Gaussian 09 GINC-KIMIK2154 JGONZALEZ Dimer EM64L-G09RevD.01 14-Jan-2016 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 7F) 6-31G(d) RwB97XD 6-31G(d) Scan #p opt=(modredundant,noeigentest) wb97xd/6-31G* nosymm scrf=(smd,solvent=butanone) 525.3157379999996 0 1 AuxInfo=1/0/N:52,56,64,48,44,60,34,23,12,37,26,15,28,17,6,36,25,14,33,22,11,31,20,9,32,21,10,2,5,4,3;69,40,41,72,39;73,74,75;1/E:(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)(29,30,31);;(2,3);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29-1,30-1,31-1;;1.2,2.1,3.1;/rA:76Al5N4OOOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHOC2O1O1H/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;s39s40;s40;s40;s22;s44;s44;s44;s33;s48;s48;s48;s36;s52;s52;s52;s25;s56;s56;s56;s11;s60;s60;s60;s14;s64;s64;s64;s41;s41;s69;s69;s69;;s73;s73;s72;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14033.inp" -scrdir="/scratch/" chk=Scan9.chk nprocshared=12 mem=20GB #p opt=(modredundant,noeigentest) wb97xd/6-31G* nosymm scrf=(smd,solve 1/11=1,14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=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 1/11=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=1,6=6,7=1,11=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 1/11=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 B S 6 -0.168 72 73 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 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 1 1 16 12 16 16 1 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 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 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 15.9949146 1.0078250 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 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 1 1 0 0 0 0 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R82 1 1 1 1 1 2 2 2 3 4 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 44 44 44 48 48 48 52 52 52 56 56 56 60 60 60 64 64 64 69 69 69 72 72 73 73 2 3 4 5 39 6 17 28 10 21 32 7 8 9 10 15 11 12 60 13 14 15 64 16 18 19 20 21 26 22 23 44 24 25 26 56 27 29 30 31 32 37 33 34 48 35 36 37 52 38 40 41 41 42 43 68 69 45 46 47 49 50 51 53 54 55 57 58 59 61 62 63 65 66 67 70 71 72 73 76 74 75 2.059 1.7605 1.7793 1.7635 2.0258 1.4945 1.4861 1.4878 1.3408 1.3331 1.3386 1.0938 1.0956 1.5071 1.4011 1.3971 1.4081 1.3883 1.5021 1.0875 1.3978 1.3885 1.5072 1.087 1.0937 1.0959 1.5083 1.4003 1.3964 1.4108 1.3868 1.5034 1.0871 1.4 1.3872 1.5067 1.0871 1.0941 1.0965 1.5048 1.3996 1.3964 1.4088 1.3878 1.5021 1.0875 1.3984 1.3879 1.5077 1.087 1.434 1.4463 1.4703 1.0843 1.0845 1.084 1.5027 1.0938 1.094 1.0925 1.0941 1.0941 1.0921 1.0952 1.094 1.0927 1.0936 1.0928 1.0957 1.0939 1.0945 1.0922 1.0947 1.0943 1.0925 1.0943 1.0895 1.4211 2.4139 0.9789 1.1556 1.1553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Scan|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 A145 A146 A147 A148 A149 2 2 2 3 3 3 4 4 5 1 1 1 6 6 17 1 1 1 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 39 39 41 41 42 39 39 40 40 68 22 22 22 45 45 46 33 33 33 49 49 50 36 36 36 53 53 54 25 25 25 57 57 58 11 11 11 61 61 62 14 14 14 65 65 66 41 41 41 70 70 71 69 69 73 72 72 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 40 40 40 40 40 41 41 41 41 41 44 44 44 44 44 44 48 48 48 48 48 48 52 52 52 52 52 52 56 56 56 56 56 56 60 60 60 60 60 60 64 64 64 64 64 64 69 69 69 69 69 69 72 72 72 73 73 3 4 5 4 5 39 5 39 39 6 17 28 17 28 28 10 21 32 7 8 9 8 9 9 10 15 15 9 11 11 12 60 60 13 14 14 15 64 64 14 16 16 18 19 20 19 20 20 21 26 26 20 22 22 23 44 44 24 25 25 26 56 56 25 27 27 29 30 31 30 31 31 32 37 37 31 33 33 34 48 48 35 36 36 37 52 52 36 38 38 40 41 42 43 42 43 43 68 69 68 69 69 45 46 47 46 47 47 49 50 51 50 51 51 53 54 55 54 55 55 57 58 59 58 59 59 61 62 63 62 63 63 65 66 67 66 67 67 70 71 72 71 72 72 73 76 76 74 75 94.0752 90.5421 93.5706 119.2254 121.8918 88.321 118.1952 84.0374 89.2828 108.3349 111.8013 108.3763 108.8658 110.3561 109.1038 131.4886 135.3568 132.6478 106.8851 108.5506 113.5797 107.3204 110.2463 110.0242 121.524 119.1166 119.3317 122.6599 117.6408 119.6922 119.1132 119.1588 121.7275 118.6604 122.2295 119.1091 117.6453 120.7176 121.6369 121.9825 118.5437 119.4738 106.9496 108.4579 115.4953 107.0229 108.2534 110.2939 121.1808 118.7828 119.779 121.656 118.8543 119.4748 118.9293 119.5202 121.5499 118.7507 122.4507 118.7968 117.6411 120.7628 121.5862 121.6929 118.4943 119.8114 106.7944 108.6784 114.3441 106.9577 110.5375 109.2475 120.8286 119.5787 119.5861 121.6437 118.5734 119.7732 118.8075 119.3 121.8924 118.746 122.3833 118.8689 117.7633 120.585 121.6516 121.6623 118.7626 119.5746 135.1566 131.5809 113.4028 114.6704 119.9088 118.9205 116.6967 111.1224 118.2881 118.1496 119.0684 117.5272 111.0537 111.8816 110.6902 107.0213 108.1792 107.8414 111.2342 111.0784 110.9838 106.7786 108.1119 108.4936 111.255 111.2967 111.2548 107.2039 107.635 108.0059 111.5595 111.2512 111.1705 108.059 107.1713 107.4268 111.2314 111.1341 110.9027 106.5605 108.5251 108.3275 111.3262 111.3095 111.1604 107.1807 107.7865 107.8896 106.5037 109.656 113.319 109.7034 107.6556 109.8918 115.6538 108.8079 107.5766 93.9445 93.8025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A150 A151 A152 A153 2 74 2 74 1 73 1 73 39 75 39 75 3 72 3 72 -1 -1 -2 -2 182.3961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 187.7471 175.1213 183.4798 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 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 3 3 3 4 4 4 5 5 5 6 6 17 17 28 28 2 4 5 39 2 3 5 39 2 3 4 39 3 3 4 4 5 5 1 1 1 17 17 17 28 28 28 1 1 1 6 6 6 28 28 28 1 1 1 6 6 6 17 17 17 1 1 1 1 1 1 2 2 7 7 8 8 6 6 15 15 6 6 10 10 3 3 9 9 10 10 60 60 10 10 10 12 12 12 11 11 13 13 12 12 64 64 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 44 44 21 21 21 23 23 23 22 22 24 24 23 23 56 56 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 48 48 32 32 32 34 34 34 33 33 35 35 34 34 52 52 34 34 34 37 37 37 1 1 1 1 42 42 43 43 39 39 39 40 40 40 68 68 68 41 41 70 70 71 71 69 69 76 76 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 3 3 4 4 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 40 40 40 40 41 41 41 41 41 41 41 41 41 69 69 69 69 69 69 72 72 72 72 2 2 2 2 2 2 2 2 2 39 39 39 39 39 39 3 3 3 3 4 4 4 4 5 5 5 5 39 39 39 39 39 39 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 10 10 21 21 32 32 9 9 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 60 60 60 60 60 60 14 14 14 14 15 15 15 15 64 64 64 64 64 64 20 20 20 20 20 20 21 21 21 21 26 26 26 26 22 22 22 22 23 23 23 23 44 44 44 44 44 44 25 25 25 25 26 26 26 26 56 56 56 56 56 56 31 31 31 31 31 31 32 32 32 32 37 37 37 37 33 33 33 33 34 34 34 34 48 48 48 48 48 48 36 36 36 36 37 37 37 37 52 52 52 52 52 52 40 40 41 41 41 41 41 41 69 69 69 69 69 69 69 69 69 72 72 72 72 72 72 73 73 73 73 6 17 28 6 17 28 6 17 28 40 41 40 41 40 41 10 10 10 10 21 21 21 21 32 32 32 32 40 41 40 41 40 41 7 8 9 7 8 9 7 8 9 18 19 20 18 19 20 18 19 20 29 30 31 29 30 31 29 30 31 9 11 20 22 31 33 10 15 10 15 10 15 3 11 3 11 14 16 14 16 12 60 12 60 13 14 13 14 61 62 63 61 62 63 15 64 15 64 9 16 9 16 65 66 67 65 66 67 21 26 21 26 21 26 4 22 4 22 25 27 25 27 23 44 23 44 24 25 24 25 45 46 47 45 46 47 26 56 26 56 20 27 20 27 57 58 59 57 58 59 32 37 32 37 32 37 5 33 5 33 36 38 36 38 34 48 34 48 35 36 35 36 49 50 51 49 50 51 37 52 37 52 31 38 31 38 53 54 55 53 54 55 42 43 68 69 68 69 68 69 70 71 72 70 71 72 70 71 72 73 76 73 76 73 76 74 75 74 75 43.2323 -76.7309 162.9835 162.5847 42.6215 -77.664 -79.1206 160.9162 40.6307 -46.284 -136.3567 -166.5477 103.3796 74.6801 -15.3926 -10.3918 -103.2996 86.3773 174.4869 -19.6263 75.3491 -113.97 160.0595 -4.7487 -101.7961 87.785 170.6283 -87.7317 -176.8302 152.653 63.5544 34.203 -54.8955 60.0086 175.4788 -61.7997 -178.2084 -62.7382 59.9833 -58.4937 56.9765 179.698 62.9396 178.0505 -57.5982 -56.7117 58.3992 -177.2495 -177.2012 -62.0902 62.261 60.3539 175.4178 -62.2457 178.8309 -66.1052 56.2313 -61.5983 53.4657 175.8022 -9.682 169.3442 4.6924 -176.7225 -15.7596 163.1081 43.5149 -138.4149 -76.4041 101.6662 165.421 -16.5087 -2.7627 178.2303 179.1711 0.1641 -177.5849 2.3997 0.5282 -179.4871 -179.713 0.0333 -0.6567 179.0896 -179.8778 0.4906 0.3827 -179.2489 57.0318 -61.5237 177.9121 -123.2288 118.2157 -2.3485 0.1762 179.9975 -179.4538 0.3675 -0.6932 179.3224 179.4873 -0.4972 62.9229 -56.5926 -176.8946 -117.263 123.2214 2.9195 40.1245 -145.7168 -79.7021 94.4566 163.5138 -22.3276 -9.2384 172.185 176.6604 -1.9162 -172.9776 6.5924 1.2649 -179.1651 -177.6685 2.6079 0.9481 -178.7754 -179.7698 0.7187 -0.0521 -179.5636 46.7919 -72.721 166.9732 -132.9241 107.563 -12.7429 -1.3711 177.4984 179.1175 -2.013 0.363 -179.2015 -178.4966 1.9389 146.8444 26.0943 -93.5893 -34.3313 -155.0814 85.2351 44.3782 -136.5632 -76.1631 102.8955 166.4039 -14.5375 -0.7292 -179.5836 -179.7877 1.3579 -179.0679 1.1666 0.0025 -179.763 179.4602 -0.4955 -1.6504 178.3939 -179.8787 0.6141 0.0758 -179.4314 63.6949 -55.0999 -175.8917 -116.2594 124.9459 4.154 0.7122 -179.3451 -178.7944 1.1483 -1.0246 178.739 179.0334 -1.2031 72.107 -47.3818 -167.8869 -107.9526 132.5587 12.0536 126.3126 -11.2066 -122.4807 17.9236 2.341 -151.4428 157.8396 4.0558 170.7521 52.1172 -71.0719 102.5959 -16.0389 -139.2281 -51.3492 -169.984 66.8268 150.2549 29.092 -92.2393 146.5978 27.1956 -93.9673 28.2456 -155.2342 150.069 -33.4108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 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= 676 RedAO= T EigKep= 2.84D-04 NBF= 676 NBsUse= 676 1.00D-06 EigRej= -1.00D+00 NBFU= 676 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 456 on scan point 7 out of 7 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00136 0.00173 0.00222 0.00293 0.00355 0.00415 0.00513 0.00628 0.00776 0.00824 0.00922 0.01021 0.01067 0.01192 0.01381 0.01496 0.01538 0.01558 0.01572 0.01579 0.01588 0.01606 0.01623 0.01661 0.01698 0.01778 0.02068 0.02120 0.02148 0.02156 0.02163 0.02178 0.02185 0.02197 0.02199 0.02210 0.02213 0.02226 0.02250 0.02286 0.02427 0.02491 0.02615 0.02792 0.03435 0.03960 0.04107 0.04347 0.04374 0.04737 0.04963 0.05120 0.05392 0.05414 0.05782 0.05860 0.06151 0.06300 0.06773 0.06935 0.07059 0.07082 0.07089 0.07121 0.07133 0.07143 0.07148 0.07187 0.07211 0.07215 0.07223 0.07355 0.07754 0.08456 0.08905 0.09396 0.09624 0.09808 0.09889 0.10016 0.10456 0.11083 0.11436 0.12149 0.12417 0.12609 0.13335 0.13791 0.15356 0.15560 0.15807 0.15873 0.15975 0.15989 0.15997 0.15998 0.15999 0.16000 0.16001 0.16002 0.16003 0.16004 0.16006 0.16006 0.16009 0.16012 0.16014 0.16028 0.16031 0.16051 0.16059 0.16102 0.16120 0.16158 0.17054 0.18259 0.18965 0.20894 0.22226 0.22958 0.23003 0.23390 0.23484 0.23503 0.23552 0.23560 0.23722 0.24026 0.24229 0.24795 0.24948 0.24979 0.25013 0.25035 0.25154 0.25174 0.25582 0.26986 0.27909 0.28344 0.28482 0.29103 0.29810 0.30213 0.31089 0.31263 0.31455 0.31613 0.31671 0.31843 0.31962 0.32136 0.32262 0.32631 0.32952 0.33201 0.33538 0.34095 0.34152 0.34167 0.34184 0.34225 0.34279 0.34301 0.34324 0.34343 0.34357 0.34369 0.34403 0.34407 0.34426 0.34438 0.34475 0.34497 0.34517 0.34537 0.34559 0.34572 0.34647 0.34717 0.34828 0.34979 0.35109 0.35122 0.35155 0.35157 0.35164 0.35372 0.35486 0.35550 0.35874 0.36327 0.37397 0.39061 0.39849 0.40479 0.40738 0.42025 0.43496 0.43649 0.44280 0.44687 0.44853 0.45291 0.45707 0.46338 0.46838 0.47076 0.47155 0.47315 0.47406 0.50848 0.52135 0.53793 0.55797 0.57917 0.83942 1.09214 1.27154 1.32614 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 RFO step: Lambda=-1.04438465D-04. 1 2 1 0.00023495 0.00000003 0.00000000 0.00000002 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 R82 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 A145 A146 A147 A148 A149 A150 A151 A152 A153 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 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 3.81931 3.31729 3.45108 3.33244 3.83300 2.82285 2.80850 2.82632 2.53927 2.58915 2.54265 2.06908 2.07340 2.84900 2.65162 2.64084 2.66109 2.62846 2.84215 2.05804 2.64486 2.62973 2.85026 2.05727 2.06947 2.07382 2.84907 2.64291 2.63796 2.64961 2.63327 2.84344 2.05665 2.63668 2.63126 2.84871 2.05654 2.07198 2.07280 2.84585 2.64917 2.63809 2.65799 2.63022 2.84291 2.05794 2.64347 2.63120 2.85070 2.05700 2.71860 2.73370 2.77391 2.04981 2.05256 2.05237 2.83583 2.06930 2.07106 2.06676 2.07234 2.07131 2.06803 2.07304 2.07131 2.06870 2.06929 2.06884 2.07361 2.07111 2.07208 2.06779 2.07227 2.07242 2.06866 2.05790 2.05307 2.74959 2.65671 2.04675 2.31578 2.32792 1.66933 1.60980 1.66508 2.17337 2.10915 1.51312 1.96931 1.41824 1.54942 1.89204 1.93452 1.88969 1.90316 1.92986 1.91459 2.28000 2.29630 2.28335 1.86849 1.89342 1.98222 1.87093 1.92123 1.92350 2.10799 2.08964 2.08510 2.13296 2.05911 2.09110 2.07560 2.08170 2.12587 2.07036 2.13491 2.07789 2.05426 2.10668 2.12222 2.12528 2.07147 2.08643 1.86884 1.89116 2.01682 1.86552 1.90297 1.91246 2.14483 2.05848 2.07614 2.11332 2.06533 2.10446 2.06822 2.11330 2.10159 2.06631 2.13539 2.08148 2.05363 2.11575 2.11366 2.12784 2.07040 2.08487 1.87115 1.88964 1.98310 1.88367 1.91234 1.92085 2.10115 2.09624 2.08549 2.12146 2.06724 2.09440 2.07263 2.08680 2.12370 2.07037 2.13496 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2.06929 2.06884 2.07360 2.07110 2.07208 2.06779 2.07227 2.07242 2.06866 2.05791 2.05307 2.74949 2.65671 2.04711 2.31578 2.32792 1.66926 1.60982 1.66510 2.17341 2.10908 1.51305 1.96934 1.41823 1.54956 1.89208 1.93454 1.88967 1.90316 1.92985 1.91458 2.28006 2.29632 2.28336 1.86848 1.89342 1.98221 1.87093 1.92124 1.92351 2.10796 2.08966 2.08511 2.13295 2.05912 2.09109 2.07560 2.08170 2.12587 2.07035 2.13491 2.07789 2.05425 2.10668 2.12222 2.12527 2.07147 2.08643 1.86886 1.89115 2.01682 1.86553 1.90298 1.91244 2.14487 2.05845 2.07613 2.11329 2.06534 2.10448 2.06821 2.11332 2.10158 2.06631 2.13540 2.08148 2.05363 2.11575 2.11366 2.12784 2.07039 2.08488 1.87115 1.88965 1.98312 1.88365 1.91233 1.92085 2.10116 2.09622 2.08549 2.12147 2.06723 2.09440 2.07264 2.08681 2.12369 2.07037 2.13497 2.07783 2.05546 2.10748 2.12024 2.12315 2.07314 2.08689 2.33595 2.28406 1.97702 1.99315 2.08681 2.07310 2.04776 1.94754 2.04499 2.07815 2.07824 2.04355 1.95112 1.93279 1.92960 1.88033 1.88765 1.87992 1.94830 1.93957 1.93514 1.86790 1.87943 1.89064 1.94152 1.94529 1.94267 1.86875 1.87788 1.88439 1.94459 1.94350 1.93685 1.88846 1.87308 1.87425 1.94366 1.94096 1.93713 1.85995 1.89054 1.88873 1.94506 1.94437 1.94154 1.86803 1.88067 1.88075 1.91431 1.95763 1.90126 1.93060 1.87670 1.88106 2.07918 2.01311 1.94968 1.98235 1.93135 3.18231 3.91370 3.03092 3.15824 0.70244 -1.38578 2.79668 2.88443 0.79622 -1.30451 -1.42319 2.77178 0.67105 -0.86616 -2.41231 -2.95416 1.78288 1.25818 -0.28797 -0.07512 -1.76172 1.66568 -3.10604 -0.37327 1.34433 -2.06303 2.73753 0.00250 -1.74063 1.65574 3.05177 -1.53017 -3.04752 2.55943 1.04207 0.58148 -0.93588 1.03872 3.05250 -1.08558 -3.13670 -1.12292 1.02219 -1.03025 0.98353 3.12864 1.08799 3.09455 -1.03556 -0.99357 1.01299 -3.11713 -3.10935 -1.10278 1.05028 1.01545 3.04357 -1.10007 3.08588 -1.16919 0.97036 -1.09768 0.93044 3.06999 -0.26380 2.87070 0.06704 -3.06131 -0.34512 2.78243 0.80103 -2.37313 -1.29361 1.81542 2.92951 -0.24465 -0.04750 3.10131 3.12657 -0.00780 -3.09254 0.04557 0.01692 -3.12816 -3.13980 -0.00340 -0.00512 3.13128 -3.14102 0.00974 0.00590 -3.12652 0.99377 -1.07793 3.10157 -2.15317 2.05832 -0.04537 -0.00112 3.13210 -3.13351 -0.00029 -0.01239 3.13271 3.13765 -0.00043 1.04101 -1.04409 3.14024 -2.10928 2.08880 -0.01005 0.68385 -2.55162 -1.42130 1.62642 2.82567 -0.40980 -0.12069 3.00737 3.11568 -0.03944 -3.02807 0.10048 0.02345 -3.13119 -3.12976 -0.00108 0.02500 -3.12951 -3.13709 0.00625 0.01733 -3.12252 0.67782 -1.41909 2.78184 -2.47694 1.70934 -0.37292 -0.02182 3.10126 3.12153 -0.03858 0.00665 -3.12179 -3.11645 0.03830 2.56948 0.45931 -1.62758 -0.59126 -2.70144 1.49487 0.82662 -2.34166 -1.26570 1.84921 2.94888 -0.21939 -0.02938 3.12647 3.13874 0.01140 -3.10603 0.03199 0.00911 -3.13605 3.13571 -0.01647 -0.01969 3.11131 -3.14117 0.00811 0.01124 -3.12266 1.13285 -0.95102 -3.05485 -2.01965 2.17966 0.07584 0.01165 -3.12443 -3.12221 0.02489 -0.02035 3.12484 3.11569 -0.02231 1.23366 -0.85059 -2.95548 -1.90222 2.29672 0.19183 2.23035 -0.17532 -2.15458 0.26955 0.03690 -2.66565 2.76023 0.05768 3.12125 0.96871 -1.11220 1.93387 -0.21867 -2.29957 -0.77725 -2.92979 1.27249 2.90005 0.50736 -1.30970 2.58079 0.77204 -1.62066 0.36185 -2.79640 2.77957 -0.37867 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001652 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.887622e-08 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 R82 1 1 1 1 1 2 2 2 3 4 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 44 44 44 48 48 48 52 52 52 56 56 56 60 60 60 64 64 64 69 69 69 72 72 73 73 2 3 4 5 39 6 17 28 10 21 32 7 8 9 10 15 11 12 60 13 14 15 64 16 18 19 20 21 26 22 23 44 24 25 26 56 27 29 30 31 32 37 33 34 48 35 36 37 52 38 40 41 41 42 43 68 69 45 46 47 49 50 51 53 54 55 57 58 59 61 62 63 65 66 67 70 71 72 73 76 74 75 2.0211 1.7554 1.8262 1.7634 2.0283 1.4938 1.4862 1.4956 1.3437 1.3701 1.3455 1.0949 1.0972 1.5076 1.4032 1.3975 1.4082 1.3909 1.504 1.0891 1.3996 1.3916 1.5083 1.0887 1.0951 1.0974 1.5077 1.3986 1.3959 1.4021 1.3935 1.5047 1.0883 1.3953 1.3924 1.5075 1.0883 1.0964 1.0969 1.506 1.4019 1.396 1.4065 1.3919 1.5044 1.089 1.3989 1.3924 1.5085 1.0885 1.4386 1.4466 1.4679 1.0847 1.0862 1.0861 1.5007 1.095 1.096 1.0937 1.0966 1.0961 1.0944 1.097 1.0961 1.0947 1.095 1.0948 1.0973 1.096 1.0965 1.0942 1.0966 1.0967 1.0947 1.089 1.0864 1.455 1.4059 1.0831 1.2255 1.2319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0575|-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 A145 A146 A147 A148 A149 2 2 2 3 3 3 4 4 5 1 1 1 6 6 17 1 1 1 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 39 39 41 41 42 39 39 40 40 68 22 22 22 45 45 46 33 33 33 49 49 50 36 36 36 53 53 54 25 25 25 57 57 58 11 11 11 61 61 62 14 14 14 65 65 66 41 41 41 70 70 71 69 69 73 72 72 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 40 40 40 40 40 41 41 41 41 41 44 44 44 44 44 44 48 48 48 48 48 48 52 52 52 52 52 52 56 56 56 56 56 56 60 60 60 60 60 60 64 64 64 64 64 64 69 69 69 69 69 69 72 72 72 73 73 3 4 5 4 5 39 5 39 39 6 17 28 17 28 28 10 21 32 7 8 9 8 9 9 10 15 15 9 11 11 12 60 60 13 14 14 15 64 64 14 16 16 18 19 20 19 20 20 21 26 26 20 22 22 23 44 44 24 25 25 26 56 56 25 27 27 29 30 31 30 31 31 32 37 37 31 33 33 34 48 48 35 36 36 37 52 52 36 38 38 40 41 42 43 42 43 43 68 69 68 69 69 45 46 47 46 47 47 49 50 51 50 51 51 53 54 55 54 55 55 57 58 59 58 59 59 61 62 63 62 63 63 65 66 67 66 67 67 70 71 72 71 72 72 73 76 76 74 75 95.6455 92.2348 95.402 124.5249 120.8451 86.6953 112.8333 81.2594 88.7751 108.4059 110.84 108.2714 109.0431 110.5729 109.698 130.6342 131.5684 130.8265 107.0567 108.4853 113.5726 107.1964 110.0785 110.2084 120.779 119.7274 119.4676 122.2097 117.978 119.811 118.9231 119.2727 121.8035 118.6227 122.3212 119.0541 117.7002 120.7039 121.5942 121.7695 118.6866 119.5435 107.0769 108.3552 115.5552 106.8866 109.0323 109.5761 122.8896 117.9421 118.9541 121.0842 118.3347 120.5767 118.5004 121.0829 120.4125 118.3909 122.349 119.2601 117.6643 121.2233 121.1038 121.9165 118.625 119.4543 107.2088 108.2685 113.6234 107.9265 109.5691 110.0567 120.3871 120.1056 119.4899 121.5507 118.4439 120.0005 118.7531 119.565 121.6789 118.6236 122.3244 119.0505 117.7693 120.7495 121.4805 121.6474 118.7823 119.57 133.8388 130.871 113.2771 114.1972 119.5663 118.7783 117.3282 111.586 117.1695 119.07 119.0725 117.088 111.79 110.7418 110.5584 107.7346 108.1546 107.7106 111.6329 111.1266 110.8748 107.0225 107.6835 108.3256 111.2408 111.4572 111.3065 107.071 107.5944 107.9677 111.417 111.3546 110.9733 108.2008 107.3191 107.3862 111.3633 111.209 110.989 106.5672 108.32 108.2166 111.4434 111.4043 111.2421 107.0306 107.7546 107.7587 109.6847 112.1661 108.9336 110.6156 107.5236 107.7751 119.1299 115.3435 111.7121 113.5773 110.6603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A150 A151 A152 2 74 2 1 73 1 39 75 39 3 72 3 -1 -1 -2 182.3408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 224.2375 173.6642 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 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 3 3 3 4 4 4 5 5 5 6 6 17 17 28 28 2 4 5 39 2 3 5 39 2 3 4 39 3 3 4 4 5 5 1 1 1 17 17 17 28 28 28 1 1 1 6 6 6 28 28 28 1 1 1 6 6 6 17 17 17 1 1 1 1 1 1 2 2 7 7 8 8 6 6 15 15 6 6 10 10 3 3 9 9 10 10 60 60 10 10 10 12 12 12 11 11 13 13 12 12 64 64 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 44 44 21 21 21 23 23 23 22 22 24 24 23 23 56 56 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 48 48 32 32 32 34 34 34 33 33 35 35 34 34 52 52 34 34 34 37 37 37 1 1 1 1 42 42 43 43 39 39 39 40 40 40 68 68 68 41 41 70 70 71 71 69 69 76 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 2 2 2 2 2 2 2 2 2 3 3 4 4 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 40 40 40 40 41 41 41 41 41 41 41 41 41 69 69 69 69 69 69 72 72 72 2 2 2 2 2 2 2 2 2 39 39 39 39 39 39 3 3 3 3 4 4 4 4 5 5 5 5 39 39 39 39 39 39 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 28 28 28 28 28 28 28 28 28 10 10 21 21 32 32 9 9 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 12 12 12 12 60 60 60 60 60 60 14 14 14 14 15 15 15 15 64 64 64 64 64 64 20 20 20 20 20 20 21 21 21 21 26 26 26 26 22 22 22 22 23 23 23 23 44 44 44 44 44 44 25 25 25 25 26 26 26 26 56 56 56 56 56 56 31 31 31 31 31 31 32 32 32 32 37 37 37 37 33 33 33 33 34 34 34 34 48 48 48 48 48 48 36 36 36 36 37 37 37 37 52 52 52 52 52 52 40 40 41 41 41 41 41 41 69 69 69 69 69 69 69 69 69 72 72 72 72 72 72 73 73 73 6 17 28 6 17 28 6 17 28 40 41 40 41 40 41 10 10 10 10 21 21 21 21 32 32 32 32 40 41 40 41 40 41 7 8 9 7 8 9 7 8 9 18 19 20 18 19 20 18 19 20 29 30 31 29 30 31 29 30 31 9 11 20 22 31 33 10 15 10 15 10 15 3 11 3 11 14 16 14 16 12 60 12 60 13 14 13 14 61 62 63 61 62 63 15 64 15 64 9 16 9 16 65 66 67 65 66 67 21 26 21 26 21 26 4 22 4 22 25 27 25 27 23 44 23 44 24 25 24 25 45 46 47 45 46 47 26 56 26 56 20 27 20 27 57 58 59 57 58 59 32 37 32 37 32 37 5 33 5 33 36 38 36 38 34 48 34 48 35 36 35 36 49 50 51 49 50 51 37 52 37 52 31 38 31 38 53 54 55 53 54 55 42 43 68 69 68 69 68 69 70 71 72 70 71 72 70 71 72 73 76 73 76 73 76 74 75 74 40.2511 -79.3933 160.2429 165.268 45.6236 -74.7402 -81.5427 158.8129 38.4491 -49.6291 -138.2133 -169.2644 102.1514 72.0847 -16.4995 -4.3127 -100.9489 95.4298 -177.9769 -21.3939 77.021 -118.2084 156.8518 0.1489 -99.7298 94.8705 174.8546 -87.6763 -174.617 146.6438 59.703 33.3162 -53.6246 59.5153 174.8969 -62.1977 -179.7203 -64.3387 58.5667 -59.0284 56.3532 179.2586 62.3336 177.3003 -59.3362 -56.9283 58.0384 -178.5981 -178.1548 -63.1882 60.1753 58.1788 174.3826 -63.0312 176.8043 -66.9919 55.5943 -62.8948 53.309 175.8952 -15.1078 164.4848 3.8489 -175.3941 -19.7846 159.4089 45.8925 -135.9725 -74.1219 104.0132 167.8455 -14.0194 -2.721 177.6937 179.1392 -0.4462 -177.1908 2.6103 0.9689 -179.2301 -179.8972 -0.1952 -0.2945 179.4075 -179.9675 0.5588 0.3384 -179.1354 56.9413 -61.758 177.7095 -123.3656 117.9351 -2.5974 -0.0642 179.4549 -179.5358 -0.0166 -0.7102 179.4904 179.7751 -0.0243 59.6428 -59.8249 179.9197 -120.857 119.6753 -0.5801 39.1829 -146.1977 -81.432 93.1873 161.9013 -23.4794 -6.9188 172.3072 178.5137 -2.2602 -173.4928 5.759 1.3441 -179.404 -179.3215 -0.0605 1.4315 -179.3075 -179.7411 0.3597 0.9928 -178.9065 38.8146 -81.3295 159.3661 -141.9384 97.9175 -21.3869 -1.2517 177.6874 178.8499 -2.211 0.3816 -178.8642 -178.5588 2.1953 147.2288 26.3243 -93.2452 -33.8686 -154.7731 85.6574 47.359 -134.1659 -72.5212 105.9538 168.9541 -12.5708 -1.6754 179.1435 179.8401 0.6591 -177.9679 1.8293 0.5208 -179.6819 179.6592 -0.9535 -1.1344 178.2528 -179.9745 0.4665 0.6518 -178.9072 64.9026 -54.4949 -175.0328 -115.7287 124.8738 4.3359 0.6708 -179.0157 -178.8864 1.4271 -1.1694 179.0349 178.5147 -1.281 70.6982 -48.7201 -169.3217 -108.9766 131.6051 11.0035 127.7836 -10.0515 -123.4502 15.4448 2.1172 -152.7273 158.1519 3.3074 178.8399 55.5044 -63.7214 110.8098 -12.5257 -131.7515 -44.5257 -167.8613 72.913 166.1701 29.0696 -75.0298 147.8697 44.2429 -92.8576 20.7388 -160.2157 159.2725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 7 Grimme-D2 -0.0793892358 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:52,56,64,48,44,60,34,23,12,37,26,15,28,17,6,36,25,14,33,22,11,31,20,9,32,21,10,2,5,4,3;69,40,41,72,39;73,74,75;1/E:(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)(29,30,31);;(2,3);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29-1,30-1,31-1;;1.2,2.1,3.1;/rA:76Al5N4OOOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHOC2O1O1H/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;s39s40;s40;s40;s22;s44;s44;s44;s33;s48;s48;s48;s36;s52;s52;s52;s25;s56;s56;s56;s11;s60;s60;s60;s14;s64;s64;s64;s41;s41;s69;s69;s69;;s73;s73;s72;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0974849 0.0832228 0.0675171 -19.25455 -19.24900 -19.24720 -14.49537 -10.47299 -10.37040 -10.36388 -10.34601 -10.34438 -10.34377 -10.34153 -10.33058 -10.32982 -10.32943 -10.29683 -10.29577 -10.29566 -10.29353 -10.29342 -10.29302 -10.29293 -10.29226 -10.29187 -10.28839 -10.28793 -10.28780 -10.28578 -10.28554 -10.28509 -10.28009 -10.27992 -10.27991 -10.27963 -10.27912 -10.27778 -4.24180 -2.78241 -2.78160 -2.78126 -1.24473 -1.21387 -1.19926 -1.12042 -1.11319 -1.10703 -1.10254 -1.05192 -0.94839 -0.94779 -0.94574 -0.88208 -0.88126 -0.86690 -0.86239 -0.86165 -0.85248 -0.84543 -0.79821 -0.79745 -0.78141 -0.77784 -0.77097 -0.77042 -0.75844 -0.75626 -0.75512 -0.72219 -0.71531 -0.67587 -0.67237 -0.67181 -0.65525 -0.65215 -0.65066 -0.63287 -0.63103 -0.61976 -0.59663 -0.59313 -0.59181 -0.58759 -0.58540 -0.58433 -0.58053 -0.57624 -0.57442 -0.55386 -0.55372 -0.55087 -0.54596 -0.54062 -0.51738 -0.51427 -0.51369 -0.50913 -0.50711 -0.50606 -0.50300 -0.49396 -0.49291 -0.49216 -0.48991 -0.48841 -0.48766 -0.48601 -0.48525 -0.47887 -0.47449 -0.47141 -0.47111 -0.47056 -0.46830 -0.46806 -0.45881 -0.45472 -0.45058 -0.45024 -0.44884 -0.44570 -0.44471 -0.43080 -0.42939 -0.42901 -0.42051 -0.41945 -0.41608 -0.41515 -0.41278 -0.40654 -0.40373 -0.40047 -0.39653 -0.39271 -0.39134 -0.36794 -0.36680 -0.35359 -0.34135 -0.31672 -0.30609 -0.30525 -0.27324 -0.27292 -0.27024 0.06669 0.08054 0.08117 0.08849 0.08925 0.09310 0.12866 0.13838 0.14450 0.15166 0.16145 0.17446 0.17771 0.18587 0.19278 0.19653 0.19982 0.20207 0.20998 0.21479 0.21637 0.22032 0.22091 0.22254 0.22563 0.22881 0.23017 0.23435 0.23723 0.24177 0.24338 0.24598 0.24819 0.25212 0.25755 0.25860 0.26020 0.26183 0.26587 0.26757 0.27329 0.27561 0.27699 0.27961 0.28291 0.28475 0.29249 0.29487 0.29599 0.29875 0.30095 0.30895 0.31418 0.32006 0.32495 0.32906 0.33322 0.33444 0.33975 0.34479 0.34884 0.35132 0.35438 0.36182 0.36458 0.36781 0.36980 0.37550 0.37683 0.38688 0.39428 0.40486 0.41709 0.41943 0.44191 0.44442 0.45211 0.45485 0.45879 0.46258 0.46754 0.47204 0.47598 0.47790 0.48387 0.48865 0.49035 0.49621 0.51686 0.52327 0.53174 0.55799 0.56578 0.57048 0.57127 0.58099 0.59198 0.59942 0.60257 0.60761 0.60856 0.61395 0.61943 0.62695 0.63263 0.63325 0.63891 0.64443 0.65163 0.65270 0.65565 0.65641 0.65804 0.65993 0.66501 0.66592 0.66839 0.66988 0.67604 0.67758 0.68937 0.69171 0.69460 0.69883 0.70211 0.70737 0.70894 0.71503 0.72045 0.72913 0.73227 0.73440 0.73782 0.74319 0.75090 0.75366 0.75575 0.76461 0.76734 0.77223 0.78306 0.78635 0.79052 0.79771 0.80022 0.80375 0.80984 0.81244 0.82242 0.82767 0.83126 0.83619 0.83900 0.84240 0.84815 0.85164 0.85471 0.86504 0.86719 0.86980 0.87015 0.87358 0.87728 0.87892 0.88985 0.89032 0.89247 0.89869 0.90319 0.91070 0.91759 0.91929 0.92556 0.92644 0.93001 0.93186 0.94034 0.94800 0.95096 0.95180 0.95331 0.95567 0.95999 0.96777 0.97358 0.97508 0.98560 0.98921 0.99251 0.99458 0.99753 1.00457 1.01033 1.01097 1.01826 1.01969 1.02033 1.02469 1.02725 1.02903 1.03979 1.04108 1.04924 1.05147 1.05681 1.06181 1.06447 1.06642 1.06877 1.07376 1.07527 1.08017 1.08636 1.09510 1.10034 1.10580 1.10866 1.11043 1.11572 1.12256 1.12627 1.14231 1.14792 1.16198 1.16554 1.17205 1.17651 1.18098 1.18585 1.18971 1.19762 1.20529 1.20916 1.21832 1.21976 1.22855 1.23361 1.23965 1.25142 1.25826 1.26684 1.27224 1.28283 1.28790 1.29659 1.30036 1.30775 1.31205 1.31774 1.32053 1.33707 1.34283 1.34743 1.35236 1.36143 1.36225 1.37017 1.37593 1.37873 1.38556 1.40309 1.40879 1.42846 1.43906 1.44510 1.45141 1.45408 1.46055 1.46986 1.47740 1.47903 1.48396 1.48975 1.49126 1.49378 1.49933 1.50776 1.51284 1.51959 1.53099 1.53657 1.54083 1.55404 1.55870 1.56221 1.57051 1.58127 1.58799 1.59041 1.59301 1.60278 1.60868 1.62599 1.63593 1.64335 1.64458 1.64915 1.66691 1.67609 1.70490 1.71725 1.74536 1.74769 1.75821 1.76443 1.77285 1.78619 1.79063 1.81959 1.84331 1.84795 1.85514 1.85566 1.85926 1.86602 1.86942 1.87277 1.87935 1.88902 1.89524 1.89922 1.90381 1.90960 1.92094 1.92403 1.93563 1.94104 1.94616 1.95104 1.95859 1.96008 1.96276 1.96703 1.97133 1.97315 1.97424 1.97613 1.97723 1.98254 1.98643 1.98918 1.99486 1.99745 2.00275 2.00605 2.00964 2.01280 2.02092 2.03104 2.03787 2.04771 2.05315 2.06928 2.07123 2.07619 2.09082 2.10233 2.10376 2.11062 2.11824 2.11940 2.12279 2.13024 2.13136 2.13624 2.14261 2.14878 2.15661 2.16532 2.17255 2.18438 2.19052 2.19470 2.20204 2.21079 2.21624 2.22188 2.22447 2.23229 2.23967 2.25948 2.26187 2.26662 2.27271 2.28299 2.28597 2.28860 2.29170 2.30056 2.30597 2.31729 2.32313 2.32929 2.34065 2.34732 2.35920 2.36909 2.37063 2.37652 2.38172 2.38898 2.39232 2.40007 2.40953 2.41176 2.41311 2.41581 2.41983 2.42756 2.43022 2.43661 2.43841 2.44334 2.45256 2.45851 2.46591 2.46945 2.47358 2.48222 2.48289 2.48490 2.49163 2.49420 2.49744 2.50849 2.51031 2.51229 2.51715 2.53328 2.53904 2.55330 2.55661 2.58536 2.60485 2.63571 2.64059 2.64674 2.68130 2.69281 2.70035 2.71658 2.72925 2.73582 2.74821 2.76484 2.77304 2.77899 2.78875 2.79424 2.80122 2.82342 2.83381 2.84010 2.84361 2.89737 2.89915 2.90645 2.91693 2.92286 2.92977 2.94316 2.96013 2.96520 2.98357 2.99467 2.99680 3.00204 3.01230 3.02952 3.03570 3.04248 3.04556 3.07479 3.08987 3.09593 3.10951 3.11869 3.12542 3.20285 3.20988 3.21983 3.27006 3.32000 3.33998 3.34397 3.54608 3.54749 3.55051 3.97846 4.06729 4.16626 4.22386 4.22613 4.22889 4.23676 4.23867 4.24445 4.26395 4.27685 4.30234 4.32594 4.33630 4.35306 4.36450 4.36680 4.38592 4.39478 4.39623 4.43682 4.46507 4.47295 4.52185 4.54829 4.56134 4.56583 4.57513 4.58537 4.59177 4.63734 4.66200 4.70013 4.70700 4.77366 4.83092 4.95139 4.96366 5.00592 2.1763 0.5964 -0.7745 2.3858 -227.0549 -211.3574 -210.4829 17.0679 -26.4751 4.6078 -10.7565 4.9410 5.8155 17.0679 -26.4751 4.6078 -1311.3802 -7406.8075 878.5414 -357.0921 -2615.1588 249.8070 -279.0079 -2428.7106 487.2622 -231.8595 -13202.8230 -177311.5641 -10918.0542 -15661.2006 502.0616 -16098.9420 14280.7037 -134.3589 10871.2407 -33724.5587 -3479.5015 -31015.7387 3275.8709 -1731.3829 -3524.5163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:52,56,64,48,44,60,34,23,12,37,26,15,28,17,6,36,25,14,33,22,11,31,20,9,32,21,10,2,5,4,3;40,69,41,73,74,75,39,72;1/E:(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)(29,30,31);(5,6);/CRV:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29-1,30-1,31-1;4.3,5.1,6.1,8.3;/rA:76Al5N4OOOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHO3C3O1O1H/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;s39s40;s40;s40;s22;s44;s44;s44;s33;s48;s48;s48;s36;s52;s52;s52;s25;s56;s56;s56;s11;s60;s60;s60;s14;s64;s64;s64;s41;s41;s69;s69;s69;s72;s73;s73;s72;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0975373 0.0858244 0.0687406 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= 643 643 643 649 649 MxSgAt= 76 MxSgA2= 76. 6-31G(d) (6D, 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 -0.0811065009 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0798940051 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0794074371 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0779195925 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0788799980 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0793572451 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0800154508 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0799011019 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0800658195 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0803338077 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0802262576 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0802661070 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0803246501 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0803620613 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0803871036 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804023951 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804106083 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804298518 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804716699 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804389676 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804334116 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804368863 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804537551 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804580103 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804642858 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804630295 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804615968 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0806245516 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804464090 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804066559 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0803177630 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0803530517 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0803638147 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0803764913 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0803763722 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0803865337 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0803907427 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0803920230 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0805875981 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0803839530 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804271828 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804296315 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804278868 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804250534 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804235860 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0806293793 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804452155 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0804827321 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0805170614 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0805034159 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0805067609 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0805031892 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0805037213 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0805018844 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0807243147 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0805971348 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0806307705 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0805905915 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0806031973 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0805966630 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0805962318 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0805969686 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0808348208 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0808065835 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0807754913 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0807690751 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0807649206 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0807650970 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0807614249 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0807611655 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0807605453 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0810059263 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0810198756 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0810256013 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0809832891 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0809077504 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0808946085 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0808740022 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0808735016 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0808791905 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0808846354 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0808929810 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0809025276 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0809080699 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Butanone 18.246000 1.901089 6-31G(d) (6D, 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 -0.0809104249 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= 676 RedAO= T EigKep= 2.85D-04 NBF= 676 NBsUse= 676 1.00D-06 EigRej= -1.00D+00 NBFU= 676 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= 639 648 648 648 649 MxSgAt= 76 MxSgA2= 76. 1 Closed 1 1 1 -2025.96555551036 -2026.20458706187 -0.239031551507 -2026.37597268443 -0.171385622561 -2026.45345437007 -0.077481685640 -2026.45671631015 -0.003261940084 -2026.45679609075 -0.000079780596 -2026.45681208290 -0.000015992148 -2026.45681378574 -0.000001702849 -2026.45681412190 -0.000000336158 -2026.45681417133 -0.000000049425 -2026.45681418035 -0.000000009027 -2026.45681418202 -0.000000001661 -2026.45681418236 -0.000000000340 -2026.45681418215 0.000000000208 -2026.45681418 14 2.009564004726e+03 -1.529086514872e+04 5.977106160293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1401798 IEndB= 1401798 NGot= 2684354560 MDV= 2683427055 LenX= 2683427055 LenY= 2682969403 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. 8.56224977e-01 2.34638051e-01 -3.04714098e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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 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 1 1 8 6 8 8 1 -0.003379207 -0.001674283 0.004332526 0.002247455 0.003710457 0.001394342 0.001486418 0.002112899 -0.002420985 0.005010603 -0.004103258 -0.012178689 0.002706791 -0.000459228 -0.001538398 -0.001215175 -0.003049830 -0.001963404 0.000407120 0.000652925 -0.000334440 -0.000499789 0.001146312 0.000842357 -0.000728421 0.001707150 0.001025201 -0.000705828 -0.002061359 -0.002202705 0.000431855 -0.000158454 0.000058183 0.000555047 -0.000106976 0.000060892 0.001037272 -0.000308606 0.000502892 0.000932280 0.000595167 0.001137275 -0.001178190 0.000021332 -0.000240580 -0.000652695 0.000906352 0.000616214 0.001316420 -0.002599405 -0.001628046 0.001150238 0.000718770 0.000496446 -0.000955053 0.000479597 0.000984480 0.000626808 0.002302072 0.001582058 -0.008372067 -0.001238928 0.005023473 0.003347818 0.003361251 -0.002853866 -0.002461686 0.000281199 0.003842303 -0.000293092 -0.001214859 -0.000548440 -0.001513766 -0.004376982 -0.001944815 0.002006262 0.002732541 -0.000730164 -0.000300506 0.000266672 0.001269293 -0.001188133 0.000317998 0.000319786 0.000014128 -0.000684276 -0.000861768 -0.000142591 0.000046513 0.001159097 -0.001014676 -0.000026896 0.000954694 0.000650755 0.000316168 -0.000003913 0.000202521 -0.002140561 0.000272812 -0.000510296 0.001233790 -0.000391319 0.000293217 0.000660339 -0.000967353 -0.000326333 0.001822415 -0.001288753 0.000126187 -0.000943916 0.001128165 -0.000755328 0.000194097 0.000963528 -0.001834840 0.001528731 0.005376542 0.000056809 -0.002591407 -0.000925189 0.004398298 0.003875332 -0.004414823 0.000768579 -0.000326227 0.000346770 -0.000557130 0.001480207 0.000059278 0.000728486 -0.000584572 0.001197930 0.001061306 -0.000034138 -0.000524590 -0.000634387 0.000379192 -0.001419792 -0.000980215 -0.000964421 -0.000248239 -0.000078841 -0.000015643 0.001009242 -0.000174117 -0.000782836 -0.001372425 0.001349378 0.000042641 0.000461235 0.000092474 0.001002035 -0.001134385 0.000462690 -0.001149922 0.000226000 -0.000972610 0.000228540 -0.000915096 0.000492873 0.001285271 -0.000300510 -0.000736978 0.000284326 0.001145048 0.000604616 0.000884747 -0.000034530 0.000373061 0.000287563 0.001157923 -0.000361675 -0.001456770 0.000096523 -0.001253668 0.000353431 -0.000115876 -0.000678227 0.000525596 0.000129662 0.000500667 0.000092920 -0.001335161 -0.000493871 -0.001276977 -0.000037445 0.001326163 -0.000409230 0.000381739 -0.000541533 -0.000607213 -0.000886538 0.001238003 0.000703141 0.000045702 0.000454168 -0.000683775 0.001135275 -0.000785090 0.001052471 0.000698173 -0.001139478 -0.002063729 0.000363439 -0.004443908 -0.003919123 0.005536780 -0.000632979 0.001790602 -0.001170848 0.000430928 0.001767708 -0.001020190 0.007247345 -0.009290051 0.002617386 -0.004249623 0.000277345 -0.004600756 0.008878977 0.010805328 -0.021528477 -0.008101272 -0.006390381 0.026265918 -0.000170740 0.003461088 -0.002134078 0.026265918 0.003260452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2026.42161800925 -2026.42161905506 -0.000001045816 -2026.42161910269 -0.000000047628 -2026.42161917076 -0.000000068068 -2026.42161917206 -0.000000001302 -2026.42161917235 -0.000000000290 -2026.42161917226 0.000000000090 -2026.42161917 7 2.009371847321e+03 -1.540585713857e+04 6.034201909165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1401798 IEndB= 1401798 NGot= 2684354560 MDV= 2683427055 LenX= 2683427055 LenY= 2682969403 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) PT409616.700S 2016-01-15T02:48:39.000+01:00 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 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 H H O C O O H 1.080287 -0.553961 -0.687391 -0.723827 -0.703719 -0.227769 0.229881 0.201510 0.044420 0.340004 0.068279 -0.300724 0.172755 0.132709 -0.317456 0.178195 -0.223355 0.230887 0.199721 0.046694 0.331352 0.080503 -0.307294 0.173241 0.132346 -0.309053 0.178296 -0.227042 0.226639 0.200342 0.047981 0.326325 0.078664 -0.303880 0.173346 0.133085 -0.316448 0.179652 -0.474126 -0.151582 0.009456 0.236306 0.237259 -0.597067 0.190626 0.188010 0.185794 -0.583261 0.193889 0.190516 0.183750 -0.590638 0.189757 0.186734 0.185811 -0.590386 0.185765 0.186520 0.190477 -0.571523 0.186879 0.189541 0.179526 -0.591176 0.188424 0.187487 0.185837 0.240485 -0.062461 0.197388 0.186969 -0.716160 0.801523 -0.410701 -0.412478 0.481636 0.00000 -19.25392 -19.21268 -19.21240 -14.50417 -10.42862 -10.38743 -10.37519 -10.37376 -10.35710 -10.34720 -10.34622 -10.33692 -10.33497 -10.33072 -10.30811 -10.30319 -10.30031 -10.29933 -10.29771 -10.29542 -10.29534 -10.29519 -10.29460 -10.29339 -10.29103 -10.29065 -10.28978 -10.28797 -10.28723 -10.28372 -10.28260 -10.28166 -10.28160 -10.28072 -10.28026 -4.25447 -2.79491 -2.79442 -2.79385 -1.24761 -1.22362 -1.13617 -1.11320 -1.11022 -1.10712 -1.06093 -1.05840 -0.95632 -0.94896 -0.94721 -0.88761 -0.88344 -0.88206 -0.87092 -0.86587 -0.86283 -0.85495 -0.80614 -0.80279 -0.79969 -0.78046 -0.77393 -0.77180 -0.77012 -0.75942 -0.75657 -0.73709 -0.72621 -0.71596 -0.68288 -0.67620 -0.67435 -0.66936 -0.65575 -0.65365 -0.64915 -0.63045 -0.60720 -0.60031 -0.59430 -0.59291 -0.58891 -0.58223 -0.57725 -0.57577 -0.55852 -0.55467 -0.55397 -0.53851 -0.52640 -0.51978 -0.51664 -0.51487 -0.51185 -0.50983 -0.50878 -0.49973 -0.49650 -0.49457 -0.49368 -0.49205 -0.49064 -0.48882 -0.48831 -0.48743 -0.48697 -0.48004 -0.47692 -0.47341 -0.47320 -0.47155 -0.47021 -0.46859 -0.46694 -0.46075 -0.45585 -0.45359 -0.45087 -0.44710 -0.44685 -0.43843 -0.42699 -0.42347 -0.42157 -0.41829 -0.41552 -0.41356 -0.40932 -0.40875 -0.40322 -0.39858 -0.39573 -0.38634 -0.37087 -0.35933 -0.35258 -0.33127 -0.32120 -0.31962 -0.30864 -0.30711 -0.28778 -0.27595 -0.27410 0.06236 0.07535 0.07874 0.08180 0.08672 0.08955 0.11707 0.13290 0.15211 0.16568 0.17036 0.17900 0.17952 0.18771 0.19459 0.19636 0.19993 0.20728 0.21165 0.21491 0.21680 0.21923 0.22128 0.22470 0.22744 0.22805 0.23293 0.23413 0.23912 0.24023 0.24384 0.24490 0.24619 0.25333 0.25407 0.25626 0.25881 0.26209 0.26493 0.26865 0.27296 0.27354 0.27572 0.28074 0.28956 0.29040 0.29325 0.29520 0.29597 0.30125 0.30869 0.31291 0.31806 0.32286 0.32585 0.33065 0.33188 0.33557 0.33805 0.34335 0.34682 0.35150 0.35799 0.36010 0.36215 0.36295 0.36734 0.37413 0.38285 0.38573 0.39921 0.40658 0.41305 0.42635 0.43787 0.44587 0.44861 0.45278 0.45715 0.45968 0.46390 0.46578 0.46964 0.47506 0.48003 0.48535 0.49367 0.50583 0.51188 0.51828 0.53668 0.55913 0.56319 0.56533 0.57257 0.58316 0.58867 0.59800 0.60375 0.60485 0.60951 0.61206 0.61808 0.62770 0.63212 0.63235 0.63551 0.63981 0.64498 0.64952 0.65216 0.65291 0.65429 0.65867 0.66179 0.66452 0.66772 0.67147 0.67317 0.67936 0.68383 0.68630 0.69577 0.70037 0.70191 0.70352 0.70585 0.70715 0.71286 0.71740 0.72407 0.72711 0.73070 0.73210 0.74713 0.75028 0.75173 0.76096 0.76385 0.76589 0.77210 0.78274 0.78868 0.79256 0.79600 0.80020 0.80265 0.80554 0.81135 0.82032 0.82642 0.82930 0.83477 0.84038 0.84403 0.84871 0.85106 0.86140 0.86410 0.86811 0.86897 0.87351 0.88180 0.88380 0.88800 0.89023 0.89091 0.89779 0.90506 0.90880 0.91091 0.92054 0.92391 0.92639 0.93205 0.93971 0.94075 0.94816 0.94911 0.95102 0.95432 0.95844 0.96183 0.97096 0.97454 0.97997 0.98440 0.98888 0.99101 0.99238 0.99949 1.00397 1.00585 1.00842 1.01311 1.01767 1.01809 1.02327 1.02517 1.03325 1.03358 1.04286 1.04799 1.05080 1.05427 1.05668 1.06291 1.06465 1.06671 1.07118 1.07550 1.08436 1.08659 1.09432 1.10293 1.10498 1.10956 1.11392 1.11644 1.12383 1.13587 1.14147 1.15323 1.15432 1.16899 1.17247 1.17777 1.18452 1.19354 1.20122 1.20685 1.21457 1.21662 1.22155 1.23008 1.23411 1.23693 1.24562 1.25433 1.26547 1.27090 1.27739 1.28727 1.29196 1.29384 1.29879 1.31351 1.31955 1.32304 1.32859 1.33648 1.33743 1.34859 1.35428 1.36071 1.36784 1.37573 1.37730 1.39182 1.40426 1.41844 1.42207 1.43986 1.44318 1.44766 1.45343 1.45994 1.46133 1.47492 1.47983 1.48399 1.48842 1.49176 1.49454 1.50126 1.50433 1.50829 1.52084 1.53282 1.55467 1.55609 1.56217 1.56840 1.57521 1.58245 1.58781 1.59829 1.60532 1.61165 1.62399 1.63829 1.64006 1.64438 1.64616 1.66115 1.68838 1.69571 1.70456 1.71484 1.73980 1.74822 1.75179 1.76675 1.77723 1.78907 1.79888 1.81920 1.83909 1.84843 1.85636 1.85689 1.86105 1.86486 1.87245 1.87455 1.88527 1.89494 1.89891 1.90330 1.91430 1.91611 1.92018 1.93094 1.93293 1.93782 1.94465 1.94526 1.95245 1.95398 1.95719 1.96355 1.96693 1.96745 1.96988 1.97237 1.97388 1.98043 1.98335 1.98497 1.98677 1.99034 1.99374 2.00075 2.00394 2.00556 2.00761 2.01406 2.02428 2.03299 2.03704 2.04070 2.04794 2.05452 2.06563 2.07118 2.07791 2.09377 2.09532 2.10272 2.10506 2.11135 2.11727 2.12226 2.12565 2.13598 2.14473 2.15013 2.15317 2.16220 2.16749 2.17844 2.18505 2.19131 2.20000 2.20813 2.21922 2.22956 2.23252 2.24584 2.24936 2.25747 2.26155 2.27175 2.27596 2.28414 2.29523 2.29889 2.30242 2.31100 2.31921 2.32153 2.33245 2.34577 2.35234 2.35844 2.36635 2.36725 2.37598 2.38217 2.38514 2.39170 2.39612 2.40148 2.40519 2.40848 2.41484 2.41855 2.41970 2.42511 2.43104 2.43521 2.43742 2.44394 2.45001 2.45721 2.46968 2.47142 2.47382 2.47714 2.48197 2.48663 2.49219 2.50220 2.50262 2.50632 2.50718 2.51660 2.53602 2.53806 2.54957 2.57308 2.61681 2.62171 2.63020 2.64429 2.65662 2.67821 2.68129 2.68870 2.70250 2.72469 2.73146 2.75616 2.76407 2.77279 2.78139 2.78309 2.78879 2.79165 2.79761 2.82815 2.83136 2.83482 2.83936 2.84385 2.88489 2.89172 2.90461 2.91567 2.92522 2.93540 2.94167 2.95234 2.96374 2.97751 2.98676 2.99202 2.99944 3.01192 3.02140 3.03524 3.03692 3.06469 3.08305 3.09499 3.11971 3.12801 3.18480 3.19877 3.21376 3.24102 3.28518 3.30100 3.32087 3.33120 3.53858 3.53927 3.54473 4.06337 4.10870 4.21761 4.22239 4.22410 4.23301 4.23507 4.23959 4.25283 4.26547 4.28192 4.29863 4.32335 4.33331 4.35728 4.36356 4.36463 4.38141 4.39071 4.40247 4.45457 4.47334 4.48585 4.50134 4.50660 4.54753 4.55864 4.57219 4.57976 4.58113 4.59688 4.65073 4.68573 4.69783 4.73625 4.85577 4.95274 4.95587 5.01127 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 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 H H O C O O H 1.105008 -0.561485 -0.685138 -0.801981 -0.715095 -0.230125 0.235738 0.208446 0.043433 0.341045 0.070690 -0.298629 0.175422 0.132857 -0.314891 0.181879 -0.229903 0.240316 0.210461 0.066711 0.337514 0.108666 -0.305637 0.180838 0.141500 -0.308341 0.185919 -0.246857 0.246913 0.205273 0.056645 0.324942 0.076268 -0.301037 0.175318 0.134381 -0.314890 0.181828 -0.471204 -0.143091 0.002773 0.250084 0.250109 -0.610630 0.188855 0.198584 0.195207 -0.585537 0.194644 0.191448 0.185541 -0.591116 0.191313 0.186497 0.186241 -0.590073 0.188743 0.189061 0.195574 -0.572710 0.188128 0.190467 0.181362 -0.591492 0.188928 0.188666 0.186706 0.263438 -0.094217 0.249406 0.240871 -0.589932 0.745036 -0.592555 -0.605909 0.566781 0.00000 3.14178077e+00 -6.57150346e-01 8.31747586e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 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0.000003128 -0.000002955 -0.000006219 0.000002809 -0.000001329 -0.000004556 0.000002577 -0.000001948 -0.000006903 0.000007183 -0.000002726 -0.000004172 0.000003969 -0.000003573 -0.000007368 0.000006619 0.000002173 0.000001300 -0.000002354 -0.000001355 -0.000006744 -0.000001435 -0.000002289 -0.000008609 -0.000000629 0.000000827 -0.000006970 -0.000001159 -0.000019968 -0.000019870 0.000002162 0.000013717 0.000008972 -0.000015603 -0.000004845 -0.000003063 -0.000000905 0.000002727 -0.000004706 -0.000013619 -0.000001283 -0.000016748 -0.000014503 0.000005686 0.000000162 -0.000006990 -0.000000959 -0.000009983 -0.000004619 0.000002846 -0.000002967 0.000000156 -0.000001017 0.000001844 0.000000283 -0.000003050 -0.000003932 0.000002379 0.000007770 -0.000006707 0.000003322 -0.000018768 0.000018220 0.000012717 -0.000000152 0.000005910 0.000000904 0.000000045 0.000004217 0.000005440 -0.000000736 0.000007332 0.000010618 -0.000002878 0.000000636 0.000013119 -0.000001662 0.000006204 0.000005206 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