Gaussian 09 GINC-KIMIK2035 CBGUSER 000266927 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 340.24369999999976 0 1 AuxInfo=1/0/N:14,16,27,26,25,12,23,24,13,9,8,10,18,15,20,11,22,21,5,19,17,6,7,4,2,3,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:57OO1OO1CCCCCCC3CCCC3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s6;s8s10;s9;s6;s11s13;s7;s1s2s7;s11;s15;s19;s3s18s20;s4s19;s20;s22;s23s24;s1;s3;s5;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s18;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2232.inp" -scrdir="/scratch/" chk=000266927.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266927 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R60 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 18 18 19 19 20 20 22 23 23 23 24 24 24 25 25 26 26 26 27 27 27 17 26 17 21 27 22 6 7 9 28 8 11 14 10 16 17 12 29 30 13 31 32 12 33 34 15 18 35 36 15 37 38 39 40 41 19 42 43 44 21 45 20 22 21 23 24 25 46 47 25 48 49 50 51 52 53 54 55 56 57 1.3825 1.4509 1.209 1.3868 1.4461 1.2168 1.5631 1.5576 1.5366 1.1217 1.5516 1.5376 1.5424 1.5427 1.5391 1.5392 1.5301 1.1082 1.1055 1.5267 1.1077 1.1076 1.531 1.1087 1.1069 1.4073 1.4057 1.1112 1.1066 1.4997 1.1156 1.1138 1.0964 1.0952 1.0972 1.42 1.0971 1.0991 1.0962 1.3911 1.0899 1.4021 1.4964 1.4147 1.4998 1.5165 1.5298 1.1132 1.1115 1.525 1.1115 1.11 1.1088 1.1066 1.0939 1.0945 1.095 1.0937 1.0936 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 17 21 6 6 6 7 7 9 5 5 5 8 8 11 5 5 5 10 10 16 6 6 6 12 12 29 5 5 5 13 13 31 7 7 7 12 12 33 6 6 15 8 8 8 10 10 35 9 9 9 15 15 37 6 6 6 39 39 40 11 11 13 7 7 7 42 42 43 1 1 2 11 11 21 15 15 20 19 19 21 3 3 18 4 4 19 20 20 20 25 25 46 22 22 22 25 25 48 23 23 23 24 24 50 1 1 1 52 52 53 3 3 3 55 55 56 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 7 9 28 9 28 28 8 11 14 11 14 14 10 16 17 16 17 17 12 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 15 18 18 10 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 13 19 19 42 43 44 43 44 44 2 7 7 21 45 45 20 22 22 21 23 23 18 20 20 19 24 24 25 46 47 46 47 47 25 48 49 48 49 49 24 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 116.8123 117.5912 113.4067 109.0388 107.8227 111.1482 107.1529 108.0718 110.3557 111.2189 109.1892 107.0398 110.4918 108.5162 111.5464 111.8919 110.115 109.8039 108.802 104.4084 112.6684 108.9874 109.8473 109.7617 109.5906 105.7499 110.1225 110.3207 111.1119 110.2466 109.1322 105.8219 112.1269 109.8732 108.9803 109.4543 110.046 106.1847 123.6357 117.2256 119.1323 111.7864 110.2677 109.8314 109.4088 109.6986 105.6641 113.2581 109.1105 110.8934 110.3628 109.1177 103.6739 111.3511 112.527 111.7996 107.1281 107.9732 105.7396 120.4415 120.1207 119.4376 111.5854 111.2007 111.8139 107.2959 107.1572 107.5448 120.6024 109.6804 129.6771 120.2593 119.2969 120.4412 120.5717 120.8326 118.5905 118.157 123.0944 118.7475 125.2746 113.1188 121.6031 122.9214 118.3693 118.6821 111.6749 109.9945 108.9779 110.2515 110.6864 105.0424 113.1198 107.864 109.0391 110.6278 110.9034 104.9176 110.0433 109.9692 110.3691 110.0689 110.3011 106.0185 109.0562 102.7582 110.0709 112.0481 110.5869 112.0222 110.3626 110.5454 101.696 111.9752 110.8707 110.9456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 26 26 17 17 17 27 27 21 21 21 7 7 7 9 9 9 28 28 28 6 6 6 9 9 9 28 28 28 6 6 6 7 7 7 28 28 28 5 5 5 11 11 11 14 14 14 5 5 8 8 14 14 5 5 5 8 8 8 11 11 11 5 5 5 16 16 16 17 17 17 5 5 5 10 10 10 17 17 17 5 5 10 10 16 16 6 6 6 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 6 6 18 18 6 6 15 15 9 9 37 37 38 38 11 11 13 13 11 11 45 45 15 15 22 22 15 15 20 20 19 19 23 23 19 19 19 21 21 21 4 4 4 19 19 19 20 20 20 46 46 46 47 47 47 22 22 22 48 48 48 49 49 49 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 17 17 26 26 26 21 21 27 27 27 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 18 18 18 18 15 15 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 2 7 52 53 54 18 20 55 56 57 8 11 14 8 11 14 8 11 14 10 16 17 10 16 17 10 16 17 13 31 32 13 31 32 13 31 32 12 29 30 12 29 30 12 29 30 15 18 15 18 15 18 39 40 41 39 40 41 39 40 41 12 33 34 12 33 34 12 33 34 42 43 44 42 43 44 42 43 44 1 2 1 2 1 2 10 35 36 10 35 36 10 35 36 15 37 38 15 37 38 15 37 38 8 35 36 8 35 36 8 35 36 13 19 13 19 21 45 21 45 11 19 11 19 11 19 20 22 20 22 3 20 3 20 21 23 21 23 4 24 4 24 3 18 3 18 25 46 47 25 46 47 25 48 49 25 48 49 24 50 51 24 50 51 24 50 51 23 50 51 23 50 51 23 50 51 -0.8176 -178.7289 -69.7281 171.2322 51.757 -4.4283 176.2445 64.0833 -60.3443 -178.213 -50.8372 -169.4791 70.7962 73.5834 -45.0585 -164.7832 -169.3099 72.0482 -47.6766 51.1368 174.5881 -69.7692 -72.1329 51.3183 166.961 169.9955 -66.5532 49.0895 65.8778 -56.04 -173.0822 -168.3841 69.6981 -47.344 -51.0707 -172.9885 69.9693 53.0667 -69.0203 175.5512 174.23 52.1429 -63.2855 -67.7919 170.121 54.6926 11.6378 -169.2917 -108.9776 70.0929 131.7618 -49.1677 44.3375 164.6336 -76.5383 165.8884 -73.8155 45.0126 -77.042 43.2541 162.0822 -52.7063 -174.6628 69.3769 -177.3347 60.7088 -55.2515 68.9631 -52.9934 -168.9537 -62.2519 57.5103 177.7439 62.1765 -178.0613 -57.8277 178.6765 -61.5614 58.6722 -52.5708 129.7651 -175.1084 7.2276 67.6984 -109.9656 -56.0814 65.8621 -178.089 65.5676 -172.4889 -56.44 -178.71 -56.7665 59.2824 -50.5417 -173.8918 72.5265 71.42 -51.93 -165.5117 -172.7595 63.8904 -49.6913 55.4569 -66.9789 177.5407 177.6523 55.2165 -60.2639 -66.0166 171.5476 56.0672 3.7368 -176.4484 -175.3169 4.4978 178.956 -0.474 -1.9299 178.64 15.8041 -164.0119 138.4624 -41.3536 -108.2389 71.9451 -4.4195 174.7367 175.3971 -5.4467 179.9251 -0.8014 -0.6515 178.6221 1.6758 -178.7126 -177.4991 2.1125 -3.3846 178.5471 175.788 -2.2803 -179.7194 0.9255 0.6517 -178.7034 26.2984 149.049 -96.294 -154.0921 -31.3416 83.3155 155.5409 -81.7709 31.6414 -26.3019 96.3864 -150.2013 -53.1737 68.2393 -175.1393 -175.7775 -54.3644 62.257 68.4364 -170.1506 -53.5292 53.7044 -67.6491 175.7103 -67.4343 171.2122 54.5716 176.5757 55.2222 -61.4184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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= 24753 NPrTT= 124908 LenC2= 21345 LenP2D= 65766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.47D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00214 0.00275 0.00415 0.00465 0.00533 0.00648 0.00708 0.00745 0.00808 0.01074 0.01086 0.01198 0.01394 0.01408 0.01636 0.01737 0.01867 0.01920 0.01997 0.02018 0.02052 0.02138 0.02195 0.02627 0.02941 0.03376 0.03518 0.03869 0.03993 0.04013 0.04095 0.04258 0.04482 0.04591 0.04772 0.04795 0.04841 0.05111 0.05125 0.05307 0.05339 0.05409 0.05433 0.05468 0.05584 0.05600 0.05919 0.06063 0.06098 0.06586 0.06725 0.07236 0.07747 0.07841 0.07897 0.08061 0.08086 0.08334 0.08517 0.08554 0.09343 0.09539 0.09650 0.09791 0.09928 0.10158 0.10557 0.10599 0.10668 0.10763 0.11619 0.12196 0.12342 0.13764 0.14843 0.15556 0.15796 0.15880 0.15992 0.15994 0.16000 0.16000 0.16000 0.16006 0.16013 0.16076 0.16188 0.16387 0.16525 0.18273 0.19162 0.20641 0.20740 0.21988 0.23595 0.24170 0.24886 0.24932 0.24963 0.25000 0.25044 0.25201 0.25489 0.25769 0.25906 0.27189 0.27353 0.27790 0.27990 0.28119 0.28316 0.28593 0.28831 0.28962 0.29156 0.29639 0.29984 0.30337 0.31450 0.31560 0.31910 0.31973 0.32193 0.32227 0.32299 0.32445 0.32455 0.32498 0.32616 0.32732 0.32750 0.32801 0.32861 0.32935 0.32962 0.32983 0.33050 0.33135 0.33808 0.33921 0.34031 0.34050 0.34128 0.34245 0.34264 0.34321 0.34360 0.34367 0.34396 0.34704 0.35546 0.35847 0.38140 0.39229 0.40259 0.42918 0.43353 0.45196 0.46226 0.47511 0.48426 0.57892 0.79667 0.99228 RFO step: Lambda=-2.64317369D-07. 1 2 3 0.00150647 0.00000245 0.00000000 0.00000214 0.00000023 0.00000023 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 R60 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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 2.64660 2.79890 2.37098 2.66695 2.76450 2.40123 2.98289 2.99130 2.91826 2.09578 2.96433 2.94428 2.94964 2.93567 2.95693 2.91473 2.91475 2.09478 2.09282 2.90712 2.09315 2.08534 2.91365 2.08908 2.09501 2.68610 2.68529 2.08871 2.09263 2.87665 2.08448 2.09357 2.08759 2.08568 2.08304 2.73174 2.08476 2.08529 2.09006 2.65505 2.06613 2.69950 2.83923 2.68159 2.87296 2.89855 2.90781 2.08470 2.09957 2.90303 2.09981 2.08733 2.09293 2.08996 2.08545 2.07699 2.08440 2.09343 2.09359 2.07887 2.01798 2.05432 1.98451 1.90779 1.87686 1.97391 1.85419 1.85897 1.92233 1.94272 1.91226 1.87968 1.91940 1.88690 1.94823 1.94239 1.94856 1.90336 1.90659 1.80934 1.98506 1.89840 1.90347 1.90426 1.91638 1.85145 1.92055 1.93774 1.93654 1.92158 1.87872 1.86718 1.97215 1.90647 1.88106 1.92169 1.90628 1.87320 2.16946 2.04003 2.07369 1.93751 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0.00023 -0.00021 0.00056 0.00012 -0.00067 -0.00084 -0.00069 -0.00086 -0.00103 -0.00088 -0.00098 -0.00115 -0.00100 0.00019 0.00033 0.00042 0.00022 0.00036 0.00046 0.00027 0.00042 0.00051 -0.00057 -0.00062 -0.00062 -0.00070 -0.00075 -0.00075 -0.00077 -0.00082 -0.00082 -0.00429 -0.00636 -0.00426 -0.00633 -0.00412 -0.00619 0.00039 0.00060 0.00048 0.00044 0.00066 0.00054 0.00061 0.00083 0.00071 0.00074 0.00090 0.00099 0.00088 0.00104 0.00113 0.00078 0.00094 0.00103 -0.00033 -0.00050 -0.00052 -0.00051 -0.00068 -0.00070 -0.00047 -0.00064 -0.00065 0.00014 0.00009 0.00059 0.00054 -0.00026 -0.00034 -0.00068 -0.00076 -0.00057 -0.00052 -0.00068 -0.00064 -0.00080 -0.00076 0.00016 0.00083 0.00012 0.00079 0.00019 0.00010 0.00027 0.00018 -0.00073 -0.00080 -0.00138 -0.00145 -0.00132 -0.00085 -0.00067 -0.00020 0.00052 0.00061 0.00058 0.00067 0.00167 0.00173 0.00188 0.00161 0.00167 0.00181 0.00187 0.00216 0.00189 0.00143 0.00172 0.00145 -0.00028 -0.00026 -0.00043 -0.00038 -0.00037 -0.00053 -0.00054 -0.00052 -0.00069 -0.00123 -0.00121 -0.00122 -0.00142 -0.00140 -0.00141 -0.00127 -0.00125 -0.00125 2.64673 2.79875 2.37095 2.66694 2.76448 2.40133 2.98288 2.99130 2.91821 2.09579 2.96449 2.94424 2.94951 2.93578 2.95692 2.91449 2.91463 2.09473 2.09287 2.90715 2.09310 2.08536 2.91352 2.08910 2.09496 2.68609 2.68532 2.08875 2.09268 2.87657 2.08457 2.09353 2.08762 2.08557 2.08298 2.73167 2.08479 2.08530 2.08999 2.65501 2.06613 2.69950 2.83891 2.68161 2.87296 2.89864 2.90788 2.08467 2.09957 2.90305 2.09981 2.08732 2.09290 2.08997 2.08541 2.07697 2.08439 2.09339 2.09355 2.07885 2.01807 2.05426 1.98456 1.90796 1.87676 1.97378 1.85415 1.85901 1.92231 1.94272 1.91240 1.87960 1.91900 1.88726 1.94815 1.94247 1.94868 1.90323 1.90656 1.80936 1.98506 1.89829 1.90345 1.90452 1.91610 1.85160 1.92071 1.93781 1.93644 1.92149 1.87871 1.86715 1.97222 1.90633 1.88104 1.92162 1.90645 1.87319 2.16939 2.04009 2.07370 1.93778 1.93950 1.90688 1.91097 1.90926 1.85757 1.96384 1.92275 1.91750 1.91538 1.92007 1.81888 1.92839 1.94901 1.95280 1.88303 1.88948 1.85789 2.08518 2.07903 2.11805 1.92813 1.94442 1.92360 1.90332 1.87258 1.88994 2.12238 1.94561 2.21262 2.12561 2.07721 2.08031 2.11621 2.11288 2.05300 2.06071 2.14618 2.07613 2.16023 2.01465 2.10828 2.14581 2.06287 2.07331 1.94354 1.90089 1.91348 1.94800 1.91007 1.84518 1.98628 1.86202 1.87034 1.91116 1.97183 1.85449 1.90220 1.91350 1.92884 1.91936 1.92757 1.87230 1.92379 1.82938 1.92612 1.93950 1.90225 1.94224 1.94473 1.94527 1.83540 1.91126 1.91194 1.91377 -0.02023 -3.08974 -1.07824 3.11660 1.02381 -0.03629 3.11312 1.09567 -1.04514 -3.11756 -0.85963 -2.94312 1.25348 1.36445 -0.71905 -2.80563 -2.90721 1.29248 -0.79410 0.86739 2.99828 -1.27226 -1.32209 0.80880 2.82144 2.92805 -1.22425 0.78839 1.15946 -0.97241 -3.04637 -2.89359 1.25773 -0.81623 -0.86342 -2.99529 1.21394 0.91982 -1.20640 3.06478 3.04133 0.91511 -1.09690 -1.18933 2.96763 0.95562 0.10771 -3.03748 -2.00104 1.13696 2.20918 -0.93601 0.99276 3.08870 -1.11389 3.10787 -1.07938 1.00122 -1.12756 0.96838 3.04898 -0.91126 -3.05657 1.19687 -3.06457 1.07331 -0.95644 1.25232 -0.89299 -2.92273 -1.27287 0.84551 2.94392 0.88382 3.00220 -1.18257 2.91323 -1.25158 0.84683 -0.88300 2.33525 -3.04627 0.17198 1.20986 -1.85508 -0.97738 1.15406 -3.08462 1.14539 -3.00636 -0.96186 -3.11538 -0.98394 1.06055 -0.94172 -3.08513 1.20392 1.19979 -0.94362 -2.93776 -3.05405 1.08572 -0.90842 0.96460 -1.18335 3.07044 3.10138 0.95343 -1.07596 -1.12903 3.00621 0.97681 0.10979 -3.07753 -3.02814 0.06772 3.13144 -0.02188 -0.01354 3.11632 0.30770 -2.78711 2.45524 -0.63957 -1.83649 1.35188 -0.08440 3.00557 3.01057 -0.18265 3.12241 -0.02740 -0.00743 3.12594 0.04397 -3.07770 -3.04771 0.11380 -0.15096 3.04417 2.94082 -0.14723 -3.13734 0.01181 -0.01485 3.13430 0.45541 2.61100 -1.66096 -2.66610 -0.51051 1.50073 2.79723 -1.37631 0.60426 -0.39533 1.71431 -2.58831 -0.95932 1.14233 -3.08062 -3.08785 -0.98620 1.07404 1.15903 -3.02250 -0.96226 0.94290 -1.15514 3.06496 -1.13902 3.04612 0.98304 3.08103 0.98299 -1.08009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000017 0.009080 0.001506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.588328e-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 R60 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 18 18 19 19 20 20 22 23 23 23 24 24 24 25 25 26 26 26 27 27 27 17 26 17 21 27 22 6 7 9 28 8 11 14 10 16 17 12 29 30 13 31 32 12 33 34 15 18 35 36 15 37 38 39 40 41 19 42 43 44 21 45 20 22 21 23 24 25 46 47 25 48 49 50 51 52 53 54 55 56 57 1.4005 1.4811 1.2547 1.4113 1.4629 1.2707 1.5785 1.5829 1.5443 1.109 1.5687 1.558 1.5609 1.5535 1.5647 1.5424 1.5424 1.1085 1.1075 1.5384 1.1076 1.1035 1.5418 1.1055 1.1086 1.4214 1.421 1.1053 1.1074 1.5223 1.1031 1.1079 1.1047 1.1037 1.1023 1.4456 1.1032 1.1035 1.106 1.405 1.0934 1.4285 1.5025 1.419 1.5203 1.5338 1.5387 1.1032 1.111 1.5362 1.1112 1.1046 1.1075 1.106 1.1036 1.0991 1.103 1.1078 1.1079 1.1001 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 17 21 6 6 6 7 7 9 5 5 5 8 8 11 5 5 5 10 10 16 6 6 6 12 12 29 5 5 5 13 13 31 7 7 7 12 12 33 6 6 15 8 8 8 10 10 35 9 9 9 15 15 37 6 6 6 39 39 40 11 11 13 7 7 7 42 42 43 1 1 2 11 11 21 15 15 20 19 19 21 3 3 18 4 4 19 20 20 20 25 25 46 22 22 22 25 25 48 23 23 23 24 24 50 1 1 1 52 52 53 3 3 3 55 55 56 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 26 27 7 9 28 9 28 28 8 11 14 11 14 14 10 16 17 16 17 17 12 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 15 18 18 10 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 13 19 19 42 43 44 43 44 44 2 7 7 21 45 45 20 22 22 21 23 23 18 20 20 19 24 24 25 46 47 46 47 47 25 48 49 48 49 49 24 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 115.6215 117.7039 113.7043 109.3082 107.5363 113.0968 106.2371 106.5111 110.1415 111.3096 109.5646 107.6977 109.9737 108.1115 111.6253 111.2905 111.6442 109.0545 109.2393 103.6676 113.7357 108.7704 109.0608 109.1059 109.8005 106.0803 110.0393 111.0241 110.9557 110.0987 107.6428 106.9817 112.9956 109.2326 107.7767 110.1047 109.222 107.3267 124.3007 116.8853 118.8137 111.0112 111.1267 109.2695 109.4887 109.3978 106.4291 112.5125 110.1692 109.8609 109.7521 110.0067 104.2179 110.4791 111.6734 111.9061 107.9007 108.2539 106.4306 119.4627 119.1212 121.3628 110.4802 111.3983 110.206 109.0553 107.2892 108.2944 121.6061 111.4732 126.7652 121.7885 119.0163 119.1919 121.2475 121.0596 117.6281 118.0699 122.9712 118.9493 123.7732 115.4286 120.7967 122.9507 118.2055 118.7765 111.3594 108.9078 109.6429 111.6108 109.4425 105.7125 113.7915 106.6888 107.1701 109.4933 112.9816 106.2636 108.9836 109.6387 110.5197 109.9714 110.4344 107.2782 110.2178 104.8214 110.3647 111.1179 108.9888 111.2871 111.4215 111.4548 105.168 109.5055 109.546 109.6504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 26 26 17 17 17 27 27 21 21 21 7 7 7 9 9 9 28 28 28 6 6 6 9 9 9 28 28 28 6 6 6 7 7 7 28 28 28 5 5 5 11 11 11 14 14 14 5 5 8 8 14 14 5 5 5 8 8 8 11 11 11 5 5 5 16 16 16 17 17 17 5 5 5 10 10 10 17 17 17 5 5 10 10 16 16 6 6 6 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 6 6 18 18 6 6 15 15 9 9 37 37 38 38 11 11 13 13 11 11 45 45 15 15 22 22 15 15 20 20 19 19 23 23 19 19 19 21 21 21 4 4 4 19 19 19 20 20 20 46 46 46 47 47 47 22 22 22 48 48 48 49 49 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 17 17 26 26 26 21 21 27 27 27 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 18 18 18 18 15 15 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 2 7 52 53 54 18 20 55 56 57 8 11 14 8 11 14 8 11 14 10 16 17 10 16 17 10 16 17 13 31 32 13 31 32 13 31 32 12 29 30 12 29 30 12 29 30 15 18 15 18 15 18 39 40 41 39 40 41 39 40 41 12 33 34 12 33 34 12 33 34 42 43 44 42 43 44 42 43 44 1 2 1 2 1 2 10 35 36 10 35 36 10 35 36 15 37 38 15 37 38 15 37 38 8 35 36 8 35 36 8 35 36 13 19 13 19 21 45 21 45 11 19 11 19 11 19 20 22 20 22 3 20 3 20 21 23 21 23 4 24 4 24 3 18 3 18 25 46 47 25 46 47 25 48 49 25 48 49 24 50 51 24 50 51 24 50 51 23 50 51 23 50 51 23 50 -1.1992 -176.9569 -62.0067 178.3493 58.4289 -2.059 178.3839 62.7603 -59.8937 -178.6377 -49.2441 -168.626 71.8521 78.1859 -41.196 -160.7178 -166.5668 74.0514 -45.4705 49.69 171.79 -72.9029 -75.7486 46.3514 161.6585 167.7639 -70.1361 45.171 66.4556 -55.6891 -174.5219 -165.773 72.0823 -46.7505 -49.4476 -171.5923 69.5749 52.7137 -69.0948 175.6319 174.2705 52.462 -62.8113 -68.1376 170.0539 54.7806 6.1623 -174.0183 -114.6644 65.155 126.5445 -53.6361 56.9194 177.0177 -63.7819 178.1171 -61.7846 57.4158 -64.5483 55.55 174.7505 -52.2221 -175.147 68.5515 -175.5999 61.4753 -54.8262 71.7367 -51.1881 -167.4896 -72.8977 48.4795 168.7095 50.6791 172.0562 -67.7137 166.9595 -71.6633 48.5667 -50.3462 134.1645 -174.2939 10.2167 69.5559 -105.9334 -56.0216 66.0884 -176.7636 65.6006 -172.2893 -55.1414 -178.5336 -56.4235 60.7244 -53.9988 -176.8166 68.9228 68.6926 -54.1253 -168.3859 -175.0289 62.1532 -52.1074 55.2865 -67.7721 175.9527 177.7255 54.6669 -61.6083 -64.6616 172.2798 56.0046 6.2828 -176.3346 -173.5334 3.8493 179.4333 -1.2342 -0.737 178.5955 17.6624 -159.6598 140.7142 -36.608 -105.1773 77.5005 -4.8451 172.1586 172.486 -10.5102 178.8901 -1.5755 -0.4412 179.0932 2.5609 -176.2937 -174.5422 6.6032 -8.5739 174.4668 168.5349 -8.4244 -179.7864 0.6421 -0.8845 179.5441 25.9971 149.4996 -95.2736 -152.848 -29.3454 85.8813 160.1623 -78.9804 34.513 -22.7329 98.1244 -148.3822 -54.9494 65.4658 -176.4818 -176.8992 -56.484 61.5683 66.4381 -173.1467 -55.0943 54.0949 -66.1154 175.6792 -65.1795 174.6102 56.4048 176.6027 56.3925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.24369999999976 AuxInfo=1/0/N:14,16,27,26,25,12,23,24,13,9,8,10,18,15,20,11,22,21,5,19,17,6,7,4,2,3,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:57OO1OO1CCCCCCC3CCCC3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s6;s8s10;s9;s6;s11s13;s7;s1s2s7;s11;s15;s19;s3s18s20;s4s19;s20;s22;s23s24;s1;s3;s5;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s18;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419911 0.1184684 0.1023485 -9.97271 -9.95517 -9.95090 -9.94492 -9.91947 -9.91142 -9.90886 -9.90440 -9.90321 -9.90264 -9.90071 -9.89530 -9.89336 -9.89250 -9.89113 -9.88553 -9.88510 -9.88149 -9.88091 -9.87804 -9.87582 -9.87445 -1.02505 -0.98060 -0.96525 -0.94136 -0.80076 -0.77792 -0.74647 -0.71975 -0.71774 -0.69001 -0.68433 -0.66712 -0.65380 -0.64241 -0.63080 -0.61262 -0.60523 -0.56995 -0.56344 -0.55551 -0.53548 -0.52868 -0.50668 -0.49479 -0.48248 -0.46390 -0.45704 -0.44998 -0.44037 -0.43125 -0.42691 -0.42226 -0.41434 -0.41222 -0.40502 -0.39938 -0.39147 -0.38972 -0.38378 -0.37721 -0.37399 -0.37316 -0.37192 -0.37057 -0.36174 -0.35371 -0.34825 -0.34384 -0.34020 -0.33451 -0.32830 -0.32467 -0.32081 -0.31671 -0.31465 -0.30572 -0.30284 -0.30109 -0.29385 -0.28830 -0.28517 -0.28419 -0.27870 -0.27480 -0.26653 -0.26262 -0.25443 -0.24870 -0.24523 -0.22025 -0.21741 -0.18385 -0.18049 -0.07486 -0.03249 -0.02093 0.01347 0.04630 0.05282 0.07491 0.08027 0.08543 0.08929 0.09704 0.10159 0.10588 0.10886 0.11131 0.11630 0.12499 0.12836 0.13188 0.13318 0.13600 0.14527 0.14808 0.14995 0.15159 0.15402 0.16065 0.16278 0.16603 0.16800 0.17153 0.17211 0.17506 0.17980 0.18130 0.18333 0.18783 0.18957 0.19548 0.19870 0.20106 0.20405 0.20713 0.21144 0.21584 0.21658 0.22557 0.22565 0.23165 0.23503 0.24196 0.24265 0.24803 0.24931 0.25261 0.25675 0.26643 0.26958 0.27315 0.27736 0.27945 0.28283 0.28761 0.29073 0.29371 0.29885 0.30103 0.31097 0.31250 0.31798 0.32299 0.32962 0.33379 0.34081 0.34588 0.34831 0.35676 0.36085 0.36610 0.37147 0.37689 0.38698 0.38952 0.39289 0.39414 0.40068 0.40719 0.41680 0.42713 0.43291 0.43693 0.43985 0.44655 0.44922 0.45594 0.45808 0.46213 0.46757 0.47932 0.48520 0.49680 0.50577 0.50655 0.51575 0.52424 0.53143 0.53189 0.54100 0.54679 0.55175 0.55686 0.56234 0.57635 0.58035 0.58893 0.60312 0.60928 0.61856 0.62136 0.63537 0.64886 0.65627 0.66212 0.67800 0.68244 0.68603 0.71424 0.72565 0.73522 0.75039 0.77974 0.78215 0.79136 0.81437 0.81991 0.82418 0.83857 0.84524 0.85397 0.86023 0.87735 0.88667 0.89384 0.90679 0.91081 0.92476 0.93672 0.94898 0.95939 0.96396 0.97438 0.97936 0.98973 1.00200 1.00621 1.01957 1.04486 1.04994 1.06027 1.06254 1.07132 1.07968 1.09142 1.09755 1.09897 1.10280 1.10759 1.11627 1.12519 1.13800 1.14217 1.14825 1.15390 1.16509 1.18010 1.18848 1.19598 1.19854 1.21579 1.22491 1.24446 1.25101 1.27191 1.28018 1.29260 1.30537 1.31420 1.32985 1.35482 1.36798 1.40335 1.40826 1.42574 1.43799 1.44765 1.47811 1.50385 1.57504 1.61233 1.75486 1.76833 1.80907 1.83553 22.34423 22.48253 22.52061 22.52464 22.54447 22.56929 22.58737 22.60136 22.62765 22.64604 22.66040 22.66281 22.68050 22.68993 22.69497 22.69871 22.72171 22.74247 22.76099 22.78181 22.79904 22.82112 22.88513 41.55004 41.56895 41.59664 41.59857 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 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0.36086 0.50560 0.19524 0.32509 0.23862 -0.13089 0.79821 -0.25351 0.02406 0.17892 0.01238 -0.15199 -0.07721 0.09483 0.07935 0.06560 -0.04372 0.01055 -0.03623 -0.05117 0.08512 -0.00853 -0.07168 0.00367 0.06564 -0.38943 0.03215 0.05811 0.18533 0.49479 -0.00970 0.33843 0.09704 -0.05192 -0.53814 -0.27815 -0.15346 0.14648 -0.41878 -1.04975 0.34698 -0.25334 0.39562 -0.26080 -0.00871 -0.09548 0.71441 0.33083 0.43120 0.04143 0.02333 0.13027 0.10502 0.05126 0.01815 -0.03784 0.22838 -0.13912 0.66435 -0.68514 1.24297 0.49692 0.36529 -0.17796 -0.43401 -0.06374 0.21547 -0.35829 0.59079 -0.73491 -0.17711 0.45783 0.57023 0.59669 -0.76400 -0.04787 0.08388 -1.31097 1.11546 -0.32280 0.24936 -0.04765 -0.34369 0.01881 0.29525 -0.21313 0.01136 0.52229 0.20698 0.38463 0.05397 0.07701 -0.29192 0.18950 -0.04770 0.02047 -0.22531 0.05658 -0.00071 0.06741 -0.13768 -0.10414 -0.31043 -0.02130 -0.00902 -0.12078 0.00418 -0.00743 -0.02575 -0.02197 0.01822 -0.00252 0.02130 -0.01517 -0.01475 -0.00543 -0.01013 -0.02085 -0.01478 -0.01529 -0.02276 -0.01176 0.06855 0.03285 0.04560 0.06068 0.00112 -0.00682 -0.00449 0.00422 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 0.7770 -2.9523 -0.9975 3.2117 -159.3375 -161.9688 -152.8371 -13.6938 3.6527 1.1736 -1.2897 -3.9210 5.2107 -13.6938 3.6527 1.1736 103.9757 -108.6612 -11.4640 14.5567 43.6969 -26.2982 -30.4926 0.2700 -2.4190 -1.6646 -10085.1344 -2956.2285 -1229.7892 -229.6433 91.1440 -382.5093 -92.3010 83.8176 -123.5879 -2208.9774 -1745.7286 -700.4060 -53.4973 -37.8586 -19.2569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.24369999999976 AuxInfo=1/0/N:14,16,27,26,25,12,23,24,13,9,8,10,18,15,20,11,22,21,5,19,17,6,7,4,2,3,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:57OO1OO1CCCCCCC3CCCC3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s6;s8s10;s9;s6;s11s13;s7;s1s2s7;s11;s15;s19;s3s18s20;s4s19;s20;s22;s23s24;s1;s3;s5;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s18;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3353892 0.1142819 0.0987537 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= 316 316 316 317 317 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 124908 LenC2= 21217 LenP2D= 65135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.70D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 314 316 316 317 317 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1193.21953782534 -1193.28461411873 -0.065076293393 -1193.62460729082 -0.339993172096 -1193.51941248096 0.105194809867 -1193.76260985055 -0.243197369588 -1193.77215479762 -0.009544947075 -1193.77256529548 -0.000410497863 -1193.77291146883 -0.000346173342 -1193.77291697016 -0.000005501333 -1193.77268119717 0.000235772990 -1193.77269547652 -0.000014279351 -1193.77268994062 0.000005535898 -1193.77269670371 -0.000006763089 -1193.77269688586 -0.000000182145 -1193.77269689044 -0.000000004587 -1193.77269689071 -0.000000000263 -1193.77269689085 -0.000000000138 -1193.77269689081 0.000000000034 -1193.77269689 18 1.189086203583e+03 -8.124675621740e+03 3.071163897594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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. 3.05699875e-01 -1.16151415e+00 -3.92454960e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010268702 0.016203977 -0.000791078 -0.043871722 -0.051872933 0.011151398 0.006272580 -0.002961040 -0.001504153 -0.035443196 0.068776228 0.005639388 0.003404741 0.007323943 -0.002936141 0.002495865 0.000930767 -0.002290767 -0.008608069 -0.007563109 -0.000713919 0.000915858 -0.002600202 0.005604415 -0.002344128 0.002783165 0.000829495 -0.005631120 -0.000322702 0.004426150 -0.005131070 0.003280419 0.000176357 -0.004679249 -0.009623588 0.002113477 -0.004183331 0.015663272 0.007825431 -0.004151985 -0.006747015 -0.003340818 -0.006317636 0.004673839 0.000657319 -0.000243480 0.010196371 -0.002209670 0.035235868 0.042719365 -0.000362397 -0.000028428 -0.005394428 -0.000744235 0.006109162 0.004382452 0.001805448 0.000681581 -0.007621995 -0.002451746 0.008939561 0.007638229 0.000593193 0.032006644 -0.052087672 -0.006366070 0.011985805 -0.008184559 0.000953910 0.013085136 0.004154319 0.000527544 0.008673713 -0.001265752 0.000695894 0.000052680 0.004294950 -0.004094430 0.013537033 -0.000366071 -0.002617557 0.000507175 -0.001758337 0.008335933 -0.000274065 -0.000460733 0.000103282 0.001153013 -0.001013578 -0.001143795 0.001035003 0.000186826 -0.000217325 0.004211630 -0.001442361 -0.001977184 0.000925879 0.000817699 -0.001649875 0.001347243 0.000599699 0.000009289 0.000690852 0.002295430 0.003245074 0.000540121 0.000103612 0.000995709 -0.004236851 -0.004792990 -0.005629190 -0.001898751 -0.000752873 0.003654034 0.000912484 0.003463950 -0.003730350 0.002361745 -0.003407445 -0.000386921 -0.002771777 -0.001021186 -0.000633300 -0.000323961 0.000318135 0.004424438 0.000941588 0.001401320 -0.003015207 -0.005900177 -0.002806564 0.001236808 0.000932940 -0.002409974 0.000743319 -0.003802811 0.004296180 -0.002481386 0.001428220 0.001315795 0.000421798 -0.001032116 -0.002521891 -0.000460348 -0.004824897 -0.000926472 -0.000909459 -0.001811894 -0.000227050 -0.000640456 0.000204881 -0.000286202 -0.000602463 -0.000417063 -0.006451458 -0.004519593 -0.002084067 -0.001267887 -0.006598920 -0.005437744 -0.002225003 -0.002017787 -0.006706865 -0.004665156 -0.004762906 -0.005434008 -0.004806177 0.005825906 -0.003267245 -0.007965539 -0.000195560 0.068776228 0.011054777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1193.79212767786 -1193.79213442415 -0.000006746287 -1193.79213709481 -0.000002670661 -1193.79238415223 -0.000247057422 -1193.79239438364 -0.000010231412 -1193.79238608654 0.000008297096 -1193.79239537149 -0.000009284948 -1193.79239576976 -0.000000398267 -1193.79239577124 -0.000000001478 -1193.79239577138 -0.000000000137 -1193.79239577140 -0.000000000025 -1193.79239577147 -0.000000000069 -1193.79239577 12 1.187782070579e+03 -8.048044570717e+03 3.033617501087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804239 -18.794854 -18.756731 -18.738215 -10.022253 -9.977109 -9.961141 -9.955431 -9.949812 -9.926560 -9.918108 -9.917913 -9.913466 -9.911975 -9.911477 -9.905963 -9.899680 -9.896970 -9.896879 -9.895930 -9.888802 -9.888573 -9.887936 -9.884022 -9.883021 -9.881552 -9.880504 -1.005322 -0.969695 -0.933471 -0.925894 -0.794330 -0.771862 -0.742652 -0.716191 -0.714933 -0.686727 -0.681014 -0.663745 -0.651297 -0.642176 -0.630962 -0.610365 -0.604388 -0.568662 -0.563940 -0.556410 -0.536432 -0.529098 -0.507042 -0.494584 -0.480497 -0.461507 -0.454754 -0.447968 -0.437292 -0.426287 -0.423039 -0.416315 -0.411660 -0.410704 -0.404553 -0.398365 -0.388025 -0.387049 -0.381777 -0.377140 -0.373909 -0.371295 -0.370235 -0.368244 -0.360291 -0.350250 -0.346282 -0.343312 -0.338753 -0.334440 -0.327444 -0.323613 -0.319831 -0.314995 -0.313184 -0.305596 -0.303692 -0.299380 -0.295761 -0.291748 -0.286523 -0.284375 -0.282425 -0.277218 -0.266579 -0.261331 -0.255179 -0.250431 -0.247322 -0.220106 -0.217102 -0.187923 -0.183864 -0.083434 -0.043735 -0.026819 0.005135 0.037105 0.040341 0.071069 0.077262 0.082638 0.087627 0.093296 0.096291 0.103172 0.106539 0.109944 0.114540 0.121370 0.125700 0.128247 0.130469 0.134937 0.139137 0.141291 0.145122 0.148473 0.151935 0.155079 0.161034 0.162939 0.165136 0.166314 0.168680 0.169023 0.173421 0.177759 0.179638 0.182904 0.186005 0.187999 0.193287 0.196950 0.198300 0.203103 0.204648 0.208769 0.210762 0.214761 0.222394 0.226425 0.228628 0.232570 0.235376 0.240077 0.244684 0.245988 0.252450 0.259806 0.262223 0.264708 0.269922 0.273526 0.275158 0.281304 0.285221 0.288199 0.293469 0.295293 0.299383 0.308973 0.309291 0.314032 0.318874 0.324053 0.332597 0.338212 0.340901 0.343055 0.353338 0.359450 0.365154 0.369733 0.378077 0.380393 0.384044 0.387898 0.391608 0.398572 0.407598 0.416253 0.425531 0.429921 0.433309 0.437652 0.439885 0.446981 0.447449 0.454331 0.459001 0.468215 0.476745 0.480243 0.486970 0.493370 0.503533 0.513116 0.520433 0.523397 0.528574 0.534406 0.536348 0.546221 0.553120 0.554856 0.569098 0.573850 0.594432 0.596833 0.609276 0.616732 0.624057 0.630555 0.641051 0.651662 0.667519 0.675667 0.681523 0.687903 0.721008 0.729318 0.738499 0.766383 0.771428 0.781879 0.802357 0.811411 0.814392 0.829611 0.836646 0.851297 0.853855 0.858502 0.882489 0.890749 0.895321 0.909267 0.917156 0.922366 0.942532 0.946247 0.958681 0.962627 0.975657 0.987987 0.991072 1.000465 1.015984 1.031205 1.035551 1.050966 1.053555 1.055747 1.065623 1.074835 1.084937 1.092674 1.095779 1.101516 1.115274 1.118770 1.133342 1.143711 1.146592 1.151613 1.159432 1.176471 1.181141 1.188817 1.192675 1.209138 1.221233 1.226986 1.243437 1.257068 1.260176 1.279202 1.293826 1.305578 1.324721 1.350949 1.355993 1.379932 1.401287 1.414140 1.426578 1.445246 1.474994 1.493896 1.555702 1.597069 1.739586 1.750161 1.796767 1.818067 22.337476 22.463674 22.511649 22.515282 22.541184 22.565497 22.580400 22.589559 22.617706 22.639826 22.650403 22.654659 22.673050 22.678276 22.685305 22.691747 22.712097 22.730888 22.749517 22.766355 22.784365 22.801897 22.856153 41.538337 41.558486 41.586090 41.587525 29.115569 29.116394 29.116383 29.116640 15.955551 15.955569 15.954074 15.958241 15.958359 15.958036 15.958836 15.952961 15.952893 15.953590 15.953512 15.951638 15.957463 15.957741 15.956609 15.955413 15.955747 15.956829 15.956930 15.957265 15.955956 15.955682 15.955203 2.480496 2.529597 2.607689 2.821555 1.449282 1.389069 1.411761 1.495263 1.407806 1.490859 1.543483 1.552251 1.598666 1.626192 1.579208 1.377330 1.436082 1.461638 1.506412 1.446200 1.456114 1.488693 1.443876 1.704875 1.608906 1.314687 1.319247 1.355142 1.149310 1.150177 1.243218 1.177429 1.262545 1.326564 1.656253 1.189450 1.286209 1.478566 1.338119 1.215134 1.127205 1.292474 1.186227 1.189332 1.234463 1.141133 1.562142 1.335766 1.396655 1.261933 1.373142 1.313633 1.370065 1.444377 1.392303 1.443586 1.472517 1.322282 1.803672 1.428040 1.447056 1.415766 1.609970 1.466184 1.468270 1.626978 2.046926 1.559941 1.608432 2.316160 1.439311 1.626936 2.343719 1.768889 2.292931 1.584800 1.816266 1.870002 1.916103 1.275301 1.152861 1.129583 1.288864 1.138424 1.391268 1.397559 1.271612 1.133150 1.145788 1.187333 1.175045 1.259420 1.208464 1.311506 1.445550 1.408881 1.393392 1.204059 1.366722 1.288504 1.272711 1.310648 1.176713 1.141380 1.210541 1.216629 1.358348 1.428948 1.477377 1.359857 1.428654 1.568424 1.287524 1.417665 1.449476 1.386681 1.396594 1.541954 1.458780 1.458378 1.577124 1.403334 1.404648 1.572763 1.508602 1.674191 1.433301 1.661743 1.533060 1.432654 1.865060 1.507214 1.542796 1.508104 1.491298 1.657377 1.342048 1.640238 1.754615 1.458188 1.928174 1.912622 1.464341 1.531857 1.807794 1.972110 1.734771 1.884613 1.796226 1.788949 1.711678 1.848386 1.748576 2.155912 2.197233 1.959359 1.867724 1.996160 1.985759 1.973832 1.868871 2.302626 2.585054 1.992548 2.159502 1.538546 2.291740 2.047730 2.264804 2.047409 1.857706 2.186274 2.463144 2.497993 2.426792 2.029538 2.228054 2.078386 1.938370 1.989246 2.576962 2.149370 2.300768 2.065526 2.059827 2.016941 2.033460 2.067869 2.135992 2.069030 2.428941 2.079828 1.918853 2.866665 2.470475 2.064236 2.349662 2.113215 2.210989 2.433494 2.366547 2.008393 2.355269 2.287368 2.303102 2.458450 2.435353 2.439755 2.456392 2.513883 2.652043 2.809582 2.729229 2.461883 2.969424 2.768661 2.667711 2.650628 2.609915 2.664240 2.777266 2.889179 2.844216 2.747140 2.902531 3.008384 2.833397 2.996783 2.929360 2.821085 2.804052 2.647183 2.600585 2.669404 2.700717 2.858330 2.946025 2.791677 2.776755 2.730210 2.833869 2.812519 2.774372 2.755440 2.756922 2.764595 2.853301 2.869704 2.930792 2.778703 2.739474 2.760032 2.807712 2.859612 2.930321 3.027744 2.977335 3.000208 2.930856 3.117086 3.046702 3.251429 2.851876 2.855879 2.866503 2.850720 2.906315 3.022140 3.169188 3.294659 3.300514 3.299624 5.193514 5.108630 5.463986 5.363322 57.413131 57.401547 57.390391 57.391851 57.420000 57.415252 57.413583 57.407209 57.403555 57.407477 57.403767 57.400620 57.399298 57.398626 57.378362 57.396372 57.386406 57.385640 57.395955 57.405279 57.404010 57.401984 57.392683 105.846284 105.842033 105.841377 105.838086 1.187782070579D+03 PT15410S Sat Mar 3 08:40:08 2018 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13232 0.85932 0.94358 0.89493 1.23043 1.22884 0.98673 0.43479 0.42695 0.14161 1.13242 0.85921 0.96968 0.84079 1.05395 1.06151 1.30516 0.29184 0.25811 0.42105 1.13228 0.85939 0.94161 0.89472 1.17500 0.96947 1.30698 0.37006 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80424 -18.79485 -18.75673 -18.73821 -10.02225 -9.97711 -9.96114 -9.95543 -9.94981 -9.92656 -9.91811 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13240 0.85926 0.94823 0.90787 1.21276 1.21778 0.98514 0.42500 0.42653 0.16410 1.13251 0.85914 0.97339 0.86032 1.04602 1.04087 1.29466 0.30046 0.28500 0.43472 1.13232 0.85937 0.94277 0.90393 1.16571 0.95392 1.31198 0.37217 0.14494 0.48057 1.13253 0.85915 0.97336 0.87580 1.28835 1.12076 0.96000 0.38235 0.27264 0.36195 1.17434 0.81394 0.71295 0.67649 0.83140 0.86332 0.91329 0.00376 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0.51638 0.23086 0.51207 0.26171 0.50972 0.24834 0.51074 0.26368 0.51805 0.24003 0.51076 0.22703 0.50887 0.26815 0.50630 0.26310 0.50916 0.24196 0.51282 0.27358 0.51428 0.27546 0.51020 0.25176 0.51323 0.25458 0.50973 0.24740 0.51195 0.26818 0.51168 0.26790 0.51287 0.24216 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 C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.279069 -0.227099 -0.267687 -0.226871 -0.151319 0.180052 0.250107 -0.481006 -0.555208 -0.457910 0.454337 -0.452167 -0.536470 -0.794253 0.101555 -0.786653 0.128380 -0.645261 -0.007424 0.239040 0.091486 0.028174 -0.534448 -0.502160 -0.412945 -0.506358 -0.534130 0.245429 0.220467 0.202823 0.221775 0.226402 0.224253 0.200547 0.238865 0.198014 0.248364 0.239830 0.230799 0.212448 0.252762 0.226217 0.241940 0.225580 0.241913 0.262208 0.222980 0.230598 0.248881 0.213603 0.210259 0.238040 0.232188 0.242865 0.219872 0.220423 0.244965 0.00000 2.55044290e-01 -1.21982158e+00 -1.98501741e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6483 -3.1005 -0.5045 3.2075 -159.3217 -162.6213 -152.8990 -14.5992 5.5762 2.7873 -1.0411 -4.3407 5.3817 -14.5992 5.5762 2.7873 108.7618 -123.3625 -7.4558 9.1039 49.2214 -30.0218 -38.1157 -0.2188 10.4869 3.6414 -10463.0053 -3036.2301 -1199.8404 -241.4872 117.6311 -412.0822 7.3054 86.5553 -57.6294 -2301.2115 -1778.2794 -720.9941 -27.5314 -15.5401 -24.4881 0 -1193.7923958 5.02E-9 3.473E-5 -0.7740032,-3.2271687,4.0011718,-10.8541365,4.1457688,2.0723093 C01 [X(C23H30O4)] 0.2550443 -1.2198216 -0.1985017 @ -0.000048361 -0.000006907 -0.000074002 0.000072837 -0.000006666 -0.000009023 0.000000032 -0.000006411 -0.000020999 -0.000060429 0.000074739 -0.000007218 0.000029757 -0.000023705 0.000042946 0.000021402 0.000082608 -0.000099301 0.000011088 -0.000026118 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-0.000012410 -0.000012529 -0.000009297 0.000006109 -0.000024240 -0.000016297 0.000013236 -0.000009312 0.000015531 0.000028896 0.000005140 0.000024783 0.000007237 0.000018646 0.000024341 0.000000828 -0.000008247 -0.000012341 0.000018808 0.000022574 0.000006633 0.000030076 0.000022023 0.000019659 0.000001957 -0.000016145 0.000014432 -0.000013274 0.000008458 0.000002060 0.000014639 0.000009725 -0.000011999 -0.000000806 0.000006103 -0.000001976 0.000001759 0.000015891 -0.000011720 -0.000013184 0.000026326 -0.000008246 0.000007698 0.000017062 -0.000000313 -0.000016633 0.000000701 -0.000004689 0.000005404 0.000010898 -0.000005021 -0.000000156 -0.000005263 0.000000912 0.000001931 0.000005949 0.000005265 -0.000001455 -0.000002596 0.000011715 0.000006858 -0.000001620 0.000005847 0.000017959 0.000006671 -0.000000888 0.000014422 0.000006042 -0.000017526 0.000009736 0.000014611 -0.000008612 340.24369999999976 AuxInfo=1/0/N:14,16,27,26,25,12,23,24,13,9,8,10,18,15,20,11,22,21,5,19,17,6,7,4,2,3,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:57OO1OO1CCCCCCC3CCCC3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s6;s8s10;s9;s6;s11s13;s7;s1s2s7;s11;s15;s19;s3s18s20;s4s19;s20;s22;s23s24;s1;s3;s5;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s18;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000266927 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C23H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.24369999999976 0 1 AuxInfo=1/0/N:14,16,27,26,25,12,23,24,13,9,8,10,18,15,20,11,22,21,5,19,17,6,7,4,2,3,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:57OO1OO1CCCCCCC3CCCC3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s6;s8s10;s9;s6;s11s13;s7;s1s2s7;s11;s15;s19;s3s18s20;s4s19;s20;s22;s23s24;s1;s3;s5;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s18;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3219.inp" -scrdir="/scratch/" chk=000266927-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266927 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000287 0.000070 0.068262 0.015569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.441804e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2632.8526039385 330 768 330 100 100 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 C23H30O4 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 0 340.24369999999976 AuxInfo=1/0/N:14,16,27,26,25,12,23,24,13,9,8,10,18,15,20,11,22,21,5,19,17,6,7,4,2,3,1/CRV:13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,24.1,25.1/rA:57OO1OO1CCCCCCC3CCCC3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s7;s6;s8s10;s9;s6;s11s13;s7;s1s2s7;s11;s15;s19;s3s18s20;s4s19;s20;s22;s23s24;s1;s3;s5;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s18;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3353892 0.1142819 0.0987537 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 124908 LenC2= 21217 LenP2D= 65135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 1.70D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 314 316 316 317 317 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1193.25114801136 -1193.43197009116 -0.180822079800 -1193.55619347614 -0.124223384979 -1192.54281251996 1.013380956178 -1193.69951970902 -1.156707189058 -1193.77640429161 -0.076884582593 -1193.79183457549 -0.015430283873 -1193.79244573324 -0.000611157755 -1193.79254272223 -0.000096988989 -1193.79258003443 -0.000037312197 -1193.79232588813 0.000254146295 -1193.79233987872 -0.000013990589 -1193.79233341554 0.000006463184 -1193.79234080748 -0.000007391943 -1193.79234106487 -0.000000257385 -1193.79234106802 -0.000000003148 -1193.79234106860 -0.000000000584 -1193.79234106864 -0.000000000043 -1193.79234106863 0.000000000014 -1193.79234107 19 1.187782160152e+03 -8.048044426676e+03 3.033617321518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 939524096 MDV= 939300091 LenX= 939300091 LenY= 939190750 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= 939523192 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= 2.30D-14 1.00D-09 XBig12= 5.11D+02 1.29D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 2.24D+02 2.93D+00. 171 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 4.22D-01 4.23D-02. 171 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 2.02D-04 8.32D-04. 95 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 1.37D-08 7.06D-06. 5 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 1.39D-12 8.33D-08. 2 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 3.29D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 786 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.036 -2.546 270.228 8.011 -0.155 189.615 497.029 -7.089 540.092 22.811 -8.053 327.448 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14417.800S Sat Mar 3 09:40:30 2018 -18.80424 -18.79486 -18.75673 -18.73822 -10.02226 -9.97711 -9.96115 -9.95543 -9.94981 -9.92654 -9.91812 -9.91791 -9.91347 -9.91198 -9.91148 -9.90597 -9.89968 -9.89697 -9.89688 -9.89593 -9.88879 -9.88858 -9.88793 -9.88402 -9.88302 -9.88155 -9.88051 -1.00532 -0.96970 -0.93347 -0.92589 -0.79433 -0.77186 -0.74265 -0.71619 -0.71493 -0.68673 -0.68101 -0.66375 -0.65130 -0.64218 -0.63096 -0.61036 -0.60439 -0.56866 -0.56394 -0.55641 -0.53643 -0.52910 -0.50704 -0.49458 -0.48050 -0.46151 -0.45475 -0.44797 -0.43729 -0.42629 -0.42304 -0.41631 -0.41166 -0.41070 -0.40455 -0.39837 -0.38802 -0.38705 -0.38178 -0.37714 -0.37391 -0.37130 -0.37024 -0.36825 -0.36029 -0.35025 -0.34628 -0.34331 -0.33876 -0.33444 -0.32744 -0.32361 -0.31983 -0.31500 -0.31319 -0.30560 -0.30369 -0.29938 -0.29576 -0.29175 -0.28653 -0.28438 -0.28243 -0.27722 -0.26658 -0.26134 -0.25518 -0.25043 -0.24732 -0.22011 -0.21710 -0.18793 -0.18387 -0.08343 -0.04374 -0.02682 0.00513 0.03710 0.04034 0.07107 0.07726 0.08264 0.08762 0.09329 0.09629 0.10317 0.10653 0.10994 0.11454 0.12137 0.12569 0.12825 0.13047 0.13493 0.13914 0.14129 0.14512 0.14846 0.15193 0.15508 0.16103 0.16293 0.16513 0.16631 0.16868 0.16902 0.17342 0.17776 0.17964 0.18290 0.18600 0.18800 0.19328 0.19695 0.19829 0.20310 0.20464 0.20877 0.21076 0.21475 0.22238 0.22642 0.22862 0.23257 0.23537 0.24007 0.24468 0.24598 0.25245 0.25980 0.26222 0.26470 0.26992 0.27351 0.27516 0.28129 0.28521 0.28819 0.29345 0.29529 0.29940 0.30896 0.30928 0.31404 0.31887 0.32404 0.33258 0.33821 0.34089 0.34303 0.35333 0.35942 0.36515 0.36972 0.37807 0.38038 0.38401 0.38789 0.39160 0.39856 0.40757 0.41624 0.42553 0.42990 0.43330 0.43762 0.43987 0.44695 0.44744 0.45433 0.45897 0.46821 0.47674 0.48024 0.48694 0.49336 0.50352 0.51311 0.52043 0.52339 0.52856 0.53440 0.53633 0.54622 0.55310 0.55485 0.56911 0.57384 0.59442 0.59681 0.60927 0.61672 0.62407 0.63055 0.64105 0.65167 0.66752 0.67567 0.68151 0.68791 0.72100 0.72932 0.73851 0.76638 0.77143 0.78189 0.80236 0.81140 0.81437 0.82962 0.83662 0.85129 0.85385 0.85849 0.88249 0.89075 0.89532 0.90927 0.91717 0.92236 0.94253 0.94625 0.95868 0.96264 0.97567 0.98799 0.99107 1.00048 1.01597 1.03121 1.03555 1.05097 1.05355 1.05575 1.06563 1.07485 1.08494 1.09267 1.09578 1.10151 1.11527 1.11877 1.13334 1.14371 1.14658 1.15160 1.15942 1.17646 1.18112 1.18881 1.19267 1.20913 1.22123 1.22696 1.24343 1.25705 1.26017 1.27920 1.29381 1.30557 1.32471 1.35096 1.35598 1.37993 1.40129 1.41414 1.42658 1.44523 1.47501 1.49388 1.55569 1.59705 1.73959 1.75017 1.79676 1.81805 22.33747 22.46367 22.51165 22.51528 22.54118 22.56550 22.58040 22.58956 22.61771 22.63982 22.65041 22.65466 22.67305 22.67828 22.68530 22.69174 22.71210 22.73089 22.74952 22.76635 22.78436 22.80189 22.85615 41.53833 41.55848 41.58609 41.58752 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 C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.279068 -0.227102 -0.267680 -0.226860 -0.151834 0.179720 0.250986 -0.480879 -0.555110 -0.458119 0.454045 -0.452277 -0.536415 -0.794142 0.101737 -0.786749 0.128195 -0.645097 -0.007251 0.238909 0.091549 0.028117 -0.534455 -0.502193 -0.412994 -0.506334 -0.534138 0.245494 0.220481 0.202823 0.221777 0.226396 0.224259 0.200543 0.238901 0.198038 0.248353 0.239829 0.230803 0.212454 0.252762 0.226192 0.241937 0.225573 0.241904 0.262202 0.222984 0.230612 0.248888 0.213612 0.210276 0.238030 0.232186 0.242861 0.219868 0.220434 0.244966 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 C C C C C C C C C C C C C C C C C C C C C C C -0.279068 -0.227102 -0.267680 -0.226860 0.093661 0.179720 0.250986 -0.057575 -0.106937 -0.033318 0.454045 -0.015337 -0.048233 -0.098122 0.101737 -0.093047 0.128195 -0.403193 -0.007251 0.238909 0.091549 0.028117 -0.049270 -0.022693 0.010894 0.206743 0.151131 0.00000 2.20420716e-01 1.23417790e+00 1.44447809e-01 3.19035806e+02 -2.54642263e+00 2.70227562e+02 8.01084904e+00 -1.55241182e-01 1.89615272e+02 -19.5303 -9.5184 -0.0006 0.0001 0.0004 4.2014 30.1253 35.1926 57.2669 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 30.0472 34.7252 57.2544 66.5103 73.7303 81.6721 98.5020 108.4348 115.2623 134.4867 145.9061 166.8579 174.3693 188.1712 207.0776 209.6752 224.4660 242.1634 247.8885 257.7388 264.6844 288.2553 294.7766 298.0841 308.3591 312.2033 335.4813 347.2863 353.5444 369.6487 394.5565 404.0894 414.7316 439.4561 446.9915 460.8594 463.2494 495.5390 502.9976 514.9600 533.7994 546.1591 619.6994 634.1808 643.3526 649.8874 669.3898 687.4823 706.6285 726.4115 754.5903 778.5657 805.5926 822.1150 834.5390 849.8272 857.6742 861.1722 882.0422 892.4985 910.5399 918.3191 924.1359 944.1374 956.5432 970.3802 978.1765 991.9869 1002.2020 1030.0455 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