -0.02969 0.07114 0.09118 0.10958 0.12147 -0.22391 -0.04343 -0.24424 0.44377 -0.10899 0.24599 -0.08700 -0.01275 -0.93808 0.60199 -0.25196 0.02413 0.10250 -0.29575 -0.03195 -0.64458 0.39541 0.59084 0.44818 0.02814 0.00128 -0.98935 -0.08899 -0.11728 -0.02572 0.52234 0.37667 -0.44782 -0.17080 -0.32042 0.09267 0.15565 0.21468 -0.06401 0.07056 -0.25454 -0.49112 -0.07681 0.11002 0.46724 0.19872 0.13043 0.07853 0.12557 0.08210 -0.18145 -0.23587 -0.10122 -0.13842 -0.11691 0.02669 -0.09974 -0.03798 -0.07002 0.12013 0.16268 -0.07635 0.09848 0.02362 -0.04134 0.29819 -0.05492 0.09837 -0.05559 0.01156 0.12182 0.11807 0.10032 -0.06817 -0.01058 -0.07971 0.17388 0.15643 0.13458 -0.05700 -0.14366 -0.01708 -0.09661 0.02803 0.21818 -0.04785 -0.04882 -0.28828 0.21240 -0.16365 0.00896 0.13049 -0.02227 -0.12368 0.09155 -0.09319 -0.06088 0.05390 -0.08864 -0.04966 0.05143 0.10496 0.01785 0.04429 -0.31912 -0.05814 0.00729 0.02893 0.03520 -0.03112 0.00067 -0.01416 0.07276 0.02634 -0.10287 -0.05995 0.10185 -0.06670 0.03687 0.31011 -0.16058 -0.08970 -0.02707 0.04173 -0.01743 0.11055 -0.00331 -0.45185 0.09041 -0.29169 -0.00342 0.36089 -0.31895 -0.80954 0.39433 -0.58575 -0.37371 0.54283 0.19006 0.39861 -0.52361 0.12968 -0.09847 -0.72509 -0.53368 -0.00731 -0.23828 -0.29417 0.17653 -0.04944 0.18698 0.05878 0.29049 0.13380 0.30364 -0.84726 0.06767 1.20086 0.70247 0.08584 -1.41445 0.53756 -0.22147 0.06268 -0.27107 -0.59723 -0.02398 0.28651 0.03479 0.20373 -0.03596 0.25212 0.18478 -0.17080 0.12554 0.01311 -0.02506 0.21885 0.02076 0.11049 -0.02827 0.03679 0.04728 -0.06166 0.03699 -0.16951 0.06270 0.20751 -0.10184 -0.13471 0.13951 -0.00227 0.00048 -0.00535 0.00780 -0.01369 0.12123 0.07287 -0.13589 0.04787 -0.03462 0.01575 0.02035 -0.01152 -0.00994 0.05043 0.00800 0.00787 -0.00601 -0.01221 0.02371 -0.00378 -0.00325 0.00226 -0.00507 0.00535 0.01278 0.00120 0.01946 0.02574 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -2.7297 3.5887 2.6366 5.2233 -181.0127 -173.9384 -163.8634 7.6078 20.9101 -4.4595 -8.0746 -1.0002 9.0748 7.6078 20.9101 -4.4595 -169.8251 9.1188 -5.8421 -23.3598 59.6422 60.1534 -18.8395 36.3109 13.8031 -7.4507 -7577.7844 -4772.8014 -2132.0285 407.3844 292.0299 -35.9634 -119.0767 95.9987 52.7732 -1963.0901 -1496.6133 -1107.4201 -186.2883 60.1569 -12.0636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2311999999997 AuxInfo=1/0/N:27,28,29,17,21,11,12,16,19,18,10,26,14,15,8,9,22,20,23,24,25,13,2,5,6,7,1,4,3/E:(1,2)(9,10)(19,20)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:53OO1OOOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s8;s9;s1s2s9;s11;s12;s14;s14;s15;s15;s3s16;s17;s4s20s21;s5s19;s6s18;s7s23s24;s3s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s21;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2331591 0.1309463 0.1106752 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= 313 315 316 317 317 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 21474 LenP2D= 65935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.68D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 318 318 318 318 318 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1377.00488689332 -1377.02827519501 -0.023388301689 -1377.31658499418 -0.288309799170 -1377.11156313879 0.205021855390 -1377.43311095825 -0.321547819457 -1377.44801253616 -0.014901577912 -1377.45044488864 -0.002432352483 -1377.45075178189 -0.000306893252 -1377.45076166645 -0.000009884553 -1377.45070821574 0.000053450709 -1377.45071535771 -0.000007141973 -1377.45071284998 0.000002507733 -1377.45071615741 -0.000003307434 -1377.45071625633 -0.000000098922 -1377.45071626126 -0.000000004932 -1377.45071626157 -0.000000000308 -1377.45071626174 -0.000000000171 -1377.45071626166 0.000000000080 -1377.45071626 18 1.373653169170e+03 -9.106014404868e+03 3.411316423357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 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. -1.07395470e+00 1.41192020e+00 1.03733777e+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 8 8 8 8 8 8 8 6 6 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 0.039544162 -0.004580648 -0.007180678 0.014443265 -0.015949838 -0.027909693 -0.010326632 -0.002933019 -0.018448882 -0.021334721 0.010091370 -0.000281256 -0.018648951 -0.017245174 0.030524725 -0.020682407 -0.031739669 -0.011245366 -0.022309059 0.032502695 -0.009795224 -0.005182971 0.012865810 0.003923096 0.000378616 0.004921184 0.005743734 -0.000998974 0.002194037 0.025172861 0.000240499 0.013576169 0.002153729 -0.008163217 -0.018318619 -0.002590440 -0.015716140 0.000052789 -0.003942985 0.025664181 -0.005738970 0.005815089 0.025020005 -0.006129540 0.003858325 -0.005317492 -0.001452927 -0.012430399 0.000712925 0.000394810 0.005338304 -0.001357661 -0.000934307 -0.009463991 -0.002056604 0.003275631 0.007867662 0.039100517 -0.018148098 0.003797197 -0.003202939 0.006271934 0.013154425 0.025201678 0.003257112 0.036397880 0.017682090 0.001019568 -0.004942678 0.018694902 0.003176143 0.000838619 -0.000394433 -0.005511243 0.002384267 -0.063689200 0.013719453 -0.038487556 -0.003245278 0.015381639 0.002267709 -0.004128774 0.011467654 -0.010325135 -0.010001768 -0.014420720 0.005909714 -0.006115945 -0.000110934 0.002148869 -0.006081989 -0.000226660 -0.002843086 0.004061002 0.003616149 -0.000036001 0.000076542 -0.005256287 0.006480567 0.003235521 -0.003759294 -0.005272090 0.003740560 0.001168059 0.005220526 0.002357830 -0.001716084 -0.006035817 0.003853412 0.002317800 0.006156872 0.003070206 -0.002763977 -0.005249438 0.004650119 0.000466802 0.003592526 0.001276944 -0.002823817 -0.005089050 0.001821560 0.000814190 0.005643334 -0.004004200 0.004199410 0.003857884 0.000541170 0.006023046 -0.003740279 -0.004955095 -0.005224126 0.001067053 -0.002668779 0.004706695 -0.006699931 0.008119358 0.007043318 -0.001202483 -0.003295655 -0.001549249 0.004839751 -0.002895715 -0.004438730 -0.002535497 0.007500232 0.005353668 -0.003838945 -0.003223443 0.008242596 0.002726280 0.002157435 -0.003386392 0.008088018 -0.004281432 0.004014557 -0.001064954 0.001134743 -0.007775967 -0.004317164 0.063689200 0.012524398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1377.50115337172 -1377.50117359252 -0.000020220798 -1377.50117326431 0.000000328211 -1377.50117377503 -0.000000510725 -1377.50117379837 -0.000000023331 -1377.50117380462 -0.000000006251 -1377.50117380508 -0.000000000462 -1377.50117380513 -0.000000000053 -1377.50117381 8 1.371048022788e+03 -9.110749584707e+03 3.415570955445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 939524096 MDV= 939289875 LenX= 939289875 LenY= 939175190 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V -18.818146 -18.817526 -18.806186 -18.791989 -18.784883 -18.781369 -18.760790 -10.026033 -10.021153 -9.977515 -9.976552 -9.967383 -9.966828 -9.966724 -9.963668 -9.947582 -9.941962 -9.935355 -9.933420 -9.932708 -9.929038 -9.925075 -9.923671 -9.922484 -9.918398 -9.917907 -9.917795 -9.907195 -9.903884 -1.034848 -1.006391 -0.972633 -0.955194 -0.951101 -0.944944 -0.941140 -0.799821 -0.786227 -0.763536 -0.724928 -0.701906 -0.696762 -0.689872 -0.677841 -0.650623 -0.646802 -0.628640 -0.618832 -0.613045 -0.598432 -0.574191 -0.562278 -0.547025 -0.540803 -0.524807 -0.506966 -0.479235 -0.474699 -0.472343 -0.470551 -0.463212 -0.459877 -0.453963 -0.448574 -0.433004 -0.431523 -0.422623 -0.419198 -0.410430 -0.407463 -0.406542 -0.401842 -0.397614 -0.391132 -0.389753 -0.384428 -0.381125 -0.372272 -0.371652 -0.366840 -0.361014 -0.359570 -0.350655 -0.345472 -0.335820 -0.334415 -0.332900 -0.322015 -0.319984 -0.314003 -0.312590 -0.307895 -0.305256 -0.300166 -0.298563 -0.280807 -0.277097 -0.256960 -0.253568 -0.241632 -0.230852 -0.225724 -0.223706 -0.205325 -0.196995 -0.192194 -0.056419 -0.048284 -0.041381 -0.037646 -0.036479 0.012539 0.018733 0.031420 0.039369 0.046512 0.050935 0.060214 0.068895 0.071173 0.079558 0.084351 0.088240 0.090194 0.100716 0.101869 0.108644 0.112729 0.114734 0.117867 0.123580 0.131102 0.134451 0.138585 0.138800 0.144265 0.148798 0.150768 0.152139 0.152849 0.159209 0.166405 0.168040 0.171141 0.174437 0.177709 0.181390 0.187794 0.189982 0.193908 0.197978 0.199728 0.201052 0.206125 0.210558 0.219680 0.223370 0.225737 0.230590 0.236354 0.239827 0.242338 0.251524 0.256411 0.271565 0.275660 0.281335 0.284678 0.288634 0.291824 0.298177 0.299175 0.302646 0.308869 0.310187 0.313644 0.317310 0.320948 0.321181 0.327534 0.332215 0.336616 0.342134 0.350636 0.354130 0.361182 0.365534 0.369076 0.371357 0.376041 0.381999 0.389032 0.393017 0.397871 0.400230 0.404362 0.409821 0.415003 0.418081 0.420366 0.428277 0.435908 0.441274 0.445439 0.457740 0.463864 0.468835 0.475633 0.486289 0.492652 0.501350 0.505635 0.510923 0.520999 0.535549 0.545727 0.557284 0.562699 0.567876 0.572383 0.593610 0.594720 0.597959 0.609036 0.612835 0.617831 0.628060 0.640211 0.653897 0.661607 0.665727 0.695529 0.705577 0.716379 0.734613 0.738764 0.747012 0.765968 0.769715 0.777718 0.783997 0.794884 0.805313 0.815195 0.826819 0.837613 0.845745 0.852651 0.860437 0.867117 0.875979 0.880891 0.899968 0.905941 0.914302 0.926714 0.929445 0.931949 0.939240 0.947968 0.952462 0.958311 0.972381 0.978157 0.993452 0.998453 1.011570 1.029438 1.036246 1.044506 1.054077 1.064829 1.078748 1.084400 1.093809 1.104578 1.122878 1.127105 1.136690 1.142898 1.147715 1.151038 1.163290 1.175806 1.185174 1.189849 1.193499 1.200410 1.206901 1.220243 1.234017 1.242992 1.260259 1.271878 1.307712 1.316878 1.368734 1.390152 1.412132 1.430947 1.478463 1.499500 1.668446 1.726330 1.749800 1.751127 1.777016 1.796629 1.812847 22.290016 22.298184 22.420837 22.462655 22.496542 22.518281 22.534551 22.539638 22.542913 22.559533 22.569478 22.588015 22.599731 22.621570 22.664719 22.668728 22.685117 22.695940 22.701541 22.709992 22.775438 22.796767 41.498819 41.530028 41.545416 41.552074 41.558364 41.575059 41.578202 29.116264 29.116380 29.115702 29.117474 29.117422 29.117222 29.116844 15.955850 15.959200 15.953619 15.953705 15.955628 15.955434 15.957990 15.954797 15.958472 15.958093 15.958157 15.956170 15.957358 15.955910 15.954926 15.955234 15.953916 15.956281 15.956210 15.955320 15.953229 15.953026 2.303934 2.469500 2.411439 2.540075 2.813604 2.649080 2.737791 1.532312 1.545115 1.535627 1.573528 1.705124 1.689040 1.715958 1.673084 1.643645 1.630917 1.605458 1.640389 1.778680 1.712147 1.585209 1.669179 1.582379 1.584858 1.580503 1.735900 1.599232 1.629953 1.342537 1.365328 1.355831 1.305798 1.523806 1.544176 1.488035 1.574020 1.379079 1.265513 1.273485 1.357669 1.252857 1.483933 1.237865 1.340748 1.290861 1.308815 1.289044 1.559482 1.464160 1.768996 1.286726 1.478741 1.454191 1.364094 1.528253 1.999789 1.677329 1.561088 1.632341 1.972901 1.675211 1.855324 1.526210 1.912193 1.805631 1.772978 1.577095 2.144727 2.308379 1.960606 1.485736 2.234970 2.249800 1.754673 1.893005 1.920488 1.933382 1.629836 1.663895 1.838543 1.661260 1.929531 2.056787 1.799134 2.144770 1.775164 1.900489 1.904506 1.466893 1.400289 1.685056 1.651600 1.417549 1.343677 1.391133 1.440593 1.491497 1.528893 1.498411 1.540330 1.452469 1.421651 1.364160 1.347465 1.468797 1.400006 1.497024 1.334937 1.378235 1.353741 1.488431 1.481613 1.548453 1.490368 1.511894 1.648901 1.286095 1.612727 1.836203 1.630359 1.868629 1.625539 2.275444 1.505496 1.869329 1.421011 1.616327 1.320948 1.741289 1.544992 1.650146 1.492086 1.440630 1.455803 1.570826 1.920177 1.762238 1.646060 1.687831 1.859812 1.674635 1.679688 1.541439 1.630963 1.835934 1.968051 2.007601 1.726992 1.910200 1.760778 1.681208 1.867835 1.767654 1.800234 1.806878 1.947019 1.599020 1.878223 2.004504 1.937304 2.082117 1.961480 2.021763 1.887654 1.863219 2.402321 2.237582 2.119498 1.742047 1.765004 2.220401 1.879461 1.979205 2.284746 1.881903 2.027844 1.678826 1.964177 1.942629 1.851751 2.266708 2.523318 1.863474 2.122764 2.419986 2.291684 2.065261 2.297867 2.471757 2.125171 2.575302 2.203087 2.409895 3.191928 2.393644 2.442638 2.164185 2.336011 2.241843 2.390304 2.194006 2.295101 2.120299 2.443306 2.404255 2.459617 2.486979 2.381511 2.622578 2.430309 2.555841 2.430435 2.594691 2.625431 2.569046 2.650351 2.542068 2.710355 2.690822 2.646681 2.777754 2.686287 2.918807 2.708274 2.810403 2.718163 2.863257 2.769402 2.950358 2.820961 2.803540 2.841422 2.806349 2.766538 2.908125 2.932598 2.993995 2.952930 2.843661 2.922640 2.814455 2.759466 2.927785 2.737264 3.059144 2.796976 2.969542 2.687421 2.757318 2.699358 2.825690 2.807205 2.708792 2.768027 2.859124 2.772746 2.883605 2.791107 2.916986 2.872851 2.794473 2.855358 2.824021 2.838398 2.838528 2.844498 2.855467 2.858823 2.992797 2.925271 3.011879 3.034977 5.052237 5.357180 5.367092 5.358953 5.500765 5.503182 5.471253 57.405449 57.406009 57.406482 57.393169 57.410086 57.392164 57.392084 57.393556 57.408103 57.413295 57.405697 57.407754 57.406078 57.401460 57.401289 57.373049 57.385609 57.399566 57.397672 57.399436 57.385854 57.386556 105.848693 105.844102 105.841838 105.837883 105.839940 105.839083 105.839632 1.371048022788D+03 PT36254.600S 2017-04-13T02:31:36.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85932 0.95248 0.85928 1.20186 1.21903 1.03329 0.33445 0.39400 0.16412 1.13249 0.85918 0.97592 0.84311 1.30560 1.02396 1.06528 0.42955 0.32209 0.24726 1.13234 0.85926 0.95364 0.89466 1.03347 1.25644 1.15592 0.18911 0.39670 0.34972 1.13233 0.85927 0.95369 0.89308 1.10430 1.28028 1.06207 0.28149 0.42161 0.22728 1.13214 0.85962 0.92869 0.88735 1.32846 1.02282 1.14190 0.44105 0.21051 0.32548 1.13214 0.85962 0.92898 0.88793 1.28449 1.14848 1.05971 0.40552 0.36328 0.20547 1.13213 0.85962 0.92804 0.88711 0.99707 1.14864 1.34728 0.16884 0.35174 0.44070 1.17425 0.81397 0.72737 0.55323 0.89004 0.87401 0.89251 0.07709 0.01229 0.13609 1.17422 0.81394 0.72971 0.57893 0.88762 0.88434 0.90468 0.10345 0.04000 0.12610 1.17432 0.81409 0.74609 0.62582 0.87833 0.94497 0.80477 0.11238 0.21154 0.07159 1.17420 0.81404 0.71988 0.71794 0.88937 0.87765 0.93562 0.13254 0.10292 0.27093 1.17418 0.81404 0.71886 0.73488 0.87837 0.89024 0.93979 0.09041 0.15491 0.25416 1.17454 0.81382 0.80438 0.21295 0.87917 0.76983 0.83113 0.15829 0.13986 0.05175 1.17433 0.81390 0.75442 0.35759 0.88708 0.82327 0.90331 -0.13954 0.07797 -0.27244 1.17432 0.81385 0.75562 0.35011 0.90708 0.79612 0.91567 -0.19996 0.11695 -0.32646 1.17424 0.81398 0.74447 0.54087 0.89615 0.84609 0.93276 0.14885 0.22882 0.20468 1.17432 0.81405 0.74682 0.54403 0.90029 0.82762 0.91569 0.15508 0.19125 0.17764 1.17428 0.81392 0.74526 0.57008 0.91849 0.81708 0.92650 0.18780 0.24745 0.22839 1.17428 0.81390 0.74681 0.55360 0.92084 0.81547 0.92550 0.19301 0.24523 0.20773 1.17425 0.81381 0.77506 0.26391 0.91440 0.89774 0.81169 0.00996 0.13466 0.03661 1.17428 0.81409 0.74666 0.51887 0.90593 0.84343 0.90991 0.06993 0.22253 0.13902 1.17424 0.81388 0.77407 0.26545 0.78969 0.86822 0.97183 0.01030 0.15681 0.03063 1.17433 0.81378 0.76819 0.29476 0.93583 0.83824 0.80704 -0.05578 0.17674 -0.02204 1.17433 0.81380 0.76891 0.28771 0.91213 0.83018 0.83802 -0.05762 0.16848 -0.02598 1.17428 0.81378 0.76215 0.32776 0.78534 0.86634 0.94799 0.00620 0.19995 0.15026 1.17445 0.81397 0.77244 0.60415 0.86045 0.93573 0.76289 0.08534 0.17457 0.07996 1.17431 0.81429 0.74896 0.67612 0.97631 0.69967 0.98331 0.19092 0.05468 0.20909 1.17431 0.81431 0.74902 0.67079 0.97197 0.83429 0.85223 0.19265 0.13358 0.13302 1.17430 0.81432 0.74802 0.67189 0.89242 0.81476 0.95357 0.15997 0.12467 0.17904 0.52111 0.21009 0.51843 0.19484 0.51840 0.24593 0.52084 0.25426 0.51709 0.24450 0.51810 0.26823 0.51450 0.23155 0.51799 0.26318 0.51718 0.22567 0.51978 0.23430 0.51555 0.21186 0.51803 0.23486 0.51609 0.22888 0.51970 0.24092 0.51957 0.24202 0.51734 0.24926 0.52042 0.25707 0.51764 0.25336 0.51729 0.25089 0.51872 0.26291 0.51773 0.25593 0.51748 0.25085 0.51792 0.25568 0.51737 0.24999 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 O O O O O O O C C 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 -0.150145 -0.204427 -0.221267 -0.215400 -0.278023 -0.275635 -0.261168 -0.150857 -0.242985 -0.383904 -0.635098 -0.649852 0.164274 0.620122 0.696681 -0.530914 -0.446792 -0.629236 -0.596371 0.167891 -0.344648 0.144886 0.268904 0.290029 -0.034054 -0.263957 -0.527655 -0.526181 -0.532956 0.268803 0.286734 0.235668 0.224900 0.238411 0.213675 0.253946 0.218831 0.257148 0.245916 0.272599 0.247114 0.255029 0.239386 0.238410 0.233401 0.222514 0.228993 0.231828 0.218369 0.226342 0.231674 0.226405 0.232640 0.00000 -18.78137 -18.76079 -10.02603 -10.02115 -9.97752 -9.97655 -9.96738 -9.96683 -9.96672 -9.96367 -9.94758 -9.94196 -9.93536 -9.93342 -9.93271 -9.92904 -9.92508 -9.92367 -9.92248 -9.91840 -9.91791 -9.91780 -9.90720 -9.90388 -1.03485 -1.00639 -0.97263 -0.95519 -0.95110 -0.94494 -0.94114 -0.79982 -0.78623 -0.76354 -0.72493 -0.70191 -0.69676 -0.68987 -0.67784 -0.65062 -0.64680 -0.62864 -0.61883 -0.61305 -0.59843 -0.57419 -0.56228 -0.54702 -0.54080 -0.52481 -0.50697 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0.31019 0.31364 0.31731 0.32095 0.32118 0.32753 0.33221 0.33662 0.34213 0.35064 0.35413 0.36118 0.36553 0.36908 0.37136 0.37604 0.38200 0.38903 0.39302 0.39787 0.40023 0.40436 0.40982 0.41500 0.41808 0.42037 0.42828 0.43591 0.44127 0.44544 0.45774 0.46386 0.46883 0.47563 0.48629 0.49265 0.50135 0.50563 0.51092 0.52100 0.53555 0.54573 0.55728 0.56270 0.56788 0.57238 0.59361 0.59472 0.59796 0.60904 0.61283 0.61783 0.62806 0.64021 0.65390 0.66161 0.66573 0.69553 0.70558 0.71638 0.73461 0.73876 0.74701 0.76597 0.76971 0.77772 0.78400 0.79488 0.80531 0.81519 0.82682 0.83761 0.84575 0.85265 0.86044 0.86712 0.87598 0.88089 0.89997 0.90594 0.91430 0.92671 0.92944 0.93195 0.93924 0.94797 0.95246 0.95831 0.97238 0.97816 0.99345 0.99845 1.01157 1.02944 1.03625 1.04451 1.05408 1.06483 1.07875 1.08440 1.09381 1.10458 1.12288 1.12711 1.13669 1.14290 1.14771 1.15104 1.16329 1.17581 1.18517 1.18985 1.19350 1.20041 1.20690 1.22024 1.23402 1.24299 1.26026 1.27188 1.30771 1.31688 1.36873 1.39015 1.41213 1.43095 1.47846 1.49950 1.66845 1.72633 1.74980 1.75113 1.77702 1.79663 1.81285 22.29002 22.29818 22.42084 22.46265 22.49654 22.51828 22.53455 22.53964 22.54291 22.55953 22.56948 22.58802 22.59973 22.62157 22.66472 22.66873 22.68512 22.69594 22.70154 22.70999 22.77544 22.79677 41.49882 41.53003 41.54542 41.55207 41.55836 41.57506 41.57820 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81815 -18.81753 -18.80619 -18.79199 -18.78488 -18.78137 -18.76079 -10.02603 -10.02115 -9.97752 -9.97655 -9.96738 -9.96683 -9.96672 -9.96367 -9.94758 -9.94196 -9.93536 -9.93342 -9.93271 -9.92904 -9.92508 -9.92367 -9.92248 -9.91840 -9.91791 -9.91780 -9.90720 -9.90388 -1.03485 -1.00639 -0.97263 -0.95519 -0.95110 -0.94494 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85920 0.96015 0.88352 1.16831 1.17268 1.05673 0.34692 0.36610 0.24332 1.13254 0.85913 0.97933 0.85183 1.29620 1.02778 1.05046 0.43287 0.30315 0.27788 1.13241 0.85924 0.95126 0.92319 0.95255 1.30537 1.14628 0.17421 0.46338 0.37520 1.13242 0.85924 0.95343 0.91399 1.03532 1.23452 1.13397 0.27075 0.40779 0.32457 1.13233 0.85942 0.93996 0.91633 1.25365 1.05629 1.11683 0.39788 0.28397 0.34987 1.13232 0.85942 0.94138 0.90679 1.22217 1.13336 1.07455 0.36516 0.37691 0.28011 1.13231 0.85942 0.93390 0.93653 0.96496 1.15898 1.30355 0.19904 0.40091 0.44303 1.17435 0.81402 0.72502 0.58663 0.87197 0.85697 0.88504 0.06225 0.01885 0.13867 1.17432 0.81398 0.72623 0.61580 0.86718 0.86571 0.89676 0.09863 0.03381 0.13286 1.17444 0.81410 0.74627 0.65238 0.87250 0.89716 0.80876 0.11188 0.18620 0.09815 1.17426 0.81410 0.71988 0.72933 0.87944 0.86856 0.92666 0.13572 0.11784 0.26423 1.17426 0.81409 0.71903 0.74641 0.85973 0.88344 0.93212 0.08650 0.15982 0.26145 1.17468 0.81383 0.80527 0.26065 0.85634 0.77557 0.79510 0.15293 0.12138 0.07357 1.17439 0.81397 0.75293 0.39802 0.88329 0.81583 0.87914 -0.15711 0.06929 -0.20812 1.17439 0.81394 0.75483 0.38982 0.89253 0.78075 0.90920 -0.17042 0.15172 -0.32248 1.17431 0.81402 0.74524 0.56248 0.89005 0.83437 0.91547 0.12716 0.23193 0.20556 1.17437 0.81408 0.74738 0.56557 0.90059 0.82057 0.89350 0.14576 0.19735 0.15903 1.17432 0.81397 0.74343 0.60023 0.89568 0.81477 0.92724 0.18227 0.25501 0.16862 1.17433 0.81396 0.74458 0.58795 0.89638 0.80853 0.93003 0.20284 0.24117 0.20454 1.17438 0.81389 0.77095 0.32388 0.88285 0.87287 0.80562 -0.02557 0.12803 0.04257 1.17433 0.81413 0.74657 0.53844 0.90142 0.83893 0.89390 0.05955 0.22588 0.15883 1.17438 0.81393 0.77018 0.33466 0.76234 0.85961 0.94266 -0.00766 0.16456 0.01880 1.17443 0.81384 0.76600 0.34561 0.90551 0.82850 0.80156 -0.07612 0.18975 -0.03080 1.17444 0.81386 0.76728 0.34801 0.91170 0.82392 0.79896 -0.09860 0.16926 0.01067 1.17435 0.81387 0.75377 0.39162 0.75695 0.86821 0.93095 -0.00687 0.21634 0.08418 1.17461 0.81395 0.77474 0.64340 0.80585 0.91922 0.76864 0.05972 0.16441 0.10161 1.17437 0.81426 0.74584 0.70819 0.92839 0.71928 0.97914 0.18653 0.07952 0.19845 1.17436 0.81429 0.74668 0.70453 0.89064 0.83039 0.90845 0.16173 0.13694 0.16698 1.17439 0.81429 0.74678 0.70028 0.85765 0.83779 0.92679 0.14982 0.14369 0.17711 0.51532 0.22284 0.51344 0.21002 0.51476 0.25317 0.51514 0.25902 0.51220 0.25474 0.51384 0.27678 0.50943 0.24039 0.51369 0.26718 0.51152 0.23946 0.51575 0.25021 0.51061 0.21990 0.51202 0.23621 0.51129 0.23548 0.51501 0.24396 0.51180 0.22947 0.51049 0.24613 0.51406 0.24046 0.51390 0.26047 0.51408 0.25957 0.51104 0.24040 0.51005 0.24839 0.50995 0.23520 0.51435 0.26029 0.51197 0.25223 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 O O O O O O O C C 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 -0.189402 -0.211167 -0.283102 -0.266007 -0.306512 -0.292174 -0.332642 -0.133754 -0.225268 -0.361828 -0.630011 -0.636838 0.170690 0.578351 0.625730 -0.500603 -0.418192 -0.575531 -0.604300 0.210537 -0.351962 0.166552 0.281714 0.280508 0.016629 -0.226166 -0.533971 -0.535010 -0.528590 0.261838 0.276543 0.232066 0.225840 0.233068 0.209375 0.250179 0.219130 0.249015 0.234041 0.269490 0.251764 0.253230 0.241037 0.258732 0.243379 0.245478 0.225630 0.226353 0.248561 0.241559 0.254847 0.225356 0.235807 0.00000 -1.66923698e+00 1.36785528e+00 1.34376957e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2428 3.4767 3.4155 6.4618 -171.9404 -181.4415 -167.0217 14.6381 18.3549 -3.9398 1.5275 -7.9737 6.4462 14.6381 18.3549 -3.9398 -259.3747 15.4373 0.8863 -32.1786 85.0739 65.3976 -18.0292 39.6921 33.2402 -15.1867 -8377.9565 -4041.1927 -2026.0215 791.4003 283.4642 290.3924 -150.5706 16.2407 -73.7515 -2067.1819 -1574.4695 -1000.6178 -215.5632 66.7806 63.7826 0 -1377.5011738 8.809E-9 1.273E-5 1.1356603,-5.9282167,4.7925565,10.8830345,13.646395,-2.9291157 C01 [X(C22H24O7)] -1.669237 1.3678553 1.3437696 @ 0.000048439 0.000002900 -0.000016065 -0.000000632 -0.000010976 0.000012371 -0.000038467 -0.000000781 -0.000036849 -0.000046626 0.000012206 -0.000006259 -0.000002140 -0.000000835 0.000002011 -0.000001570 0.000005862 -0.000012155 0.000006242 0.000018304 -0.000008330 0.000021353 -0.000001552 0.000009855 -0.000000961 -0.000018866 0.000011422 -0.000033225 0.000016725 0.000009546 0.000004653 -0.000014086 -0.000008217 -0.000004429 -0.000006242 -0.000006646 -0.000026443 0.000015220 -0.000038547 0.000007867 0.000000102 0.000001917 -0.000006154 -0.000007715 -0.000007106 -0.000006327 0.000012224 0.000002358 -0.000009444 0.000000052 0.000002210 0.000003267 -0.000000738 0.000015176 -0.000010449 0.000010353 0.000003316 0.000044141 -0.000002761 0.000030596 0.000013828 0.000001344 -0.000012186 0.000031283 -0.000015697 0.000025472 0.000030933 -0.000009245 0.000019714 -0.000008709 0.000000609 -0.000014388 -0.000023396 -0.000004737 -0.000012301 0.000018840 0.000003874 0.000007003 -0.000002228 -0.000005089 -0.000010677 0.000016660 -0.000010587 0.000016503 -0.000000527 -0.000012958 0.000013768 0.000000076 0.000005850 0.000000581 -0.000000552 -0.000005110 0.000000802 0.000003798 -0.000010812 0.000004389 -0.000006741 -0.000011764 -0.000004295 0.000002314 0.000000463 -0.000003635 0.000000154 -0.000002411 -0.000000810 -0.000003171 0.000002944 -0.000006694 -0.000001806 -0.000003680 -0.000000949 -0.000001489 -0.000003203 -0.000001665 0.000003444 -0.000000695 0.000000127 -0.000001071 0.000000544 -0.000002402 0.000002836 -0.000000938 -0.000000215 0.000000690 -0.000000246 0.000004956 -0.000002197 0.000002137 0.000000454 -0.000002280 0.000005127 0.000005901 0.000001050 -0.000000517 -0.000004505 0.000007472 0.000004944 0.000004922 -0.000001611 0.000001764 0.000001018 -0.000010163 0.000009441 0.000003435 0.000006187 0.000010325 -0.000004353 -0.000013090 -0.000000522 0.000008490 -0.000001680 0.000009420 0.000000536 -0.000003345 0.000002641 0.000003757 -0.000004601 0.000007388 -0.000003358 376.2311999999997 AuxInfo=1/0/N:27,28,29,17,21,11,12,16,19,18,10,26,14,15,8,9,22,20,23,24,25,13,2,5,6,7,1,4,3/E:(1,2)(9,10)(19,20)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:53OO1OOOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s8;s9;s1s2s9;s11;s12;s14;s14;s15;s15;s3s16;s17;s4s20s21;s5s19;s6s18;s7s23s24;s3s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s21;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000002988 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H24O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 376.2311999999997 0 1 AuxInfo=1/0/N:27,28,29,17,21,11,12,16,19,18,10,26,14,15,8,9,22,20,23,24,25,13,2,5,6,7,1,4,3/E:(1,2)(9,10)(19,20)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:53OO1OOOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s8;s9;s1s2s9;s11;s12;s14;s14;s15;s15;s3s16;s17;s4s20s21;s5s19;s6s18;s7s23s24;s3s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s21;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5699.inp" -scrdir="/scratch/" chk=000002988-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000002988 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 16 16 16 16 16 16 16 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000070 0.100288 0.023605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.237231e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2946.6293906612 338 792 338 106 106 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 53 53 53 1.00e+00 60 F C22H24O7 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 0 376.2311999999997 AuxInfo=1/0/N:27,28,29,17,21,11,12,16,19,18,10,26,14,15,8,9,22,20,23,24,25,13,2,5,6,7,1,4,3/E:(1,2)(9,10)(19,20)(24,25)/CRV:4.3,5.3,8.3,9.3,10.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1/rA:53OO1OOOOOCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s8;s8;s9;s1s2s9;s11;s12;s14;s14;s15;s15;s3s16;s17;s4s20s21;s5s19;s6s18;s7s23s24;s3s4;s5;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s21;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2331591 0.1309463 0.1106752 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= 24753 NPrTT= 126934 LenC2= 21474 LenP2D= 65935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.68D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 317 318 318 318 318 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1377.09655249149 -1377.06361182210 0.032940669393 -1377.35654662715 -0.292934805046 -1377.18481266258 0.171733964562 -1377.47738814650 -0.292575483918 -1377.49721474446 -0.019826597956 -1377.50034395372 -0.003129209258 -1377.50077741799 -0.000433464274 -1377.50079520312 -0.000017785133 -1377.50107463218 -0.000279429055 -1377.50107944893 -0.000004816753 -1377.50107717788 0.000002271054 -1377.50108208186 -0.000004903983 -1377.50108242578 -0.000000343920 -1377.50108244335 -0.000000017573 -1377.50108244410 -0.000000000750 -1377.50108244416 -0.000000000061 -1377.50108244427 -0.000000000110 -1377.50108244 18 1.371048438993e+03 -9.110750090779e+03 3.415571178681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 939524096 MDV= 939289315 LenX= 939289315 LenY= 939174630 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523224 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= 760000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 5.66D+02 9.13D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 2.16D+02 2.29D+00. 159 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 8.32D-01 5.68D-02. 159 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 4.64D-04 1.40D-03. 113 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 6.13D-08 1.41D-05. 9 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 7.09D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 4.74D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 761 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.793 -7.245 204.162 12.312 38.456 222.219 571.832 -27.022 351.238 31.842 128.403 470.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14753.700S 2017-04-13T03:33:30.000+02:00 -18.81814 -18.81751 -18.80620 -18.79196 -18.78488 -18.78136 -18.76081 -10.02605 -10.02115 -9.97750 -9.97654 -9.96737 -9.96682 -9.96674 -9.96366 -9.94757 -9.94197 -9.93536 -9.93343 -9.93272 -9.92902 -9.92508 -9.92366 -9.92248 -9.91840 -9.91791 -9.91778 -9.90717 -9.90387 -1.03484 -1.00640 -0.97263 -0.95519 -0.95110 -0.94494 -0.94115 -0.79982 -0.78622 -0.76354 -0.72493 -0.70190 -0.69676 -0.68987 -0.67784 -0.65063 -0.64680 -0.62864 -0.61883 -0.61304 -0.59843 -0.57419 -0.56228 -0.54703 -0.54081 -0.52480 -0.50698 -0.47923 -0.47469 -0.47234 -0.47054 -0.46321 -0.45988 -0.45397 -0.44858 -0.43301 -0.43153 -0.42263 -0.41919 -0.41043 -0.40746 -0.40654 -0.40184 -0.39761 -0.39113 -0.38975 -0.38443 -0.38113 -0.37228 -0.37165 -0.36684 -0.36101 -0.35957 -0.35065 -0.34547 -0.33582 -0.33441 -0.33290 -0.32201 -0.31998 -0.31400 -0.31259 -0.30789 -0.30526 -0.30017 -0.29856 -0.28080 -0.27709 -0.25695 -0.25358 -0.24163 -0.23085 -0.22573 -0.22371 -0.20532 -0.19699 -0.19219 -0.05642 -0.04828 -0.04137 -0.03764 -0.03647 0.01256 0.01872 0.03139 0.03941 0.04651 0.05094 0.06021 0.06890 0.07118 0.07956 0.08435 0.08826 0.09020 0.10072 0.10187 0.10865 0.11274 0.11474 0.11787 0.12358 0.13110 0.13445 0.13858 0.13880 0.14426 0.14880 0.15078 0.15214 0.15284 0.15920 0.16640 0.16804 0.17116 0.17443 0.17772 0.18140 0.18780 0.19001 0.19390 0.19798 0.19975 0.20107 0.20613 0.21057 0.21968 0.22343 0.22572 0.23060 0.23636 0.23982 0.24234 0.25151 0.25643 0.27158 0.27567 0.28134 0.28468 0.28865 0.29182 0.29819 0.29915 0.30262 0.30886 0.31018 0.31364 0.31731 0.32094 0.32118 0.32754 0.33222 0.33662 0.34212 0.35063 0.35417 0.36118 0.36552 0.36906 0.37137 0.37604 0.38201 0.38904 0.39302 0.39791 0.40023 0.40437 0.40984 0.41501 0.41808 0.42037 0.42827 0.43591 0.44127 0.44547 0.45773 0.46390 0.46883 0.47563 0.48630 0.49266 0.50135 0.50564 0.51094 0.52102 0.53556 0.54574 0.55745 0.56270 0.56791 0.57241 0.59359 0.59473 0.59798 0.60905 0.61285 0.61787 0.62807 0.64023 0.65393 0.66161 0.66574 0.69552 0.70560 0.71638 0.73462 0.73876 0.74700 0.76597 0.76970 0.77770 0.78399 0.79490 0.80531 0.81520 0.82683 0.83763 0.84574 0.85264 0.86044 0.86713 0.87596 0.88088 0.89997 0.90594 0.91430 0.92671 0.92945 0.93195 0.93924 0.94797 0.95246 0.95832 0.97239 0.97815 0.99345 0.99845 1.01156 1.02944 1.03626 1.04450 1.05408 1.06484 1.07874 1.08439 1.09378 1.10457 1.12287 1.12711 1.13671 1.14291 1.14772 1.15103 1.16328 1.17580 1.18517 1.18986 1.19353 1.20041 1.20687 1.22026 1.23400 1.24299 1.26028 1.27189 1.30773 1.31690 1.36876 1.39016 1.41215 1.43094 1.47848 1.49950 1.66844 1.72634 1.74983 1.75111 1.77704 1.79667 1.81287 22.29002 22.29819 22.42083 22.46266 22.49654 22.51829 22.53454 22.53964 22.54292 22.55953 22.56948 22.58802 22.59973 22.62158 22.66473 22.66872 22.68511 22.69594 22.70154 22.71000 22.77545 22.79678 41.49880 41.53004 41.54542 41.55209 41.55834 41.57508 41.57821 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 O O O O O O O C C 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 -0.189322 -0.211130 -0.283297 -0.266133 -0.306587 -0.292142 -0.332725 -0.133627 -0.225395 -0.362168 -0.630237 -0.636848 0.170680 0.578915 0.625581 -0.500959 -0.418176 -0.575500 -0.604225 0.210903 -0.352011 0.166556 0.281815 0.280492 0.016905 -0.226121 -0.533965 -0.535188 -0.528543 0.261832 0.276584 0.232131 0.225933 0.233076 0.209385 0.250228 0.219160 0.249044 0.233988 0.269456 0.251610 0.253255 0.241054 0.258655 0.243402 0.245461 0.225627 0.226382 0.248613 0.241605 0.254843 0.225339 0.235788 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 27 28 29 O O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.189322 -0.211130 -0.283297 -0.266133 -0.306587 -0.292142 -0.332725 0.128204 0.051189 0.095896 -0.187777 -0.167460 0.170680 0.578915 0.625581 -0.251915 -0.184188 -0.306044 -0.352615 0.210903 -0.098755 0.166556 0.281815 0.280492 0.016905 0.273588 0.180525 0.181412 0.187428 0.00000 -1.77574843e+00 1.38379944e+00 1.18084717e+00 3.19793000e+02 -7.24496096e+00 2.04162230e+02 1.23120473e+01 3.84557903e+01 2.22219223e+02 -6.3133 -5.0515 -0.0007 -0.0006 -0.0005 6.3014 28.5425 31.0471 40.0099 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6687 30.9449 39.9984 44.1881 50.6563 57.0927 59.9484 71.7937 84.8419 89.8876 96.7015 126.1106 128.2864 151.6947 153.5414 155.1461 173.1935 181.3355 192.5521 196.3129 212.8775 224.3190 239.4635 249.5881 267.7149 292.3957 296.8806 318.4223 323.5216 341.0863 361.0361 398.5832 413.3231 420.9493 466.6585 469.9115 472.7762 508.9822 517.8578 547.3813 585.5779 591.6615 606.8713 622.8121 645.5702 648.6102 669.1323 674.8506 701.5669 713.6140 727.1219 759.7622 762.0222 777.3544 802.1326 821.7476 832.5478 846.7261 862.6553 864.4968 882.9550 884.7712 893.3950 906.9569 910.6805 925.5271 931.1970 938.4497 948.0193 968.6596 989.2580 1007.5500 1029.0007 1034.9690 1056.4207 1067.0381 1080.0455 1081.4424 1108.9317 1111.7485 1112.5714 1115.3305 1117.3321 1128.9449 1146.8251 1150.8936 1152.9152 1157.2181 1161.0654 1171.0856 1184.0801 1184.7950 1210.7486 1219.5223 1224.2580 1249.8255 1262.2536 1270.1459 1298.0472 1305.2000 1308.9329 1319.1104 1338.4430 1346.6873 1358.1956 1370.4646 1397.5346 1399.5606 1417.9779 1436.0896 1439.3808 1440.6715 1457.3947 1458.3794 1462.2522 1465.9124 1471.1797 1473.1535 1475.0320 1476.8658 1483.4642 1484.4397 1488.8791 1494.8594 1571.1237 1605.7542 1611.2703 1628.2589 1696.0962 2978.2400 2981.6458 2983.6322 2986.0995 2991.6162 2998.6003 3013.4798 3030.4158 3041.1566 3046.8464 3056.1430 3078.7660 3081.1694 3087.0262 3094.6231 3120.2429 3121.6747 3122.5146 3124.0622 3132.1990 3144.4348 3149.9343 3160.6889 3175.6860 5.0124 5.9782 4.8038 5.9302 5.2979 3.4185 5.6502 5.3617 3.3160 3.0772 3.4146 4.4116 6.7765 1.7781 2.9239 1.5434 3.4982 1.5701 1.5497 4.9374 1.6567 4.0485 4.1333 5.3327 3.9725 3.0242 3.5061 2.5914 4.0503 5.9396 4.9679 5.9534 3.4767 3.5567 5.0340 3.5455 4.9723 5.1572 4.7044 6.0730 4.8474 4.8557 6.5127 5.8326 4.6191 6.7230 4.1615 8.9214 5.7607 4.5335 5.0774 4.2880 4.0767 5.5138 1.8123 2.1719 5.7807 3.6681 2.3340 2.7625 1.7732 1.9359 1.6445 4.2461 3.3363 2.3847 1.3975 9.1379 2.9428 5.0188 2.8579 4.3463 3.6924 4.9797 3.2187 2.4030 2.2135 1.8331 2.7384 1.3323 1.2500 2.6903 1.2339 1.4565 1.0870 1.3068 1.1710 1.4012 1.4184 1.0871 1.6684 1.9659 1.4257 1.3347 1.4292 3.8551 1.4507 1.3592 2.0131 1.6496 1.4055 1.7967 1.3729 1.4522 7.0391 1.2492 3.8261 1.9140 1.2670 1.2170 4.0654 1.5781 1.3771 1.2018 1.0937 1.4591 1.2232 1.1276 1.2255 1.3510 1.0939 1.1837 1.2240 1.0574 7.3889 6.9649 7.7925 8.2480 12.5700 1.0293 1.0300 1.0304 1.0599 1.0596 1.0618 1.0643 1.0863 1.0875 1.0994 1.0988 1.1052 1.1040 1.1041 1.1063 1.1034 1.1054 1.1066 1.1039 1.0896 1.0915 1.0922 1.0930 1.0956 0.0023 0.0034 0.0045 0.0068 0.0080 0.0066 0.0120 0.0163 0.0141 0.0146 0.0188 0.0413 0.0657 0.0241 0.0406 0.0219 0.0618 0.0304 0.0339 0.1121 0.0442 0.1200 0.1396 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0.2188 15.0056 4.3458 7.0296 4.4945 3.3273 1.8621 0.4860 3.3265 2.1098 10.6412 2.1470 4.6315 0.7111 8.5487 2.5206 2.0998 1.9381 3.7755 1.0799 5.6504 5.7672 3.9820 0.8835 0.6873 5.7796 1.1971 6.1587 1.7621 3.5804 6.9861 7.6623 8.4229 5.9268 12.9026 0.3042 0.8712 3.6059 1.1419 14.8227 7.3815 10.8448 24.0980 19.0040 36.4301 17.4891 15.3958 20.6838 2.4066 32.7404 15.6502 15.8886 11.8650 19.1746 4.6135 68.7525 28.4167 91.5946 44.9321 70.7435 19.2836 110.2903 24.5022 1.4303 94.9455 28.9343 82.0997 8.3277 5.4253 19.4356 3.5316 18.9198 0.6288 0.4932 3.0259 6.4365 19.1705 2.6708 47.2401 24.8815 21.0547 4.8291 27.1012 107.8500 4.7696 0.7135 40.9356 32.0892 11.0939 42.5022 2.3135 1.4379 3.4200 1.3403 10.4607 44.6059 2.9872 16.4292 39.7950 17.4746 29.9819 36.6909 5.8746 12.0928 40.3334 13.2011 15.8054 49.6905 5.0936 19.3334 43.2162 23.9239 75.6476 40.8902 5.0640 0.6733 306.2524 69.4766 44.5427 54.8030 32.8041 18.6536 63.4943 42.3317 9.2549 2.2067 18.2979 23.3122 22.9373 18.8080 20.1318 23.3605 21.4673 32.3778 22.0039 25.6210 10.5698 2.1148 2.9233 4.1553 3.7098 8 8 8 8 8 8 8 6 6 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 -0.04 0.03 0.10 0.07 0.14 -0.08 0.03 0.05 -0.08 -0.01 0.07 -0.13 0.09 -0.04 0.02 -0.06 -0.02 0.01 0.02 0.00 0.06 -0.08 -0.06 0.05 -0.02 -0.02 -0.02 -0.11 -0.07 0.13 -0.04 -0.02 0.10 0.02 -0.09 -0.09 0.01 0.06 -0.01 -0.03 0.00 0.04 0.02 -0.10 -0.05 0.00 0.01 0.01 -0.06 0.02 0.02 -0.02 -0.07 -0.03 0.05 -0.10 -0.02 0.00 0.03 -0.04 -0.05 0.04 -0.04 -0.02 0.05 -0.07 0.06 -0.07 0.01 -0.02 -0.05 0.01 0.02 -0.04 0.03 0.01 0.07 -0.13 0.19 0.02 0.02 -0.06 0.01 0.05 0.00 0.08 0.13 -0.13 -0.10 0.02 -0.01 0.00 -0.02 -0.13 -0.06 0.24 -0.16 -0.15 0.09 0.01 0.02 0.11 -0.05 -0.04 0.16 0.02 -0.05 -0.17 0.04 -0.16 -0.10 0.02 0.00 0.03 -0.08 0.01 0.04 -0.05 -0.07 -0.05 0.08 -0.12 -0.03 -0.07 0.05 -0.06 0.04 0.06 -0.16 -0.01 0.08 -0.14 0.21 0.10 0.00 0.27 -0.03 0.06 0.18 0.04 0.01 -0.09 0.02 0.05 -0.05 0.00 0.04 -0.04 0.02 0.07 0.03 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