Gaussian 09 GINC-KIMIK2069 CBGUSER 000131129 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 388.19729999999976 0 1 AuxInfo=1/0/N:29,27,28,25,26,23,22,21,16,24,20,11,19,12,13,18,14,17,15,10,9,5,6,8,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:57OOOOOOOOOOCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s5s11;s6s12;s7s13;s1s4s14;s2s11;s2s3;s8s17;s9s18;s10s19;s3s20;s4;s22;s23;s24;s24;s25;s26;s27s28;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s5;s6;s7;s22;s22;s8;s9;s10;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13787.inp" -scrdir="/scratch/" chk=000131129.chk nprocshared=4 mem=3GB #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 000131129 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 16 16 16 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R57 R58 R59 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 11 15 16 17 17 21 15 22 12 43 13 44 14 45 18 48 19 49 20 50 12 16 30 13 31 14 32 15 33 34 35 36 18 37 19 38 20 39 21 40 41 42 23 46 47 24 51 52 25 26 27 53 28 54 29 55 29 56 57 1.4287 1.4257 1.4159 1.4239 1.4301 1.4281 1.4273 1.419 1.4252 0.972 1.4284 0.9726 1.4273 0.9727 1.4262 0.9724 1.4258 0.9724 1.4256 0.9725 1.5305 1.5255 1.0981 1.5288 1.0975 1.5287 1.097 1.5287 1.0972 1.0986 1.0954 1.0957 1.5324 1.0972 1.5344 1.0967 1.5302 1.0966 1.5255 1.0962 1.0957 1.0951 1.5248 1.0964 1.0963 1.5095 1.0969 1.0977 1.3861 1.3861 1.3949 1.0862 1.3949 1.0862 1.3947 1.0861 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A105 A106 11 16 17 15 12 13 14 18 19 20 1 1 1 12 12 16 5 5 5 11 11 13 6 6 6 12 12 14 7 7 7 13 13 15 1 1 1 4 4 14 2 2 2 11 11 35 2 2 2 3 3 18 8 8 8 17 17 19 9 9 9 18 18 20 10 10 10 19 19 21 3 3 3 20 20 41 4 4 4 23 23 46 22 22 22 24 24 51 23 23 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 1 2 3 4 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 17 21 22 43 44 45 48 49 50 12 16 30 16 30 30 11 13 31 13 31 31 12 14 32 14 32 32 13 15 33 15 33 33 4 14 34 14 34 34 11 35 36 35 36 36 3 18 37 18 37 37 17 19 38 19 38 38 18 20 39 20 39 39 19 21 40 21 40 40 20 41 42 41 42 42 23 46 47 46 47 47 24 51 52 51 52 52 25 26 26 27 53 53 28 54 54 29 55 55 29 56 56 28 57 57 112.5526 111.7388 113.8023 111.316 107.804 107.425 107.4022 107.5347 107.549 107.6583 109.9456 107.5476 109.3225 111.7262 110.4944 107.7153 109.3037 109.3069 107.6852 110.7817 111.4355 108.2537 108.0102 109.4509 106.4675 111.2224 110.9981 110.5346 109.388 108.2505 107.0323 111.3285 109.9556 110.7659 109.732 110.5212 110.054 107.9338 108.144 110.3963 108.5668 110.4372 109.9529 111.2016 108.2215 108.4308 112.2812 109.9569 108.3114 111.1387 106.4481 108.5388 107.9624 109.6213 107.953 112.2803 109.0304 109.8803 109.6702 108.2072 108.1043 111.7778 109.8617 109.1329 110.1418 108.128 107.6876 111.4605 110.075 109.25 111.4146 109.7226 106.6898 111.0547 110.3368 107.4523 109.7625 110.5479 109.5126 109.356 109.0775 108.5554 112.3461 109.8201 109.6558 109.7683 108.8263 106.2338 119.351 119.3639 121.285 119.3575 121.1712 119.471 119.3479 121.2698 119.3823 120.0004 119.9926 120.0069 120.006 120.004 119.99 120.0032 119.9955 120.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D154 D155 D156 D157 D158 D159 D160 D161 D162 15 15 15 11 11 11 17 17 17 16 16 16 21 21 21 17 17 17 22 22 22 15 15 15 43 43 43 44 44 44 45 45 45 48 48 48 49 49 49 50 50 50 1 1 1 16 16 16 30 30 30 1 1 1 12 12 12 30 30 30 5 5 5 11 11 11 31 31 31 6 6 6 12 12 12 32 32 32 7 7 7 13 13 13 33 33 33 2 2 2 3 3 3 37 37 37 8 8 8 17 17 17 38 38 38 9 9 9 18 18 18 39 39 39 10 10 10 19 19 19 40 40 40 4 4 4 46 46 46 47 47 47 22 22 51 51 52 52 23 23 26 26 23 23 25 25 24 24 53 53 24 24 54 54 25 25 55 55 26 26 56 56 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 21 21 21 15 15 15 22 22 22 12 12 12 13 13 13 14 14 14 18 18 18 19 19 19 20 20 20 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 12 16 30 4 14 34 11 35 36 3 18 37 2 18 37 20 41 42 1 14 34 23 46 47 11 13 31 12 14 32 13 15 33 17 19 38 18 20 39 19 21 40 5 13 31 5 13 31 5 13 31 2 35 36 2 35 36 2 35 36 6 14 32 6 14 32 6 14 32 7 15 33 7 15 33 7 15 33 1 4 34 1 4 34 1 4 34 8 19 38 8 19 38 8 19 38 9 20 39 9 20 39 9 20 39 10 21 40 10 21 40 10 21 40 3 41 42 3 41 42 3 41 42 24 51 52 24 51 52 24 51 52 25 26 25 26 25 26 27 53 27 53 28 54 28 54 29 55 29 55 29 56 29 56 28 57 28 57 27 57 27 57 63.208 -174.9375 -58.254 178.9032 -62.1795 60.014 -179.9969 -57.8361 61.7826 -55.7102 179.9978 61.5426 -64.7607 58.8736 176.8805 -60.3756 63.0291 179.1392 -59.499 -179.9981 60.5604 -179.4548 59.8294 -59.7336 -74.0922 164.5047 47.1138 57.8967 179.1281 -61.3795 179.1646 57.6945 -61.7433 177.8208 -59.5833 60.087 -59.4235 178.4125 60.343 177.3221 -60.6641 57.2748 -176.3959 -55.8899 64.7016 64.2721 -175.2219 -54.6304 -55.6372 64.8688 -174.5397 -61.213 177.0925 58.0988 59.5267 -62.1678 178.8385 -178.9439 59.3617 -59.632 -69.8075 170.068 46.5563 169.6885 49.564 -73.9478 47.2248 -72.8997 163.5885 72.5558 -167.8523 -44.711 -168.1763 -48.5843 74.5569 -44.4004 75.1915 -161.6673 174.1524 -65.8445 52.16 53.8871 173.8902 -68.1053 -68.7895 51.2137 169.2182 -165.3128 73.7352 -48.2745 69.7363 -51.2157 -173.2254 -46.9978 -167.9498 70.0405 166.5382 -73.4528 47.8524 -73.4691 46.5398 167.845 48.0558 168.0647 -70.6301 -166.4851 73.4963 -47.8916 72.6516 -47.3671 -168.755 -49.0745 -169.0932 69.5189 -67.6874 169.6696 50.63 53.5123 -69.1306 171.8298 175.3789 52.736 -66.3036 -61.7252 175.8046 59.4272 59.7086 -62.7615 -179.139 178.2882 55.818 -60.5595 -89.9808 89.9946 32.5187 -147.5059 148.3922 -31.6323 179.9851 0.1649 0.0102 -179.8101 -179.9815 0.0213 -0.0066 179.9963 -0.0093 -179.911 179.814 -0.0877 0.0021 179.98 179.9993 -0.0228 0.005 -179.9622 179.9067 -0.0605 -0.0014 179.9659 -179.9793 -0.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 337 342 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 57 57 57 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= 26565 NPrTT= 135114 LenC2= 22218 LenP2D= 66298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.01D-03 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 337 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00327 0.00485 0.00504 0.00593 0.00639 0.00750 0.00930 0.01066 0.01134 0.01230 0.01286 0.01346 0.01400 0.01570 0.01605 0.01708 0.02013 0.02157 0.02160 0.02178 0.02191 0.02224 0.02228 0.02241 0.02363 0.02845 0.03135 0.03186 0.03350 0.03723 0.03945 0.04125 0.04672 0.04801 0.04923 0.04996 0.05094 0.05185 0.05256 0.05418 0.05519 0.05537 0.05655 0.05743 0.05758 0.05911 0.06000 0.06108 0.06348 0.06504 0.06601 0.06816 0.06957 0.07078 0.07112 0.07264 0.07349 0.08503 0.09038 0.09287 0.09541 0.09783 0.10283 0.10493 0.11080 0.11357 0.11558 0.11714 0.12010 0.12339 0.13023 0.13284 0.13994 0.14399 0.14839 0.15705 0.15874 0.15989 0.15996 0.15997 0.15999 0.16003 0.16025 0.16242 0.16569 0.17050 0.17297 0.18029 0.18574 0.19086 0.19479 0.19758 0.20570 0.21395 0.21994 0.22021 0.22480 0.23011 0.23495 0.25201 0.25291 0.26443 0.27592 0.28002 0.28283 0.28627 0.28676 0.29332 0.29696 0.30331 0.30950 0.31209 0.31690 0.33206 0.33653 0.33791 0.33832 0.33869 0.33941 0.33995 0.34028 0.34062 0.34076 0.34088 0.34107 0.34146 0.34233 0.34286 0.34328 0.34541 0.35042 0.35173 0.35262 0.35270 0.35277 0.35399 0.35486 0.36606 0.37178 0.38896 0.39930 0.39968 0.41145 0.41260 0.41466 0.41954 0.42100 0.42371 0.43011 0.43140 0.44225 0.45369 0.46522 0.46817 0.47857 0.48233 0.48827 0.50258 0.52415 0.52865 0.52933 0.53389 0.54677 2.40520 RFO step: Lambda=-1.75275683D-07. 1 2 3 0.00151364 0.00000160 0.00000000 0.00000057 0.00000004 0.00000004 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 R57 R58 R59 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 A105 A106 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 D154 D155 D156 D157 D158 D159 D160 D161 D162 2.79401 2.79890 2.79467 2.81560 2.73546 2.81584 2.70355 2.80561 2.78184 1.87006 2.75669 1.87651 2.76413 1.87268 2.75613 1.89612 2.76935 1.89046 2.81072 1.87107 2.91995 2.88400 2.10765 2.91694 2.09272 2.89913 2.10407 2.91983 2.09676 2.11241 2.09166 2.08889 2.92961 2.08686 2.93252 2.08432 2.93217 2.08239 2.89850 2.08976 2.08752 2.08403 2.90776 2.08936 2.09874 2.87888 2.09144 2.09154 2.68164 2.68332 2.67416 2.07381 2.66973 2.06936 2.67327 2.07156 2.67596 2.07142 2.07182 1.93673 1.98667 1.97958 1.98506 1.90324 1.85950 1.87950 1.86260 1.86168 1.90815 1.87135 1.88095 1.91884 2.01754 1.90038 1.87392 1.95489 1.84388 1.93369 1.93015 1.90567 1.89420 1.91551 1.88570 1.93322 1.93690 1.89090 1.90190 1.88258 1.89616 1.95214 1.93692 1.90505 1.89149 1.87782 1.96488 1.88996 1.87032 1.94348 1.91775 1.93145 1.89264 1.90773 1.91674 1.89637 1.91898 1.94075 1.85477 1.93004 1.97792 1.82546 1.93664 1.90885 1.95326 1.86082 1.92534 1.89914 1.91470 1.95025 1.91397 1.86183 1.92254 1.90828 1.90563 1.84188 1.95069 1.92103 1.94525 1.90173 1.90229 1.95515 1.91130 1.82187 1.93075 1.94728 1.89371 1.88684 1.90465 1.89091 1.94547 1.92557 1.90937 2.00011 1.87211 1.87882 1.91224 1.92933 1.86570 2.10347 2.11247 2.06723 2.11209 2.08494 2.08606 2.10750 2.07975 2.09593 2.09481 2.09107 2.09710 2.10035 2.08911 2.09366 2.08437 2.10067 2.09791 1.11620 -2.98444 -0.94718 -3.10090 -1.04412 1.07971 2.42092 -1.75888 0.33307 -1.04644 3.07686 0.97358 -1.13085 0.95717 3.06876 -0.94838 1.20049 -3.05805 -1.23171 2.93443 0.83675 3.01373 0.89496 -1.18260 -1.48791 2.69266 0.64459 0.96702 3.08114 -1.12012 -2.98586 1.19635 -0.89078 -1.45953 0.67941 2.77302 0.63663 -1.50030 2.72132 -3.04833 -0.93099 1.18543 -3.13390 -1.08221 1.00087 1.05169 3.10338 -1.09673 -1.05857 0.99312 3.07620 -1.26449 2.92973 0.83018 0.82788 -1.26109 2.92254 2.95237 0.86341 -1.23614 -1.11495 3.08523 0.99789 3.04953 0.96653 -1.12082 0.95954 -1.12346 3.07238 1.25838 -2.94963 -0.86614 -2.92403 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-0.00002 0.00000 -0.00007 -0.00008 -0.00006 -0.00013 0.00032 0.00029 0.00030 0.00031 0.00028 0.00029 0.00031 0.00028 0.00029 -0.00004 -0.00017 0.00010 -0.00005 -0.00018 0.00008 0.00009 -0.00004 0.00022 0.00011 0.00018 0.00022 0.00013 0.00021 0.00024 -0.00006 0.00002 0.00005 -0.00019 -0.00023 -0.00013 -0.00013 -0.00018 -0.00008 -0.00019 -0.00024 -0.00014 0.00013 0.00012 0.00017 0.00008 0.00008 0.00013 0.00011 0.00011 0.00016 0.00093 0.00092 0.00090 0.00080 0.00080 0.00078 0.00081 0.00080 0.00078 -0.00185 -0.00191 -0.00189 -0.00195 -0.00189 -0.00195 -0.00007 -0.00005 -0.00001 0.00002 0.00002 0.00005 -0.00004 -0.00001 0.00008 0.00003 0.00006 0.00001 0.00002 0.00005 -0.00001 0.00002 -0.00010 0.00009 -0.00005 0.00014 0.00005 -0.00014 0.00003 -0.00016 2.79390 2.79881 2.79469 2.81533 2.73561 2.81585 2.70350 2.80566 2.78198 1.87005 2.75666 1.87646 2.76413 1.87271 2.75601 1.89616 2.76958 1.89073 2.81047 1.87105 2.91997 2.88398 2.10770 2.91705 2.09273 2.89910 2.10409 2.91983 2.09676 2.11244 2.09166 2.08891 2.92980 2.08686 2.93265 2.08432 2.93220 2.08242 2.89851 2.08981 2.08751 2.08403 2.90765 2.08937 2.09874 2.87892 2.09147 2.09153 2.68165 2.68335 2.67418 2.07382 2.66972 2.06935 2.67328 2.07156 2.67597 2.07142 2.07181 1.93681 1.98678 1.97957 1.98506 1.90339 1.85967 1.87947 1.86266 1.86177 1.90826 1.87158 1.88088 1.91889 2.01772 1.90010 1.87380 1.95461 1.84369 1.93370 1.93020 1.90603 1.89423 1.91546 1.88563 1.93328 1.93713 1.89074 1.90189 1.88262 1.89622 1.95213 1.93681 1.90512 1.89145 1.87783 1.96480 1.88998 1.87033 1.94346 1.91781 1.93159 1.89252 1.90768 1.91668 1.89640 1.91903 1.94076 1.85485 1.93013 1.97781 1.82542 1.93660 1.90887 1.95345 1.86093 1.92516 1.89914 1.91457 1.95012 1.91408 1.86178 1.92258 1.90832 1.90561 1.84183 1.95079 1.92105 1.94518 1.90184 1.90218 1.95511 1.91136 1.82190 1.93069 1.94734 1.89368 1.88682 1.90460 1.89100 1.94540 1.92563 1.90939 2.00003 1.87209 1.87892 1.91230 1.92930 1.86568 2.10346 2.11248 2.06723 2.11209 2.08495 2.08605 2.10750 2.07973 2.09594 2.09481 2.09106 2.09710 2.10035 2.08911 2.09366 2.08436 2.10067 2.09791 1.11602 -2.98430 -0.94719 -3.10113 -1.04438 1.07949 2.42061 -1.75924 0.33267 -1.04671 3.07666 0.97333 -1.13067 0.95740 3.06885 -0.94854 1.20026 -3.05827 -1.23108 2.93515 0.83740 3.01405 0.89542 -1.18219 -1.48829 2.69250 0.64449 0.96880 3.08313 -1.11814 -2.98695 1.19534 -0.89177 -1.45966 0.67920 2.77283 0.63611 -1.50087 2.72074 -3.04792 -0.93064 1.18572 -3.13282 -1.08151 1.00187 1.05256 3.10387 -1.09594 -1.05745 0.99386 3.07724 -1.26457 2.92975 0.83014 0.82817 -1.26070 2.92288 2.95233 0.86346 -1.23615 -1.11589 3.08427 0.99689 3.04901 0.96599 -1.12139 0.95853 -1.12449 3.07132 1.25832 -2.94967 -0.86624 -2.92405 -0.84886 1.23457 -0.84335 1.23184 -2.96792 2.95666 -1.26535 0.84867 0.88967 2.95084 -1.21832 -1.20192 0.85925 2.97327 -2.93518 1.19235 -0.90864 1.21147 -0.94419 -3.04518 -0.83603 -2.99169 1.19051 2.94129 -1.20980 0.88435 -1.21235 0.91975 3.01390 0.87935 3.01145 -1.17759 -2.94358 1.21869 -0.88112 1.18634 -0.93458 -3.03439 -0.90944 -3.03036 1.15301 -1.12051 3.02483 0.91496 0.93581 -1.20203 2.97128 3.03542 0.89758 -1.21230 -1.28497 2.87127 0.86893 0.80822 -1.31873 2.96211 2.93324 0.80630 -1.19605 -1.81176 1.33655 0.29310 -2.84177 2.34478 -0.79009 -3.13110 -0.00454 0.00394 3.13051 3.12781 -0.01813 -0.00720 3.13005 0.00247 3.12209 -3.12409 -0.00447 0.00408 -3.12495 -3.13313 0.02102 -0.00567 3.11267 -3.12521 -0.00687 0.00244 -3.11594 3.13144 0.01306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000022 0.006875 0.001514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.443325e-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 R57 R58 R59 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 11 15 16 17 17 21 15 22 12 43 13 44 14 45 18 48 19 49 20 50 12 16 30 13 31 14 32 15 33 34 35 36 18 37 19 38 20 39 21 40 41 42 23 46 47 24 51 52 25 26 27 53 28 54 29 55 29 56 57 1.4785 1.4811 1.4789 1.49 1.4475 1.4901 1.4307 1.4847 1.4721 0.9896 1.4588 0.993 1.4627 0.991 1.4585 1.0034 1.4655 1.0004 1.4874 0.9901 1.5452 1.5261 1.1153 1.5436 1.1074 1.5342 1.1134 1.5451 1.1096 1.1178 1.1069 1.1054 1.5503 1.1043 1.5518 1.103 1.5516 1.102 1.5338 1.1059 1.1047 1.1028 1.5387 1.1056 1.1106 1.5234 1.1067 1.1068 1.4191 1.42 1.4151 1.0974 1.4128 1.0951 1.4146 1.0962 1.4161 1.0961 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 A105 A106 11 16 17 15 12 13 14 18 19 20 1 1 1 12 12 16 5 5 5 11 11 13 6 6 6 12 12 14 7 7 7 13 13 15 1 1 1 4 4 14 2 2 2 11 11 35 2 2 2 3 3 18 8 8 8 17 17 19 9 9 9 18 18 20 10 10 10 19 19 21 3 3 3 20 20 41 4 4 4 23 23 46 22 22 22 24 24 51 23 23 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 1 2 3 4 5 6 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 17 21 22 43 44 45 48 49 50 12 16 30 16 30 30 11 13 31 13 31 31 12 14 32 14 32 32 13 15 33 15 33 33 4 14 34 14 34 34 11 35 36 35 36 36 3 18 37 18 37 37 17 19 38 19 38 38 18 20 39 20 39 39 19 21 40 21 40 40 20 41 42 41 42 42 23 46 47 46 47 47 24 51 52 51 52 52 25 26 26 27 53 53 28 54 54 29 55 55 29 56 56 28 57 57 110.9664 113.8278 113.4216 113.7357 109.0475 106.5416 107.6872 106.7191 106.6664 109.3288 107.2204 107.7703 109.9415 115.5966 108.8836 107.3678 112.0069 105.6463 110.792 110.5895 109.1867 108.5295 109.7507 108.0427 110.7653 110.9763 108.3406 108.9706 107.8642 108.6421 111.8493 110.9771 109.1514 108.3743 107.5912 112.5795 108.2866 107.1617 111.3531 109.8791 110.6642 108.4401 109.3049 109.8209 108.6538 109.9493 111.1966 106.2703 110.5834 113.3263 104.591 110.9613 109.3692 111.9135 106.6173 110.3139 108.8128 109.7042 111.7409 109.6625 106.6749 110.1536 109.3365 109.1844 105.5318 111.7662 110.0671 111.4544 108.9611 108.9933 112.0221 109.5094 104.3856 110.6241 111.5709 108.5018 108.108 109.1287 108.3414 111.4669 110.3273 109.399 114.598 107.2638 107.6484 109.5635 110.5427 106.8965 120.5199 121.0356 118.4434 121.0139 119.4582 119.5223 120.751 119.1608 120.0878 120.0238 119.8095 120.1548 120.341 119.697 119.9581 119.4254 120.3594 120.2015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 D154 D155 D156 D157 D158 D159 D160 D161 15 15 15 11 11 11 17 17 17 16 16 16 21 21 21 17 17 17 22 22 22 15 15 15 43 43 43 44 44 44 45 45 45 48 48 48 49 49 49 50 50 50 1 1 1 16 16 16 30 30 30 1 1 1 12 12 12 30 30 30 5 5 5 11 11 11 31 31 31 6 6 6 12 12 12 32 32 32 7 7 7 13 13 13 33 33 33 2 2 2 3 3 3 37 37 37 8 8 8 17 17 17 38 38 38 9 9 9 18 18 18 39 39 39 10 10 10 19 19 19 40 40 40 4 4 4 46 46 46 47 47 47 22 22 51 51 52 52 23 23 26 26 23 23 25 25 24 24 53 53 24 24 54 54 25 25 55 55 26 26 56 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 21 21 21 15 15 15 22 22 22 12 12 12 13 13 13 14 14 14 18 18 18 19 19 19 20 20 20 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 12 16 30 4 14 34 11 35 36 3 18 37 2 18 37 20 41 42 1 14 34 23 46 47 11 13 31 12 14 32 13 15 33 17 19 38 18 20 39 19 21 40 5 13 31 5 13 31 5 13 31 2 35 36 2 35 36 2 35 36 6 14 32 6 14 32 6 14 32 7 15 33 7 15 33 7 15 33 1 4 34 1 4 34 1 4 34 8 19 38 8 19 38 8 19 38 9 20 39 9 20 39 9 20 39 10 21 40 10 21 40 10 21 40 3 41 42 3 41 42 3 41 42 24 51 52 24 51 52 24 51 52 25 26 25 26 25 26 27 53 27 53 28 54 28 54 29 55 29 55 29 56 29 56 28 57 28 57 27 57 27 63.9534 -170.9957 -54.2693 -177.6687 -59.8235 61.8628 138.7082 -100.7767 19.0833 -59.9565 176.2912 55.7818 -64.793 54.842 175.827 -54.3381 68.7828 -175.2132 -70.5718 168.1307 47.9423 172.674 51.2776 -67.7582 -85.2509 154.2782 36.9325 55.4062 176.5366 -64.178 -171.0772 68.5459 -51.0379 -83.6248 38.9274 158.8822 36.4763 -85.9611 155.92 -174.6562 -53.3415 67.9204 -179.5591 -62.0058 57.3457 60.2573 177.8106 -62.8379 -60.6518 56.9015 176.253 -72.45 167.8611 47.5657 47.4338 -72.2551 167.4495 169.1584 49.4695 -70.8259 -63.882 176.7709 57.1748 174.725 55.3779 -64.2182 54.9775 -64.3696 176.0343 72.0999 -169.0016 -49.6262 -167.5345 -48.6359 70.7395 -48.3157 70.5828 -170.0418 169.386 -72.5158 48.6082 50.9568 169.055 -69.821 -68.8831 49.215 170.3391 -168.1712 68.3264 -52.0667 69.4148 -54.0876 -174.4807 -47.9062 -171.4087 68.1982 168.5173 -69.3267 50.6571 -69.47 52.6859 172.6698 50.3864 172.5423 -67.4738 -168.6441 69.839 -50.4771 67.9795 -53.5374 -173.8535 -52.0962 -173.6131 66.0707 -64.2078 173.303 52.4133 53.6133 -68.8759 170.2343 173.9105 51.4213 -69.4685 -73.6763 164.459 49.7343 46.2615 -75.6032 169.672 168.0163 46.1516 -68.5732 -103.7006 76.6882 16.9015 -162.7097 134.4541 -45.157 -179.395 -0.2572 0.226 179.3639 179.209 -1.0414 -0.41 179.3396 0.137 178.8805 -179.0003 -0.2568 0.2326 -179.0492 -179.5146 1.2035 -0.3191 178.3377 -179.0582 -0.4014 0.1368 -178.5223 179.4167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 0 0 0 388.19729999999976 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0.03179 -0.11922 -0.16829 0.04683 0.06545 0.00772 -0.46561 -0.16793 -0.04013 -0.03157 0.10475 -0.05502 -0.08984 0.05666 -0.01663 0.63058 0.38352 -0.51172 0.65708 0.71619 0.03694 0.00346 -0.05462 0.00325 -0.13947 0.33215 -0.11603 0.28788 0.01758 -0.07674 0.11238 -0.00273 0.06389 0.13117 0.05221 0.11982 0.17956 0.03596 0.30651 0.52760 -0.59836 -1.69709 -2.46956 -0.26146 0.19360 0.26305 0.20764 0.08135 -0.11425 0.35502 0.23097 0.56715 -0.23703 -0.31333 -0.10343 -0.18833 0.19916 -0.14572 -0.01481 0.18823 -0.04943 -0.19103 0.10598 0.09437 0.02497 -0.10237 0.33593 0.24459 0.15364 0.01888 0.42035 0.24643 -0.23639 -0.51177 -0.25428 -0.25576 0.30664 -0.67410 -3.54069 -0.33655 -1.11803 0.07756 0.15518 -0.45157 0.01535 -0.13256 0.08882 -0.53497 -0.74657 0.19190 0.18092 -0.05385 0.16217 -0.03654 -0.19449 -0.12239 -0.01528 -0.13405 -0.07076 -0.20410 0.12588 0.00492 0.18078 -0.02317 0.30041 -0.00062 -0.07840 0.06081 0.16652 -0.56462 0.37023 0.09960 0.23698 -0.43739 -0.20616 -0.00401 -0.59256 -0.01137 0.10785 -0.11163 -0.10121 0.03761 -0.19735 0.30906 -0.11315 0.83675 0.06668 -0.29959 -0.33708 0.26874 -0.44033 -0.14641 -1.16292 0.62276 0.52039 1.23043 -0.15069 -0.87214 -0.51082 0.05431 0.10736 -0.81822 -0.58121 -0.36146 0.73633 -0.00015 1.49051 1.85020 2.17492 1.30378 -0.61410 0.34804 0.00195 0.58217 0.18500 0.57061 -0.14696 0.55817 0.14231 -2.11669 0.05326 -0.09945 0.07452 -0.10701 -0.10667 -0.00231 -0.11894 -0.02754 -0.13320 -0.06657 -0.09355 0.01452 0.00938 0.08136 0.06296 -0.03335 -0.03216 -0.00790 -0.00905 -0.07629 0.00257 0.00101 0.00543 -0.02269 0.00923 -0.03440 -0.05825 -0.01228 -0.03282 -0.00010 0.00499 0.00122 -0.00620 0.00829 0.00012 0.00499 -0.00118 -0.00503 -0.01244 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1.5257 -2.3640 -1.2821 3.0919 -184.7164 -175.3572 -152.8466 9.0845 14.4827 -5.2706 -13.7430 -4.3838 18.1268 9.0845 14.4827 -5.2706 -107.6397 -96.5186 16.9517 100.0608 26.3788 40.0424 25.9734 -47.4791 -35.3791 28.5050 -8798.5558 -6808.1616 -1388.7153 91.5022 168.8681 117.7478 31.9140 63.3481 -66.2482 -2671.7677 -1397.0422 -1265.4133 -64.3887 15.8319 -22.9119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.19729999999976 AuxInfo=1/0/N:29,27,28,25,26,23,22,21,16,24,20,11,19,12,13,18,14,17,15,10,9,5,6,8,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:57OOOOOOOOOOCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s5s11;s6s12;s7s13;s1s4s14;s2s11;s2s3;s8s17;s9s18;s10s19;s3s20;s4;s22;s23;s24;s24;s25;s26;s27s28;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s5;s6;s7;s22;s22;s8;s9;s10;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1767555 0.1497059 0.0954540 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= 332 332 332 332 332 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 26565 NPrTT= 135114 LenC2= 22716 LenP2D= 68553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.09D-03 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 337 337 337 337 337 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1490.59841643678 -1490.68205916713 -0.083642730353 -1491.08394090184 -0.401881734708 -1491.09944774638 -0.015506844543 -1491.10541578788 -0.005968041498 -1491.10586412427 -0.000448336393 -1491.10589547902 -0.000031354753 -1491.10598906060 -0.000093581572 -1491.10599880773 -0.000009747128 -1491.10599623158 0.000002576142 -1491.10599993878 -0.000003707200 -1491.10600000571 -0.000000066925 -1491.10600000693 -0.000000001218 -1491.10600000703 -0.000000000106 -1491.10600000713 -0.000000000097 -1491.10600001 15 1.486475630929e+03 -9.731989395783e+03 3.636044268175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381964 IEndB= 381964 NGot= 402653184 MDV= 402407923 LenX= 402407923 LenY= 402287766 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. 6.00247045e-01 -9.30073607e-01 -5.04410993e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 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 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 0.004564877 -0.030243130 -0.003490664 -0.009129636 -0.008941667 0.028962130 0.020499563 0.015854776 -0.015587779 -0.000975578 0.011785050 0.025090631 0.001707882 0.032622134 -0.002742979 -0.015397152 -0.004095499 0.026462040 -0.011464791 0.028269141 -0.002378672 0.023381161 0.011554550 -0.012825763 -0.025210113 -0.007628044 -0.010879610 0.027132443 -0.009832649 0.020028832 0.016662063 -0.000592065 0.003172019 -0.013285719 -0.014798449 -0.004796914 0.003692494 -0.000343555 -0.004166546 0.000742332 0.000101285 0.004924553 -0.005256310 0.005022855 0.011666527 -0.016995561 0.006892906 -0.018333841 0.016488585 -0.004642925 0.007778259 -0.009002921 -0.001027867 0.002558597 0.008122046 -0.001478137 -0.002947339 -0.014063818 0.002971952 -0.008947748 -0.020939985 -0.007198744 0.001100203 -0.002559629 -0.021087421 -0.022665037 -0.006884598 0.000104404 0.004097657 -0.006531886 0.016964027 -0.026771360 0.009241849 -0.011975041 -0.000208874 -0.007671569 0.002813107 0.014573983 0.008516351 -0.009980920 -0.001060503 -0.005221178 0.003124018 0.010710976 0.002119093 -0.008166645 0.010402803 -0.000111384 0.010682815 -0.006127184 -0.004240112 -0.011418818 0.002374316 -0.001287757 0.000181991 -0.015636451 0.010767020 -0.009327957 0.003180042 -0.000499063 0.010669114 -0.010744615 0.006992235 0.009129148 -0.004708290 0.001534196 -0.001606356 -0.007661950 0.010767041 0.001008084 -0.005564853 -0.010286784 0.007669190 0.007751582 0.011135625 -0.008103656 0.004128947 -0.014542937 -0.000596603 0.004148923 -0.009922110 0.001588843 0.003330295 0.003207135 -0.002193844 -0.005364281 0.015420486 -0.000615208 0.002765820 0.011406354 0.012032629 0.002047361 -0.012561791 -0.011022642 -0.000833359 0.006575362 -0.001398056 0.000061419 -0.000363733 0.006384432 -0.010416928 0.006660000 -0.011125964 0.009521955 -0.006256074 0.009082864 0.012095052 0.003695494 -0.007785751 -0.013026134 0.003350001 -0.000650098 -0.006487860 -0.004685819 0.004919307 -0.000881601 0.001850297 -0.000196998 -0.007158151 -0.002900562 0.005454217 -0.001986395 0.003988503 -0.005773698 -0.000129158 -0.002923674 0.001188920 0.006155853 0.000951754 -0.004223352 0.005440067 0.032622134 0.010757770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1491.17732254376 -1491.17734407747 -0.000021533706 -1491.17734275928 0.000001318191 -1491.17734462749 -0.000001868216 -1491.17734463711 -0.000000009622 -1491.17734464493 -0.000000007816 -1491.17734464513 -0.000000000195 -1491.17734464514 -0.000000000018 -1491.17734465 8 1.484317387439e+03 -9.860731771953e+03 3.701139882697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381964 IEndB= 381964 NGot= 402653184 MDV= 402407923 LenX= 402407923 LenY= 402287766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.795316 -18.794897 -18.790539 -18.788293 -18.782631 -18.780759 -18.767634 -18.758450 -18.750254 -18.742309 -10.014575 -10.004533 -9.978559 -9.971412 -9.967606 -9.966084 -9.964224 -9.963867 -9.960174 -9.953876 -9.953699 -9.944532 -9.927446 -9.919988 -9.919686 -9.918740 -9.917620 -9.917253 -9.912606 -0.995356 -0.985067 -0.960617 -0.949197 -0.942607 -0.937005 -0.925266 -0.923597 -0.921543 -0.911583 -0.790006 -0.739263 -0.732785 -0.718101 -0.707556 -0.689497 -0.684752 -0.670453 -0.643228 -0.603809 -0.600530 -0.584476 -0.572599 -0.563412 -0.556392 -0.539883 -0.531477 -0.514883 -0.495819 -0.491154 -0.484550 -0.480440 -0.478331 -0.472112 -0.470109 -0.459758 -0.448917 -0.439512 -0.430687 -0.425949 -0.419230 -0.414963 -0.411583 -0.409822 -0.408312 -0.395705 -0.394983 -0.386372 -0.382832 -0.381732 -0.371678 -0.365453 -0.361966 -0.357292 -0.356635 -0.347470 -0.341648 -0.330975 -0.330044 -0.326161 -0.318804 -0.311622 -0.307903 -0.305062 -0.299738 -0.296749 -0.290688 -0.279807 -0.269003 -0.267560 -0.260458 -0.249004 -0.244376 -0.243102 -0.238041 -0.237383 -0.232256 -0.230069 -0.228853 -0.218119 -0.214552 -0.203969 -0.051255 -0.050986 0.000443 0.007944 0.018973 0.029785 0.046301 0.047001 0.060194 0.066151 0.068190 0.073699 0.078000 0.082723 0.084394 0.090820 0.092509 0.097738 0.103367 0.107512 0.110952 0.114412 0.118616 0.121345 0.123722 0.127416 0.131046 0.134254 0.140289 0.141925 0.146038 0.147983 0.152919 0.153267 0.158586 0.161465 0.163320 0.167645 0.171180 0.175661 0.178488 0.182385 0.183317 0.186330 0.194796 0.196661 0.202938 0.207573 0.214337 0.217688 0.224774 0.225455 0.230674 0.237450 0.239292 0.253780 0.257363 0.261744 0.265329 0.272971 0.275552 0.286315 0.292819 0.296397 0.313903 0.315667 0.323655 0.326350 0.326741 0.333286 0.341795 0.343084 0.347920 0.351606 0.358006 0.363527 0.365113 0.367992 0.372023 0.376470 0.379321 0.384213 0.387162 0.393321 0.397290 0.402627 0.407543 0.409816 0.414005 0.417654 0.421137 0.429018 0.435602 0.454512 0.457546 0.463434 0.466664 0.470772 0.478872 0.483147 0.487760 0.488894 0.500501 0.516348 0.520860 0.524380 0.535616 0.547346 0.553479 0.572979 0.581696 0.598834 0.601342 0.613786 0.617638 0.629757 0.635134 0.644619 0.648648 0.655471 0.665574 0.691996 0.695645 0.705492 0.713104 0.735295 0.741163 0.750055 0.769767 0.780478 0.800120 0.812667 0.818920 0.822936 0.832890 0.839760 0.843918 0.848139 0.875656 0.877970 0.882486 0.887946 0.895001 0.896224 0.902527 0.908567 0.920742 0.932660 0.934727 0.945500 0.950368 0.956661 0.963862 0.973400 0.980316 0.993959 1.012624 1.016716 1.025052 1.030582 1.034941 1.037482 1.041322 1.062019 1.073269 1.085357 1.086896 1.106794 1.111555 1.117640 1.124771 1.128468 1.138085 1.147950 1.151990 1.158317 1.164371 1.178863 1.194053 1.202206 1.210116 1.220460 1.248941 1.274185 1.282586 1.295147 1.315443 1.325964 1.335914 1.365617 1.371659 1.412161 1.429065 1.451692 1.494067 1.518973 1.630624 1.683396 1.697236 1.707770 1.757802 1.775233 1.788976 1.814710 1.886560 1.904009 22.308825 22.394803 22.430004 22.495308 22.509043 22.532938 22.541595 22.545475 22.556586 22.580104 22.600897 22.624958 22.631903 22.642677 22.644960 22.647583 22.659900 22.668351 22.765859 41.466578 41.488091 41.492393 41.500586 41.535232 41.538337 41.546484 41.557336 41.588206 41.596678 29.117801 29.116831 29.116491 29.118218 29.118602 29.116998 29.117958 29.117903 29.117853 29.117925 15.959246 15.959941 15.957624 15.957804 15.957573 15.957641 15.957904 15.958938 15.958543 15.958526 15.958093 15.956703 15.955981 15.956021 15.956086 15.956104 15.955095 15.955769 15.954712 2.320957 2.311131 2.445409 2.482065 2.525591 2.607247 2.604772 2.619107 2.625002 2.591835 1.479461 1.605025 1.790559 1.653245 1.834714 1.790139 1.606396 1.686593 1.731248 1.649209 1.674812 1.744262 1.634271 1.723806 1.448800 1.275848 1.430140 1.692241 1.430823 1.779099 1.405061 1.506493 1.520168 1.445915 1.129457 1.418035 1.556155 1.545137 1.258137 1.361869 1.493945 1.453420 1.388331 1.659175 1.534918 1.468895 1.589896 1.527382 1.227232 1.361375 1.585581 1.446756 1.613917 1.424503 1.577877 1.479393 1.796162 2.101693 1.683062 1.420355 1.884882 1.517641 1.409973 2.029458 2.068981 2.128232 2.197579 2.113239 2.218460 2.210830 2.264667 2.231534 2.134089 2.301772 2.081887 1.709033 1.260910 2.114227 2.213980 2.225217 2.340501 2.362615 1.407530 1.367450 1.811594 2.190792 1.712616 1.971312 1.762948 2.052639 1.712718 1.826614 1.743074 1.550293 1.584079 1.594519 1.392021 1.555402 1.787939 1.616782 1.670859 1.524221 1.719763 1.634972 1.596342 1.929633 1.378811 1.669102 1.364885 1.501978 1.494617 1.799362 1.719334 1.662883 1.625343 1.698608 1.894672 1.579894 1.521006 1.649189 1.703656 1.823169 1.816115 1.464359 1.890687 1.682977 1.759442 1.986099 1.938147 1.831555 1.980557 1.927227 1.875889 1.423743 1.987149 1.926203 1.831208 2.028321 1.910071 1.498869 1.816037 1.746189 1.393548 1.852106 1.956816 1.706459 1.703880 1.664898 1.649813 2.043800 1.827488 1.816288 1.809704 1.796421 1.623979 1.776638 1.820843 2.152985 1.818421 1.942422 1.959887 2.192665 1.940581 1.790076 1.863529 2.005795 2.375778 1.936354 2.103648 2.051921 2.044263 2.021146 1.910464 2.017397 2.050280 2.048354 2.008711 2.076336 2.224650 2.003319 1.996101 1.888053 1.995956 1.941348 1.899775 1.884224 1.991778 2.132245 2.120382 2.055071 1.995453 1.958896 1.996538 2.114608 2.596697 2.321445 1.980335 2.695888 2.450352 2.316989 2.175968 2.253896 2.298270 2.398863 2.455660 2.327114 2.582942 2.481127 2.440506 2.663661 2.582845 2.620104 2.812175 2.685676 2.711955 2.758653 2.690766 2.895883 2.749146 2.704458 2.923061 2.898138 2.833008 2.892223 2.921319 2.961705 2.875783 2.870307 2.880665 2.981610 2.952107 2.921717 2.950083 2.940266 2.878070 2.962253 2.984383 3.055004 2.976374 2.986150 2.988266 3.006411 2.928990 2.649366 2.941189 2.816170 2.903117 2.908506 2.921343 2.822026 2.782219 2.796483 2.796379 2.817735 2.897931 2.839736 2.953101 2.979087 2.815812 2.738933 2.981550 2.887305 2.734855 2.930462 2.989174 3.089683 2.923777 2.998233 3.175443 3.007400 3.011465 2.926798 3.038671 3.297949 3.247138 3.292415 3.147298 3.030297 5.005401 4.483830 4.909407 5.017935 4.874030 5.109084 5.248883 5.133006 5.352285 5.287069 57.407295 57.411396 57.415603 57.408152 57.409148 57.410552 57.401550 57.406256 57.402138 57.401135 57.394080 57.395270 57.378454 57.390911 57.388236 57.375132 57.386647 57.392554 57.381661 105.853598 105.848269 105.847688 105.846885 105.847555 105.846157 105.844489 105.843903 105.841517 105.840216 1.484317387439D+03 PT55947.700S 2017-07-17T00:01:09.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13227 0.85941 0.93692 0.91250 0.96522 1.13226 1.36017 0.13699 0.33840 0.46471 1.13227 0.85941 0.93643 0.91183 1.12555 1.18299 1.15068 0.27636 0.31757 0.34594 1.13230 0.85941 0.94261 0.88572 1.21831 1.10416 1.12892 0.37118 0.24855 0.30947 1.13228 0.85941 0.93755 0.90991 1.20050 1.08846 1.16511 0.39818 0.24658 0.33023 1.13226 0.85954 0.93896 0.91153 0.98896 1.13411 1.34975 0.20547 0.39897 0.52138 1.13227 0.85951 0.94259 0.90728 1.21419 1.17883 1.07535 0.39958 0.36759 0.34270 1.13227 0.85951 0.94193 0.91089 0.96614 1.14503 1.35764 0.20762 0.37961 0.52054 1.13229 0.85948 0.94337 0.91179 1.04219 1.25635 1.16581 0.31045 0.41845 0.35196 1.13228 0.85949 0.94244 0.91300 1.06157 1.29400 1.10987 0.32954 0.45094 0.30504 1.13228 0.85950 0.94225 0.91056 1.10809 1.23424 1.12437 0.35240 0.41922 0.33265 1.17435 0.81392 0.74272 0.55551 0.81981 0.83030 0.93960 -0.00015 0.06196 0.11378 1.17434 0.81401 0.74302 0.54562 0.84203 0.81104 0.93922 0.09270 0.06818 0.19127 1.17434 0.81398 0.74012 0.55343 0.90066 0.90684 0.78206 0.08246 0.16467 0.03455 1.17434 0.81397 0.74473 0.54065 0.76810 0.88961 0.93459 0.02944 0.12565 0.14135 1.17445 0.81387 0.75975 0.50860 0.72446 0.82122 0.97626 0.06251 0.05632 0.11954 1.17429 0.81405 0.74200 0.63145 0.92435 0.87549 0.83644 0.09580 0.15330 0.10527 1.17447 0.81391 0.76255 0.50613 0.82449 0.88226 0.81174 0.07371 0.11138 0.06790 1.17435 0.81399 0.74254 0.57303 0.74551 0.90779 0.93295 0.05059 0.05097 0.21189 1.17437 0.81401 0.74532 0.55955 0.75003 0.91027 0.92096 0.04442 0.06540 0.18813 1.17435 0.81406 0.74561 0.54279 0.79204 0.89473 0.89917 0.00706 0.16294 0.06880 1.17431 0.81412 0.74551 0.60287 0.88487 0.81453 0.93388 0.18863 0.06347 0.15648 1.17432 0.81414 0.74587 0.58485 0.96387 0.86540 0.79464 0.14277 0.06742 0.08306 1.17420 0.81412 0.72208 0.69460 0.90597 0.89316 0.90561 0.18528 0.13672 0.17243 1.17435 0.81395 0.76003 0.34206 0.82952 0.87465 0.90660 0.02406 -0.07041 -0.17909 1.17434 0.81402 0.75199 0.52701 0.83309 0.88165 0.92749 0.20916 0.10893 0.20518 1.17435 0.81401 0.75517 0.51769 0.83527 0.88869 0.91391 0.23968 0.19941 0.04759 1.17438 0.81411 0.75683 0.49840 0.82584 0.88682 0.91145 0.20171 0.17859 -0.02348 1.17438 0.81411 0.75614 0.50667 0.82297 0.87255 0.92919 0.16794 0.05037 0.14722 1.17438 0.81415 0.75519 0.51316 0.82381 0.88113 0.92251 0.14487 0.11640 0.10125 0.51926 0.25502 0.51523 0.20325 0.51658 0.24014 0.51406 0.22602 0.52145 0.28034 0.52120 0.28427 0.51703 0.22678 0.52175 0.24117 0.52272 0.26528 0.52330 0.24224 0.52097 0.25819 0.51506 0.24044 0.52067 0.26465 0.49573 0.14727 0.49327 0.15059 0.49248 0.15313 0.51675 0.24681 0.52337 0.28966 0.49784 0.15670 0.49764 0.15702 0.49918 0.15594 0.51553 0.27430 0.51605 0.26889 0.52201 0.24595 0.52069 0.23988 0.52173 0.25554 0.52139 0.25074 0.52108 0.25032 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 55 56 57 O O O 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 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 -0.238849 -0.239042 -0.200636 -0.268228 -0.440914 -0.419908 -0.421181 -0.392131 -0.398156 -0.415567 -0.051795 -0.221434 -0.153091 -0.162424 -0.016981 -0.352423 -0.028529 -0.203603 -0.172459 -0.101555 -0.378656 -0.236339 -0.604174 0.524271 -0.432848 -0.385766 -0.224662 -0.241537 -0.246848 0.225720 0.281522 0.243285 0.259918 0.198205 0.194531 0.256191 0.237085 0.212007 0.234463 0.220842 0.244492 0.214678 0.356996 0.356136 0.354393 0.236440 0.186976 0.345461 0.345336 0.344872 0.210174 0.215062 0.232046 0.239429 0.222729 0.227872 0.228601 0.00000 -18.78076 -18.76763 -18.75845 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0.06019 0.06615 0.06819 0.07370 0.07800 0.08272 0.08439 0.09082 0.09251 0.09774 0.10337 0.10751 0.11095 0.11441 0.11862 0.12134 0.12372 0.12742 0.13105 0.13425 0.14029 0.14193 0.14604 0.14798 0.15292 0.15327 0.15859 0.16146 0.16332 0.16764 0.17118 0.17566 0.17849 0.18239 0.18332 0.18633 0.19480 0.19666 0.20294 0.20757 0.21434 0.21769 0.22477 0.22545 0.23067 0.23745 0.23929 0.25378 0.25736 0.26174 0.26533 0.27297 0.27555 0.28632 0.29282 0.29640 0.31390 0.31567 0.32365 0.32635 0.32674 0.33329 0.34179 0.34308 0.34792 0.35161 0.35801 0.36353 0.36511 0.36799 0.37202 0.37647 0.37932 0.38421 0.38716 0.39332 0.39729 0.40263 0.40754 0.40982 0.41400 0.41765 0.42114 0.42902 0.43560 0.45451 0.45755 0.46343 0.46666 0.47077 0.47887 0.48315 0.48776 0.48889 0.50050 0.51635 0.52086 0.52438 0.53562 0.54735 0.55348 0.57298 0.58170 0.59883 0.60134 0.61379 0.61764 0.62976 0.63513 0.64462 0.64865 0.65547 0.66557 0.69200 0.69564 0.70549 0.71310 0.73529 0.74116 0.75005 0.76977 0.78048 0.80012 0.81267 0.81892 0.82294 0.83289 0.83976 0.84392 0.84814 0.87566 0.87797 0.88249 0.88795 0.89500 0.89622 0.90253 0.90857 0.92074 0.93266 0.93473 0.94550 0.95037 0.95666 0.96386 0.97340 0.98032 0.99396 1.01262 1.01672 1.02505 1.03058 1.03494 1.03748 1.04132 1.06202 1.07327 1.08536 1.08690 1.10679 1.11155 1.11764 1.12477 1.12847 1.13809 1.14795 1.15199 1.15832 1.16437 1.17886 1.19405 1.20221 1.21012 1.22046 1.24894 1.27419 1.28259 1.29515 1.31544 1.32596 1.33591 1.36562 1.37166 1.41216 1.42907 1.45169 1.49407 1.51897 1.63062 1.68340 1.69724 1.70777 1.75780 1.77523 1.78898 1.81471 1.88656 1.90401 22.30883 22.39480 22.43000 22.49531 22.50904 22.53294 22.54159 22.54548 22.55659 22.58010 22.60090 22.62496 22.63190 22.64268 22.64496 22.64758 22.65990 22.66835 22.76586 41.46658 41.48809 41.49239 41.50059 41.53523 41.53834 41.54648 41.55734 41.58821 41.59668 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V -18.79532 -18.79490 -18.79054 -18.78829 -18.78263 -18.78076 -18.76763 -18.75845 -18.75025 -18.74231 -10.01458 -10.00453 -9.97856 -9.97141 -9.96761 -9.96608 -9.96422 -9.96387 -9.96017 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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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13242 0.85928 0.94364 0.93596 0.95520 1.10113 1.34806 0.17771 0.35217 0.47615 1.13236 0.85943 0.93429 0.92438 1.25761 1.04675 1.11177 0.44243 0.26292 0.37321 1.13241 0.85931 0.94875 0.90052 1.05048 1.21156 1.14649 0.22569 0.37361 0.37302 1.13236 0.85936 0.94150 0.92443 1.20916 1.10048 1.11107 0.38982 0.28235 0.33400 1.13234 0.85947 0.94220 0.92557 0.99608 1.11346 1.33039 0.23701 0.40653 0.52135 1.13236 0.85943 0.94719 0.92235 1.18450 1.19931 1.05340 0.38949 0.39132 0.34531 1.13236 0.85943 0.94711 0.92394 0.95305 1.12894 1.35385 0.21297 0.38687 0.52400 1.13233 0.85947 0.94254 0.91623 1.13624 0.98838 1.31902 0.40787 0.22194 0.52273 1.13234 0.85945 0.94177 0.92411 1.27300 1.00899 1.15868 0.50118 0.25204 0.41074 1.13232 0.85953 0.93706 0.92801 1.15100 1.03076 1.26201 0.43040 0.30089 0.46571 1.17444 0.81394 0.74349 0.55842 0.81149 0.81891 0.92404 -0.00445 0.05264 0.10308 1.17443 0.81398 0.74152 0.56411 0.81825 0.81611 0.91851 0.08665 0.07755 0.16042 1.17440 0.81399 0.73747 0.56341 0.88885 0.89065 0.78123 0.07359 0.14724 0.04428 1.17440 0.81399 0.74134 0.55918 0.76525 0.87715 0.92025 0.03855 0.12785 0.13318 1.17456 0.81389 0.75922 0.53177 0.70669 0.80989 0.96446 0.05703 0.06644 0.11390 1.17438 0.81410 0.74135 0.66229 0.89208 0.89011 0.81578 0.11424 0.11450 0.12043 1.17464 0.81387 0.76668 0.54295 0.82505 0.70229 0.93408 0.10558 0.03619 0.16924 1.17441 0.81404 0.73923 0.57681 0.86170 0.82203 0.87670 0.12948 0.11628 0.06048 1.17443 0.81402 0.74035 0.58387 0.85542 0.79413 0.90191 0.06487 0.06571 0.19058 1.17447 0.81399 0.74568 0.56644 0.89964 0.72800 0.91321 0.14182 0.02997 0.06066 1.17437 0.81404 0.74073 0.65237 0.80663 0.95660 0.83794 0.07253 0.22316 0.12440 1.17444 0.81412 0.74710 0.62055 0.95734 0.86281 0.75326 0.14637 0.08579 0.08814 1.17423 0.81416 0.72167 0.69665 0.89418 0.87357 0.92048 0.16532 0.10520 0.21438 1.17443 0.81400 0.75787 0.39184 0.78694 0.87762 0.90759 0.11308 -0.10198 -0.20621 1.17441 0.81405 0.75136 0.56397 0.79692 0.88413 0.92675 0.22611 0.07950 0.21446 1.17440 0.81403 0.75427 0.55856 0.79050 0.90764 0.91074 0.21095 0.17560 0.07931 1.17442 0.81415 0.75455 0.52477 0.78983 0.90011 0.91249 0.21310 0.14981 0.00706 1.17442 0.81412 0.75509 0.52972 0.78715 0.88203 0.93447 0.20058 0.00596 0.15720 1.17442 0.81417 0.75325 0.54057 0.79702 0.89776 0.90947 0.23564 0.12385 0.01869 0.51092 0.28065 0.51276 0.23897 0.50982 0.26815 0.50839 0.24059 0.51226 0.29023 0.51307 0.25720 0.50749 0.23948 0.51622 0.23150 0.51484 0.23170 0.51561 0.20539 0.51454 0.23522 0.50463 0.21551 0.51449 0.24311 0.48332 0.15006 0.48123 0.16393 0.48485 0.16291 0.51223 0.25136 0.51556 0.27865 0.46265 0.16226 0.47151 0.16138 0.48266 0.15454 0.51135 0.27904 0.50870 0.26247 0.51614 0.25081 0.51387 0.23121 0.51577 0.25302 0.51520 0.24570 0.51528 0.24504 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 55 56 57 O O O 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 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 -0.281722 -0.345139 -0.221840 -0.284535 -0.464397 -0.424652 -0.422508 -0.446747 -0.462306 -0.497690 0.004003 -0.171528 -0.115108 -0.151139 0.002178 -0.339262 -0.070574 -0.171163 -0.185276 -0.073872 -0.402773 -0.249937 -0.579831 0.484818 -0.431654 -0.376011 -0.240296 -0.240737 -0.264835 0.208423 0.248273 0.222031 0.251020 0.197512 0.229728 0.253028 0.252276 0.253455 0.278992 0.250235 0.279862 0.242400 0.366622 0.354846 0.352237 0.236403 0.205789 0.375086 0.367106 0.362807 0.209609 0.228828 0.233049 0.254927 0.231207 0.239099 0.239681 0.00000 -1.05224456e+00 -4.74538740e-01 -1.88538209e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6745 -1.2062 -4.7922 5.6190 -183.8157 -173.2687 -171.5122 21.3711 4.9949 -6.5532 -7.6168 2.9301 4.6867 21.3711 4.9949 -6.5532 -142.9047 -115.7881 -38.7166 53.6653 81.5353 -30.6029 -31.8632 -9.6848 -37.5951 16.6570 -6412.8405 -7320.3091 -1530.9338 270.4591 -357.1652 185.4407 -121.0351 -335.9057 -203.1601 -2496.0710 -1189.1981 -1426.1245 -21.3837 -5.1656 81.3789 0 -1491.1773446 6.991E-9 2.155E-5 -5.662914,2.1784658,3.4844483,15.8888729,3.713559,-4.8721672 C01 [X(C19H28O10)] -1.0522446 -0.4745387 -1.8853821 @ 0.000009062 0.000052985 0.000001962 0.000017501 -0.000023212 -0.000026057 0.000009038 -0.000006248 0.000004305 -0.000003087 0.000007118 0.000007623 0.000030041 0.000024650 -0.000006227 0.000021519 -0.000018451 0.000002097 -0.000002226 0.000012680 0.000017327 0.000020822 0.000072517 0.000000867 -0.000018956 0.000011846 0.000055066 -0.000006584 0.000070243 0.000038654 -0.000012273 -0.000057909 0.000014425 -0.000020749 -0.000055357 0.000005965 -0.000039055 -0.000001387 0.000002263 -0.000001583 0.000006392 0.000006538 0.000030175 -0.000019453 0.000006794 -0.000027132 -0.000007046 -0.000007525 -0.000039759 0.000059836 -0.000037885 0.000075276 -0.000043620 0.000023597 0.000012307 -0.000064037 -0.000024712 0.000040885 -0.000042232 -0.000032216 -0.000003381 -0.000000865 0.000013380 -0.000016602 -0.000017070 -0.000007136 0.000003219 0.000024082 0.000000507 -0.000005080 0.000006199 -0.000007741 -0.000003402 -0.000010899 -0.000011447 0.000014355 0.000000148 0.000014090 0.000005874 -0.000001601 -0.000015691 -0.000006466 0.000002714 -0.000001923 -0.000006579 -0.000015111 0.000009599 0.000000832 0.000021225 -0.000004858 0.000002188 0.000013004 0.000014658 0.000011513 0.000004147 -0.000001341 0.000000304 -0.000001169 0.000003897 -0.000004046 0.000001904 -0.000004082 -0.000001954 0.000010502 0.000016003 0.000005152 -0.000001432 -0.000003520 0.000002979 0.000007127 0.000009693 -0.000011322 0.000010535 0.000012190 -0.000000711 -0.000015907 0.000012081 -0.000015953 0.000000932 -0.000003488 -0.000005986 -0.000006037 -0.000000437 0.000003782 0.000011019 -0.000001607 0.000003187 0.000012164 0.000007675 -0.000023343 0.000012267 0.000010223 -0.000020650 -0.000017610 -0.000010368 0.000004630 -0.000002424 -0.000003405 -0.000000634 -0.000003488 -0.000004391 -0.000032373 -0.000072517 -0.000013187 -0.000006533 0.000073163 -0.000021849 0.000002236 -0.000004738 -0.000016621 0.000005852 0.000004363 -0.000014201 -0.000001690 -0.000013864 -0.000008089 0.000002700 -0.000000642 -0.000005880 -0.000001047 -0.000004030 -0.000004209 0.000002661 -0.000000440 -0.000006407 -0.000001890 -0.000004573 -0.000000831 0.000002956 -0.000000392 -0.000004149 388.19729999999976 AuxInfo=1/0/N:29,27,28,25,26,23,22,21,16,24,20,11,19,12,13,18,14,17,15,10,9,5,6,8,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:57OOOOOOOOOOCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s5s11;s6s12;s7s13;s1s4s14;s2s11;s2s3;s8s17;s9s18;s10s19;s3s20;s4;s22;s23;s24;s24;s25;s26;s27s28;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s5;s6;s7;s22;s22;s8;s9;s10;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000131129 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C19H28O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.19729999999976 0 1 AuxInfo=1/0/N:29,27,28,25,26,23,22,21,16,24,20,11,19,12,13,18,14,17,15,10,9,5,6,8,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:57OOOOOOOOOOCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s5s11;s6s12;s7s13;s1s4s14;s2s11;s2s3;s8s17;s9s18;s10s19;s3s20;s4;s22;s23;s24;s24;s25;s26;s27s28;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s5;s6;s7;s22;s22;s8;s9;s10;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16337.inp" -scrdir="/scratch/" chk=000131129-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131129 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 16 16 16 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000466 0.000105 0.094837 0.022931 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.453952e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3184.0971265395 346 808 346 111 111 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 57 57 57 1.00e+00 60 F C19H28O10 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 0 0 0 388.19729999999976 AuxInfo=1/0/N:29,27,28,25,26,23,22,21,16,24,20,11,19,12,13,18,14,17,15,10,9,5,6,8,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3/rA:57OOOOOOOOOOCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s5s11;s6s12;s7s13;s1s4s14;s2s11;s2s3;s8s17;s9s18;s10s19;s3s20;s4;s22;s23;s24;s24;s25;s26;s27s28;s11;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s21;s5;s6;s7;s22;s22;s8;s9;s10;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1767555 0.1497059 0.0954540 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= 26565 NPrTT= 135114 LenC2= 22716 LenP2D= 68553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 1.09D-03 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 337 337 337 337 337 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1490.73791446258 -1490.80004100409 -0.062126541514 -1491.14891893265 -0.348877928561 -1491.16997025806 -0.021051325411 -1491.17607357208 -0.006103314015 -1491.17692626330 -0.000852691221 -1491.17695328786 -0.000027024562 -1491.17728026103 -0.000326973166 -1491.17728953999 -0.000009278961 -1491.17728741992 0.000002120067 -1491.17729075703 -0.000003337109 -1491.17729081138 -0.000000054346 -1491.17729081306 -0.000000001686 -1491.17729081334 -0.000000000275 -1491.17729081333 0.000000000005 -1491.17729081 15 1.484317574500e+03 -9.860731873614e+03 3.701139881761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382540 IEndB= 382540 NGot= 402653184 MDV= 402407347 LenX= 402407347 LenY= 402287190 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652264 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= 740000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 3.06D+02 7.40D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 7.58D+01 1.80D+00. 171 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 2.38D-01 3.76D-02. 171 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 8.99D-05 4.31D-04. 107 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 1.21D-08 6.18D-06. 3 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 1.57D-12 7.24D-08. 2 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 9.76D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 796 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.335 7.691 228.683 1.462 -10.437 196.402 426.461 31.433 350.907 16.764 -26.036 377.463 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17526.200S 2017-07-17T01:14:32.000+02:00 -18.79533 -18.79489 -18.79055 -18.78829 -18.78263 -18.78073 -18.76763 -18.75844 -18.75026 -18.74231 -10.01457 -10.00453 -9.97856 -9.97141 -9.96761 -9.96607 -9.96421 -9.96387 -9.96016 -9.95388 -9.95370 -9.94451 -9.92745 -9.91999 -9.91969 -9.91874 -9.91763 -9.91726 -9.91261 -0.99536 -0.98506 -0.96062 -0.94920 -0.94261 -0.93700 -0.92527 -0.92360 -0.92154 -0.91159 -0.79002 -0.73927 -0.73278 -0.71810 -0.70755 -0.68950 -0.68475 -0.67045 -0.64323 -0.60381 -0.60053 -0.58448 -0.57260 -0.56341 -0.55639 -0.53988 -0.53148 -0.51488 -0.49581 -0.49115 -0.48455 -0.48044 -0.47833 -0.47211 -0.47012 -0.45976 -0.44892 -0.43951 -0.43069 -0.42595 -0.41923 -0.41496 -0.41158 -0.40982 -0.40831 -0.39571 -0.39498 -0.38638 -0.38283 -0.38174 -0.37168 -0.36545 -0.36197 -0.35729 -0.35664 -0.34747 -0.34165 -0.33097 -0.33005 -0.32616 -0.31881 -0.31162 -0.30790 -0.30506 -0.29974 -0.29675 -0.29069 -0.27980 -0.26900 -0.26756 -0.26046 -0.24900 -0.24438 -0.24310 -0.23804 -0.23738 -0.23226 -0.23007 -0.22885 -0.21812 -0.21455 -0.20397 -0.05125 -0.05099 0.00044 0.00794 0.01897 0.02979 0.04632 0.04701 0.06020 0.06615 0.06819 0.07370 0.07801 0.08272 0.08439 0.09081 0.09251 0.09775 0.10337 0.10751 0.11095 0.11441 0.11862 0.12135 0.12373 0.12742 0.13104 0.13425 0.14029 0.14192 0.14603 0.14798 0.15292 0.15326 0.15858 0.16147 0.16332 0.16764 0.17118 0.17566 0.17850 0.18238 0.18332 0.18633 0.19479 0.19666 0.20294 0.20758 0.21434 0.21769 0.22477 0.22545 0.23068 0.23744 0.23929 0.25378 0.25737 0.26174 0.26532 0.27300 0.27556 0.28630 0.29281 0.29638 0.31389 0.31566 0.32364 0.32635 0.32677 0.33329 0.34185 0.34308 0.34793 0.35160 0.35798 0.36353 0.36511 0.36800 0.37202 0.37647 0.37934 0.38421 0.38716 0.39333 0.39728 0.40263 0.40753 0.40983 0.41406 0.41763 0.42117 0.42902 0.43560 0.45452 0.45754 0.46344 0.46667 0.47078 0.47888 0.48317 0.48774 0.48891 0.50053 0.51637 0.52091 0.52437 0.53562 0.54735 0.55346 0.57296 0.58169 0.59884 0.60133 0.61378 0.61764 0.62975 0.63514 0.64463 0.64866 0.65548 0.66557 0.69199 0.69568 0.70548 0.71310 0.73529 0.74115 0.75005 0.76976 0.78047 0.80011 0.81266 0.81891 0.82293 0.83289 0.83975 0.84391 0.84814 0.87565 0.87796 0.88249 0.88795 0.89501 0.89622 0.90253 0.90856 0.92074 0.93267 0.93473 0.94549 0.95037 0.95666 0.96386 0.97340 0.98031 0.99396 1.01265 1.01671 1.02505 1.03057 1.03494 1.03749 1.04133 1.06202 1.07330 1.08538 1.08692 1.10679 1.11157 1.11764 1.12478 1.12848 1.13808 1.14798 1.15201 1.15832 1.16436 1.17886 1.19406 1.20220 1.21013 1.22047 1.24895 1.27420 1.28260 1.29516 1.31546 1.32596 1.33592 1.36562 1.37164 1.41217 1.42907 1.45171 1.49405 1.51897 1.63064 1.68339 1.69724 1.70778 1.75781 1.77524 1.78897 1.81472 1.88663 1.90399 22.30882 22.39481 22.43001 22.49531 22.50904 22.53294 22.54160 22.54547 22.55658 22.58011 22.60089 22.62496 22.63191 22.64268 22.64496 22.64759 22.65990 22.66835 22.76586 41.46658 41.48809 41.49239 41.50059 41.53523 41.53833 41.54648 41.55734 41.58821 41.59668 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 55 56 57 O O O 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 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 -0.281815 -0.345196 -0.222005 -0.284614 -0.464378 -0.424661 -0.422539 -0.446737 -0.462327 -0.497681 0.004088 -0.171834 -0.114791 -0.151347 0.002457 -0.339339 -0.070137 -0.171610 -0.185059 -0.073889 -0.402675 -0.249908 -0.580026 0.484780 -0.431729 -0.375897 -0.240239 -0.240719 -0.264826 0.208408 0.248345 0.221930 0.251087 0.197535 0.229727 0.253044 0.252271 0.253513 0.278984 0.250207 0.279771 0.242444 0.366629 0.354838 0.352253 0.236361 0.205851 0.375079 0.367092 0.362807 0.209640 0.228869 0.233121 0.254864 0.231204 0.239102 0.239677 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 O O O C C C C C C C C C C C C C C C C C C C -0.281815 -0.345196 -0.222005 -0.284614 -0.097749 -0.069823 -0.070286 -0.071658 -0.095235 -0.134875 0.212497 0.076511 0.107140 0.099740 0.199992 0.143432 0.182134 0.081903 0.093925 0.176318 0.119540 0.192304 -0.141517 0.484780 -0.198608 -0.121033 -0.009035 -0.001616 -0.025149 0.00000 -4.88669757e-01 1.36440802e+00 -1.66950003e+00 2.60335169e+02 7.69140254e+00 2.28682624e+02 1.46218395e+00 -1.04366766e+01 1.96402098e+02 -10.8531 -5.9166 -0.0002 0.0001 0.0007 8.5448 19.3486 24.0296 26.2716 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2852 23.6572 26.0828 40.6776 44.3409 50.8855 58.9957 73.2262 86.6802 91.6731 107.9678 120.5958 149.8346 159.6143 175.4836 185.1874 211.2436 221.5015 237.3083 242.6526 246.4681 251.9098 277.9728 280.3954 309.7448 312.6045 317.5907 327.9354 330.7862 346.9300 358.8962 362.5380 380.9431 403.7337 406.2310 413.4210 435.0510 444.1258 448.9174 474.4547 488.7237 500.6923 538.7878 540.1465 548.2743 558.5838 565.6594 575.5470 604.2336 609.7234 617.8073 626.8831 689.9780 706.6325 755.0768 764.3202 776.2000 803.3694 820.4116 827.6045 844.2939 857.7347 871.5973 895.2979 908.1846 918.9964 939.6172 951.2282 955.6938 963.2009 977.7138 978.2900 990.3275 995.7339 1001.1133 1003.7454 1006.4667 1014.9486 1021.8414 1027.3844 1029.1431 1038.1908 1039.6683 1045.3974 1060.8617 1064.6611 1067.4155 1084.0575 1095.7720 1103.6498 1119.8216 1146.3677 1163.0453 1167.8700 1170.8845 1184.1871 1189.5563 1208.7259 1214.1709 1216.5364 1226.5538 1236.5522 1242.5893 1247.4402 1247.8514 1255.1970 1261.3574 1272.6370 1280.1993 1282.2907 1314.4157 1323.9582 1324.2228 1327.1081 1335.3881 1338.3332 1340.5801 1346.8222 1348.3077 1353.5496 1357.9747 1373.0868 1378.0324 1381.0130 1381.9150 1394.4009 1415.8692 1416.3153 1434.6856 1440.1317 1451.7198 1458.0714 1474.2369 1477.9525 1485.4127 1590.0186 1612.0429 2899.9197 2933.2572 2954.5820 2958.6924 2992.1158 2994.9090 3001.7186 3016.0722 3023.0789 3029.4472 3043.2690 3050.6265 3056.3365 3061.3295 3063.5279 3072.3965 3090.0714 3114.3185 3123.5330 3137.1492 3150.3790 3162.9705 3341.2622 3380.3670 3537.2847 3565.8195 3566.5689 3585.5481 5.4751 6.0119 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