Gaussian 09 GINC-KIMIK2101 JGONZALEZ Dimer EM64L-G09RevD.01 31-May-2016 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (5D, 7F) 6-311G(d,p) RwB97XD 6-311G(d,p) FOpt #p opt=(noeigentest) iop(1/8=10) freq=noraman wb97xd/6-311G** nosymm scrf=(smd,solvent=butanone) 525.3157379999996 0 1 AuxInfo=1/0/N:49,53,61,45,41,57,34,23,12,37,26,15,28,17,6,36,25,14,33,22,11,31,20,9,32,21,10,2,5,4,3;69,40,66,74,75,76,67,39;1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(30,31);(5,6);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31-1;4.3,5.1,6.1;/rA:76Al5N4OOO3CHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHHCHHHCHHHCHHHCHHHCHHHHCOHCHHHHC3O1O1/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3s9;s10;s11;s12;s12;s9s14;s15;s2;s17;s17;s17;s4s20;s21;s22;s23;s23;s20s25;s26;s2;s28;s28;s28;s5s31;s32;s33;s34;s34;s31s36;s37;s1;s39;s22;s41;s41;s41;s33;s45;s45;s45;s36;s49;s49;s49;s25;s53;s53;s53;s11;s57;s57;s57;s14;s61;s61;s61;s40;s40;s66;s40;s66s67;s66;s69;s69;s5;s39;s74;s74;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-306.inp" -scrdir="/scratch/" chk=Carbonate2.chk nprocshared=8 mem=22GB #p opt=(noeigentest) iop(1/8=10) freq=noraman wb97xd/6-311G** nosymm s 1/8=10,11=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=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32201,71=1,72=93,74=-58/1,2,3 4//1 5/5=2,38=5,53=93/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=10,11=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=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=93,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=93/2 7/30=1/1,2,3,16 1/8=10,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Dimer 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 27 14 16 16 16 12 1 1 12 12 12 12 1 12 12 1 12 1 1 12 12 12 12 1 12 12 1 12 1 1 12 12 12 12 1 12 12 1 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12 16 1 12 1 1 1 1 12 16 16 26.9815413 14.0030740 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 5 2 0 0 0 0 1 1 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 1 0 0 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 0 1 0 1 1 1 1 0 0 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 1 1 1 1 2 2 2 3 4 5 5 6 6 6 9 9 10 11 11 12 12 14 14 15 17 17 17 20 20 21 22 22 23 23 25 25 26 28 28 28 31 31 32 33 33 34 34 36 36 37 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 53 57 57 57 61 61 61 66 66 66 67 69 69 74 74 3 4 5 39 6 17 28 10 21 32 73 7 8 9 10 15 11 12 57 13 14 15 61 16 18 19 20 21 26 22 23 41 24 25 26 53 27 29 30 31 32 37 33 34 45 35 36 37 49 38 40 74 65 66 68 42 43 44 46 47 48 50 51 52 54 55 56 58 59 60 62 63 64 67 69 70 69 71 72 75 76 1.7856 1.7801 2.0015 1.7703 1.4901 1.4931 1.4823 1.3315 1.3316 1.3892 1.0053 1.0931 1.0964 1.5026 1.3995 1.3945 1.4083 1.3891 1.5023 1.0876 1.3981 1.3897 1.5071 1.0872 1.0927 1.0964 1.5016 1.399 1.3945 1.4088 1.3891 1.5018 1.0877 1.3984 1.3896 1.5073 1.0871 1.0929 1.0964 1.5046 1.3882 1.3942 1.397 1.3914 1.5041 1.0863 1.3941 1.3892 1.5053 1.0858 1.3744 1.43 1.1046 1.5156 1.1007 1.0943 1.0942 1.0924 1.094 1.0927 1.0907 1.0941 1.094 1.0919 1.0948 1.0948 1.0926 1.0944 1.0942 1.0922 1.0948 1.0945 1.0926 1.4497 1.4583 1.0872 1.4471 1.0852 1.0851 1.2584 1.43 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 3 3 3 4 4 5 6 6 17 1 1 1 1 32 2 2 2 7 7 8 6 6 10 3 3 9 10 10 12 11 11 13 12 12 15 9 9 14 2 2 2 18 18 19 17 17 21 4 4 20 21 21 23 22 22 24 23 23 26 20 20 25 2 2 2 29 29 30 28 28 32 5 5 31 32 32 34 33 33 35 34 34 37 31 31 36 1 1 40 39 39 39 65 65 66 22 22 22 42 42 43 33 33 33 46 46 47 36 36 36 50 50 51 25 25 25 54 54 55 11 11 11 58 58 59 14 14 14 62 62 63 40 40 40 67 69 66 66 67 67 71 39 39 75 1 1 1 1 1 1 2 2 2 3 4 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 28 28 28 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57 61 61 61 61 61 61 66 66 66 66 66 69 69 69 69 69 74 74 74 4 5 39 5 39 39 17 28 28 10 21 32 73 73 7 8 9 8 9 9 10 15 15 9 11 11 12 57 57 13 14 14 15 61 61 14 16 16 18 19 20 19 20 20 21 26 26 20 22 22 23 41 41 24 25 25 26 53 53 25 27 27 29 30 31 30 31 31 32 37 37 31 33 33 34 45 45 35 36 36 37 49 49 36 38 38 40 74 74 65 66 68 66 68 68 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 58 59 60 59 60 60 62 63 64 63 64 64 67 69 70 70 70 71 72 71 72 72 75 76 76 123.8049 111.8753 95.9066 123.1939 96.2079 88.0543 108.8703 109.1043 108.0516 136.9194 136.4151 137.5202 105.1476 114.3709 107.4469 108.5819 113.6825 107.2971 109.7604 109.8516 119.581 120.4798 119.9281 121.7332 118.8112 119.4547 118.982 119.1354 121.8826 118.5873 122.3922 119.0194 117.6476 120.6882 121.6641 121.592 118.7547 119.6532 107.3275 108.5331 113.6321 107.2397 109.9268 109.9535 119.4391 120.5372 120.0054 121.7645 118.8141 119.4189 118.9465 119.1632 121.8903 118.6017 122.4327 118.9647 117.6349 120.6542 121.7108 121.5534 118.7796 119.6668 107.585 108.7546 115.8075 106.9657 108.4868 108.8939 122.7499 118.742 118.3144 118.1359 119.8283 122.0216 117.5006 121.8675 120.6173 118.3118 122.4003 119.2863 117.9459 120.5995 121.4501 121.756 118.5151 119.728 139.5825 110.2088 110.2088 112.7122 113.7828 110.5346 107.1805 106.0412 106.0813 111.2434 111.0061 111.0358 106.5389 108.4088 108.4444 111.3991 111.9821 109.9259 107.3419 108.0322 108.0036 111.0141 111.0449 111.3284 107.3006 107.9781 108.009 111.2246 111.4443 111.2661 107.1318 107.7622 107.8144 111.2027 111.177 110.9709 106.5217 108.3474 108.456 111.3758 111.3767 111.2032 107.1723 107.732 107.7829 115.2767 121.0705 115.8773 112.634 118.9384 118.4395 119.7367 113.8977 113.1218 117.5976 120.2269 119.8865 119.8865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 4 5 39 3 5 39 3 3 4 4 39 39 3 3 4 4 5 5 17 17 17 28 28 28 6 6 6 28 28 28 6 6 6 17 17 17 1 1 1 1 1 1 73 73 2 2 7 7 8 8 6 6 15 15 6 6 10 10 3 3 9 9 10 10 57 57 10 10 10 12 12 12 11 11 13 13 12 12 61 61 12 12 12 15 15 15 2 2 18 18 19 19 17 17 26 26 17 17 21 21 4 4 20 20 21 21 41 41 21 21 21 23 23 23 22 22 24 24 23 23 53 53 23 23 23 26 26 26 2 2 29 29 30 30 28 28 37 37 28 28 32 32 5 5 31 31 32 32 45 45 32 32 32 34 34 34 33 33 35 35 34 34 49 49 34 34 34 37 37 37 1 1 1 74 74 74 1 1 40 40 39 39 39 65 65 65 68 68 68 40 40 70 70 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 36 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 66 66 66 66 3 3 3 4 4 4 5 5 5 5 5 5 39 39 39 39 39 39 6 6 6 6 6 6 17 17 17 17 17 17 28 28 28 28 28 28 10 10 21 21 32 32 32 32 9 9 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 57 57 57 57 57 57 14 14 14 14 15 15 15 15 61 61 61 61 61 61 20 20 20 20 20 20 21 21 21 21 26 26 26 26 22 22 22 22 23 23 23 23 41 41 41 41 41 41 25 25 25 25 26 26 26 26 53 53 53 53 53 53 31 31 31 31 31 31 32 32 32 32 37 37 37 37 33 33 33 33 34 34 34 34 45 45 45 45 45 45 36 36 36 36 37 37 37 37 49 49 49 49 49 49 40 40 40 40 40 40 74 74 74 74 66 66 66 66 66 66 66 66 66 69 69 69 69 10 10 10 21 21 21 32 73 32 73 32 73 40 74 40 74 40 74 7 8 9 7 8 9 18 19 20 18 19 20 29 30 31 29 30 31 9 11 20 22 31 33 31 33 10 15 10 15 10 15 3 11 3 11 14 16 14 16 12 57 12 57 13 14 13 14 58 59 60 58 59 60 15 61 15 61 9 16 9 16 62 63 64 62 63 64 21 26 21 26 21 26 4 22 4 22 25 27 25 27 23 41 23 41 24 25 24 25 42 43 44 42 43 44 26 53 26 53 20 27 20 27 54 55 56 54 55 56 32 37 32 37 32 37 5 33 5 33 36 38 36 38 34 45 34 45 35 36 35 36 46 47 48 46 47 48 37 49 37 49 31 38 31 38 50 51 52 50 51 52 65 66 68 65 66 68 75 76 75 76 67 69 70 67 69 70 67 69 70 71 72 71 72 88.9441 -79.2404 -169.5129 -78.0595 88.8158 -179.4449 110.1854 -48.0408 -58.0834 143.6905 -154.2299 47.5439 113.7558 -66.2442 -121.2224 58.7776 1.9613 -178.0387 -176.0246 68.2243 -54.3681 66.2685 -49.4826 -172.075 64.5126 -51.0839 -173.7372 -177.1161 67.2874 -55.366 -177.6626 66.814 -56.1463 64.1157 -51.4077 -174.368 18.0275 -161.605 12.2428 -167.1722 -6.6031 172.0546 150.2505 -31.0918 -45.7124 135.4987 74.6484 -104.1406 -167.6031 13.6079 1.8651 -178.5047 -179.3391 0.2911 178.1063 -2.0272 -0.6785 179.1881 179.818 -0.1084 0.1769 -179.7495 -179.8994 -0.2848 0.0249 179.6395 -59.7097 58.8064 179.6085 120.3661 -121.1178 -0.3156 -0.0817 -179.9743 179.5313 -0.3613 0.5668 -179.2986 -179.5417 0.5929 -62.6827 56.9005 177.1415 117.4291 -122.9877 -2.7467 -46.1305 135.4263 74.1626 -104.2806 -167.9982 13.5586 1.7527 -178.8357 -179.7957 -0.3841 177.9664 -1.9187 -0.4679 179.647 -179.682 0.2509 0.8889 -179.1782 179.77 -0.58 -0.161 179.489 -60.4688 57.984 178.6998 119.462 -122.0851 -1.3694 -0.2468 179.8453 179.402 -0.5059 0.7759 -179.3401 -179.3173 0.5668 -60.3238 59.1519 179.5217 119.7721 -120.7522 -0.3824 -40.8576 144.2898 80.1752 -94.6773 -163.7446 21.4028 6.5992 -172.0273 -178.5273 2.8461 173.9228 -5.734 -1.1603 179.183 178.8783 -2.5021 -2.5178 176.1018 -179.9549 0.5053 1.4072 -178.1325 -46.8085 73.4185 -166.5244 131.7688 -108.0042 12.0529 1.0729 -179.689 -178.4625 0.7756 -0.7391 178.9135 -179.9704 -0.3178 -59.7851 59.4993 179.8872 119.426 -121.2896 -0.9018 48.077 -74.2252 166.5448 -131.923 105.7748 -13.4552 -166.8294 13.1706 13.1706 -166.8294 53.6184 -14.8394 -171.7878 -71.6841 -140.1419 62.9098 175.3525 106.8947 -50.0536 0.4043 -155.9599 156.6658 0.3016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1.00e-01 1.00e-07 1.00e-06 428 456 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T 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. NBasis= 944 RedAO= T EigKep= 1.08D-04 NBF= 944 NBsUse= 944 1.00D-06 EigRej= -1.00D+00 NBFU= 944 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 428 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00111 0.00247 0.00301 0.00444 0.00546 0.00638 0.00693 0.00750 0.00936 0.01011 0.01100 0.01178 0.01381 0.01465 0.01544 0.01552 0.01568 0.01572 0.01586 0.01620 0.01662 0.01667 0.01727 0.02091 0.02141 0.02148 0.02167 0.02175 0.02177 0.02185 0.02192 0.02196 0.02201 0.02206 0.02211 0.02240 0.02302 0.02355 0.02414 0.02468 0.02655 0.02818 0.03024 0.03297 0.03570 0.03751 0.04156 0.04676 0.04933 0.05314 0.05591 0.05720 0.06053 0.06447 0.06566 0.06620 0.07012 0.07029 0.07088 0.07106 0.07128 0.07136 0.07141 0.07177 0.07219 0.07258 0.07304 0.07347 0.07841 0.08912 0.09672 0.10105 0.10258 0.10463 0.10500 0.10915 0.11220 0.13009 0.13398 0.13685 0.14103 0.14700 0.14906 0.15355 0.15758 0.15855 0.15905 0.15959 0.15987 0.15991 0.15998 0.15999 0.15999 0.16000 0.16001 0.16001 0.16002 0.16002 0.16003 0.16006 0.16012 0.16015 0.16019 0.16029 0.16046 0.16057 0.16096 0.16112 0.16194 0.16312 0.16536 0.17033 0.17863 0.17989 0.18839 0.20156 0.21800 0.22132 0.22936 0.23236 0.23362 0.23464 0.23493 0.23527 0.23697 0.23838 0.24133 0.24278 0.24626 0.24964 0.24986 0.25005 0.25113 0.25165 0.25421 0.25960 0.26210 0.26471 0.27279 0.28388 0.28598 0.30546 0.31037 0.31611 0.31630 0.31648 0.31831 0.31995 0.32039 0.32192 0.32295 0.32902 0.33137 0.33518 0.33864 0.34032 0.34075 0.34113 0.34160 0.34198 0.34252 0.34264 0.34269 0.34302 0.34321 0.34349 0.34378 0.34406 0.34448 0.34483 0.34512 0.34512 0.34543 0.34568 0.34596 0.34610 0.34656 0.34741 0.34789 0.35068 0.35087 0.35090 0.35137 0.35142 0.35164 0.35247 0.35307 0.35384 0.35574 0.35962 0.36405 0.36791 0.37107 0.40094 0.41151 0.41763 0.42229 0.42781 0.43123 0.44402 0.45005 0.45062 0.45313 0.45739 0.45786 0.46577 0.46736 0.46812 0.46904 0.47104 0.47206 0.47345 0.47681 0.50022 0.51422 0.59133 0.60475 0.75079 0.80700 1.07280 1.37088 RFO step: Lambda=-1.77243537D-09. 1 2 0.00011770 0.00000001 0.00000001 0.00000000 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 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 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 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 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 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 3.37447 3.37039 3.77474 3.35355 2.81635 2.82058 2.80055 2.51596 2.52062 2.62626 1.90010 2.06573 2.07185 2.83868 2.64393 2.63497 2.66113 2.62509 2.83891 2.05538 2.64215 2.62624 2.84806 2.05441 2.06499 2.07146 2.83750 2.64614 2.63418 2.66264 2.62650 2.83893 2.05550 2.64007 2.62570 2.84828 2.05414 2.06453 2.07170 2.84309 2.62355 2.63473 2.63982 2.62931 2.84231 2.05277 2.63429 2.62512 2.84453 2.05184 2.60136 5.09535 2.08615 2.86235 2.07813 2.06987 2.06295 2.06473 2.06743 2.06498 2.06114 2.06764 2.06731 2.06336 2.06880 2.06879 2.06472 2.06817 2.06759 2.06400 2.06876 2.06834 2.06470 2.73941 2.75614 2.05448 2.73443 2.05085 2.05051 2.18814 2.18652 2.20080 1.95386 1.66073 2.11062 1.67847 1.53870 1.90080 1.90207 1.88879 2.39055 2.37394 2.39609 1.83692 1.99291 1.87580 1.89426 1.98328 1.87211 1.91716 1.91755 2.08508 2.10414 2.09382 2.12318 2.07482 2.08517 2.07588 2.07983 2.12747 2.06971 2.13655 2.07691 2.05348 2.10588 2.12382 2.12140 2.07292 2.08886 1.87393 1.89503 1.98311 1.87095 1.91883 1.91820 2.08884 2.09670 2.09738 2.12300 2.08016 2.07987 2.07683 2.09058 2.11570 2.06764 2.13932 2.07621 2.05082 2.10753 2.12483 2.12203 2.07246 2.08870 1.87927 1.89816 2.01938 1.86723 1.89236 1.90171 2.14249 2.07224 2.06489 2.06353 2.08993 2.12947 2.05108 2.12706 2.10480 2.06500 2.13609 2.08207 2.05861 2.10485 2.11964 2.12510 2.06850 2.08957 2.42530 1.84023 1.90630 1.96782 1.98134 1.92674 1.87626 1.85099 1.85248 1.93818 1.94067 1.93593 1.86774 1.87628 1.90250 1.94452 1.95399 1.91830 1.87370 1.88567 1.88517 1.93749 1.93806 1.94301 1.87286 1.88438 1.88536 1.94115 1.94488 1.94192 1.86987 1.88085 1.88192 1.94102 1.93998 1.93641 1.85899 1.89165 1.89313 1.94347 1.94381 1.94121 1.87065 1.88048 1.88096 2.01340 2.11235 2.02218 1.96582 2.07619 2.06709 2.08973 1.98723 1.97430 2.05289 1.57334 1.66499 3.04000 1.53202 -1.40734 -2.97973 -1.29847 1.62419 -3.06106 1.91123 -0.83089 -1.04001 2.50106 -2.71711 0.82395 2.01101 -1.70880 -2.05194 0.51143 0.05843 2.62180 -3.06790 1.19589 -0.94291 1.15825 -0.86115 -2.99995 1.13833 -0.87911 -3.01920 -3.07944 1.18630 -0.95378 -3.10912 1.15658 -0.98971 1.10946 -0.90802 -3.05431 0.33256 -2.80428 0.16009 -2.96244 -0.10576 3.01226 2.61190 -0.55326 -0.79623 2.36324 1.30560 -1.81812 -2.92214 0.23733 0.02862 -3.11775 -3.13074 0.00607 3.11116 -0.03274 -0.01248 3.12681 3.13902 -0.00017 0.00208 -3.13712 -3.13989 -0.00429 -0.00076 3.13484 -1.03788 1.03025 3.13837 2.10618 -2.10888 -0.00076 -0.00174 -3.14054 3.13384 -0.00496 0.01017 -3.12910 -3.13424 0.00967 -1.07511 1.01186 3.11039 2.06939 -2.12682 -0.02829 -0.79765 2.36887 1.30286 -1.81382 -2.92491 0.24160 0.03561 -3.12503 -3.13091 -0.00837 3.11067 -0.03219 -0.00588 3.13445 3.13787 -0.01677 0.01486 -3.13978 -3.14132 -0.00768 0.01351 -3.13603 -1.35948 0.71823 2.83838 1.76877 -2.43671 -0.31655 -0.00619 3.14005 3.12742 -0.00953 0.01301 -3.12731 -3.13328 0.00959 -1.05829 1.02687 3.12783 2.08815 -2.10988 -0.00892 -0.71844 2.51542 1.39393 -1.65539 -2.86287 0.37100 0.11909 -2.99836 -3.11440 0.05133 3.03270 -0.10257 -0.02077 3.12715 3.12055 -0.04487 -0.04554 3.07223 -3.14013 0.00922 0.02497 -3.10887 -0.80756 1.29094 -2.89715 2.30949 -1.87520 0.21989 0.01941 -3.13601 -3.11436 0.01341 -0.01352 3.12167 -3.14117 -0.00597 -1.05041 1.03156 3.13298 2.07687 -2.12434 -0.02292 0.81909 -1.31996 2.88577 -1.73062 2.41351 0.33606 -2.19511 0.97755 0.55665 -2.55388 0.93844 -0.25671 -2.99430 -1.25040 -2.44555 1.10004 3.05797 1.86282 -0.87477 0.00996 -2.71998 2.73537 0.00543 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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1.02662 3.12759 2.08791 -2.11012 -0.00916 -0.71843 2.51541 1.39394 -1.65541 -2.86284 0.37100 0.11910 -2.99839 -3.11437 0.05133 3.03272 -0.10256 -0.02077 3.12714 3.12052 -0.04490 -0.04554 3.07223 -3.14013 0.00921 0.02497 -3.10887 -0.80766 1.29087 -2.89723 2.30939 -1.87528 0.21981 0.01941 -3.13601 -3.11437 0.01341 -0.01352 3.12168 -3.14117 -0.00596 -1.05055 1.03142 3.13285 2.07673 -2.12448 -0.02306 0.81915 -1.31992 2.88582 -1.73062 2.41349 0.33604 -2.19512 0.97754 0.55670 -2.55383 0.93841 -0.25673 -2.99433 -1.25044 -2.44559 1.10001 3.05793 1.86278 -0.87481 0.00995 -2.71998 2.73537 0.00543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000660 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.835061e-09 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 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 1 1 1 1 2 2 2 3 4 5 5 6 6 6 9 9 10 11 11 12 12 14 14 15 17 17 17 20 20 21 22 22 23 23 25 25 26 28 28 28 31 31 32 33 33 34 34 36 36 37 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 53 57 57 57 61 61 61 66 66 66 67 69 69 74 74 3 4 5 39 6 17 28 10 21 32 73 7 8 9 10 15 11 12 57 13 14 15 61 16 18 19 20 21 26 22 23 41 24 25 26 53 27 29 30 31 32 37 33 34 45 35 36 37 49 38 40 74 65 66 68 42 43 44 46 47 48 50 51 52 54 55 56 58 59 60 62 63 64 67 69 70 69 71 72 75 76 1.7857 1.7835 1.9975 1.7746 1.4903 1.4926 1.482 1.3314 1.3339 1.3898 1.0055 1.0931 1.0964 1.5022 1.3991 1.3944 1.4082 1.3891 1.5023 1.0877 1.3982 1.3897 1.5071 1.0871 1.0927 1.0962 1.5015 1.4003 1.3939 1.409 1.3899 1.5023 1.0877 1.3971 1.3895 1.5072 1.087 1.0925 1.0963 1.5045 1.3883 1.3942 1.3969 1.3914 1.5041 1.0863 1.394 1.3892 1.5053 1.0858 1.3766 2.6963 1.1039 1.5147 1.0997 1.0953 1.0917 1.0926 1.094 1.0927 1.0907 1.0941 1.094 1.0919 1.0948 1.0948 1.0926 1.0944 1.0941 1.0922 1.0947 1.0945 1.0926 1.4496 1.4585 1.0872 1.447 1.0853 1.0851 1.1579 1.1571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 3 3 3 4 4 5 6 6 17 1 1 1 1 32 2 2 2 7 7 8 6 6 10 3 3 9 10 10 12 11 11 13 12 12 15 9 9 14 2 2 2 18 18 19 17 17 21 4 4 20 21 21 23 22 22 24 23 23 26 20 20 25 2 2 2 29 29 30 28 28 32 5 5 31 32 32 34 33 33 35 34 34 37 31 31 36 1 1 40 39 39 39 65 65 66 22 22 22 42 42 43 33 33 33 46 46 47 36 36 36 50 50 51 25 25 25 54 54 55 11 11 11 58 58 59 14 14 14 62 62 63 40 40 40 67 69 66 66 67 67 71 39 39 75 1 1 1 1 1 1 2 2 2 3 4 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 28 28 28 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57 61 61 61 61 61 61 66 66 66 66 66 69 69 69 69 69 74 74 74 4 5 39 5 39 39 17 28 28 10 21 32 73 73 7 8 9 8 9 9 10 15 15 9 11 11 12 57 57 13 14 14 15 61 61 14 16 16 18 19 20 19 20 20 21 26 26 20 22 22 23 41 41 24 25 25 26 53 53 25 27 27 29 30 31 30 31 31 32 37 37 31 33 33 34 45 45 35 36 36 37 49 49 36 38 38 40 74 74 65 66 68 66 68 68 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 58 59 60 59 60 60 62 63 64 63 64 64 67 69 70 70 70 71 72 71 72 72 75 76 76 126.0968 111.948 95.1531 120.9295 96.1694 88.1607 108.9078 108.9808 108.2195 136.9685 136.0169 137.2861 105.248 114.1855 107.4757 108.5333 113.6338 107.2641 109.8452 109.8676 119.4665 120.5585 119.967 121.6493 118.8786 119.4715 118.9393 119.1657 121.8949 118.5855 122.4153 118.9983 117.6559 120.658 121.6859 121.5475 118.7694 119.683 107.3683 108.5773 113.6238 107.1975 109.9406 109.905 119.6818 120.1318 120.1709 121.6392 119.1841 119.1678 118.9933 119.7817 121.2207 118.4668 122.5738 118.9579 117.5033 120.7524 121.7438 121.5834 118.743 119.6735 107.6742 108.7567 115.7021 106.9841 108.4245 108.96 122.7556 118.7308 118.3092 118.2316 119.7444 122.0096 117.518 121.8715 120.5963 118.3155 122.389 119.294 117.9496 120.5992 121.4463 121.759 118.5164 119.7235 138.9595 105.4376 109.2229 112.7477 113.5222 110.3942 107.502 106.0541 106.139 111.0496 111.1921 110.9204 107.0136 107.503 109.0055 111.4127 111.9553 109.9102 107.3553 108.0407 108.0121 111.0101 111.0424 111.3263 107.3069 107.9669 108.023 111.2198 111.4334 111.2641 107.1359 107.765 107.8263 111.2124 111.1529 110.9484 106.5125 108.3834 108.4683 111.3525 111.3723 111.2234 107.1802 107.7436 107.7711 115.3593 121.029 115.8625 112.6332 118.957 118.4356 119.733 113.8599 113.1193 117.6218 90.1458 95.3971 174.1792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 4 5 39 3 5 39 3 3 4 4 39 39 3 3 4 4 5 5 17 17 17 28 28 28 6 6 6 28 28 28 6 6 6 17 17 17 1 1 1 1 1 1 73 73 2 2 7 7 8 8 6 6 15 15 6 6 10 10 3 3 9 9 10 10 57 57 10 10 10 12 12 12 11 11 13 13 12 12 61 61 12 12 12 15 15 15 2 2 18 18 19 19 17 17 26 26 17 17 21 21 4 4 20 20 21 21 41 41 21 21 21 23 23 23 22 22 24 24 23 23 53 53 23 23 23 26 26 26 2 2 29 29 30 30 28 28 37 37 28 28 32 32 5 5 31 31 32 32 45 45 32 32 32 34 34 34 33 33 35 35 34 34 49 49 34 34 34 37 37 37 1 1 1 74 74 74 1 1 40 40 39 39 39 65 65 65 68 68 68 40 40 70 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 33 33 34 34 34 34 36 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 66 66 66 3 3 3 4 4 4 5 5 5 5 5 5 39 39 39 39 39 39 6 6 6 6 6 6 17 17 17 17 17 17 28 28 28 28 28 28 10 10 21 21 32 32 32 32 9 9 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 57 57 57 57 57 57 14 14 14 14 15 15 15 15 61 61 61 61 61 61 20 20 20 20 20 20 21 21 21 21 26 26 26 26 22 22 22 22 23 23 23 23 41 41 41 41 41 41 25 25 25 25 26 26 26 26 53 53 53 53 53 53 31 31 31 31 31 31 32 32 32 32 37 37 37 37 33 33 33 33 34 34 34 34 45 45 45 45 45 45 36 36 36 36 37 37 37 37 49 49 49 49 49 49 40 40 40 40 40 40 74 74 74 74 66 66 66 66 66 66 66 66 66 69 69 69 10 10 10 21 21 21 32 73 32 73 32 73 40 74 40 74 40 74 7 8 9 7 8 9 18 19 20 18 19 20 29 30 31 29 30 31 9 11 20 22 31 33 31 33 10 15 10 15 10 15 3 11 3 11 14 16 14 16 12 57 12 57 13 14 13 14 58 59 60 58 59 60 15 61 15 61 9 16 9 16 62 63 64 62 63 64 21 26 21 26 21 26 4 22 4 22 25 27 25 27 23 41 23 41 24 25 24 25 42 43 44 42 43 44 26 53 26 53 20 27 20 27 54 55 56 54 55 56 32 37 32 37 32 37 5 33 5 33 36 38 36 38 34 45 34 45 35 36 35 36 46 47 48 46 47 48 37 49 37 49 31 38 31 38 50 51 52 50 51 52 65 66 68 65 66 68 75 76 75 76 67 69 70 67 69 70 67 69 70 71 72 71 87.7781 -80.6346 -170.7261 -74.3971 93.0591 -175.386 109.5056 -47.6062 -59.588 143.3001 -155.679 47.2091 115.2226 -97.907 -117.5675 29.3028 3.3479 150.2182 -175.7778 68.5195 -54.0247 66.3626 -49.3401 -171.8843 65.2216 -50.3693 -172.9872 -176.439 67.9702 -54.6477 -178.1395 66.2673 -56.7064 63.5675 -52.0257 -174.9993 19.0543 -160.6733 9.1724 -169.7356 -6.0594 172.59 149.651 -31.6996 -45.6205 135.4034 74.8053 -104.1707 -167.4262 13.5978 1.6398 -178.6341 -179.378 0.348 178.2561 -1.876 -0.7148 179.1531 179.8528 -0.01 0.1191 -179.7437 -179.9022 -0.2457 -0.0433 179.6132 -59.4662 59.0289 179.8151 120.6752 -120.8296 -0.0435 -0.0997 -179.9397 179.5555 -0.2845 0.5828 -179.284 -179.579 0.5543 -61.5992 57.9755 178.2123 118.5673 -121.858 -1.6212 -45.7017 135.726 74.6482 -103.9241 -167.5851 13.8426 2.0406 -179.0513 -179.3877 -0.4796 178.2284 -1.8443 -0.3368 179.5905 179.7868 -0.9607 0.8516 -179.8959 -179.9845 -0.4398 0.7741 -179.6812 -77.8923 41.1514 162.6274 101.3432 -139.6132 -18.1371 -0.3545 179.9116 179.1881 -0.5459 0.7452 -179.1814 -179.5237 0.5497 -60.6353 58.8351 179.2113 119.6422 -120.8874 -0.5112 -41.1637 144.123 79.8662 -94.8471 -164.0301 21.2566 6.8236 -171.7935 -178.442 2.9409 173.7607 -5.8769 -1.1899 179.1725 178.7941 -2.5709 -2.6092 176.0258 -179.9162 0.528 1.4306 -178.1253 -46.2696 73.9656 -165.9946 132.324 -107.4408 12.599 1.1119 -179.6799 -178.4397 0.7685 -0.7746 178.8588 -179.9757 -0.3423 -60.1842 59.104 179.5064 118.996 -121.7159 -1.3135 46.9304 -75.6282 165.3423 -99.1572 138.2841 19.2546 -125.7703 56.0095 31.8936 -146.3267 53.7687 -14.7082 -171.5609 -71.6428 -140.1197 63.0276 175.2088 106.7319 -50.1208 0.5704 -155.8436 156.7254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0787586004 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 525.3157379999996 AuxInfo=1/0/N:49,53,61,45,41,57,34,23,12,37,26,15,28,17,6,36,25,14,33,22,11,31,20,9,32,21,10,2,5,4,3;69,40,66,74,75,76,67,39;1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(30,31);(5,6);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31-1;4.3,5.1,6.1;/rA:76Al5N4OOO3CHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHHCHHHCHHHCHHHCHHHCHHHHCOHCHHHHC3O1O1/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3s9;s10;s11;s12;s12;s9s14;s15;s2;s17;s17;s17;s4s20;s21;s22;s23;s23;s20s25;s26;s2;s28;s28;s28;s5s31;s32;s33;s34;s34;s31s36;s37;s1;s39;s22;s41;s41;s41;s33;s45;s45;s45;s36;s49;s49;s49;s25;s53;s53;s53;s11;s57;s57;s57;s14;s61;s61;s61;s40;s40;s66;s40;s66s67;s66;s69;s69;s5;s39;s74;s74;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0857396 0.0850149 0.0737012 -19.21657 -19.21009 -19.17630 -14.48005 -10.44269 -10.36571 -10.36299 -10.36104 -10.34713 -10.33189 -10.33063 -10.32642 -10.31966 -10.31738 -10.30986 -10.30946 -10.29940 -10.28934 -10.28756 -10.28178 -10.28156 -10.28026 -10.27995 -10.27992 -10.27954 -10.27874 -10.27455 -10.27428 -10.27339 -10.27174 -10.27112 -10.26686 -10.26681 -10.26419 -10.25933 -4.27461 -2.81540 -2.81474 -2.81317 -1.26794 -1.21507 -1.20024 -1.11386 -1.10880 -1.10734 -1.06028 -0.98742 -0.97936 -0.95208 -0.95036 -0.90158 -0.89008 -0.88549 -0.88013 -0.86955 -0.86484 -0.86007 -0.81754 -0.80432 -0.80122 -0.79085 -0.78787 -0.77732 -0.77271 -0.76147 -0.75872 -0.74647 -0.73342 -0.72130 -0.71252 -0.69167 -0.67724 -0.67586 -0.66155 -0.65935 -0.65322 -0.64482 -0.63640 -0.61760 -0.60415 -0.59915 -0.59197 -0.58760 -0.58151 -0.57749 -0.56436 -0.56399 -0.55978 -0.55519 -0.53985 -0.53692 -0.53163 -0.52013 -0.51853 -0.51480 -0.51237 -0.51054 -0.50917 -0.50334 -0.50007 -0.49669 -0.49532 -0.49357 -0.49052 -0.49024 -0.48789 -0.48350 -0.48045 -0.47995 -0.47683 -0.47582 -0.47266 -0.47175 -0.46932 -0.46649 -0.46078 -0.45700 -0.45213 -0.44942 -0.44583 -0.43688 -0.43399 -0.42987 -0.42759 -0.42403 -0.42154 -0.41942 -0.41743 -0.41263 -0.40331 -0.40122 -0.39699 -0.39326 -0.37155 -0.36620 -0.34762 -0.33117 -0.31880 -0.31350 -0.31224 -0.31019 -0.29943 -0.27398 -0.27110 0.04683 0.05742 0.06496 0.07245 0.07968 0.08265 0.10005 0.10356 0.12322 0.12481 0.12731 0.13411 0.13892 0.14117 0.14651 0.15413 0.15495 0.15834 0.16020 0.16230 0.16554 0.17039 0.17272 0.17406 0.17698 0.18367 0.18684 0.18763 0.19359 0.19642 0.19839 0.20071 0.20528 0.20659 0.20917 0.21436 0.21755 0.21823 0.21997 0.22608 0.22881 0.23121 0.23338 0.24286 0.24641 0.24836 0.25072 0.25245 0.25395 0.25572 0.26060 0.26631 0.27036 0.27604 0.28109 0.28861 0.29036 0.29272 0.29672 0.30033 0.30269 0.30691 0.31560 0.31868 0.32179 0.32561 0.32853 0.33181 0.33412 0.33971 0.34908 0.35305 0.35573 0.36398 0.37189 0.37937 0.38038 0.38452 0.38559 0.38930 0.39124 0.39537 0.39858 0.40019 0.40278 0.40572 0.40993 0.41189 0.41348 0.41529 0.41789 0.41872 0.41997 0.42413 0.43022 0.43541 0.43930 0.44297 0.44795 0.45137 0.45409 0.45827 0.46108 0.47101 0.47747 0.48296 0.48552 0.48782 0.49104 0.49311 0.49475 0.49645 0.50445 0.50748 0.51245 0.51397 0.51643 0.51818 0.52322 0.52463 0.53180 0.53759 0.54389 0.54561 0.54826 0.55644 0.55815 0.56088 0.56252 0.56638 0.56800 0.57281 0.57398 0.57983 0.58001 0.58960 0.59131 0.59559 0.59848 0.60095 0.60559 0.60624 0.60777 0.61142 0.61228 0.62033 0.62206 0.62423 0.62773 0.63224 0.64026 0.64435 0.64618 0.64667 0.64938 0.65159 0.65553 0.65737 0.66019 0.66223 0.66355 0.66406 0.66737 0.67073 0.67210 0.67408 0.67647 0.67870 0.68109 0.68352 0.68534 0.68922 0.69397 0.69623 0.69775 0.70139 0.70279 0.70814 0.71015 0.71592 0.71683 0.71957 0.72139 0.72756 0.72819 0.73036 0.74108 0.74221 0.74418 0.74846 0.75033 0.75276 0.76151 0.76570 0.77048 0.77254 0.77354 0.77679 0.78436 0.78688 0.78732 0.79501 0.79822 0.80572 0.80820 0.81738 0.81967 0.82271 0.83000 0.83364 0.84112 0.84569 0.86077 0.86707 0.86908 0.88092 0.88372 0.88645 0.89348 0.89674 0.90519 0.90615 0.91178 0.91866 0.92372 0.92841 0.92979 0.93558 0.94246 0.94706 0.95221 0.95472 0.96321 0.96941 0.97160 0.97609 0.97856 0.98191 0.99980 1.00344 1.00699 1.01116 1.01947 1.01965 1.02443 1.02497 1.03338 1.04640 1.05110 1.05481 1.05986 1.06757 1.07363 1.07510 1.07919 1.08648 1.08840 1.09418 1.09917 1.10384 1.10536 1.10888 1.11417 1.11633 1.12305 1.12992 1.13774 1.14475 1.14674 1.15132 1.15252 1.15945 1.16654 1.17228 1.17883 1.18519 1.18672 1.19665 1.20608 1.21243 1.21812 1.22719 1.22796 1.24206 1.24932 1.25631 1.26646 1.28146 1.29043 1.29735 1.30868 1.31293 1.32992 1.33103 1.34287 1.34587 1.35645 1.36696 1.37578 1.38047 1.38599 1.38994 1.40466 1.40977 1.41376 1.41803 1.42420 1.43288 1.43893 1.44408 1.44521 1.45419 1.45803 1.46329 1.46951 1.47374 1.47764 1.48347 1.48979 1.49471 1.50197 1.50350 1.50938 1.51511 1.51701 1.52317 1.52430 1.52817 1.53833 1.54403 1.55023 1.55214 1.55472 1.55569 1.55763 1.55885 1.56172 1.56479 1.57358 1.57433 1.58329 1.58633 1.58723 1.59172 1.59248 1.59373 1.59582 1.59878 1.60014 1.60296 1.60565 1.60900 1.61058 1.61872 1.62157 1.62281 1.62666 1.62713 1.63461 1.64107 1.64829 1.64905 1.65471 1.66267 1.66417 1.66695 1.67201 1.67419 1.67587 1.67957 1.68327 1.68471 1.68894 1.69413 1.69892 1.70018 1.70441 1.71043 1.71827 1.72375 1.72511 1.72935 1.73195 1.73695 1.74209 1.74611 1.75096 1.75681 1.76034 1.76613 1.77069 1.77954 1.78357 1.78720 1.79235 1.79815 1.80398 1.80868 1.80946 1.81607 1.82243 1.82639 1.83821 1.83943 1.84525 1.85396 1.85736 1.86455 1.86561 1.87393 1.87473 1.87826 1.88066 1.88444 1.89069 1.89176 1.89442 1.89728 1.90412 1.91125 1.91647 1.92207 1.92559 1.93420 1.93789 1.94233 1.94700 1.95521 1.96805 1.97607 1.98398 1.98532 1.98961 1.99391 2.00029 2.00467 2.00966 2.01076 2.01486 2.01766 2.02599 2.02941 2.03390 2.04539 2.05067 2.05282 2.05449 2.06595 2.07074 2.07811 2.08798 2.09132 2.10085 2.10588 2.10894 2.11355 2.12155 2.12373 2.12856 2.13192 2.13724 2.14883 2.15466 2.16115 2.16265 2.16845 2.17686 2.18135 2.19219 2.19589 2.20783 2.21400 2.22082 2.22748 2.23537 2.24594 2.25482 2.25876 2.27328 2.27608 2.28107 2.28634 2.28935 2.29422 2.31009 2.31197 2.31787 2.32603 2.32980 2.33754 2.33803 2.34705 2.35562 2.35997 2.36775 2.37013 2.37613 2.38478 2.39114 2.39352 2.40043 2.41726 2.42611 2.42891 2.43447 2.43709 2.45551 2.46268 2.46562 2.46859 2.47188 2.47767 2.48149 2.48607 2.49114 2.49470 2.50956 2.51657 2.52906 2.53775 2.54570 2.55007 2.55240 2.55302 2.55691 2.56130 2.56955 2.57438 2.59224 2.59458 2.59819 2.60310 2.60424 2.60880 2.61336 2.61788 2.62617 2.63584 2.64116 2.64359 2.64614 2.65404 2.65960 2.66292 2.66482 2.66673 2.67145 2.68067 2.68266 2.68604 2.68861 2.69558 2.70227 2.71452 2.71784 2.72902 2.73139 2.73398 2.73811 2.74234 2.74284 2.74734 2.75269 2.76129 2.76672 2.76842 2.77357 2.78317 2.78485 2.79347 2.79917 2.81244 2.81586 2.81626 2.81882 2.82424 2.83357 2.84721 2.85727 2.86053 2.86799 2.88151 2.89275 2.90447 2.90490 2.90738 2.90973 2.91522 2.92190 2.92379 2.92734 2.93115 2.93761 2.94155 2.95825 2.96671 2.98103 2.98386 2.99272 3.00020 3.00299 3.00462 3.00696 3.00973 3.01645 3.02788 3.03245 3.03433 3.04517 3.04990 3.05187 3.05331 3.05594 3.05883 3.06528 3.07284 3.07587 3.08291 3.09077 3.09250 3.10884 3.11663 3.11863 3.12225 3.14142 3.15645 3.16773 3.17182 3.18521 3.18731 3.20835 3.21430 3.22010 3.22344 3.22932 3.23427 3.24557 3.25549 3.26027 3.27075 3.27577 3.28063 3.29958 3.31036 3.32380 3.33323 3.33764 3.33907 3.34350 3.34752 3.36054 3.36737 3.38518 3.39993 3.40849 3.41701 3.42323 3.42824 3.46529 3.49953 3.50887 3.50998 3.52389 3.55744 3.56470 3.58324 3.59565 3.62406 3.63844 3.64427 3.67108 3.67543 3.70561 3.71468 3.73154 3.73536 3.74726 3.75670 3.75859 3.76507 3.77004 3.79185 3.82264 3.86176 3.87718 3.88220 3.89296 3.89566 3.89651 3.89681 3.89742 3.90493 3.91586 3.92498 3.92759 3.93224 3.93445 3.93889 3.94979 3.96310 3.97663 3.97926 3.98184 3.99730 4.05059 4.09769 4.13127 4.19851 4.21257 4.21747 4.22266 4.29411 4.30329 4.35309 4.36538 4.42391 4.42756 4.44715 4.45020 4.46081 4.46282 4.46708 4.49122 4.53338 4.58574 4.90909 4.92826 4.94503 4.95409 4.97510 4.98517 5.00904 5.05069 5.07201 5.10129 5.12108 5.16383 5.19108 5.21179 5.23933 5.27606 5.39218 5.43009 5.50987 5.55952 5.62079 5.67908 5.81070 5.81846 5.84695 5.89011 5.94887 8.40032 8.48919 8.57992 23.61778 23.66645 23.67643 23.72718 23.90794 23.96809 24.00277 24.01093 24.01263 24.01974 24.03127 24.03410 24.03707 24.04258 24.05581 24.06137 24.07529 24.08505 24.08645 24.08889 24.09846 24.10361 24.19732 24.19998 24.20128 24.22993 24.24804 24.24991 24.31017 24.31954 24.32117 35.65915 49.98386 50.00387 50.05551 50.07036 50.13134 50.16958 50.17474 121.01423 -0.1169 10.8386 12.9512 16.8886 -226.3357 -32.2205 -172.8054 18.0941 48.1488 125.1155 -82.5485 111.5667 -29.0182 18.0941 48.1488 125.1155 -1870.1949 -4220.2739 -697.2891 -375.7419 -2341.3660 -169.2458 -418.3361 -1798.2532 920.3475 399.0856 -19348.5852 -113583.2791 -10281.4139 -19680.5381 -2029.7597 -16810.9728 2601.6913 -1726.2292 -7459.8023 -29062.4260 -4421.6053 -21419.3554 -2478.4248 2289.5481 -4713.8752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 525.3157379999996 AuxInfo=1/0/N:49,53,61,45,41,57,34,23,12,37,26,15,28,17,6,36,25,14,33,22,11,31,20,9,32,21,10,2,5,4,3;40,69,66,39,67;74,75,76;1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(30,31);;(2,3);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31-1;4-1;1.2,2.1,3.1;/rA:76Al5N4OOO3CHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HOCCHHHCHHHCHHHCHHHCHHHCHHHHCOHCHHHHC2O1O1/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3s9;s10;s11;s12;s12;s9s14;s15;s2;s17;s17;s17;s4s20;s21;s22;s23;s23;s20s25;s26;s2;s28;s28;s28;s5s31;s32;s33;s34;s34;s31s36;s37;s1;s39;s22;s41;s41;s41;s33;s45;s45;s45;s36;s49;s49;s49;s25;s53;s53;s53;s11;s57;s57;s57;s14;s61;s61;s61;s40;s40;s66;s40;s66s67;s66;s69;s69;s5;;s74;s74;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0843687 0.0815384 0.0730204 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= 896 903 912 912 912 MxSgAt= 76 MxSgA2= 76. 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0788964166 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0791870098 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0796523060 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783489930 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0788230781 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0791981465 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0793185478 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0793476744 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0793290207 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0791439525 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0792124667 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0793268197 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0792290697 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0794081292 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0792596338 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0793084731 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0793737435 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0793375843 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0793235823 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0792818554 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0792383591 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0792086548 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0791391104 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0791273912 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0787289469 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0784313930 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0771318046 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0776539040 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0774332748 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0775098919 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0773910111 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0774925867 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0774208748 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0774105484 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0773523173 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0774673923 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0775494776 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0778344277 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0779387899 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0782053893 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0782934627 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783519858 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0784723842 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783724394 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783653242 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783235101 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783208157 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783215111 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783219524 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783236535 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783229558 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783207609 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783214661 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783243444 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783283125 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783326655 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783342318 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783338705 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 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. NBasis= 944 RedAO= T EigKep= 1.08D-04 NBF= 944 NBsUse= 944 1.00D-06 EigRej= -1.00D+00 NBFU= 944 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= 897 900 904 910 919 MxSgAt= 76 MxSgA2= 76. 1 Closed 1 1 1 -2026.11027251466 -2026.43576990600 -0.325497391342 -2026.62304161559 -0.187271709591 -2026.77821028917 -0.155168673576 -2026.78988199896 -0.011671709787 -2026.79058568996 -0.000703691004 -2026.79062427129 -0.000038581331 -2026.79063414737 -0.000009876082 -2026.79063539823 -0.000001250854 -2026.79063556913 -0.000000170906 -2026.79063559225 -0.000000023113 -2026.79063559862 -0.000000006376 -2026.79063559949 -0.000000000873 -2026.79063559951 -0.000000000015 -2026.79063560 14 2.019113877971e+03 -1.534845194094e+04 5.999906000966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2937246 IEndB= 2937246 NGot= 2952790016 MDV= 2950838651 LenX= 2950838651 LenY= 2949869411 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. -4.59981445e-02 4.26423707e+00 5.09540776e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 13 7 8 8 8 6 1 1 6 6 6 6 1 6 6 1 6 1 1 6 6 6 6 1 6 6 1 6 1 1 6 6 6 6 1 6 6 1 8 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 6 8 1 6 1 1 1 1 6 8 8 -0.021623641 0.059160778 -0.046974117 0.000265782 -0.001450891 0.001307458 0.001044340 0.005571494 0.016526479 0.002883568 0.002297818 0.016091875 0.006555320 -0.018102815 -0.009197252 0.000593593 0.000342209 -0.000251762 0.000125092 0.000224812 0.000123850 -0.000048928 -0.000198178 0.000129466 0.000039632 -0.000445719 -0.000194536 0.000292938 0.001758903 0.001031572 0.000008734 -0.001310435 0.000377416 -0.000377810 0.000182801 0.000260834 -0.000047674 -0.000055004 0.000059511 -0.000123030 0.000115050 0.000114090 -0.000130326 0.000261263 -0.000292956 -0.000019838 -0.000007450 -0.000012502 0.000212523 -0.000466424 -0.000822174 -0.000222139 -0.000124243 0.000244595 0.000079031 -0.000088864 0.000305725 0.000918157 -0.000612141 0.000536655 -0.001630503 0.000205320 -0.000243771 0.000730351 -0.000344526 0.000292458 0.000144319 0.000095299 -0.000066550 0.000112633 -0.000022694 0.000023745 0.000063437 -0.000042333 0.000099038 -0.000075283 -0.000147645 -0.000019645 0.000071572 -0.000098162 0.000041690 -0.000504390 0.000429645 -0.000207349 -0.000174298 0.000116774 0.000043939 0.000113391 -0.000198997 0.000076707 0.000627078 -0.000896663 -0.000672610 -0.005649360 0.006722118 0.003485691 0.000700973 -0.001449715 -0.000804881 -0.000003142 0.000113887 -0.000229235 0.000066637 -0.000145864 -0.000180577 0.000082244 -0.000119093 0.000082838 0.000153033 -0.000073425 0.000040922 0.000115617 -0.000183218 -0.000036480 0.004887897 -0.031845446 -0.018790849 0.017358444 -0.015275936 0.080435199 0.000252468 -0.000252311 -0.000139026 0.000054093 0.000183870 -0.000094307 -0.000054770 -0.000000461 0.000173550 0.000068956 0.000051248 0.000079243 0.000160123 -0.000084247 -0.000215905 -0.000304884 -0.000132177 0.000389858 0.000062905 0.000430366 0.000302078 0.000046738 -0.000180750 -0.000239445 -0.000065734 0.000014094 -0.000142353 0.000082194 -0.000103529 -0.000066704 0.000030650 -0.000136452 -0.000063626 0.000042204 -0.000074997 -0.000006339 0.000028179 0.000026490 -0.000011050 0.000063123 -0.000026324 0.000044821 0.000026535 -0.000049233 0.000018812 0.000017852 -0.000038101 0.000002689 -0.000499059 -0.000954607 -0.001719842 -0.000352946 -0.000202380 0.000112180 -0.000229726 0.000431407 0.002484620 0.000772014 0.000721397 0.000099624 -0.000050219 0.000035203 0.000031076 0.000004628 -0.000019429 -0.000002611 -0.000013946 -0.000021025 0.000028682 -0.000008004 0.000012199 -0.000009476 -0.000781801 0.002849693 -0.012145061 -0.000278651 0.005755515 -0.006099017 -0.002143793 -0.001138398 -0.001394734 -0.004089602 0.009905246 -0.005315370 0.000793916 -0.000542887 0.000310707 -0.003587196 -0.001524566 -0.001933797 0.002838123 0.001255548 -0.001394896 -0.000937987 -0.000655484 -0.000954151 0.001197874 0.004600654 0.002860049 0.009571023 -0.085462083 -0.177983016 -0.008370561 0.071190737 0.006913760 -0.001960691 -0.009756520 0.153344472 0.177983016 0.019199244 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2026.89415907702 -2026.89415982353 -0.000000746511 -2026.89415986817 -0.000000044641 -2026.89415986965 -0.000000001482 -2026.89415987044 -0.000000000786 -2026.89415987 5 2.019545502702e+03 -1.521947914115e+04 5.936321729697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2937246 IEndB= 2937246 NGot= 2952790016 MDV= 2950838651 LenX= 2950838651 LenY= 2949869411 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT521404.300S Wed Jun 1 04:04:35 2016 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 Al N O O O C H H C C C C H C C H C H H C C C C H C C H C H H C C C C H C C H O C C H H H C H H H C H H H C H H H C H H H C H H H H C O H C H H H H C O O 1.412885 -0.572301 -0.615966 -0.615408 -0.613557 -0.050509 0.192251 0.165759 -0.222898 0.268820 -0.173813 -0.105482 0.114075 -0.142638 -0.093338 0.117828 -0.052708 0.208380 0.166011 -0.241522 0.307467 -0.167138 -0.102999 0.114497 -0.142036 -0.091732 0.118324 -0.046449 0.216285 0.172101 -0.155994 0.259649 -0.089718 -0.091018 0.129211 -0.125448 -0.084707 0.132806 -0.483922 -0.067250 -0.275606 0.143882 0.135212 0.125865 -0.349415 0.157546 0.163901 0.151033 -0.296573 0.148700 0.148245 0.136222 -0.301171 0.140551 0.138368 0.129752 -0.265580 0.129011 0.147191 0.118768 -0.300772 0.139235 0.139174 0.129214 0.204032 -0.081676 -0.385811 0.204947 -0.077749 0.200941 0.199514 0.182176 0.366077 0.462659 -0.439566 -0.516094 0.00000 -19.21538 -19.21399 -19.18050 -14.47622 -10.44883 -10.35755 -10.33566 -10.32988 -10.32894 -10.32847 -10.32326 -10.31815 -10.31770 -10.31644 -10.30453 -10.30378 -10.29547 -10.28593 -10.28395 -10.28083 -10.28072 -10.27942 -10.27937 -10.27929 -10.27899 -10.27591 -10.27420 -10.27394 -10.27182 -10.27146 -10.27112 -10.26688 -10.26686 -10.26424 -10.26375 -4.23460 -2.77655 -2.77418 -2.77280 -1.24148 -1.19915 -1.19737 -1.18045 -1.10991 -1.10344 -1.06192 -1.05662 -0.97424 -0.95150 -0.94989 -0.89768 -0.88515 -0.88489 -0.86944 -0.86481 -0.85895 -0.81763 -0.80982 -0.80085 -0.79131 -0.78669 -0.77743 -0.77327 -0.76598 -0.75892 -0.75748 -0.72943 -0.70360 -0.68704 -0.67950 -0.67498 -0.67450 -0.65506 -0.65398 -0.64351 -0.63222 -0.61072 -0.60800 -0.60276 -0.59693 -0.59204 -0.58845 -0.58674 -0.58431 -0.57995 -0.57422 -0.56360 -0.56153 -0.55799 -0.55080 -0.53920 -0.52849 -0.52579 -0.52084 -0.51564 -0.51259 -0.51042 -0.50716 -0.50388 -0.49985 -0.49775 -0.49536 -0.49245 -0.49203 -0.49042 -0.48942 -0.48338 -0.48221 -0.47694 -0.47552 -0.47322 -0.47164 -0.47046 -0.46920 -0.46264 -0.45778 -0.45503 -0.45210 -0.44895 -0.44502 -0.43345 -0.43197 -0.43041 -0.42706 -0.42577 -0.42148 -0.41989 -0.41784 -0.41595 -0.40808 -0.40040 -0.39881 -0.39377 -0.38472 -0.36488 -0.34608 -0.33743 -0.32829 -0.32661 -0.31614 -0.31055 -0.30756 -0.27454 -0.27351 0.04988 0.06237 0.06563 0.07225 0.08115 0.08412 0.11233 0.12248 0.12763 0.13135 0.13737 0.13997 0.14029 0.14312 0.14339 0.14771 0.15243 0.15598 0.16394 0.16570 0.16762 0.17067 0.17277 0.17462 0.17817 0.18179 0.18867 0.19009 0.19268 0.19705 0.19966 0.20204 0.20404 0.20592 0.21240 0.21383 0.21729 0.21881 0.22142 0.22462 0.22710 0.23075 0.23486 0.23966 0.24677 0.25004 0.25104 0.25476 0.25695 0.25953 0.26500 0.27297 0.27578 0.28214 0.28477 0.28666 0.29097 0.29459 0.29757 0.29937 0.30484 0.30886 0.31760 0.32020 0.32612 0.32707 0.33062 0.33445 0.34018 0.34161 0.35089 0.35590 0.35923 0.37097 0.37400 0.37688 0.37939 0.38287 0.38589 0.39014 0.39314 0.39520 0.40157 0.40223 0.40306 0.40971 0.41175 0.41490 0.41723 0.41754 0.42242 0.42490 0.42715 0.43107 0.43421 0.43705 0.44077 0.44303 0.45108 0.45929 0.45993 0.46337 0.47017 0.47586 0.47939 0.48448 0.48800 0.48973 0.49346 0.49474 0.49848 0.50112 0.50442 0.50956 0.51263 0.51807 0.52014 0.52287 0.52865 0.53018 0.53401 0.53785 0.54623 0.54937 0.55091 0.55838 0.56268 0.56310 0.56586 0.56783 0.56977 0.57197 0.57656 0.57926 0.58350 0.58660 0.59321 0.59819 0.60080 0.60472 0.60789 0.61045 0.61436 0.61673 0.62117 0.62336 0.62556 0.62837 0.63878 0.64052 0.64475 0.64540 0.64669 0.65020 0.65258 0.65406 0.65756 0.65895 0.66030 0.66493 0.66649 0.66888 0.67033 0.67234 0.67509 0.67636 0.67961 0.68011 0.68368 0.68599 0.68896 0.69147 0.69452 0.69674 0.70013 0.70591 0.70805 0.70909 0.71452 0.71733 0.71981 0.72102 0.72434 0.72835 0.73108 0.73255 0.73342 0.74469 0.74505 0.75030 0.75279 0.76130 0.76482 0.76718 0.77196 0.77436 0.77704 0.78293 0.78680 0.79033 0.79416 0.79553 0.79974 0.80804 0.81140 0.81767 0.82175 0.82333 0.83190 0.83923 0.84809 0.85339 0.85686 0.87063 0.87399 0.88473 0.88731 0.88873 0.89349 0.90703 0.90840 0.91238 0.91737 0.91860 0.92497 0.92694 0.92880 0.93734 0.94142 0.94568 0.95016 0.95928 0.96064 0.96343 0.96850 0.97279 0.97552 0.98302 0.98819 0.99159 1.00068 1.00882 1.01644 1.01925 1.02256 1.03075 1.03956 1.04040 1.05190 1.05691 1.05896 1.06689 1.07439 1.07714 1.07974 1.08713 1.08996 1.09120 1.09524 1.09620 1.10386 1.11119 1.11632 1.12176 1.12490 1.12744 1.12980 1.13612 1.14141 1.14871 1.15371 1.16343 1.16899 1.17185 1.17422 1.18094 1.18488 1.18934 1.19337 1.20261 1.21550 1.22352 1.22971 1.23071 1.24098 1.24877 1.27028 1.27211 1.28454 1.29388 1.30001 1.30867 1.31880 1.32557 1.34176 1.34787 1.34898 1.36131 1.36456 1.37824 1.38054 1.38805 1.39279 1.39704 1.40582 1.41092 1.41370 1.42658 1.43029 1.44007 1.44713 1.44780 1.45725 1.46175 1.46875 1.46953 1.47190 1.47680 1.48144 1.48262 1.49260 1.49892 1.50102 1.50459 1.50891 1.51545 1.51854 1.52207 1.53002 1.53190 1.53457 1.54178 1.55145 1.55347 1.55505 1.55665 1.55692 1.56002 1.56573 1.56766 1.57214 1.57927 1.58274 1.58708 1.59061 1.59196 1.59391 1.59602 1.59847 1.60144 1.60668 1.60726 1.60941 1.61410 1.61780 1.62105 1.62462 1.62691 1.63329 1.63608 1.64153 1.64951 1.65176 1.65346 1.65645 1.66133 1.66502 1.66992 1.67470 1.67576 1.68054 1.68163 1.68456 1.69001 1.69340 1.69746 1.70633 1.70902 1.71575 1.71645 1.72122 1.72502 1.72832 1.73158 1.73554 1.73946 1.74834 1.75456 1.75750 1.76467 1.76873 1.77211 1.77867 1.78417 1.79195 1.79784 1.79914 1.80115 1.80629 1.81145 1.81696 1.81984 1.82592 1.83195 1.83355 1.85340 1.85437 1.85845 1.86309 1.86725 1.87407 1.87834 1.88015 1.88738 1.88915 1.89066 1.89436 1.90052 1.90762 1.91832 1.92045 1.92554 1.93235 1.93503 1.94018 1.94509 1.94768 1.95138 1.95797 1.97290 1.98652 1.98855 1.99129 1.99600 2.00077 2.00471 2.01176 2.01293 2.01863 2.02101 2.02996 2.03362 2.03652 2.04798 2.05251 2.05745 2.05999 2.07015 2.07308 2.07879 2.08565 2.09184 2.10368 2.10484 2.10636 2.11794 2.12403 2.12942 2.13264 2.14015 2.14498 2.15236 2.15881 2.16135 2.16601 2.17243 2.18199 2.19151 2.19631 2.21042 2.21352 2.22461 2.22951 2.23288 2.24126 2.25981 2.26125 2.27283 2.27657 2.28090 2.28894 2.29042 2.29533 2.31128 2.31509 2.31682 2.32607 2.33552 2.33744 2.34246 2.34908 2.35591 2.35936 2.37008 2.37550 2.37890 2.38867 2.39493 2.39729 2.40535 2.42350 2.43126 2.43146 2.43697 2.44269 2.45943 2.46367 2.46569 2.47192 2.47529 2.48204 2.48253 2.48489 2.48872 2.50897 2.51529 2.52210 2.53408 2.54323 2.54919 2.55375 2.55616 2.55763 2.56399 2.56633 2.57312 2.58225 2.59490 2.60000 2.60251 2.60506 2.60972 2.61378 2.61648 2.61894 2.63087 2.63878 2.64048 2.64587 2.64931 2.65030 2.65720 2.66169 2.66468 2.66790 2.67109 2.67694 2.68090 2.68615 2.68670 2.69229 2.69881 2.70615 2.71230 2.72379 2.72530 2.73256 2.73386 2.73669 2.74249 2.74469 2.75033 2.75259 2.76243 2.76556 2.77257 2.77645 2.78583 2.79012 2.79514 2.80921 2.81665 2.81881 2.81990 2.83033 2.83410 2.83863 2.84956 2.85766 2.86495 2.86648 2.87083 2.87302 2.89169 2.90020 2.90531 2.90855 2.90969 2.91379 2.91935 2.92343 2.93085 2.93715 2.93965 2.94237 2.96073 2.96225 2.96773 2.96841 2.98013 2.98798 2.99864 3.00580 3.00787 3.01122 3.01779 3.02053 3.03033 3.03530 3.03772 3.04943 3.05368 3.05482 3.05701 3.06075 3.07128 3.07829 3.08373 3.08995 3.09826 3.09952 3.10783 3.11893 3.14266 3.14386 3.16527 3.17462 3.18050 3.19419 3.20300 3.20870 3.21581 3.21952 3.22483 3.22856 3.23800 3.24009 3.25445 3.26095 3.26799 3.27248 3.27590 3.28184 3.30903 3.32324 3.33282 3.33565 3.33735 3.34332 3.34583 3.35541 3.35897 3.37852 3.40078 3.41151 3.42042 3.43512 3.46836 3.49264 3.50338 3.50908 3.51263 3.53113 3.55900 3.56755 3.59655 3.60094 3.64952 3.66943 3.67575 3.69185 3.70811 3.71879 3.73482 3.73763 3.74752 3.75760 3.75934 3.76034 3.76567 3.78260 3.78882 3.79437 3.83361 3.85284 3.86764 3.88393 3.89201 3.89464 3.89582 3.89657 3.90103 3.90511 3.90974 3.92066 3.92694 3.92971 3.93490 3.93920 3.94548 3.96074 3.96731 3.97117 3.97906 4.00094 4.01673 4.15231 4.20147 4.21663 4.22220 4.22629 4.30064 4.30513 4.34015 4.35848 4.42030 4.43079 4.44977 4.45293 4.46202 4.46326 4.46749 4.48158 4.52155 4.60576 4.91285 4.93012 4.94835 4.95921 4.97433 4.98877 5.01123 5.03438 5.07054 5.08082 5.09893 5.15286 5.16356 5.21833 5.23727 5.31417 5.36575 5.41354 5.53318 5.62013 5.67321 5.69220 5.77307 5.80487 5.83598 5.88122 5.94646 8.39361 8.51833 8.56238 23.62113 23.66407 23.67706 23.92410 23.97113 24.00438 24.01230 24.01523 24.02174 24.03403 24.03577 24.04357 24.04980 24.05747 24.06157 24.07770 24.08427 24.08692 24.09317 24.09948 24.10021 24.19993 24.20186 24.20294 24.23406 24.24847 24.25022 24.31440 24.32101 24.32135 24.54418 35.66221 50.01246 50.02043 50.07856 50.14557 50.16788 50.17527 50.20782 121.01886 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 Al N O O O C H H C C C C H C C H C H H C C C C H C C H C H H C C C C H C C H O C C H H H C H H H C H H H C H H H C H H H C H H H H C O H C H H H H C O O 1.317412 -0.570948 -0.621449 -0.624501 -0.593298 -0.045854 0.192109 0.162828 -0.223945 0.266177 -0.166235 -0.104241 0.113909 -0.144271 -0.091233 0.117998 -0.055425 0.204756 0.164319 -0.239048 0.304686 -0.161172 -0.106737 0.113902 -0.142250 -0.091588 0.117884 -0.043477 0.209371 0.168090 -0.159315 0.255018 -0.096469 -0.096308 0.126485 -0.125963 -0.090651 0.130141 -0.661330 0.034818 -0.290142 0.135549 0.144178 0.129119 -0.341868 0.155239 0.160274 0.146139 -0.297361 0.147261 0.146455 0.134899 -0.300885 0.139793 0.138585 0.129641 -0.274571 0.137769 0.140780 0.125090 -0.300782 0.139184 0.138775 0.129324 0.120276 -0.100217 -0.396948 0.109833 -0.082414 0.166173 0.198651 0.160472 0.363702 0.561255 -0.284332 -0.273092 0.00000 8.06467232e-02 2.39913297e+00 2.23720203e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2050 6.0980 5.6864 8.3404 -227.7567 -102.8970 -201.4006 2.8928 22.4505 62.5495 -50.4053 74.4545 -24.0492 2.8928 22.4505 62.5495 -1878.5731 -5053.4748 -820.6773 -598.0461 -2420.5561 -277.0862 -514.1395 -2038.4463 366.6122 176.2011 -19322.9935 -123289.5563 -10936.3895 -20211.8216 -2541.1849 -19418.7620 -2564.8936 -2151.4379 -8562.3883 -30110.9498 -4814.8361 -23653.8391 -3420.1241 367.4210 -5575.3049 0 -2026.8941599 7.324E-9 6.457E-6 -37.475083,55.3550668,-17.8799837,2.1507368,16.6914331,46.5039997 C01 [X(C31H36Al1N1O7)] 0.0806467 2.399133 2.237202 @ -0.000001931 -0.000007673 0.000000136 0.000002255 -0.000000611 -0.000008593 0.000001004 -0.000000066 -0.000003703 -0.000001175 0.000002738 0.000009657 -0.000001802 0.000016158 -0.000002799 -0.000005514 0.000001788 -0.000003688 -0.000004584 0.000003195 -0.000003875 -0.000005270 0.000000393 -0.000005014 -0.000002778 0.000002081 -0.000003590 0.000001709 0.000004762 0.000001838 -0.000002759 0.000001583 0.000002981 0.000000400 0.000004558 -0.000000319 -0.000000956 0.000002115 -0.000000339 -0.000001371 0.000000668 -0.000004880 -0.000006269 0.000000306 -0.000003554 -0.000006914 0.000000572 -0.000005750 0.000002527 -0.000003652 0.000004883 -0.000000953 -0.000003814 -0.000001639 -0.000003780 -0.000005361 -0.000002989 -0.000000076 -0.000011390 0.000004554 0.000010529 -0.000009792 -0.000003669 0.000000688 -0.000009522 0.000000095 0.000004606 -0.000014604 0.000004673 0.000005240 -0.000014871 0.000003320 0.000003171 -0.000012088 -0.000001096 -0.000001396 -0.000011376 -0.000002815 -0.000002261 -0.000011878 -0.000002801 -0.000005785 -0.000000378 -0.000000069 -0.000000736 -0.000003595 -0.000001711 -0.000004198 -0.000003866 -0.000004758 -0.000006906 0.000004713 -0.000002194 0.000002097 -0.000003619 0.000004680 -0.000002033 0.000005118 -0.000006705 -0.000007354 0.000009501 -0.000004271 -0.000005351 0.000009281 -0.000003609 -0.000005622 0.000003466 -0.000002167 -0.000006158 -0.000000046 -0.000008731 -0.000007176 -0.000001003 -0.000006201 0.000005386 0.000011947 0.000005424 0.000010291 0.000001956 0.000016843 0.000008670 -0.000009035 0.000006452 0.000008946 -0.000007559 0.000006483 0.000006249 -0.000005368 0.000005803 0.000008040 -0.000010476 0.000005673 -0.000000054 0.000009601 -0.000000518 0.000000819 0.000010704 0.000003677 -0.000001170 0.000012486 0.000000836 -0.000001293 0.000011868 0.000000228 -0.000008614 0.000004932 -0.000006981 -0.000008663 0.000003916 -0.000007303 -0.000010708 0.000006005 -0.000008375 -0.000010675 0.000001384 -0.000008707 0.000000759 -0.000017683 -0.000000938 0.000002327 -0.000019505 -0.000000113 0.000000141 -0.000019138 -0.000001526 -0.000001493 -0.000018061 -0.000002437 0.000002010 0.000003304 0.000000544 0.000006540 0.000006219 0.000004062 0.000005890 0.000001389 0.000006340 0.000003793 0.000003631 0.000003656 -0.000006964 0.000001132 -0.000004384 -0.000006640 0.000003878 -0.000005534 -0.000005905 -0.000000783 -0.000005040 -0.000008382 0.000000368 -0.000006888 0.000004673 0.000003538 0.000002685 0.000003295 0.000011365 0.000002566 0.000001283 0.000009725 0.000003222 0.000008768 0.000006603 0.000006312 0.000003337 0.000008546 0.000002761 0.000005445 0.000012416 0.000006016 0.000004218 0.000008974 0.000004040 0.000003824 0.000012988 0.000004487 0.000004513 0.000002566 0.000002680 0.000006650 0.000002760 0.000010329 0.000008790 -0.000006123 0.000011691 0.000012790 -0.000004256 0.000000649 525.3157379999996 AuxInfo=1/0/N:49,53,61,45,41,57,34,23,12,37,26,15,28,17,6,36,25,14,33,22,11,31,20,9,32,21,10,2,5,4,3;40,69,66,39,67;74,75,76;1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(30,31);;(2,3);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31-1;4-1;1.2,2.1,3.1;/rA:76Al5N4OOO3CHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HOCCHHHCHHHCHHHCHHHCHHHCHHHHCOHCHHHHC2O1O1/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3s9;s10;s11;s12;s12;s9s14;s15;s2;s17;s17;s17;s4s20;s21;s22;s23;s23;s20s25;s26;s2;s28;s28;s28;s5s31;s32;s33;s34;s34;s31s36;s37;s1;s39;s22;s41;s41;s41;s33;s45;s45;s45;s36;s49;s49;s49;s25;s53;s53;s53;s11;s57;s57;s57;s14;s61;s61;s61;s40;s40;s66;s40;s66s67;s66;s69;s69;s5;;s74;s74;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 525.3157379999996 AuxInfo=1/0/N:49,53,61,45,41,57,34,23,12,37,26,15,28,17,6,36,25,14,33,22,11,31,20,9,32,21,10,2,5,4,3;40,69,66,39,67;74,75,76;1/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(30,31);;(2,3);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31-1;4-1;1.2,2.1,3.1;/rA:76Al5N4OOO3CHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HOCCHHHCHHHCHHHCHHHCHHHCHHHHCOHCHHHHC2O1O1/rB:s1;s1;s1;s1;s2;s6;s6;s6;s3s9;s10;s11;s12;s12;s9s14;s15;s2;s17;s17;s17;s4s20;s21;s22;s23;s23;s20s25;s26;s2;s28;s28;s28;s5s31;s32;s33;s34;s34;s31s36;s37;s1;s39;s22;s41;s41;s41;s33;s45;s45;s45;s36;s49;s49;s49;s25;s53;s53;s53;s11;s57;s57;s57;s14;s61;s61;s61;s40;s40;s66;s40;s66s67;s66;s69;s69;s5;;s74;s74;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Dimer Redundant internal coordinates found in file. 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 27 14 16 16 16 12 1 1 12 12 12 12 1 12 12 1 12 1 1 12 12 12 12 1 12 12 1 12 1 1 12 12 12 12 1 12 12 1 16 12 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 12 16 1 12 1 1 1 1 12 16 16 26.9815413 14.0030740 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 5 2 0 0 0 0 1 1 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 1 0 0 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 0 0 1 0 1 1 1 1 0 0 0 -11.5300000 -4.5500000 -5.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -5.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -5.6000000 -5.6000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "Carbonate2.chk" 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 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 1 1 1 1 2 2 2 3 4 5 5 6 6 6 9 9 10 11 11 12 12 14 14 15 17 17 17 20 20 21 22 22 23 23 25 25 26 28 28 28 31 31 32 33 33 34 34 36 36 37 39 39 40 40 40 41 41 41 45 45 45 49 49 49 53 53 53 57 57 57 61 61 61 66 66 66 67 69 69 74 74 3 4 5 39 6 17 28 10 21 32 73 7 8 9 10 15 11 12 57 13 14 15 61 16 18 19 20 21 26 22 23 41 24 25 26 53 27 29 30 31 32 37 33 34 45 35 36 37 49 38 40 74 65 66 68 42 43 44 46 47 48 50 51 52 54 55 56 58 59 60 62 63 64 67 69 70 69 71 72 75 76 1.7857 1.7835 1.9975 1.7746 1.4903 1.4926 1.482 1.3314 1.3339 1.3898 1.0055 1.0931 1.0964 1.5022 1.3991 1.3944 1.4082 1.3891 1.5023 1.0877 1.3982 1.3897 1.5071 1.0871 1.0927 1.0962 1.5015 1.4003 1.3939 1.409 1.3899 1.5023 1.0877 1.3971 1.3895 1.5072 1.087 1.0925 1.0963 1.5045 1.3883 1.3942 1.3969 1.3914 1.5041 1.0863 1.394 1.3892 1.5053 1.0858 1.3766 2.6963 1.1039 1.5147 1.0997 1.0953 1.0917 1.0926 1.094 1.0927 1.0907 1.0941 1.094 1.0919 1.0948 1.0948 1.0926 1.0944 1.0941 1.0922 1.0947 1.0945 1.0926 1.4496 1.4585 1.0872 1.447 1.0853 1.0851 1.1579 1.1571 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 3 3 3 4 4 5 6 6 17 1 1 1 1 32 2 2 2 7 7 8 6 6 10 3 3 9 10 10 12 11 11 13 12 12 15 9 9 14 2 2 2 18 18 19 17 17 21 4 4 20 21 21 23 22 22 24 23 23 26 20 20 25 2 2 2 29 29 30 28 28 32 5 5 31 32 32 34 33 33 35 34 34 37 31 31 36 1 1 40 39 39 39 65 65 66 22 22 22 42 42 43 33 33 33 46 46 47 36 36 36 50 50 51 25 25 25 54 54 55 11 11 11 58 58 59 14 14 14 62 62 63 40 40 40 67 69 66 66 67 67 71 39 39 75 1 1 1 1 1 1 2 2 2 3 4 5 5 5 6 6 6 6 6 6 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 17 17 17 17 17 17 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 28 28 28 31 31 31 32 32 32 33 33 33 34 34 34 36 36 36 37 37 37 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 45 45 45 45 45 45 49 49 49 49 49 49 53 53 53 53 53 53 57 57 57 57 57 57 61 61 61 61 61 61 66 66 66 66 66 69 69 69 69 69 74 74 74 4 5 39 5 39 39 17 28 28 10 21 32 73 73 7 8 9 8 9 9 10 15 15 9 11 11 12 57 57 13 14 14 15 61 61 14 16 16 18 19 20 19 20 20 21 26 26 20 22 22 23 41 41 24 25 25 26 53 53 25 27 27 29 30 31 30 31 31 32 37 37 31 33 33 34 45 45 35 36 36 37 49 49 36 38 38 40 74 74 65 66 68 66 68 68 42 43 44 43 44 44 46 47 48 47 48 48 50 51 52 51 52 52 54 55 56 55 56 56 58 59 60 59 60 60 62 63 64 63 64 64 67 69 70 70 70 71 72 71 72 72 75 76 76 126.0968 111.948 95.1531 120.9295 96.1694 88.1607 108.9078 108.9808 108.2195 136.9685 136.0169 137.2861 105.248 114.1855 107.4757 108.5333 113.6338 107.2641 109.8452 109.8676 119.4665 120.5585 119.967 121.6493 118.8786 119.4715 118.9393 119.1657 121.8949 118.5855 122.4153 118.9983 117.6559 120.658 121.6859 121.5475 118.7694 119.683 107.3683 108.5773 113.6238 107.1975 109.9406 109.905 119.6818 120.1318 120.1709 121.6392 119.1841 119.1678 118.9933 119.7817 121.2207 118.4668 122.5738 118.9579 117.5033 120.7524 121.7438 121.5834 118.743 119.6735 107.6742 108.7567 115.7021 106.9841 108.4245 108.96 122.7556 118.7308 118.3092 118.2316 119.7444 122.0096 117.518 121.8715 120.5963 118.3155 122.389 119.294 117.9496 120.5992 121.4463 121.759 118.5164 119.7235 138.9595 105.4376 109.2229 112.7477 113.5222 110.3942 107.502 106.0541 106.139 111.0496 111.1921 110.9204 107.0136 107.503 109.0055 111.4127 111.9553 109.9102 107.3553 108.0407 108.0121 111.0101 111.0424 111.3263 107.3069 107.9669 108.023 111.2198 111.4334 111.2641 107.1359 107.765 107.8263 111.2124 111.1529 110.9484 106.5125 108.3834 108.4683 111.3525 111.3723 111.2234 107.1802 107.7436 107.7711 115.3593 121.029 115.8625 112.6332 118.957 118.4356 119.733 113.8599 113.1193 117.6218 90.1458 95.3971 174.1792 calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 4 5 39 3 5 39 3 3 4 4 39 39 3 3 4 4 5 5 17 17 17 28 28 28 6 6 6 28 28 28 6 6 6 17 17 17 1 1 1 1 1 1 73 73 2 2 7 7 8 8 6 6 15 15 6 6 10 10 3 3 9 9 10 10 57 57 10 10 10 12 12 12 11 11 13 13 12 12 61 61 12 12 12 15 15 15 2 2 18 18 19 19 17 17 26 26 17 17 21 21 4 4 20 20 21 21 41 41 21 21 21 23 23 23 22 22 24 24 23 23 53 53 23 23 23 26 26 26 2 2 29 29 30 30 28 28 37 37 28 28 32 32 5 5 31 31 32 32 45 45 32 32 32 34 34 34 33 33 35 35 34 34 49 49 34 34 34 37 37 37 1 1 1 74 74 74 1 1 40 40 39 39 39 65 65 65 68 68 68 40 40 70 70 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 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179.1531 179.8528 -0.01 0.1191 -179.7437 -179.9022 -0.2457 -0.0433 179.6132 -59.4662 59.0289 179.8151 120.6752 -120.8296 -0.0435 -0.0997 -179.9397 179.5555 -0.2845 0.5828 -179.284 -179.579 0.5543 -61.5992 57.9755 178.2123 118.5673 -121.858 -1.6212 -45.7017 135.726 74.6482 -103.9241 -167.5851 13.8426 2.0406 -179.0513 -179.3877 -0.4796 178.2284 -1.8443 -0.3368 179.5905 179.7868 -0.9607 0.8516 -179.8959 -179.9845 -0.4398 0.7741 -179.6812 -77.8923 41.1514 162.6274 101.3432 -139.6132 -18.1371 -0.3545 179.9116 179.1881 -0.5459 0.7452 -179.1814 -179.5237 0.5497 -60.6353 58.8351 179.2113 119.6422 -120.8874 -0.5112 -41.1637 144.123 79.8662 -94.8471 -164.0301 21.2566 6.8236 -171.7935 -178.442 2.9409 173.7607 -5.8769 -1.1899 179.1725 178.7941 -2.5709 -2.6092 176.0258 -179.9162 0.528 1.4306 -178.1253 -46.2696 73.9656 -165.9946 132.324 -107.4408 12.599 1.1119 -179.6799 -178.4397 0.7685 -0.7746 178.8588 -179.9757 -0.3423 -60.1842 59.104 179.5064 118.996 -121.7159 -1.3135 46.9304 -75.6282 165.3423 -99.1572 138.2841 19.2546 -125.7703 56.0095 31.8936 -146.3267 53.7687 -14.7082 -171.5609 -71.6428 -140.1197 63.0276 175.2088 106.7319 -50.1208 0.5704 -155.8436 156.7254 0.3113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 76 76 76 1.00e+00 60 T Grimme-D2 -0.0783338705 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Butanone 18.246000 1.901089 0.0843687 0.0815384 0.0730204 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. NBasis= 944 RedAO= T EigKep= 1.08D-04 NBF= 944 NBsUse= 944 1.00D-06 EigRej= -1.00D+00 NBFU= 944 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= 897 900 904 910 919 MxSgAt= 76 MxSgA2= 76. 1 Closed 1 1 1 -2026.89415987053 -2026.89415987 1 2.019545518218e+03 -1.521947914333e+04 5.936321716361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 2937246 IEndB= 2937246 NGot= 2952790016 MDV= 2950838651 LenX= 2950838651 LenY= 2949869411 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. Using compressed storage, NAtomX= 76. Will process 77 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 18.2460, EpsInf= 1.9011) 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= 2952788308 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 231 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 231 vectors produced by pass 0 Test12= 1.18D-13 1.00D-09 XBig12= 1.82D+02 3.46D+00. AX will form 72 AO Fock derivatives at one time. 228 vectors produced by pass 1 Test12= 1.18D-13 1.00D-09 XBig12= 1.78D+01 8.09D-01. 228 vectors produced by pass 2 Test12= 1.18D-13 1.00D-09 XBig12= 4.18D-01 6.25D-02. 228 vectors produced by pass 3 Test12= 1.18D-13 1.00D-09 XBig12= 4.66D-03 5.09D-03. 228 vectors produced by pass 4 Test12= 1.18D-13 1.00D-09 XBig12= 4.02D-05 5.78D-04. 228 vectors produced by pass 5 Test12= 1.18D-13 1.00D-09 XBig12= 2.69D-07 4.51D-05. 213 vectors produced by pass 6 Test12= 1.18D-13 1.00D-09 XBig12= 1.72D-09 2.32D-06. 74 vectors produced by pass 7 Test12= 1.18D-13 1.00D-09 XBig12= 1.07D-11 2.14D-07. 8 vectors produced by pass 8 Test12= 1.18D-13 1.00D-09 XBig12= 6.37D-14 1.60D-08. 6 vectors produced by pass 9 Test12= 1.18D-13 1.00D-09 XBig12= 1.80D-15 1.96D-09. 6 vectors produced by pass 10 Test12= 1.18D-13 1.00D-09 XBig12= 2.76D-15 3.28D-09. 5 vectors produced by pass 11 Test12= 1.18D-13 1.00D-09 XBig12= 1.99D-15 1.72D-09. 5 vectors produced by pass 12 Test12= 1.18D-13 1.00D-09 XBig12= 2.86D-15 2.31D-09. 4 vectors produced by pass 13 Test12= 1.18D-13 1.00D-09 XBig12= 2.14D-15 1.75D-09. 3 vectors produced by pass 14 Test12= 1.18D-13 1.00D-09 XBig12= 2.77D-15 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 1695 with 231 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 519.45 Bohr**3. 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3.89582 3.89657 3.90103 3.90511 3.90974 3.92066 3.92694 3.92971 3.93490 3.93920 3.94548 3.96074 3.96731 3.97117 3.97906 4.00094 4.01673 4.15231 4.20147 4.21663 4.22220 4.22629 4.30064 4.30513 4.34015 4.35848 4.42030 4.43079 4.44977 4.45293 4.46202 4.46326 4.46749 4.48158 4.52155 4.60575 4.91285 4.93012 4.94835 4.95921 4.97433 4.98877 5.01123 5.03438 5.07054 5.08082 5.09893 5.15285 5.16356 5.21833 5.23727 5.31417 5.36575 5.41354 5.53318 5.62013 5.67321 5.69220 5.77307 5.80487 5.83598 5.88122 5.94646 8.39361 8.51833 8.56238 23.62113 23.66407 23.67706 23.92410 23.97113 24.00438 24.01230 24.01523 24.02174 24.03403 24.03577 24.04357 24.04980 24.05747 24.06157 24.07770 24.08427 24.08692 24.09317 24.09948 24.10021 24.19993 24.20186 24.20294 24.23406 24.24847 24.25022 24.31440 24.32101 24.32135 24.54418 35.66221 50.01246 50.02043 50.07855 50.14557 50.16788 50.17527 50.20782 121.01886 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 Al N O O O C H H C C C C H C C H C H H C C C C H C C H C H H C C C C H C C H O C C H H H C H H H C H H H C H H H C H H H C H H H H C O H C H H H H C O O 1.317413 -0.570947 -0.621449 -0.624501 -0.593300 -0.045854 0.192109 0.162828 -0.223945 0.266177 -0.166235 -0.104241 0.113909 -0.144271 -0.091233 0.117998 -0.055424 0.204755 0.164319 -0.239047 0.304684 -0.161172 -0.106737 0.113902 -0.142250 -0.091587 0.117884 -0.043477 0.209371 0.168090 -0.159315 0.255017 -0.096470 -0.096307 0.126485 -0.125963 -0.090651 0.130141 -0.661330 0.034819 -0.290141 0.135549 0.144178 0.129119 -0.341868 0.155239 0.160274 0.146139 -0.297361 0.147261 0.146455 0.134899 -0.300885 0.139793 0.138585 0.129641 -0.274571 0.137769 0.140780 0.125090 -0.300782 0.139184 0.138775 0.129324 0.120276 -0.100216 -0.396950 0.109833 -0.082413 0.166173 0.198651 0.160472 0.363702 0.561254 -0.284337 -0.273088 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 9 10 11 12 14 15 17 20 21 22 23 25 26 28 31 32 33 34 36 37 39 40 41 45 49 53 57 61 66 67 69 74 75 76 Al N O O O C C C C C C C C C C C C C C C C C C C C C O C C C C C C C C O C C O O 1.317413 -0.570947 -0.621449 -0.624501 -0.229598 0.309083 -0.223945 0.266177 -0.166235 0.009668 -0.144271 0.026764 0.313650 -0.239047 0.304684 -0.161172 0.007165 -0.142250 0.026296 0.333984 -0.159315 0.255017 -0.096470 0.030178 -0.125963 0.039491 -0.661330 0.264928 0.118705 0.119784 0.131253 0.107135 0.129068 0.106500 0.065956 -0.396950 0.276710 0.561254 -0.284337 -0.273088 0.00000 0.2050 6.0980 5.6864 8.3404 -227.7566 -102.8967 -201.4007 2.8929 22.4505 62.5493 -50.4053 74.4546 -24.0493 2.8929 22.4505 62.5493 -1878.5727 -5053.4706 -820.6769 -598.0461 -2420.5560 -277.0864 -514.1397 -2038.4462 366.6116 176.2004 -19322.9912 -123289.4963 -10936.3860 -20211.8215 -2541.1851 -19418.7670 -2564.8877 -2151.4375 -8562.3833 -30110.9535 -4814.8367 -23653.8343 -3420.1266 367.4158 -5575.3061