Gaussian 09 GINC-KIMIK2153 CBGUSER 000163078 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.19849999999974 0 1 AuxInfo=1/0/N:24,27,25,17,21,18,19,14,22,26,23,20,16,15,13,12,9,11,10,5,8,7,4,1,6,3,2/CRV:5.3,9.3,10.3,11.3,21.1,22.1/rA:53OOOOOOO1O1CCCCCCCCCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s2s10;s3s9;s1s10;s4s12s13;s2s11;s9;s11;s5s11;s6s18;s16;s20s21;s3s7;s22;s23;s6s8;s26;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s4;s5;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10634.inp" -scrdir="/scratch/" chk=000163078.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000163078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 16 16 16 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 26 27 27 27 10 14 12 16 13 23 15 43 19 44 20 26 23 26 10 11 13 17 12 14 16 18 19 15 28 15 29 30 31 32 21 33 34 35 36 20 37 38 39 40 22 41 22 42 24 25 45 46 47 48 49 50 27 51 52 53 1.437 1.4338 1.432 1.4398 1.4275 1.365 1.4142 0.9723 1.4075 0.9722 1.4262 1.3656 1.2236 1.2236 1.5176 1.6026 1.5864 1.5331 1.49 1.5097 1.5687 1.5647 1.553 1.5359 1.0945 1.5511 1.0779 1.0825 1.0816 1.0974 1.5054 1.0952 1.0959 1.0931 1.0943 1.5389 1.096 1.0907 1.0923 1.0928 1.5078 1.0989 1.3436 1.088 1.5025 1.4988 1.0951 1.0948 1.0947 1.0928 1.0929 1.0938 1.4987 1.0919 1.0938 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 15 19 20 10 10 10 11 11 13 1 1 9 9 12 9 9 9 16 16 18 2 2 2 10 10 15 3 3 3 9 9 15 1 1 10 10 30 4 4 4 12 12 13 2 2 2 11 11 21 9 9 9 34 34 35 11 11 11 20 20 37 5 5 5 11 11 39 6 6 6 18 18 22 16 16 22 20 20 21 3 3 7 22 22 22 45 45 46 23 23 23 48 48 49 6 6 8 26 26 26 51 51 52 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 16 23 43 44 26 11 13 17 13 17 17 9 12 12 14 14 16 18 19 18 19 19 10 15 28 15 28 28 9 15 29 15 29 29 30 31 30 31 31 12 13 32 13 32 32 11 21 33 21 33 33 34 35 36 35 36 36 20 37 38 37 38 38 11 39 40 39 40 40 18 22 41 22 41 41 22 42 42 21 24 24 7 25 25 45 46 47 46 47 47 48 49 50 49 50 50 8 27 27 51 52 53 52 53 53 116.7042 115.5794 107.4894 107.3618 115.6336 105.7152 99.89 114.2622 110.0405 113.3453 112.6038 115.9741 114.1953 105.0071 128.0196 124.9581 108.9378 111.7488 110.3721 107.8837 109.6034 108.2447 108.1371 113.8449 107.8753 101.4449 113.9201 111.6186 110.8621 108.1573 105.207 105.8726 118.3998 107.9907 117.5897 117.4157 118.2505 119.1824 114.6336 112.1825 112.7053 107.886 104.9499 108.1619 110.8899 113.5471 105.7451 107.1239 114.3097 109.9926 105.5659 111.7263 112.3381 111.5372 105.8724 106.8765 108.1595 114.6904 108.5466 109.1641 105.3681 112.9505 105.5685 107.4934 106.9234 109.1594 112.75 111.9311 108.4139 109.0924 110.2019 107.6584 113.8516 108.0849 107.745 124.7689 115.9129 119.3174 121.9877 116.7598 121.2279 126.2835 109.665 124.0515 112.2501 110.2755 110.3401 107.6779 107.6423 108.5261 109.8134 109.7895 109.3693 110.6537 108.5935 108.5891 126.2231 109.7215 124.0553 109.5718 110.8987 109.0713 109.4536 110.1254 107.698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 12 12 12 23 23 23 13 13 43 43 43 44 44 44 26 26 26 20 20 11 11 11 13 13 13 17 17 17 10 10 10 13 13 13 17 17 17 10 10 10 11 11 11 17 17 17 10 10 10 11 11 11 13 13 13 1 1 1 9 9 9 14 14 14 9 9 12 12 9 9 9 18 18 18 19 19 19 9 9 9 16 16 16 19 19 19 9 9 9 16 16 16 18 18 18 2 2 2 10 10 10 28 28 28 3 3 3 9 9 9 29 29 29 2 2 11 11 33 33 11 11 11 37 37 37 38 38 38 6 6 18 18 41 41 16 16 42 42 20 20 20 21 21 21 3 3 3 7 7 7 6 6 6 8 8 8 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 26 12 12 12 16 16 16 13 13 13 23 23 15 15 15 19 19 19 20 20 20 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 10 15 28 11 21 33 9 15 29 7 25 12 13 32 11 39 40 18 22 41 8 27 1 12 14 1 12 14 1 12 14 16 18 19 16 18 19 16 18 19 3 15 29 3 15 29 3 15 29 34 35 36 34 35 36 34 35 36 2 15 28 2 15 28 2 15 28 30 31 30 31 2 21 33 2 21 33 2 21 33 20 37 38 20 37 38 20 37 38 5 39 40 5 39 40 5 39 40 4 13 32 4 13 32 4 13 32 4 12 32 4 12 32 4 12 32 22 42 22 42 22 42 6 22 41 6 22 41 6 22 41 21 24 21 24 21 24 20 24 20 24 45 46 47 45 46 47 48 49 50 48 49 50 51 52 53 51 52 53 -59.1131 52.7917 177.2487 44.7944 170.9112 -76.8415 -177.2398 -61.581 53.6323 -0.003 179.9775 55.2603 173.4637 -63.7717 179.2895 -59.3975 57.6838 54.3123 179.9967 -62.748 30.0071 -150.0221 162.3755 -70.5683 93.7102 -83.3934 43.6628 -152.0587 37.0401 164.0962 -31.6252 55.6698 -63.4358 176.0534 -51.3417 -170.4473 69.0419 -178.4301 62.4643 -58.0465 94.9499 -22.1197 -143.37 -154.1795 88.7509 -32.4994 -26.6784 -143.7479 95.0018 -53.1249 65.6934 -172.6781 -174.3313 -55.513 66.1156 59.9371 178.7554 -59.6161 -160.2022 79.775 -40.2923 71.6602 -48.3625 -168.4299 -93.2426 146.7347 26.6673 -153.6176 -6.26 7.7596 155.1172 -42.0988 -163.5425 77.9232 79.3911 -42.0527 -160.587 -162.9547 75.6015 -42.9328 174.523 57.0127 -57.5885 54.795 -62.7152 -177.3164 -63.7319 178.7578 64.1566 -57.8809 -175.4694 61.9772 62.1026 -55.4859 -178.0393 179.531 61.9425 -60.6109 38.8083 -83.8971 157.6779 154.7035 31.9982 -86.4268 -83.6133 153.6814 35.2564 113.0702 -124.563 -7.9969 -128.0555 -5.6887 110.8773 -0.3047 122.0621 -121.3718 -109.9665 70.3607 15.6826 -163.9903 136.6987 -42.9741 84.3895 -39.1552 -158.821 -156.3079 80.1474 -39.5184 -41.5582 -165.1029 75.2313 -113.7337 68.0504 9.2067 -169.0092 129.0647 -49.1512 2.4225 -179.4405 -177.915 0.222 178.5577 58.4978 -61.3832 0.3273 -119.7326 120.3865 60.8686 -61.0072 179.9406 -119.1504 118.9738 -0.0784 102.231 -18.7071 -137.152 -77.7974 161.2645 42.8196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 20276 LenP2D= 63158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 8.99D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00423 0.00448 0.00582 0.00676 0.00748 0.00783 0.00845 0.00958 0.01101 0.01182 0.01238 0.01293 0.01378 0.01668 0.01729 0.02217 0.02551 0.02605 0.02826 0.03045 0.03318 0.03637 0.03719 0.03984 0.04147 0.04262 0.04348 0.04428 0.04660 0.04796 0.04877 0.04999 0.05279 0.05336 0.05459 0.05582 0.05638 0.05708 0.05842 0.06054 0.06279 0.06349 0.06417 0.06843 0.07102 0.07272 0.07306 0.07368 0.07492 0.07536 0.07582 0.08169 0.08388 0.08775 0.08891 0.09110 0.10374 0.10822 0.11796 0.12548 0.13144 0.13752 0.13758 0.14999 0.15116 0.15649 0.15857 0.15906 0.15962 0.15988 0.15996 0.16000 0.16002 0.16006 0.16010 0.16031 0.16056 0.16093 0.16186 0.16286 0.16421 0.16473 0.17084 0.18078 0.18868 0.20266 0.20753 0.21627 0.22183 0.24097 0.24278 0.24770 0.24796 0.24961 0.25154 0.25315 0.25514 0.26472 0.26858 0.27336 0.27595 0.28353 0.28721 0.29146 0.29426 0.29946 0.30513 0.31269 0.32117 0.32256 0.32536 0.32689 0.33087 0.33809 0.33970 0.34133 0.34216 0.34250 0.34277 0.34290 0.34302 0.34346 0.34357 0.34386 0.34421 0.34458 0.34482 0.34500 0.34560 0.34592 0.34679 0.34902 0.35032 0.35120 0.35668 0.35797 0.36155 0.36844 0.38945 0.39322 0.40991 0.43100 0.44536 0.49180 0.51836 0.52401 0.52636 0.53880 0.55343 0.81825 0.92333 0.94209 RFO step: Lambda=-3.10390230D-07. 1 2 3 0.00150843 0.00000283 0.00000000 0.00000271 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 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 2.86843 2.85893 2.80291 2.88023 2.82847 2.61621 2.75082 1.88157 2.75667 1.89350 2.87029 2.64789 2.38151 2.36828 2.92058 3.02647 3.00844 2.90735 2.86630 2.80727 2.94303 2.94051 2.96947 2.93225 2.07898 2.94702 2.07862 2.07423 2.07274 2.08496 2.85009 2.09563 2.08373 2.08676 2.08120 2.91081 2.08704 2.08744 2.07824 2.09727 2.86177 2.09403 2.56994 2.07334 2.85835 2.85243 2.08422 2.09316 2.09018 2.08410 2.08722 2.07683 2.85926 2.08956 2.07937 2.08065 2.00676 2.05183 1.87371 1.95057 2.02346 1.87132 1.74619 1.96576 1.89175 1.97842 1.99307 2.05872 1.98640 1.81354 2.23677 2.17557 1.90277 1.93621 1.94793 1.88418 1.90327 1.88816 1.93941 1.93036 1.83286 1.76685 2.00581 1.99153 1.95813 1.86303 1.88121 1.86705 1.95909 1.93351 2.00233 1.99310 2.08483 2.09221 2.01732 1.96551 1.99286 1.87356 1.81414 1.91875 1.89798 1.97639 1.82309 1.87830 1.99352 1.89056 1.89743 1.91183 1.94049 1.95675 1.87851 1.89593 1.87803 2.00575 1.89848 1.94894 1.84394 1.89490 1.86386 2.02028 1.83246 1.94382 1.89296 1.89334 1.87455 1.94751 1.85713 1.83451 2.00395 1.88679 1.92681 2.17834 2.02297 2.08185 2.10538 2.03180 2.14580 2.15778 1.94174 2.18363 1.94905 1.93797 1.92838 1.89019 1.89111 1.86435 1.92613 1.91311 1.91747 1.87102 1.92664 1.90886 2.14939 1.93311 2.20051 1.90759 1.94109 1.91302 1.88682 1.88290 1.93120 -0.95581 0.99216 -3.13475 0.75198 2.93144 -1.33700 1.62110 -2.62230 -0.54442 -0.08605 3.04706 -0.31469 1.74902 -2.42894 1.47642 -2.72030 -0.69689 1.45244 -2.63257 -0.58846 0.00948 -3.11316 2.83510 -1.23090 1.56103 -1.47630 0.74089 -2.75036 0.64699 2.86418 -0.62707 1.05808 -1.01454 -3.12159 -0.81274 -2.88536 1.29078 -3.04463 1.16594 -0.94112 1.69990 -0.33747 -2.46177 -2.62731 1.61850 -0.50580 -0.40378 -2.44116 1.71772 -0.84267 1.23130 -2.94874 -2.97129 -0.89732 1.20582 1.13371 -3.07550 -0.97236 -2.83998 1.39296 -0.76195 1.18159 -0.86866 -3.02357 -1.62640 2.60654 0.45163 -2.66194 0.02020 0.06352 2.74565 -0.79134 -2.87544 1.29061 1.31352 -0.77057 -2.88772 -2.92207 1.27702 -0.84012 3.03844 0.97595 -1.07663 0.95464 -1.10786 3.12275 -1.10270 3.11799 1.06541 -1.11329 3.11680 1.08591 0.98993 -1.06317 -3.09406 3.03501 0.98190 -1.04898 0.72974 -1.43624 2.81800 2.78656 0.62058 -1.40836 -1.33196 2.78524 0.75630 1.86748 -2.26755 -0.22409 -2.31641 -0.16825 1.87521 -0.17608 1.97208 -2.26764 -1.86580 1.26771 0.30272 -2.84696 2.41606 -0.73361 1.47668 -0.63815 -2.79755 -2.71358 1.45478 -0.70463 -0.71967 -2.83450 1.28928 -2.05665 1.10594 0.10691 -3.01369 2.24488 -0.87572 0.05906 -3.10495 -3.07420 0.04498 3.10983 0.99820 -1.06718 -0.01023 -2.12186 2.09595 0.86962 -1.18719 2.99803 -2.28061 1.94577 -0.15220 1.61926 -0.46265 -2.60372 -1.50269 2.69858 0.55750 0.00004 -0.00001 -0.00001 0.00006 0.00002 -0.00005 0.00008 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00008 -0.00006 0.00002 -0.00001 0.00000 -0.00005 0.00001 0.00008 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 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0.00009 -0.00002 -0.00001 0.00011 0.00013 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00003 0.00005 0.00002 -0.00005 0.00001 0.00004 -0.00003 -0.00056 -0.00027 -0.00001 0.00022 0.00014 -0.00006 -0.00008 0.00004 -0.00035 0.00019 0.00020 0.00011 -0.00017 0.00015 0.00031 -0.00041 -0.00015 0.00019 0.00011 -0.00012 0.00008 -0.00012 -0.00008 -0.00011 0.00000 0.00004 0.00001 0.00014 -0.00002 -0.00008 -0.00008 0.00013 0.00041 -0.00040 -0.00002 0.00006 -0.00012 0.00009 -0.00010 0.00001 -0.00109 0.00090 0.00010 -0.00041 0.00046 -0.00023 0.00006 -0.00031 -0.00020 0.00041 0.00027 0.00002 -0.00005 0.00005 -0.00011 0.00005 0.00003 -0.00006 0.00002 0.00004 0.00012 -0.00010 -0.00001 0.00036 -0.00012 0.00039 -0.00041 -0.00007 -0.00021 0.00000 -0.00014 0.00016 -0.00005 -0.00002 0.00007 -0.00004 0.00012 -0.00008 0.00003 -0.00002 -0.00001 0.00011 0.00015 -0.00027 0.00000 -0.00004 0.00004 -0.00009 0.00005 0.00005 0.00017 -0.00007 -0.00008 0.00006 0.00017 -0.00025 0.00006 -0.00012 0.00006 0.00005 -0.00011 0.00004 -0.00017 0.00017 0.00002 -0.00101 -0.00107 -0.00097 0.00153 0.00118 0.00138 -0.00068 -0.00058 -0.00113 0.00058 0.00010 0.00650 0.00586 0.00639 -0.00165 -0.00205 -0.00218 -0.00145 -0.00161 -0.00151 0.00051 0.00051 0.00034 0.00032 0.00037 -0.00009 -0.00012 -0.00006 0.00012 0.00010 0.00015 0.00016 0.00029 0.00023 0.00043 0.00055 0.00049 0.00030 0.00042 0.00036 -0.00020 -0.00016 -0.00001 -0.00041 -0.00038 -0.00022 -0.00029 -0.00026 -0.00010 -0.00055 -0.00070 -0.00067 -0.00064 -0.00079 -0.00076 -0.00049 -0.00064 -0.00061 0.00038 0.00052 0.00032 0.00024 0.00038 0.00018 0.00001 0.00014 -0.00006 0.00009 -0.00026 0.00030 -0.00005 -0.00117 -0.00092 -0.00143 -0.00110 -0.00085 -0.00136 -0.00126 -0.00101 -0.00152 0.00024 0.00011 0.00009 0.00039 0.00025 0.00023 0.00042 0.00029 0.00027 0.00011 0.00034 0.00085 0.00004 0.00027 0.00078 -0.00012 0.00011 0.00062 -0.00163 -0.00037 -0.00076 -0.00175 -0.00048 -0.00088 -0.00164 -0.00037 -0.00077 0.00095 0.00040 0.00019 0.00095 0.00040 0.00019 0.00130 0.00075 0.00054 0.00115 0.00101 0.00078 0.00063 0.00136 0.00122 0.00005 0.00027 0.00023 0.00013 0.00035 0.00031 0.00013 0.00035 0.00031 -0.00026 0.00009 -0.00040 -0.00005 -0.00042 -0.00006 -0.00013 -0.00051 0.00001 -0.00037 0.00218 0.00233 0.00227 0.00255 0.00269 0.00263 -0.00313 -0.00326 -0.00286 -0.00362 -0.00375 -0.00335 -0.00311 -0.00287 -0.00285 -0.00312 -0.00288 -0.00286 2.86919 2.85892 2.80307 2.88046 2.82887 2.61590 2.75117 1.88163 2.75613 1.89374 2.87007 2.64801 2.38161 2.36824 2.92052 3.02668 3.00823 2.90734 2.86617 2.80722 2.94300 2.94046 2.96984 2.93217 2.07902 2.94668 2.07863 2.07427 2.07276 2.08507 2.85006 2.09558 2.08376 2.08677 2.08112 2.91089 2.08702 2.08743 2.07836 2.09740 2.86181 2.09402 2.56995 2.07334 2.85834 2.85244 2.08423 2.09319 2.09016 2.08407 2.08727 2.07685 2.85921 2.08957 2.07941 2.08062 2.00620 2.05156 1.87369 1.95079 2.02360 1.87126 1.74611 1.96580 1.89140 1.97861 1.99327 2.05883 1.98623 1.81369 2.23708 2.17516 1.90262 1.93640 1.94804 1.88406 1.90335 1.88804 1.93933 1.93025 1.83286 1.76689 2.00582 1.99167 1.95811 1.86295 1.88113 1.86718 1.95950 1.93311 2.00232 1.99315 2.08471 2.09230 2.01722 1.96552 1.99177 1.87445 1.81425 1.91834 1.89843 1.97616 1.82314 1.87798 1.99332 1.89097 1.89770 1.91186 1.94044 1.95681 1.87840 1.89598 1.87806 2.00569 1.89850 1.94897 1.84406 1.89480 1.86385 2.02064 1.83234 1.94421 1.89254 1.89327 1.87434 1.94751 1.85699 1.83467 2.00390 1.88677 1.92688 2.17830 2.02308 2.08177 2.10541 2.03178 2.14579 2.15789 1.94189 2.18336 1.94905 1.93793 1.92841 1.89010 1.89115 1.86441 1.92630 1.91305 1.91740 1.87107 1.92681 1.90861 2.14945 1.93300 2.20057 1.90764 1.94098 1.91306 1.88665 1.88307 1.93122 -0.95681 0.99110 -3.13572 0.75352 2.93261 -1.33562 1.62042 -2.62288 -0.54555 -0.08547 3.04716 -0.30819 1.75489 -2.42255 1.47477 -2.72235 -0.69907 1.45099 -2.63418 -0.58997 0.00999 -3.11265 2.83543 -1.23059 1.56140 -1.47639 0.74078 -2.75043 0.64711 2.86428 -0.62692 1.05824 -1.01425 -3.12136 -0.81231 -2.88480 1.29127 -3.04433 1.16636 -0.94075 1.69971 -0.33763 -2.46178 -2.62772 1.61812 -0.50602 -0.40407 -2.44142 1.71762 -0.84321 1.23060 -2.94941 -2.97193 -0.89811 1.20506 1.13322 -3.07614 -0.97297 -2.83960 1.39348 -0.76163 1.18182 -0.86828 -3.02339 -1.62639 2.60669 0.45157 -2.66184 0.01994 0.06382 2.74560 -0.79251 -2.87636 1.28918 1.31242 -0.77142 -2.88907 -2.92333 1.27601 -0.84164 3.03868 0.97605 -1.07655 0.95502 -1.10760 3.12298 -1.10228 3.11828 1.06568 -1.11318 3.11713 1.08676 0.98997 -1.06290 -3.09328 3.03489 0.98201 -1.04836 0.72811 -1.43661 2.81724 2.78482 0.62010 -1.40924 -1.33360 2.78487 0.75553 1.86842 -2.26715 -0.22390 -2.31546 -0.16785 1.87540 -0.17478 1.97283 -2.26710 -1.86465 1.26872 0.30350 -2.84632 2.41743 -0.73239 1.47673 -0.63787 -2.79732 -2.71345 1.45513 -0.70432 -0.71955 -2.83415 1.28959 -2.05692 1.10603 0.10650 -3.01374 2.24446 -0.87578 0.05892 -3.10546 -3.07419 0.04461 3.11201 1.00053 -1.06491 -0.00768 -2.11916 2.09858 0.86649 -1.19044 2.99517 -2.28422 1.94203 -0.15555 1.61615 -0.46552 -2.60657 -1.50581 2.69570 0.55465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000018 0.008412 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.108019e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 26 27 27 27 10 14 12 16 13 23 15 43 19 44 20 26 23 26 10 11 13 17 12 14 16 18 19 15 28 15 29 30 31 32 21 33 34 35 36 20 37 38 39 40 22 41 22 42 24 25 45 46 47 48 49 50 27 51 52 53 1.5179 1.5129 1.4832 1.5242 1.4968 1.3844 1.4557 0.9957 1.4588 1.002 1.5189 1.4012 1.2602 1.2532 1.5455 1.6015 1.592 1.5385 1.5168 1.4855 1.5574 1.5561 1.5714 1.5517 1.1001 1.5595 1.1 1.0976 1.0968 1.1033 1.5082 1.109 1.1027 1.1043 1.1013 1.5403 1.1044 1.1046 1.0998 1.1098 1.5144 1.1081 1.36 1.0972 1.5126 1.5094 1.1029 1.1077 1.1061 1.1029 1.1045 1.099 1.5131 1.1057 1.1004 1.101 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 12 13 15 19 20 10 10 10 11 11 13 1 1 9 9 12 9 9 9 16 16 18 2 2 2 10 10 15 3 3 3 9 9 15 1 1 10 10 30 4 4 4 12 12 13 2 2 2 11 11 21 9 9 9 34 34 35 11 11 11 20 20 37 5 5 5 11 11 39 6 6 6 18 18 22 16 16 22 20 20 21 3 3 7 22 22 22 45 45 46 23 23 23 48 48 49 6 6 8 26 26 26 51 51 52 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 16 23 43 44 26 11 13 17 13 17 17 9 12 12 14 14 16 18 19 18 19 19 10 15 28 15 28 28 9 15 29 15 29 29 30 31 30 31 31 12 13 32 13 32 32 11 21 33 21 33 33 34 35 36 35 36 36 20 37 38 37 38 38 11 39 40 39 40 40 18 22 41 22 41 41 22 42 42 21 24 24 7 25 25 45 46 47 46 47 47 48 49 50 49 50 50 8 27 27 51 52 53 52 53 53 114.9788 117.561 107.3554 111.7595 115.9357 107.2186 100.0492 112.63 108.389 113.3552 114.1943 117.9562 113.8124 103.9081 128.1573 124.6509 109.0206 110.9368 111.6081 107.9554 109.0495 108.1835 111.1201 110.6018 105.0153 101.2328 114.9245 114.1063 112.1925 106.7438 107.7852 106.9741 112.2475 110.7821 114.7252 114.196 119.4522 119.8746 115.5842 112.6155 114.1826 107.3468 103.9427 109.9362 108.7461 113.239 104.4552 107.6185 114.2205 108.3212 108.7146 109.5401 111.182 112.1136 107.6308 108.6287 107.6035 114.9212 108.7749 111.6659 105.6501 108.5695 106.7912 115.7535 104.9923 111.3725 108.4584 108.4803 107.4039 111.5841 106.4058 105.1097 114.8179 108.105 110.3982 124.8095 115.9075 119.2814 120.6292 116.4137 122.9455 123.6318 111.2537 125.1126 111.6722 111.0375 110.4879 108.3001 108.3523 106.8196 110.3594 109.6132 109.863 107.2013 110.3883 109.3695 123.1508 110.7593 126.0799 109.2968 111.2162 109.6077 108.1068 107.8824 110.6495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 12 12 12 23 23 23 13 13 43 43 43 44 44 44 26 26 26 20 20 11 11 11 13 13 13 17 17 17 10 10 10 13 13 13 17 17 17 10 10 10 11 11 11 17 17 17 10 10 10 11 11 11 13 13 13 1 1 1 9 9 9 14 14 14 9 9 12 12 9 9 9 18 18 18 19 19 19 9 9 9 16 16 16 19 19 19 9 9 9 16 16 16 18 18 18 2 2 2 10 10 10 28 28 28 3 3 3 9 9 9 29 29 29 2 2 11 11 33 33 11 11 11 37 37 37 38 38 38 6 6 18 18 41 41 16 16 42 42 20 20 20 21 21 21 3 3 3 7 7 7 6 6 6 8 8 2 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 26 26 26 26 26 12 12 12 16 16 16 13 13 13 23 23 15 15 15 19 19 19 20 20 20 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 10 15 28 11 21 33 9 15 29 7 25 12 13 32 11 39 40 18 22 41 8 27 1 12 14 1 12 14 1 12 14 16 18 19 16 18 19 16 18 19 3 15 29 3 15 29 3 15 29 34 35 36 34 35 36 34 35 36 2 15 28 2 15 28 2 15 28 30 31 30 31 2 21 33 2 21 33 2 21 33 20 37 38 20 37 38 20 37 38 5 39 40 5 39 40 5 39 40 4 13 32 4 13 32 4 13 32 4 12 32 4 12 32 4 12 32 22 42 22 42 22 42 6 22 41 6 22 41 6 22 41 21 24 21 24 21 24 20 24 20 24 45 46 47 45 46 47 48 49 50 48 49 50 51 52 53 51 52 -54.7636 56.8468 -179.6082 43.0856 167.9589 -76.6043 92.8823 -150.2466 -31.193 -4.9304 174.5836 -18.0304 100.2116 -139.1683 84.5927 -155.8617 -39.9289 83.2187 -150.8352 -33.7161 0.5431 -178.3709 162.4392 -70.5254 89.4406 -84.5855 42.4499 -157.5841 37.07 164.1054 -35.9286 60.6235 -58.1289 -178.8541 -46.5663 -165.3187 73.9561 -174.4444 66.8033 -53.922 97.3974 -19.3356 -141.0493 -150.5338 92.7333 -28.9804 -23.135 -139.868 98.4183 -48.2814 70.5485 -168.9505 -170.2425 -51.4127 69.0884 64.9568 -176.2133 -55.7123 -162.7188 79.8109 -43.6565 67.6999 -49.7705 -173.2379 -93.1857 149.3439 25.8765 -152.5178 1.1573 3.6392 157.3142 -45.3405 -164.7504 73.9463 75.2593 -44.1506 -165.4539 -167.4221 73.1681 -48.1352 174.0898 55.9176 -61.6865 54.6968 -63.4754 178.9205 -63.1799 178.6478 61.0438 -63.7866 178.5794 62.218 56.7189 -60.9151 -177.2765 173.893 56.259 -60.1023 41.8111 -82.2905 161.4595 159.6583 35.5567 -80.6933 -76.3157 159.5827 43.3327 106.9985 -129.9209 -12.8392 -132.7206 -9.64 107.4417 -10.0886 112.9919 -129.9263 -106.9024 72.6344 17.3445 -163.1187 138.4303 -42.0329 84.6076 -36.563 -160.2879 -155.4766 83.3527 -40.3722 -41.2342 -162.4049 73.8703 -117.8376 63.3656 6.1252 -172.6716 128.6219 -50.1749 3.3836 -177.9005 -176.1387 2.5772 178.1801 57.1929 -61.1448 -0.5861 -121.5734 120.089 49.8256 -68.0207 171.7744 -130.6691 111.4846 -8.7203 92.777 -26.5078 -149.1824 -86.098 154.6171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.19849999999974 AuxInfo=1/0/N:24,27,25,17,21,18,19,14,22,26,23,20,16,15,13,12,9,11,10,5,8,7,4,1,6,3,2/CRV:5.3,9.3,10.3,11.3,21.1,22.1/rA:53OOOOOOO1O1CCCCCCCCCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s2s10;s3s9;s1s10;s4s12s13;s2s11;s9;s11;s5s11;s6s18;s16;s20s21;s3s7;s22;s23;s6s8;s26;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s4;s5;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3386167 0.1381438 0.1297608 -18.76225 -18.74973 -18.74428 -10.03754 -10.01392 -9.96936 -9.95647 -9.95005 -9.94824 -9.94693 -9.94498 -9.94288 -9.94120 -9.93223 -9.93104 -9.91796 -9.90968 -9.90342 -9.90043 -9.89106 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0.23299 0.03633 -0.10286 -0.04465 -0.07314 0.00512 -0.02485 0.00403 -0.01016 -0.09597 -0.01578 -0.07801 0.00410 -0.02639 0.03009 -0.01683 0.02426 0.02670 -0.01420 -0.00108 -0.00214 -0.00049 -0.03615 0.02571 0.00718 0.01124 -0.00512 -0.00224 0.01438 -0.00639 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -2.5642 1.3917 0.8409 3.0363 -166.1562 -149.0877 -159.1188 5.4859 -15.7589 14.0191 -8.0353 9.0332 -0.9979 5.4859 -15.7589 14.0191 26.6038 -22.7851 5.8744 19.1615 -6.4657 5.1058 -28.7046 3.0726 26.2563 0.5977 -7663.5687 -2306.2503 -1591.7175 193.8423 -264.9370 -103.6466 2.8331 10.6270 85.0736 -1529.3657 -1752.3544 -662.8666 186.5120 -65.3586 23.0038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.19849999999974 AuxInfo=1/0/N:24,27,25,17,21,18,19,14,22,26,23,20,16,15,13,12,9,11,10,5,8,7,4,1,6,3,2/CRV:5.3,9.3,10.3,11.3,21.1,22.1/rA:53OOOOOOO1O1CCCCCCCCCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s2s10;s3s9;s1s10;s4s12s13;s2s11;s9;s11;s5s11;s6s18;s16;s20s21;s3s7;s22;s23;s6s8;s26;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s4;s5;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2980077 0.1386670 0.1266244 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= 306 308 310 310 310 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 23005 NPrTT= 117048 LenC2= 20132 LenP2D= 62550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 9.12D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 303 303 305 305 306 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1339.06473310465 -1339.02998566839 0.034747436259 -1339.41262523675 -0.382639568361 -1339.48229715363 -0.069671916881 -1339.61427168629 -0.131974532655 -1339.62019408743 -0.005922401141 -1339.62056794614 -0.000373858709 -1339.62069814767 -0.000130201535 -1339.62070654698 -0.000008399310 -1339.62097511153 -0.000268564547 -1339.62097612749 -0.000001015961 -1339.62097582554 0.000000301952 -1339.62097659757 -0.000000772035 -1339.62097665537 -0.000000057798 -1339.62097665834 -0.000000002972 -1339.62097665865 -0.000000000309 -1339.62097665863 0.000000000024 -1339.62097665869 -0.000000000063 -1339.62097666 18 1.335515662356e+03 -8.960153351786e+03 3.372851228708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369366482. IVT= 335504 IEndB= 335504 NGot= 2818572288 MDV= 1466054779 LenX= 1466054779 LenY= 1465950654 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.00882721e+00 5.47524254e-01 3.30850689e-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 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 0.056144373 0.021321909 -0.022680183 -0.005829275 -0.031124617 -0.016815002 0.000952475 0.027418321 -0.019166906 -0.006869996 -0.005048297 0.028709674 0.029293965 -0.000345082 0.026210578 -0.007471828 0.002625183 0.032776141 -0.000333800 -0.030641516 0.025919915 -0.003901216 0.001202194 -0.042363398 -0.005707992 0.005118145 0.015245000 -0.013739560 0.004066932 -0.007869264 -0.009972051 0.000546311 0.002657095 0.004126998 0.000375654 -0.007053946 -0.003602306 -0.027519618 -0.004888149 -0.027657646 -0.011846374 0.012324522 -0.002025307 0.000865818 -0.011281542 -0.007259633 0.010061727 0.019198375 0.001791913 0.001000140 -0.000551528 0.018485485 -0.012770596 -0.001236491 -0.012618796 -0.010618537 -0.017515213 0.019023988 -0.019205298 -0.026334854 0.008891889 0.004921861 -0.001249373 -0.008778158 -0.000686543 0.002761478 0.022022623 0.030289034 -0.009817753 0.000213110 0.001314510 0.001484543 0.007639047 0.000931770 0.002214363 -0.010149863 0.019938249 0.033538237 -0.013402426 0.000438842 0.007953626 -0.002329870 -0.005873530 -0.004077415 -0.014690215 -0.002643660 0.010064466 0.001402459 -0.008730723 -0.007310000 -0.003749160 0.010618689 -0.002858128 0.004672889 0.007865174 -0.008918547 0.008434849 0.005552991 0.007212618 0.005107639 -0.002732303 -0.000409442 -0.007991798 0.000687880 -0.003159461 -0.000399681 0.002449487 0.005255212 0.003482154 -0.003036332 -0.004245885 -0.005608334 0.005680396 -0.001373179 -0.013927238 -0.004879302 -0.005775923 -0.005158488 0.009870756 -0.009838439 -0.003616949 -0.000389899 -0.007542072 0.001864036 -0.005899116 0.001036817 0.002390212 -0.016833787 -0.001665066 0.003374379 0.004674751 0.017076266 0.002539416 -0.004202260 0.002266150 -0.006530372 -0.000868987 -0.005614424 -0.007178292 0.003624735 0.002631802 -0.001767117 0.007701670 -0.002818553 -0.000052914 0.004715654 -0.006934208 0.003419603 -0.001307125 0.002615955 0.005500017 0.005583834 -0.000309901 0.002412752 -0.002220721 0.004730541 -0.000865991 0.007961604 -0.002209129 0.056144373 0.012742075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1339.69319725717 -1339.69322781807 -0.000030560903 -1339.69322698395 0.000000834127 -1339.69322807377 -0.000001089824 -1339.69322815987 -0.000000086099 -1339.69322818118 -0.000000021309 -1339.69322818220 -0.000000001017 -1339.69322818208 0.000000000113 -1339.69322818210 -0.000000000015 -1339.69322818 9 1.333558515328e+03 -8.856813173482e+03 3.321851343615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369366482. IVT= 335504 IEndB= 335504 NGot= 2818572288 MDV= 1466054779 LenX= 1466054779 LenY= 1465950654 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.066230 0.075687 0.082387 0.085372 0.090079 0.095111 0.101782 0.107433 0.107815 0.114214 0.116546 0.120808 0.121986 0.124102 0.130039 0.131926 0.134148 0.136262 0.141730 0.142684 0.146376 0.151561 0.156136 0.160699 0.164689 0.166634 0.169215 0.169603 0.172514 0.174677 0.180062 0.183931 0.185223 0.192064 0.193121 0.199787 0.204332 0.208440 0.210923 0.222683 0.227709 0.229695 0.233334 0.244454 0.250978 0.252165 0.256902 0.261687 0.263586 0.265874 0.270314 0.277462 0.282471 0.288803 0.295190 0.300281 0.305367 0.318981 0.320163 0.329597 0.332289 0.343851 0.346742 0.355560 0.358026 0.364962 0.372454 0.373598 0.376925 0.388818 0.393839 0.394887 0.400967 0.404264 0.413182 0.419704 0.429459 0.440430 0.447034 0.453853 0.458820 0.466896 0.471958 0.472389 0.480882 0.493261 0.498327 0.499540 0.505942 0.516039 0.535544 0.540708 0.546604 0.553011 0.563064 0.567285 0.577274 0.586835 0.600052 0.601980 0.616192 0.625950 0.644006 0.654337 0.665061 0.681101 0.703930 0.708424 0.718459 0.730905 0.737280 0.741965 0.751202 0.786452 0.792014 0.811517 0.825615 0.831732 0.847725 0.850437 0.856177 0.863280 0.866807 0.875097 0.885104 0.888938 0.894884 0.899356 0.925031 0.939231 0.952025 0.956204 0.976616 0.980636 0.994449 0.999203 1.003575 1.012615 1.031501 1.035734 1.039352 1.052526 1.061472 1.064552 1.077293 1.082627 1.085924 1.092001 1.104727 1.108930 1.118143 1.128658 1.131544 1.150377 1.152924 1.167121 1.183912 1.190627 1.209560 1.222748 1.231034 1.244965 1.264979 1.275395 1.288044 1.296094 1.309847 1.337998 1.356799 1.375836 1.392438 1.399523 1.446302 1.461630 1.529098 1.556440 1.657225 1.666654 1.712109 1.738291 1.779423 1.814145 1.837625 1.855326 22.352842 22.368376 22.373575 22.455897 22.541263 22.545076 22.596704 22.597983 22.598401 22.603527 22.616754 22.633644 22.644097 22.659286 22.693255 22.710602 22.720125 22.741383 22.769565 41.510964 41.513099 41.514660 41.521336 41.551940 41.556245 41.560548 41.569973 29.114836 29.115629 29.117192 29.117374 29.116733 29.117109 29.117749 29.117869 15.957634 15.958001 15.957966 15.954094 15.956359 15.956697 15.957530 15.955762 15.957678 15.957384 15.958203 15.957848 15.955298 15.954615 15.954872 15.954728 15.953781 15.955624 15.954924 2.478111 2.477263 2.249832 2.392904 2.763743 2.798406 2.622455 2.523838 1.572421 1.567833 1.558797 1.560294 1.559786 1.501864 1.522475 1.743502 1.637287 1.590522 1.624478 1.581130 1.701882 1.690476 1.580856 1.569560 1.667864 1.502008 1.360830 1.591232 1.392858 1.314461 1.480542 1.547403 1.665701 1.370282 1.336299 1.683490 1.659903 1.349807 1.533668 1.373535 1.605679 1.196718 1.478564 1.259660 1.148509 1.311695 1.355979 1.348033 1.391585 1.485696 1.266968 1.459906 1.626313 1.642764 1.483419 1.458745 1.512387 1.665786 1.926596 1.888804 1.915268 1.821150 1.864381 2.084372 2.184321 2.107293 2.170030 2.135931 2.217003 2.098479 2.209893 1.810034 2.250798 2.303882 2.289525 2.248782 2.005616 2.020093 2.236259 1.971081 1.964881 2.123669 1.580694 1.781895 1.653800 1.436639 1.808395 1.468472 1.536066 1.349961 1.328362 1.524915 1.544732 1.239138 1.281073 1.627303 1.465882 1.509904 1.243082 1.202567 1.363151 1.606363 1.603159 1.495140 1.342800 1.433518 1.092669 1.621055 1.192169 1.547129 1.630731 1.616970 1.511762 1.564070 1.519963 1.978679 1.698352 1.702661 1.709599 1.729764 1.568551 1.657839 1.572390 1.416605 1.911089 1.685850 1.653420 1.616728 1.665657 1.623007 1.423823 1.653934 1.769312 1.773480 1.729365 1.879894 2.026712 1.629250 1.798697 1.770730 1.864688 1.772904 1.797529 2.252776 1.634221 2.079896 1.958410 2.122299 2.252185 1.830400 2.005756 2.008088 2.426476 1.923984 2.319205 1.969622 2.350145 1.982824 1.994692 2.130215 1.949031 1.880392 1.828993 2.136612 2.261071 2.361854 2.382955 2.711965 2.535202 2.336856 2.280313 2.186810 2.217849 2.383564 2.057445 2.226707 1.956092 2.206338 1.891756 1.994295 2.139116 2.086365 2.273398 2.301910 2.655495 2.210935 2.353622 2.338749 2.325186 2.434399 2.318557 2.429095 2.541438 2.399557 2.439574 2.519407 2.386385 2.565194 2.612686 2.740859 2.759038 2.745944 2.769119 2.612589 2.793514 2.710110 2.856037 2.821397 2.942950 2.841810 3.022722 2.803411 2.846789 2.846101 2.928373 2.754994 2.886906 2.789962 2.872429 3.019372 2.945961 2.811446 2.766125 2.925482 2.792015 2.900211 2.746846 2.665871 2.828110 2.803446 2.860972 2.737380 2.643336 2.856915 2.856935 2.846368 2.925443 2.928266 2.827667 2.849072 2.817489 2.871811 2.678574 2.907583 2.988619 2.815901 3.000409 2.767406 3.040273 2.909222 3.031450 2.975464 3.242030 3.219031 3.170089 3.086950 3.280431 3.529768 3.530273 3.611481 5.014356 5.106780 5.130997 5.126005 5.153111 4.967476 5.182211 5.199520 57.411997 57.407765 57.406123 57.415098 57.400226 57.411089 57.392673 57.399470 57.389038 57.392716 57.392626 57.397800 57.390836 57.396723 57.394786 57.399136 57.401532 57.400215 57.401440 105.845967 105.847797 105.844248 105.844897 105.842610 105.844210 105.843503 105.839739 1.333558515328D+03 PT36742.200S Tue Sep 5 03:01:18 2017 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13256 0.85900 0.96534 0.96223 1.02206 1.32329 1.03169 0.27301 0.43832 0.24680 1.13229 0.85938 0.93710 0.91372 1.09259 1.18938 1.16702 0.25649 0.37285 0.29406 1.13227 0.85933 0.94160 0.89823 1.02366 1.21146 1.23193 0.15208 0.38755 0.39451 1.13228 0.85946 0.94376 0.90949 1.35413 0.99462 1.12046 0.49596 0.19837 0.38277 1.13225 0.85951 0.93917 0.90329 1.15810 1.27529 1.04831 0.40340 0.47371 0.26113 1.13229 0.85933 0.94575 0.87820 1.21596 1.03040 1.21896 0.41865 0.15956 0.37228 1.13249 0.85916 0.97608 0.84854 1.27635 1.08762 1.03222 0.41172 0.26226 0.30737 1.13248 0.85919 0.97388 0.84927 1.01278 1.29501 1.09096 0.35814 0.42472 0.21497 1.17433 0.81370 0.71158 0.64436 0.84661 0.88411 0.85504 -0.01527 -0.00116 -0.10017 1.17430 0.81363 0.75573 0.44812 0.82569 0.90802 0.85465 0.04474 -0.01493 -0.14373 1.17437 0.81379 0.71272 0.60411 0.84779 0.85859 0.86167 -0.04034 -0.08346 -0.11124 1.17432 0.81380 0.73912 0.61148 0.79896 0.89784 0.90500 0.06391 0.18275 0.17457 1.17434 0.81380 0.73816 0.61565 0.77827 0.79873 1.00867 -0.07076 0.04172 0.23370 1.17425 0.81415 0.75752 0.63735 0.76674 0.97518 0.90657 0.09821 0.20524 0.14151 1.17434 0.81397 0.73956 0.55377 0.94288 0.84039 0.80565 0.21337 0.05802 0.03524 1.17432 0.81386 0.73536 0.64203 0.89689 0.84800 0.85119 0.07114 0.06516 0.07789 1.17414 0.81423 0.71913 0.74929 0.94670 0.86693 0.93264 0.24932 0.16992 0.24065 1.17419 0.81399 0.71419 0.70265 0.85358 0.93561 0.90678 0.05909 0.29051 0.19751 1.17431 0.81404 0.74076 0.67604 0.82410 0.95167 0.85154 0.09536 0.23382 0.14259 1.17434 0.81387 0.73796 0.64560 0.88614 0.83288 0.87344 0.12888 -0.02678 0.11774 1.17438 0.81390 0.74952 0.55693 0.91448 0.90112 0.79841 0.11307 0.20650 0.24019 1.17438 0.81394 0.75542 0.35293 0.93481 0.86397 0.78561 -0.11430 -0.15154 0.11641 1.17455 0.81397 0.80960 0.20194 0.83717 0.86400 0.77837 0.07852 0.07058 0.12563 1.17415 0.81427 0.72454 0.73396 0.90540 0.91758 0.93017 0.19862 0.21221 0.22469 1.17413 0.81427 0.72752 0.70423 0.90864 0.91054 0.94499 0.18596 0.19212 0.21909 1.17457 0.81391 0.81245 0.20652 0.73033 0.84049 0.89777 0.14300 0.07996 0.04115 1.17414 0.81430 0.72994 0.69830 0.94075 0.91509 0.90858 0.21932 0.18967 0.17756 0.52049 0.20902 0.51200 0.10189 0.52064 0.25487 0.52128 0.25912 0.52061 0.21400 0.51592 0.20279 0.50768 0.21274 0.51771 0.27206 0.51547 0.25367 0.51667 0.22081 0.51903 0.21422 0.52298 0.22110 0.52719 0.27678 0.51685 0.23625 0.51929 0.24245 0.49854 0.15738 0.49636 0.14801 0.51378 0.25053 0.51259 0.26093 0.51116 0.24708 0.50887 0.25066 0.50823 0.24479 0.50909 0.24927 0.50834 0.25338 0.50955 0.24271 0.50810 0.24138 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O O 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 -0.254306 -0.214874 -0.232617 -0.391291 -0.454155 -0.231395 -0.193822 -0.211394 0.186866 0.333786 0.362002 -0.361744 -0.132277 -0.476720 -0.177195 -0.175829 -0.862958 -0.648122 -0.504231 -0.184058 -0.468486 0.468365 0.245679 -0.835599 -0.781514 0.259837 -0.767636 0.270494 0.386108 0.224492 0.219594 0.265391 0.281293 0.279580 0.210226 0.230867 0.262522 0.266754 0.255920 0.196034 0.246894 0.238259 0.344086 0.355630 0.235681 0.226489 0.241753 0.240467 0.246974 0.241642 0.238278 0.247735 0.250526 0.00000 -18.76909 -18.76366 -18.73991 -10.05063 -10.03880 -9.97417 -9.97249 -9.96783 -9.96683 -9.96294 -9.96187 -9.96179 -9.94526 -9.93893 -9.93609 -9.92919 -9.91888 -9.91584 -9.91418 -9.91232 -9.89903 -9.89665 -1.02668 -1.01268 -0.97858 -0.95524 -0.94750 -0.93642 -0.92544 -0.91077 -0.79181 -0.77685 -0.72987 -0.71117 -0.70247 -0.68463 -0.67822 -0.65029 -0.64052 -0.62363 -0.60739 -0.59823 -0.58165 -0.55201 -0.54596 -0.52611 -0.52121 -0.49464 -0.48398 -0.47247 -0.46375 -0.45923 -0.45260 -0.44511 -0.44310 -0.44013 -0.43067 -0.42700 -0.42168 -0.41174 -0.40893 -0.40431 -0.40154 -0.39274 -0.38722 -0.38426 -0.37642 -0.37441 -0.36982 -0.36901 -0.36263 -0.36103 -0.35451 -0.34910 -0.34674 -0.34617 -0.33997 -0.33941 -0.33424 -0.32492 -0.31719 -0.31116 -0.30438 -0.29663 -0.29189 -0.28679 -0.27216 -0.26838 -0.26631 -0.26067 -0.24613 -0.24091 -0.23761 -0.22929 -0.22528 -0.22170 -0.20375 -0.06530 -0.05663 -0.05235 -0.00276 0.01288 0.03473 0.04515 0.05708 0.06032 0.06623 0.07569 0.08239 0.08537 0.09008 0.09511 0.10178 0.10743 0.10782 0.11421 0.11655 0.12081 0.12199 0.12410 0.13004 0.13193 0.13415 0.13626 0.14173 0.14268 0.14638 0.15156 0.15614 0.16070 0.16469 0.16663 0.16921 0.16960 0.17251 0.17468 0.18006 0.18393 0.18522 0.19206 0.19312 0.19979 0.20433 0.20844 0.21092 0.22268 0.22771 0.22970 0.23333 0.24445 0.25098 0.25216 0.25690 0.26169 0.26359 0.26587 0.27031 0.27746 0.28247 0.28880 0.29519 0.30028 0.30537 0.31898 0.32016 0.32960 0.33229 0.34385 0.34674 0.35556 0.35803 0.36496 0.37245 0.37360 0.37693 0.38882 0.39384 0.39489 0.40097 0.40426 0.41318 0.41970 0.42946 0.44043 0.44703 0.45385 0.45882 0.46690 0.47196 0.47239 0.48088 0.49326 0.49833 0.49954 0.50594 0.51604 0.53554 0.54071 0.54660 0.55301 0.56306 0.56729 0.57727 0.58684 0.60005 0.60198 0.61619 0.62595 0.64401 0.65434 0.66506 0.68110 0.70393 0.70842 0.71846 0.73091 0.73728 0.74196 0.75120 0.78645 0.79201 0.81152 0.82561 0.83173 0.84773 0.85044 0.85618 0.86328 0.86681 0.87510 0.88510 0.88894 0.89488 0.89936 0.92503 0.93923 0.95203 0.95620 0.97662 0.98064 0.99445 0.99920 1.00358 1.01262 1.03150 1.03573 1.03935 1.05253 1.06147 1.06455 1.07729 1.08263 1.08592 1.09200 1.10473 1.10893 1.11814 1.12866 1.13154 1.15038 1.15292 1.16712 1.18391 1.19063 1.20956 1.22275 1.23103 1.24497 1.26498 1.27539 1.28804 1.29609 1.30985 1.33800 1.35680 1.37584 1.39244 1.39952 1.44630 1.46163 1.52910 1.55644 1.65722 1.66665 1.71211 1.73829 1.77942 1.81415 1.83763 1.85533 22.35284 22.36838 22.37357 22.45590 22.54126 22.54508 22.59670 22.59798 22.59840 22.60353 22.61675 22.63364 22.64410 22.65929 22.69326 22.71060 22.72012 22.74138 22.76957 41.51096 41.51310 41.51466 41.52134 41.55194 41.55624 41.56055 41.56997 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 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13274 0.85886 0.97716 0.97527 0.94370 1.31982 1.03987 0.28223 0.46291 0.29678 1.13248 0.85921 0.94932 0.93455 1.11534 1.16659 1.09705 0.32247 0.39334 0.28591 1.13240 0.85924 0.95082 0.91033 1.12942 1.11129 1.17722 0.34307 0.29088 0.33703 1.13234 0.85943 0.94501 0.91830 1.14420 1.08721 1.20912 0.37018 0.32990 0.45420 1.13229 0.85953 0.93824 0.90840 1.05743 1.24046 1.15685 0.26642 0.46955 0.43565 1.13246 0.85922 0.95279 0.91133 1.16514 1.05671 1.17908 0.38025 0.25734 0.37929 1.13247 0.85924 0.96531 0.87290 1.15205 1.15933 1.08380 0.32877 0.42800 0.30460 1.13254 0.85916 0.97543 0.86100 1.10733 1.21099 1.05768 0.39807 0.42852 0.21931 1.17437 0.81372 0.71356 0.60493 0.84434 0.88090 0.84414 -0.01539 0.01229 -0.12806 1.17440 0.81370 0.75309 0.47458 0.79472 0.89704 0.85737 0.05657 -0.02278 -0.17158 1.17438 0.81380 0.71393 0.60205 0.84117 0.85455 0.86997 -0.01514 -0.09216 -0.07002 1.17442 0.81385 0.74108 0.62499 0.77561 0.90077 0.88390 0.07489 0.17780 0.20938 1.17447 0.81376 0.73708 0.63790 0.72809 0.82086 0.98645 0.01794 0.04058 0.19955 1.17435 0.81412 0.75672 0.67351 0.72033 0.97531 0.91583 0.09469 0.22146 0.13386 1.17441 0.81397 0.73860 0.57189 0.94874 0.79058 0.81991 0.21559 0.03128 0.06582 1.17443 0.81382 0.73476 0.66640 0.90953 0.84572 0.79705 0.11965 0.06276 0.05832 1.17416 0.81423 0.71661 0.76237 0.93711 0.86062 0.93762 0.25388 0.16052 0.23823 1.17422 0.81401 0.71652 0.68485 0.84997 0.93063 0.90249 0.03341 0.27886 0.17620 1.17439 0.81406 0.73430 0.68986 0.85371 0.92752 0.80743 0.16228 0.20907 0.11474 1.17446 0.81382 0.73742 0.68824 0.89889 0.79429 0.85054 0.13637 0.01572 0.09781 1.17438 0.81396 0.74809 0.56036 0.89997 0.90234 0.80247 0.08774 0.19738 0.23615 1.17443 0.81395 0.75689 0.37855 0.92571 0.85813 0.77869 -0.12410 -0.13524 0.10525 1.17468 0.81395 0.81618 0.22704 0.88753 0.76502 0.77178 0.02623 0.09586 0.09609 1.17418 0.81429 0.72275 0.74314 0.88919 0.92306 0.92334 0.18646 0.22676 0.22123 1.17416 0.81432 0.72676 0.72193 0.86808 0.92876 0.95357 0.15602 0.20109 0.21733 1.17469 0.81402 0.81465 0.22386 0.74241 0.80009 0.88012 0.13068 0.07829 0.04092 1.17417 0.81433 0.72721 0.71736 0.92942 0.90899 0.90828 0.20838 0.18913 0.18204 0.51477 0.20206 0.50683 0.20518 0.51336 0.25571 0.51409 0.25943 0.51110 0.19440 0.51313 0.22681 0.50588 0.22929 0.51252 0.26764 0.51222 0.24172 0.51282 0.23646 0.51192 0.23997 0.51579 0.21667 0.51653 0.28387 0.50834 0.23898 0.51525 0.25629 0.47834 0.14709 0.46358 0.15585 0.51032 0.25760 0.50724 0.26691 0.50550 0.24815 0.50268 0.24219 0.50129 0.24101 0.50497 0.24658 0.50188 0.24997 0.50515 0.24328 0.50408 0.24765 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O O 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 -0.289332 -0.256264 -0.241699 -0.449892 -0.464802 -0.273604 -0.286467 -0.250018 0.255195 0.372884 0.307467 -0.376702 -0.156691 -0.480185 -0.170790 -0.182439 -0.855363 -0.561157 -0.487357 -0.207550 -0.422847 0.467758 0.325637 -0.824407 -0.762008 0.300274 -0.759313 0.283171 0.287993 0.230931 0.226477 0.294503 0.260068 0.264838 0.219848 0.246061 0.250722 0.248110 0.267539 0.199601 0.252674 0.228452 0.374574 0.380566 0.232081 0.225853 0.246354 0.255133 0.257697 0.248447 0.248145 0.251569 0.248264 0.00000 -6.03023294e-01 6.05083608e-01 -3.83731040e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5327 1.5380 -0.9753 2.3803 -150.5628 -154.0759 -172.2379 11.4408 -7.5141 4.2024 8.3961 4.8830 -13.2790 11.4408 -7.5141 4.2024 46.4181 6.1674 -46.4457 -13.3066 44.8004 75.8272 -19.4241 -27.3206 15.8665 -11.5562 -7002.2943 -2562.9251 -2066.4325 321.8425 13.1829 61.5747 -158.5770 170.7187 -145.4125 -1603.9432 -1700.1878 -755.8385 127.7178 -68.0777 2.7255 0 -1339.6932282 5.652E-9 2.948E-5 6.242276,3.6303719,-9.8726479,8.5059404,-5.5865512,3.1243847 C01 [X(C19H26O8)] -0.6030233 0.6050836 -0.383731 @ 0.000004967 0.000020005 -0.000039408 0.000005228 -0.000057540 -0.000067781 0.000014971 0.000032194 0.000028494 -0.000046803 0.000011079 0.000115875 -0.000087084 -0.000006675 0.000036554 0.000000425 -0.000017011 0.000004112 0.000024332 -0.000038346 0.000019039 -0.000026779 -0.000017925 0.000024473 0.000099769 0.000002931 0.000003452 0.000000842 0.000015103 0.000066800 -0.000058521 -0.000083212 -0.000053677 0.000010843 0.000032726 -0.000003371 -0.000075654 -0.000022228 0.000002192 0.000018305 -0.000012921 0.000000244 0.000017676 0.000070868 -0.000086087 -0.000010967 0.000097993 0.000046336 -0.000019658 0.000014831 0.000017198 0.000006437 -0.000017293 -0.000017765 0.000041802 0.000017296 0.000001040 -0.000002422 0.000009522 0.000010762 0.000027587 -0.000007273 -0.000010595 -0.000001945 0.000023977 0.000019860 -0.000052798 0.000018686 -0.000070156 -0.000003549 -0.000002324 -0.000002791 0.000005854 0.000010274 -0.000012189 0.000033079 0.000021089 -0.000018443 -0.000024050 0.000009652 -0.000007693 0.000004527 0.000008433 -0.000016691 0.000003184 -0.000028801 0.000004856 -0.000001018 0.000012652 -0.000006631 0.000003261 0.000016330 0.000001034 -0.000003532 0.000002824 -0.000049147 0.000030977 -0.000006472 -0.000019124 0.000000608 0.000015347 0.000002282 0.000019487 0.000007129 0.000009945 0.000007057 0.000002522 -0.000004261 -0.000010804 0.000015720 -0.000003092 -0.000009760 -0.000006248 0.000003072 -0.000022025 -0.000028221 0.000027937 -0.000011792 0.000000423 0.000016059 0.000005233 -0.000001324 0.000000421 -0.000003271 -0.000005223 -0.000012309 0.000015326 -0.000041744 -0.000040217 0.000045402 0.000000045 0.000015594 0.000003923 -0.000008219 -0.000009056 0.000000047 -0.000016666 -0.000014048 0.000005662 -0.000008620 -0.000016223 0.000002566 -0.000013800 0.000009558 0.000009883 0.000004277 0.000029325 -0.000001233 -0.000002800 0.000012804 0.000007418 -0.000021312 0.000030561 -0.000008123 -0.000015854 0.000012857 0.000005108 -0.000005877 0.000008019 356.19849999999974 AuxInfo=1/0/N:24,27,25,17,21,18,19,14,22,26,23,20,16,15,13,12,9,11,10,5,8,7,4,1,6,3,2/CRV:5.3,9.3,10.3,11.3,21.1,22.1/rA:53OOOOOOO1O1CCCCCCCCCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s2s10;s3s9;s1s10;s4s12s13;s2s11;s9;s11;s5s11;s6s18;s16;s20s21;s3s7;s22;s23;s6s8;s26;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s4;s5;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000163078 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H26O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 356.19849999999974 0 1 AuxInfo=1/0/N:24,27,25,17,21,18,19,14,22,26,23,20,16,15,13,12,9,11,10,5,8,7,4,1,6,3,2/CRV:5.3,9.3,10.3,11.3,21.1,22.1/rA:53OOOOOOO1O1CCCCCCCCCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s2s10;s3s9;s1s10;s4s12s13;s2s11;s9;s11;s5s11;s6s18;s16;s20s21;s3s7;s22;s23;s6s8;s26;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s4;s5;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-602.inp" -scrdir="/scratch/" chk=000163078-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000163078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 16 16 16 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 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000578 0.000109 0.117291 0.023777 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.908114e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2861.7101365215 322 752 322 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C19H26O8 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 0 356.19849999999974 AuxInfo=1/0/N:24,27,25,17,21,18,19,14,22,26,23,20,16,15,13,12,9,11,10,5,8,7,4,1,6,3,2/CRV:5.3,9.3,10.3,11.3,21.1,22.1/rA:53OOOOOOO1O1CCCCCCCCCCCCC3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s2s10;s3s9;s1s10;s4s12s13;s2s11;s9;s11;s5s11;s6s18;s16;s20s21;s3s7;s22;s23;s6s8;s26;s12;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s4;s5;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2980077 0.1386671 0.1266244 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= 23005 NPrTT= 117048 LenC2= 20132 LenP2D= 62550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 9.12D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 306 306 306 307 307 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1339.17896466627 -1339.11090632658 0.068058339690 -1339.45600585769 -0.345099531111 -1339.51883386587 -0.062828008182 -1339.68463457279 -0.165800706926 -1339.69160857316 -0.006974000361 -1339.69261085751 -0.001002284355 -1339.69300452554 -0.000393668025 -1339.69304211193 -0.000037586396 -1339.69318522564 -0.000143113712 -1339.69318519955 0.000000026095 -1339.69318608419 -0.000000884637 -1339.69318647655 -0.000000392360 -1339.69318661308 -0.000000136540 -1339.69318661893 -0.000000005844 -1339.69318661943 -0.000000000503 -1339.69318661942 0.000000000013 -1339.69318661946 -0.000000000045 -1339.69318662 18 1.333558910562e+03 -8.856813744325e+03 3.321851510623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1369367018. IVT= 336040 IEndB= 336040 NGot= 2818572288 MDV= 1466054243 LenX= 1466054243 LenY= 1465950118 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1369046536. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 2.97D+02 5.95D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.21D+02 1.67D+00. 159 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 3.64D-01 4.59D-02. 159 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.81D-04 8.30D-04. 102 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 1.15D-08 9.19D-06. 6 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 9.62D-13 7.27D-08. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 8.93D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 747 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.051 3.317 207.660 -0.548 2.336 196.769 413.599 23.817 347.518 7.531 -6.544 378.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8067.600S Tue Sep 5 03:12:41 2017 -18.82129 -18.81212 -18.78652 -18.78452 -18.78140 -18.76909 -18.76366 -18.73991 -10.05063 -10.03881 -9.97417 -9.97247 -9.96785 -9.96683 -9.96294 -9.96187 -9.96179 -9.94524 -9.93893 -9.93608 -9.92917 -9.91888 -9.91583 -9.91418 -9.91232 -9.89903 -9.89665 -1.02668 -1.01268 -0.97858 -0.95524 -0.94750 -0.93642 -0.92544 -0.91078 -0.79180 -0.77685 -0.72987 -0.71117 -0.70247 -0.68463 -0.67822 -0.65029 -0.64052 -0.62363 -0.60739 -0.59823 -0.58165 -0.55201 -0.54596 -0.52611 -0.52121 -0.49464 -0.48397 -0.47247 -0.46375 -0.45924 -0.45259 -0.44511 -0.44310 -0.44013 -0.43067 -0.42700 -0.42168 -0.41174 -0.40893 -0.40431 -0.40154 -0.39274 -0.38722 -0.38425 -0.37642 -0.37441 -0.36982 -0.36901 -0.36263 -0.36103 -0.35451 -0.34911 -0.34674 -0.34617 -0.33997 -0.33941 -0.33424 -0.32492 -0.31719 -0.31115 -0.30438 -0.29663 -0.29189 -0.28679 -0.27216 -0.26838 -0.26631 -0.26067 -0.24613 -0.24091 -0.23761 -0.22929 -0.22528 -0.22170 -0.20375 -0.06530 -0.05662 -0.05234 -0.00276 0.01288 0.03473 0.04517 0.05708 0.06032 0.06622 0.07570 0.08238 0.08538 0.09009 0.09510 0.10179 0.10744 0.10782 0.11422 0.11654 0.12081 0.12199 0.12411 0.13004 0.13193 0.13415 0.13626 0.14173 0.14269 0.14638 0.15157 0.15616 0.16070 0.16470 0.16664 0.16921 0.16960 0.17254 0.17468 0.18006 0.18393 0.18522 0.19206 0.19313 0.19979 0.20430 0.20842 0.21090 0.22269 0.22771 0.22970 0.23335 0.24446 0.25099 0.25218 0.25692 0.26171 0.26360 0.26587 0.27031 0.27748 0.28248 0.28882 0.29519 0.30029 0.30540 0.31895 0.32018 0.32959 0.33232 0.34386 0.34675 0.35557 0.35803 0.36495 0.37244 0.37359 0.37693 0.38883 0.39383 0.39483 0.40096 0.40427 0.41320 0.41971 0.42946 0.44042 0.44706 0.45389 0.45883 0.46688 0.47198 0.47241 0.48092 0.49326 0.49834 0.49956 0.50593 0.51604 0.53551 0.54070 0.54664 0.55303 0.56309 0.56731 0.57730 0.58686 0.60007 0.60199 0.61620 0.62597 0.64401 0.65438 0.66508 0.68111 0.70398 0.70843 0.71846 0.73093 0.73729 0.74195 0.75122 0.78646 0.79202 0.81153 0.82562 0.83175 0.84773 0.85045 0.85618 0.86330 0.86680 0.87511 0.88512 0.88895 0.89489 0.89936 0.92505 0.93926 0.95201 0.95621 0.97663 0.98063 0.99445 0.99919 1.00358 1.01262 1.03151 1.03574 1.03935 1.05251 1.06148 1.06457 1.07729 1.08263 1.08592 1.09200 1.10473 1.10893 1.11814 1.12865 1.13157 1.15037 1.15291 1.16711 1.18391 1.19063 1.20957 1.22275 1.23104 1.24497 1.26499 1.27541 1.28804 1.29611 1.30985 1.33799 1.35678 1.37582 1.39244 1.39954 1.44632 1.46163 1.52910 1.55646 1.65724 1.66667 1.71211 1.73828 1.77941 1.81414 1.83763 1.85532 22.35284 22.36837 22.37358 22.45590 22.54127 22.54508 22.59671 22.59799 22.59841 22.60353 22.61675 22.63364 22.64410 22.65928 22.69326 22.71061 22.72013 22.74139 22.76958 41.51096 41.51310 41.51466 41.52133 41.55194 41.55624 41.56055 41.56997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O O 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 -0.289364 -0.256220 -0.241733 -0.449848 -0.464813 -0.273505 -0.286495 -0.249957 0.255646 0.373293 0.306945 -0.377134 -0.156562 -0.480224 -0.170895 -0.182387 -0.855456 -0.560654 -0.487344 -0.207745 -0.422831 0.467803 0.325694 -0.824471 -0.762049 0.300065 -0.759201 0.283248 0.287937 0.230911 0.226462 0.294501 0.260180 0.264833 0.219843 0.246006 0.250606 0.248076 0.267593 0.199587 0.252678 0.228376 0.374583 0.380545 0.232090 0.225868 0.246368 0.255154 0.257692 0.248433 0.248106 0.251537 0.248229 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 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 -0.289364 -0.256220 -0.241733 -0.075265 -0.084268 -0.273505 -0.286495 -0.249957 0.255646 0.373293 0.306945 -0.093886 0.131376 -0.022851 0.123606 0.077793 -0.124774 -0.061972 -0.020164 0.044933 -0.194454 0.467803 0.325694 -0.120145 -0.000770 0.300065 -0.011329 0.00000 5.98843208e-01 3.88451878e-01 6.05801130e-01 2.65051434e+02 3.31748406e+00 2.07660361e+02 -5.48178686e-01 2.33598705e+00 1.96768711e+02 -13.3130 -9.5402 -0.0003 0.0004 0.0006 7.8878 11.2897 27.6484 31.5533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1277 27.6419 31.4546 41.6496 59.9728 66.5252 72.7555 86.5499 101.5770 116.3399 120.9235 130.1040 150.8382 166.9663 177.0016 193.1353 199.3000 207.5930 221.6711 229.9353 234.8725 243.3137 255.7922 261.6580 292.5594 293.2429 297.1463 318.1711 329.3386 346.6145 354.7016 392.2428 401.4437 411.2475 425.0458 442.7682 465.0261 507.2567 515.9873 530.5596 533.9522 560.1879 570.9699 573.8559 590.7696 594.6657 626.4614 636.1846 683.9843 726.0858 743.5731 746.0258 762.1865 778.4301 794.1038 807.6912 852.6532 861.5113 863.3529 877.6704 882.6884 887.2081 899.7949 907.9193 926.8405 951.5831 964.8343 973.4258 987.3852 996.2441 1001.9541 1008.4379 1025.3774 1034.7635 1042.8181 1044.2981 1044.9121 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