Gaussian 09 GINC-KIMIK2160 JGONZALEZ Dimer EM64L-G09RevD.01 8-Feb-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) 938.5910760000008 0 1 AuxInfo=1/0/N:64,52,56,60,48,44,12,34,23,15,37,26,6,28,17,14,36,25,11,33,22,9,31,20,10,32,21,2,3,5,4;126,127,128,103,105,107,102,104,106,99,100,101,81,82,83,108,110,112,96,97,98,89,92,95,84,85,86,77,78,79,80;69,40,41,72,39;73,74,75;1;76/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(30,31);(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:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31-1;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;4-1;1.2,2.1,3.1;;/rA:138Al5N4O3OOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHOC2O1O1Al5N4OOOCCCC3C3C3HHC3HHC3HHC3C3C3C3C3C3C3C3CC3CC3CC3HC3HC3HHHHHHHHHHHHHCCCHHHHHHHHHH/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;s76;s76;s76;s76;s77;s77;s77;s78;s79;s80;s81;s81;s81s84;s82;s82;s82s85;s83;s83;s83s86;s84;s85;s86;s89;s92;s95;s96;s96;s97;s97;s98;s98;s99s102;s99;s100s104;s100;s101s106;s101;s102;s103;s103;s103;s104;s105;s105;s105;s106;s107;s107;s107;s108;s110;s112;s126;s126;s126;s127;s127;s127;s128;s128;s128;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26432.inp" -scrdir="/scratch/" chk=Scan17.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 0.0600 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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 27 14 16 16 16 12 12 12 12 12 12 1 1 12 1 1 12 1 1 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 12 1 12 1 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 1 1 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 26.9815413 14.0030740 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 5 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 1 1 1 1 1 2 2 2 3 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 76 76 76 77 77 77 78 79 80 81 81 81 82 82 82 83 83 83 84 84 85 85 86 86 89 92 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 103 104 104 105 105 105 106 106 107 107 107 108 110 112 126 126 126 127 127 127 128 128 128 2 3 4 5 39 6 17 28 10 138 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 89 96 92 97 95 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 108 114 115 116 117 110 118 119 120 121 112 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 2.0335 1.9453 1.749 1.7435 1.9716 1.4931 1.4986 1.4991 1.4072 0.9751 1.3499 1.3471 1.0949 1.0958 1.504 1.3858 1.3947 1.3915 1.3937 1.506 1.0873 1.3975 1.3937 1.5065 1.0868 1.0948 1.0963 1.5038 1.4009 1.396 1.4059 1.3924 1.5031 1.089 1.3989 1.3917 1.5082 1.0882 1.0938 1.0966 1.5041 1.3987 1.3974 1.4053 1.3899 1.5021 1.0887 1.3995 1.3908 1.508 1.0885 1.4655 1.4683 1.4574 1.0851 1.0838 1.0859 1.5118 1.0951 1.0958 1.0941 1.0949 1.0971 1.0942 1.0955 1.0974 1.0947 1.0946 1.0962 1.0968 1.0982 1.0975 1.0923 1.096 1.0956 1.0938 1.0911 1.0932 1.4008 1.801 1.903 1.1954 1.1994 1.7887 1.7887 1.7908 1.4841 1.4849 1.4851 1.3302 1.3302 1.3285 1.0934 1.1 1.5037 1.0952 1.0998 1.5022 1.0955 1.1 1.5031 1.4029 1.4112 1.4041 1.4116 1.4048 1.4127 1.3969 1.3959 1.396 1.3901 1.5032 1.3921 1.5039 1.3917 1.5042 1.3921 1.0892 1.3928 1.0892 1.3925 1.0891 1.3994 1.0894 1.0944 1.0966 1.0947 1.3998 1.0896 1.0947 1.0949 1.0968 1.3995 1.0896 1.095 1.0964 1.0949 1.5085 1.5089 1.509 1.095 1.096 1.0978 1.0951 1.0977 1.0962 1.097 1.0967 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 2 2 2 3 3 3 4 4 5 1 1 1 6 6 17 1 1 10 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 74 72 72 72 78 78 79 81 81 82 76 76 76 77 77 77 87 87 88 77 77 77 90 90 91 77 77 77 93 93 94 78 78 89 79 79 92 80 80 95 81 81 84 82 82 85 83 83 86 84 84 102 85 85 104 86 86 106 89 89 108 92 92 110 95 95 112 96 96 108 96 96 96 115 115 116 97 97 110 97 97 97 119 119 120 98 98 112 98 98 98 123 123 124 99 99 102 100 100 104 101 101 106 108 108 108 129 129 130 110 110 110 132 132 133 112 112 112 135 135 136 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 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 73 76 76 76 76 76 76 77 77 77 78 79 80 81 81 81 81 81 81 82 82 82 82 82 82 83 83 83 83 83 83 84 84 84 85 85 85 86 86 86 89 89 89 92 92 92 95 95 95 96 96 96 97 97 97 98 98 98 99 99 99 100 100 100 101 101 101 102 102 102 103 103 103 103 103 103 104 104 104 105 105 105 105 105 105 106 106 106 107 107 107 107 107 107 108 108 108 110 110 110 112 112 112 126 126 126 126 126 126 127 127 127 127 127 127 128 128 128 128 128 128 3 4 5 4 5 39 5 39 39 6 17 28 17 28 28 10 138 138 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 75 78 79 80 79 80 80 82 83 83 84 85 86 87 88 89 88 89 89 90 91 92 91 92 92 93 94 95 94 95 95 89 96 96 92 97 97 95 98 98 84 99 99 85 100 100 86 101 101 102 103 103 104 105 105 106 107 107 108 109 109 110 111 111 112 113 113 108 114 114 115 116 117 116 117 117 110 118 118 119 120 121 120 121 121 112 122 122 123 124 125 124 125 125 102 126 126 104 127 127 106 128 128 129 130 131 130 131 131 132 133 134 133 134 134 135 136 137 136 137 137 88.3355 96.1589 95.1183 116.0139 114.9024 77.6128 128.004 89.8181 91.1482 112.7337 109.4281 107.4948 109.8648 108.4344 108.7825 133.3539 112.4975 112.1332 129.5122 132.138 107.5436 108.4142 113.5293 107.4343 110.2758 109.4423 121.5045 121.0797 117.4134 116.9929 119.1326 123.8644 116.5422 121.2737 122.1838 118.4068 122.2351 119.3548 118.4188 120.2779 121.3029 121.5143 118.6131 119.8725 107.3002 108.2882 113.2425 107.405 110.0375 110.3531 120.0623 120.1743 119.7497 121.1583 118.8992 119.9417 118.6059 119.9182 121.471 118.4474 122.4962 119.0558 117.7463 120.7166 121.5351 121.4505 118.8034 119.7451 106.7543 107.7978 114.5891 107.0693 110.0609 110.2456 120.7795 119.6734 119.4042 121.6103 118.1255 120.2642 118.5961 119.3966 121.9999 118.5919 122.3317 119.0759 117.8456 120.4406 121.7122 121.5314 118.7347 119.7276 126.874 132.7071 112.3576 112.9473 120.4617 118.2385 117.7657 110.358 117.5829 118.0738 119.6085 117.4734 111.4122 110.8698 110.9241 106.9562 108.5753 107.946 111.1118 110.993 111.1268 107.036 108.5068 107.9078 111.1227 111.364 111.4785 107.0993 108.0389 107.5363 111.2839 111.3412 111.2966 107.8935 107.7211 107.1076 112.0721 111.7537 110.2748 108.1633 107.0115 107.334 110.8969 111.0042 111.4146 107.2089 107.9953 108.1566 109.7908 109.8327 108.1477 109.4967 109.0588 110.4927 113.7664 124.9823 119.5487 106.268 106.7781 146.8953 91.7617 90.5324 91.11 115.7965 118.2988 125.7908 109.2683 109.0883 109.4158 136.8669 135.2104 136.6614 106.9343 108.8419 114.3002 106.9966 109.6388 109.846 106.9416 108.9642 113.4707 107.294 109.8452 110.0994 107.0194 109.1208 113.5738 107.123 109.8266 109.9425 122.1722 118.5484 119.2792 121.6997 119.0803 119.2172 122.1441 118.8048 119.0494 120.0505 120.0603 119.7936 119.0766 120.8515 120.0569 119.507 120.4264 120.0382 119.204 119.0973 121.6911 119.0237 119.1313 121.8449 119.1884 119.3905 121.421 121.8095 118.7195 119.4655 121.6384 118.7639 119.5976 121.7448 118.7376 119.5169 122.3401 118.5313 119.1281 111.0704 111.2904 111.2234 106.4379 108.4241 108.2114 122.5182 118.5074 118.9725 111.1492 111.1114 111.1239 108.9265 106.178 108.1757 122.4559 118.4838 119.0601 111.0913 111.2328 110.9897 106.9507 108.737 107.6783 117.5369 121.7149 120.7411 117.5293 121.6328 120.8328 117.499 121.6785 120.822 111.3802 111.363 111.5691 107.8664 107.3532 107.0867 111.3348 111.5671 111.4557 107.4557 107.7915 107.0106 111.4779 111.5009 111.2793 106.9881 107.6312 107.7451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A273 A274 2 2 1 1 39 39 3 3 -1 -2 165.9483 estimate D2E/DX2|estimate D2E/DX2 179.68 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 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 3 3 3 4 4 4 5 5 5 6 6 17 17 28 28 2 2 4 4 5 5 39 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 1 138 138 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 69 69 69 73 73 73 72 79 80 72 78 80 72 78 79 82 82 82 83 83 83 81 81 81 83 83 83 81 81 81 82 82 82 76 76 76 76 76 76 77 77 87 87 88 88 77 77 90 90 91 91 77 77 93 93 94 94 78 78 96 96 78 78 89 89 79 79 97 97 79 79 92 92 80 80 98 98 80 80 95 95 81 81 84 84 82 82 85 85 83 83 86 86 84 84 103 103 84 84 84 102 102 102 85 85 105 105 85 85 85 104 104 104 86 86 107 107 86 86 86 106 106 106 89 89 109 109 92 92 111 111 95 95 113 113 96 96 114 114 97 97 118 118 98 98 122 122 99 99 99 102 102 102 100 100 100 104 104 104 101 101 101 106 106 106 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 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 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 72 72 72 72 72 72 76 76 76 76 76 76 76 76 76 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 77 78 78 79 79 80 80 81 81 81 81 81 81 82 82 82 82 82 82 83 83 83 83 83 83 84 84 84 84 84 84 84 84 85 85 85 85 85 85 85 85 86 86 86 86 86 86 86 86 89 89 89 89 92 92 92 92 95 95 95 95 96 96 96 96 96 96 96 96 96 96 97 97 97 97 97 97 97 97 97 97 98 98 98 98 98 98 98 98 98 98 99 99 99 99 100 100 100 100 101 101 101 101 102 102 102 102 104 104 104 104 106 106 106 106 108 108 108 108 108 108 110 110 110 110 110 110 112 112 112 112 112 112 2 2 2 2 2 2 2 2 2 39 39 39 39 39 39 3 3 3 3 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 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 76 76 76 76 76 76 78 78 78 79 79 79 80 80 80 81 81 81 81 81 81 82 82 82 82 82 82 83 83 83 83 83 83 84 84 85 85 86 86 89 89 89 89 89 89 92 92 92 92 92 92 95 95 95 95 95 95 89 89 89 89 96 96 96 96 92 92 92 92 97 97 97 97 95 95 95 95 98 98 98 98 99 99 99 99 100 100 100 100 101 101 101 101 102 102 102 102 103 103 103 103 103 103 104 104 104 104 105 105 105 105 105 105 106 106 106 106 107 107 107 107 107 107 108 108 108 108 110 110 110 110 112 112 112 112 108 108 108 108 110 110 110 110 112 112 112 112 126 126 126 126 126 126 127 127 127 127 127 127 128 128 128 128 128 128 6 17 28 6 17 28 6 17 28 40 41 40 41 40 41 10 138 10 138 10 138 10 138 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 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 78 79 80 78 79 80 84 84 84 85 85 85 86 86 86 87 88 89 87 88 89 90 91 92 90 91 92 93 94 95 93 94 95 89 96 92 97 95 98 84 99 84 99 84 99 85 100 85 100 85 100 86 101 86 101 86 101 81 99 81 99 102 103 102 103 82 100 82 100 104 105 104 105 83 101 83 101 106 107 106 107 108 109 108 109 110 111 110 111 112 113 112 113 108 114 108 114 115 116 117 115 116 117 110 118 110 118 119 120 121 119 120 121 112 122 112 122 123 124 125 123 124 125 102 126 102 126 104 127 104 127 106 128 106 128 99 126 99 126 100 127 100 127 101 128 101 128 129 130 131 129 130 131 132 133 134 132 133 134 135 136 137 135 136 137 36.6055 -85.9729 156.0481 152.5936 30.0153 -87.9638 -78.2502 159.1714 41.1924 -63.1785 -149.5438 178.1378 91.7725 56.755 -29.6103 7.7986 169.9469 -88.2429 73.9054 102.6693 -95.1824 -171.8813 -9.733 13.3064 104.4612 -88.1251 -179.4401 -8.1004 -98.6406 93.828 -175.5055 -103.6203 176.1236 139.6526 59.3965 11.644 -68.6121 54.3003 170.177 -67.9795 176.6335 -67.4898 54.3537 -64.5966 51.2802 173.1237 61.4273 177.0791 -60.1963 -62.8459 52.8059 175.5304 178.5986 -65.7496 56.9749 60.1143 174.86 -62.0069 -177.7335 -62.9878 60.1453 -58.2821 56.4637 179.5967 -26.6153 152.2777 171.1883 -9.9187 -30.0048 150.3119 -11.0061 168.9591 50.5907 -129.9862 -70.1626 109.2605 171.8601 -8.7168 -1.7873 179.3772 178.7692 -0.0663 -178.4923 1.5683 0.9537 -178.9857 -179.6157 0.1988 -0.8036 179.0108 -179.8302 0.8379 0.3572 -178.9747 62.0807 -59.5187 -178.8186 -118.1154 120.2852 0.9852 -0.0152 179.7498 -179.341 0.4239 -0.9176 179.0211 179.32 -0.7414 63.8708 -55.1954 -175.8011 -116.3711 124.5627 3.957 50.3917 -130.9608 -69.6833 108.9643 171.9642 -9.3882 -1.9906 177.6895 179.3561 -0.9638 -177.4807 2.1685 1.1711 -179.1797 179.8833 -0.9116 0.196 179.401 -179.892 0.4014 0.9159 -178.7908 50.4952 -68.5019 171.5769 -130.3231 110.6798 -9.2414 -0.2148 179.2843 -179.9198 -0.4207 -0.5801 179.7739 179.9252 0.2792 175.5557 55.1433 -64.2813 -4.9645 -125.3769 115.1986 45.5726 -138.7991 -74.7321 100.8962 167.3793 -16.9923 -4.0008 176.0348 -179.6408 0.3948 -174.8452 4.2434 0.8436 179.9323 178.3883 -0.6454 -1.646 179.3203 -178.5178 1.7436 0.4895 -179.2492 57.2205 -61.7616 178.1489 -121.779 119.2388 -0.8506 -0.5467 178.9858 179.7158 -0.7516 -0.7729 -179.8526 179.7009 0.6211 45.7623 -73.551 166.3429 -134.7236 105.9632 -14.1429 123.7727 -12.3771 -134.6645 3.8409 1.416 -153.337 159.748 4.9949 25.0509 -95.4034 143.9422 -44.4842 -164.9385 74.4071 160.6142 40.1599 -80.4946 70.4111 -124.6121 -170.2344 -5.2575 -49.8311 115.1457 -149.5693 28.4337 44.5611 -137.4358 -10.4093 -126.2383 107.9487 153.766 37.937 -87.8761 177.6109 -90.9456 85.4003 -170.5329 97.2528 -78.7803 177.1024 -90.298 85.6454 -179.8919 -64.6294 58.5775 -60.314 54.9485 178.1554 -63.0629 52.6125 175.6614 177.5615 -66.763 56.2859 177.4356 -66.9692 56.0649 -63.0779 52.5173 175.5515 -16.4268 163.7225 -27.1418 153.4768 -16.3169 164.1511 45.3583 -138.2041 -74.6716 101.7659 168.0211 -15.5413 50.611 -130.798 -69.0223 109.5686 173.0335 -8.3756 47.7599 -134.1783 -72.0281 106.0337 170.3419 -11.5963 -2.4551 -178.9022 177.3946 0.9475 177.7452 -1.2731 -2.1099 178.8718 -2.3201 179.0776 177.0606 -1.5418 -179.7216 0.3538 0.8814 -179.0432 -3.3025 178.6281 176.2284 -1.841 -179.4549 0.6343 0.9984 -178.9124 -175.7201 3.4191 0.7266 179.8658 -177.3372 2.5484 1.24 -178.8744 -176.6162 3.0535 1.4353 -178.895 1.6814 -178.5544 -179.3268 0.4375 58.7364 -59.6621 179.5972 -120.2565 121.345 0.6043 0.1064 179.5998 -179.9711 -0.4777 -55.9343 -177.4118 62.0821 124.1433 2.6658 -117.8403 0.2894 -179.8496 -179.8017 0.0593 45.7449 -73.2737 166.8582 -134.1638 106.8176 -13.0506 -1.1796 179.776 179.6874 0.6431 -0.249 178.9313 179.8664 -0.9534 -0.1503 179.581 -179.8175 -0.0862 -0.0412 179.013 -179.8041 -0.7499 -0.4284 -179.6155 -179.9195 0.8933 -0.7188 179.5475 179.4209 -0.3128 -16.7401 -137.1985 103.2059 164.2458 43.7874 -75.8082 14.3457 -105.6984 134.7412 -166.5009 73.455 -46.1054 -118.3801 122.1178 1.7886 61.3424 -58.1597 -178.4889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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=121 138 138 138 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= 1220 RedAO= T EigKep= 2.80D-04 NBF= 1220 NBsUse= 1220 1.00D-06 EigRej= -1.00D+00 NBFU= 1220 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 823 on scan point 7 out of 7 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00088 0.00107 0.00176 0.00192 0.00248 0.00302 0.00340 0.00422 0.00490 0.00585 0.00659 0.00685 0.00705 0.00735 0.00763 0.00960 0.00972 0.01001 0.01038 0.01073 0.01116 0.01220 0.01259 0.01352 0.01420 0.01484 0.01506 0.01519 0.01534 0.01539 0.01547 0.01555 0.01564 0.01567 0.01578 0.01586 0.01595 0.01600 0.01614 0.01643 0.01670 0.01685 0.01708 0.01737 0.01796 0.01844 0.02040 0.02052 0.02104 0.02129 0.02135 0.02137 0.02142 0.02148 0.02149 0.02155 0.02156 0.02160 0.02164 0.02165 0.02167 0.02168 0.02170 0.02173 0.02177 0.02182 0.02194 0.02216 0.02248 0.02260 0.02312 0.02356 0.02397 0.02567 0.02592 0.02672 0.02713 0.02838 0.02938 0.03203 0.03227 0.03429 0.03576 0.03718 0.04071 0.04286 0.04390 0.04492 0.04653 0.04705 0.05071 0.05286 0.05382 0.05555 0.05704 0.05847 0.05994 0.06088 0.06294 0.06407 0.06469 0.06598 0.06752 0.06850 0.06995 0.07033 0.07062 0.07076 0.07077 0.07080 0.07089 0.07093 0.07099 0.07102 0.07109 0.07123 0.07134 0.07145 0.07156 0.07165 0.07217 0.07223 0.07247 0.07255 0.07268 0.07289 0.07384 0.07414 0.07531 0.07751 0.07916 0.08231 0.09029 0.09371 0.09456 0.09496 0.09671 0.09852 0.10109 0.10171 0.10260 0.10349 0.10520 0.10729 0.11184 0.11420 0.11854 0.12246 0.12658 0.13176 0.13596 0.13817 0.14015 0.14152 0.15148 0.15302 0.15358 0.15726 0.15818 0.15880 0.15903 0.15923 0.15949 0.15966 0.15980 0.15987 0.15991 0.15994 0.15995 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16001 0.16002 0.16002 0.16002 0.16004 0.16005 0.16005 0.16007 0.16008 0.16011 0.16016 0.16018 0.16022 0.16027 0.16035 0.16047 0.16053 0.16062 0.16069 0.16144 0.16208 0.16243 0.16361 0.16482 0.16540 0.16607 0.16877 0.17090 0.17615 0.18122 0.18348 0.19094 0.19330 0.19883 0.20242 0.21257 0.21420 0.22115 0.22731 0.22851 0.22893 0.23024 0.23397 0.23464 0.23478 0.23481 0.23498 0.23513 0.23530 0.23599 0.23639 0.23646 0.23769 0.23968 0.24108 0.24319 0.24467 0.24636 0.24800 0.24925 0.24939 0.24977 0.24994 0.25004 0.25007 0.25049 0.25099 0.25128 0.25209 0.25244 0.25446 0.25557 0.26002 0.26329 0.27045 0.27124 0.27635 0.28070 0.28883 0.29196 0.30154 0.30743 0.30838 0.31067 0.31234 0.31300 0.31444 0.31462 0.31505 0.31531 0.31550 0.31563 0.31662 0.31704 0.31750 0.31785 0.31839 0.31845 0.32021 0.32099 0.32193 0.32399 0.32686 0.33199 0.33581 0.33684 0.33699 0.33732 0.33885 0.33933 0.33935 0.33955 0.33978 0.34011 0.34018 0.34038 0.34047 0.34057 0.34068 0.34078 0.34098 0.34099 0.34106 0.34133 0.34144 0.34156 0.34164 0.34167 0.34174 0.34187 0.34200 0.34213 0.34221 0.34237 0.34244 0.34250 0.34256 0.34262 0.34264 0.34270 0.34283 0.34286 0.34294 0.34307 0.34343 0.34353 0.34379 0.34386 0.34452 0.34510 0.34553 0.34555 0.34738 0.34855 0.34860 0.34894 0.34905 0.34914 0.34919 0.34933 0.34970 0.34988 0.35020 0.35034 0.35124 0.35186 0.35242 0.35336 0.35397 0.35503 0.35773 0.36134 0.36534 0.38739 0.39403 0.40149 0.40418 0.40758 0.40975 0.41325 0.41876 0.42159 0.42479 0.42922 0.42997 0.43068 0.44100 0.44347 0.44535 0.44933 0.45096 0.45223 0.45391 0.45581 0.45802 0.45956 0.46062 0.46343 0.46429 0.46496 0.46601 0.46614 0.46691 0.46707 0.46749 0.46802 0.46875 0.46969 0.47292 0.47351 0.47652 0.47676 0.50197 0.52349 0.54128 0.56168 0.58951 0.60215 0.64200 0.80655 1.02181 1.06534 1.14610 1.48252 9.13477 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 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=-1.18965893D-06. 1 2 1 0.00024020 0.00000003 0.00000000 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 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 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 A273 A274 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 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0.00000 0.00005 0.00004 0.00005 0.00006 0.00005 0.00006 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00007 0.00007 0.00008 0.00007 0.00002 0.00005 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00004 0.00004 0.00005 0.00005 0.00006 0.00004 0.00005 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00005 -0.00003 -0.00005 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00006 -0.00004 -0.00005 0.00005 0.00004 0.00005 0.00004 -0.00001 0.00001 -0.00005 -0.00002 -0.00002 0.00000 0.00002 0.00003 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00024 -0.00025 -0.00025 -0.00025 -0.00026 -0.00026 0.00000 0.00001 -0.00001 -0.00001 -0.00023 -0.00026 -0.00024 -0.00022 -0.00024 -0.00023 0.00000 0.00001 0.00002 0.00003 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00018 -0.00019 -0.00018 -0.00017 -0.00018 -0.00017 0.00022 0.00023 0.00022 0.00019 0.00020 0.00019 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 3.84945 3.68306 3.30690 3.29737 3.71860 2.82094 2.83143 2.83275 2.65749 1.84256 2.55033 2.54457 2.06895 2.07087 2.84233 2.61895 2.63553 2.62982 2.63359 2.84600 2.05481 2.64085 2.63379 2.84692 2.05371 2.06888 2.07182 2.84120 2.64761 2.63798 2.65738 2.63137 2.84023 2.05792 2.64349 2.62981 2.85022 2.05643 2.06745 2.07225 2.84198 2.64339 2.64014 2.65578 2.62662 2.83942 2.05724 2.64441 2.62899 2.84987 2.05692 2.77437 2.78965 2.75124 2.05096 2.04801 2.05389 2.85866 2.06958 2.07065 2.06764 2.06975 2.07323 2.06772 2.06986 2.07386 2.06877 2.06846 2.07153 2.07248 2.07537 2.07401 2.06411 2.07107 2.07044 2.06691 2.06829 2.07521 2.61723 4.08377 3.47264 2.21864 2.22312 3.39803 3.40369 3.40297 2.80079 2.80025 2.80115 2.50638 2.51056 2.50816 2.06639 2.08023 2.84114 2.06986 2.07955 2.83933 2.06928 2.07988 2.84134 2.65202 2.66916 2.65722 2.66997 2.65661 2.67141 2.63909 2.63721 2.63805 2.62727 2.84166 2.63109 2.84104 2.62989 2.84230 2.63109 2.05862 2.63207 2.05843 2.63153 2.05825 2.64460 2.05884 2.06878 2.07215 2.06911 2.64304 2.05905 2.06975 2.06900 2.07119 2.64440 2.05926 2.06978 2.07189 2.06906 2.85097 2.85095 2.85178 2.06940 2.07092 2.07475 2.06968 2.07453 2.07086 2.07320 2.07245 2.06902 1.53496 1.67197 1.65384 2.02757 2.00354 1.35075 2.23704 1.57859 1.60136 1.96942 1.91070 1.87306 1.91677 1.89317 1.89906 2.33435 1.95877 1.95853 2.26463 2.31145 1.87737 1.89251 1.98206 1.87513 1.92362 1.90984 2.12049 2.11316 2.04948 2.04182 2.07980 2.16139 2.03432 2.11665 2.13221 2.06663 2.13336 2.08314 2.06676 2.09925 2.11717 2.12085 2.07029 2.09204 1.87318 1.89007 1.97520 1.87438 1.92167 1.92586 2.09486 2.09725 2.09094 2.11450 2.07645 2.09222 2.07039 2.09413 2.11857 2.06713 2.13830 2.07774 2.05468 2.10725 2.12121 2.11970 2.07353 2.08994 1.86381 1.88259 2.00002 1.86952 1.91849 1.92408 2.10603 2.08968 2.08496 2.12141 2.06293 2.09885 2.06939 2.08351 2.13016 2.06921 2.13580 2.07817 2.05684 2.10223 2.12407 2.12029 2.07277 2.09004 2.19275 2.29480 1.95857 1.96784 2.10463 2.06385 2.05414 1.92213 2.04859 2.05481 2.09383 2.05353 1.94564 1.93485 1.93571 1.86607 1.89435 1.88464 1.93891 1.93781 1.93943 1.86785 1.89371 1.88355 1.93967 1.94354 1.94572 1.86944 1.88573 1.87643 1.94206 1.94321 1.94268 1.88290 1.88029 1.86945 1.95610 1.95044 1.92472 1.88752 1.86785 1.87336 1.93581 1.93739 1.94451 1.87105 1.88490 1.88749 1.89702 1.89970 1.88796 1.88804 1.95087 1.93932 1.96467 2.17678 2.08644 1.73373 1.72890 2.81777 1.62312 1.60810 1.63757 2.07831 2.09516 2.09559 1.90605 1.90186 1.91713 2.43136 2.39132 2.39791 1.86670 1.90155 1.99761 1.86644 1.91132 1.91531 1.86693 1.90468 1.98539 1.86991 1.91756 1.91540 1.87071 1.90798 1.97793 1.86952 1.91644 1.91767 2.13220 2.07037 2.08061 2.13276 2.07677 2.07365 2.13531 2.07276 2.07510 2.09248 2.09698 2.09218 2.08947 2.09722 2.09622 2.08691 2.10058 2.09540 2.08025 2.07830 2.12443 2.08326 2.08102 2.11889 2.08244 2.08228 2.11847 2.12568 2.07269 2.08476 2.12702 2.07053 2.08563 2.12632 2.07167 2.08519 2.13601 2.06888 2.07829 1.93727 1.94409 1.94136 1.85681 1.89209 1.88918 2.13757 2.06802 2.07756 1.94131 1.93774 1.94191 1.89175 1.85920 1.88908 2.13693 2.06833 2.07791 1.94111 1.94022 1.93765 1.86515 1.89700 1.87997 2.05132 2.12422 2.10752 2.04852 2.12072 2.11378 2.04988 2.12395 2.10935 1.94449 1.94400 1.94684 1.88295 1.87330 1.86854 1.94328 1.94548 1.94683 1.87305 1.88281 1.86863 1.94595 1.94643 1.94208 1.86713 1.87807 1.88053 2.88572 3.13554 0.64765 -1.49266 2.73216 2.67401 0.53369 -1.52467 -1.35449 2.78838 0.73002 -1.09227 -2.55750 3.12168 1.65645 1.00195 -0.46328 0.12134 2.96735 -1.54459 1.30141 1.76707 -1.67011 -3.01420 -0.16820 0.22596 1.80652 -1.53178 3.13559 -0.16057 -1.73022 1.60582 -3.07261 -1.80548 3.11382 2.43990 1.07602 0.20216 -1.16172 0.94369 2.96654 -1.18982 3.08060 -1.17973 0.94709 -1.12916 0.89369 3.02052 1.06687 3.08541 -1.05682 -1.10449 0.91405 3.05500 3.10891 -1.15574 0.98522 1.03809 3.04257 -1.09070 -3.11238 -1.10790 1.04202 -1.02781 0.97667 3.12658 -0.45132 2.67095 2.98583 -0.17509 -0.52646 2.61924 -0.17293 2.96842 0.87836 -2.27513 -1.22932 1.90038 2.99552 -0.15797 -0.03285 3.12906 3.12023 -0.00105 -3.11347 0.02878 0.01670 -3.12425 -3.13508 0.00356 -0.01422 3.12442 -3.13841 0.01475 0.00617 -3.12386 1.08452 -1.03744 -3.11968 -2.06019 2.10102 0.01879 -0.00024 3.13697 -3.13016 0.00706 -0.01613 3.12481 3.12989 -0.01236 1.11075 -0.96742 -3.07211 -2.03535 2.16967 0.06498 0.87360 -2.28615 -1.22263 1.90080 2.99455 -0.16521 -0.02578 3.11167 3.13392 -0.01182 -3.10429 0.03261 0.01918 -3.12711 3.13592 -0.02071 -0.00162 3.12494 -3.13881 0.00843 0.01803 -3.11791 0.89493 -1.18173 3.00796 -2.26213 1.94440 -0.14909 -0.00153 3.13006 -3.13744 -0.00585 -0.01241 3.13391 3.13926 0.00240 3.06815 0.96698 -1.11755 -0.08383 -2.18500 2.01366 0.79961 -2.41852 -1.29911 1.76595 2.92707 -0.29107 -0.07744 3.06440 3.14049 -0.00086 -3.05205 0.07579 0.01393 -3.14141 3.12488 -0.00032 -0.01696 3.14103 -3.11992 0.02284 0.00482 -3.13561 0.99301 -1.08344 3.10319 -2.13159 2.07515 -0.02141 -0.01024 3.12166 3.13253 -0.01876 -0.00852 -3.13623 -3.14028 0.01519 0.77442 -1.30829 2.87925 -2.37725 1.82322 -0.27242 2.17994 -0.18839 -2.38352 0.03014 0.02568 -2.68480 2.79214 0.08166 0.47986 -1.57280 2.60131 -0.73376 -2.78642 1.38770 2.83864 0.78598 -1.32309 1.34066 -2.15594 -2.85465 -0.06806 -0.74359 2.04300 -2.30634 0.79274 1.16987 -2.01424 -0.27880 -2.36051 1.82250 2.48491 0.40321 -1.69697 3.02440 -1.61607 1.34593 3.08473 1.43321 -1.52874 3.10841 -1.50459 1.45562 3.12493 -1.14659 1.00470 -1.06402 0.94764 3.09893 -1.12066 0.89677 3.04196 3.07772 -1.18804 0.95716 3.09854 -1.16398 0.98141 -1.09728 0.92339 3.06878 -0.19229 2.94952 -0.30466 2.83566 -0.29795 2.85101 0.76703 -2.43449 -1.32852 1.75314 2.91089 -0.29063 0.83469 -2.33246 -1.25746 1.85858 2.97400 -0.19315 0.83190 -2.33624 -1.25932 1.85572 2.97193 -0.19621 -0.05780 -3.13963 3.08357 0.00174 3.12003 0.00009 -0.02135 -3.14129 -0.03993 3.12721 3.10294 -0.01311 -3.13920 -0.00036 0.00117 3.14000 -0.04536 3.12270 3.08886 -0.02626 -3.13767 0.00421 0.01102 -3.13028 -3.06662 0.06365 0.01505 -3.13787 -3.09752 0.04042 0.01842 -3.12683 -3.09101 0.04613 0.02390 -3.12214 0.02549 -3.12013 -3.13834 -0.00078 1.02995 -1.03566 3.13826 -2.08943 2.12815 0.01888 0.00620 3.13980 -3.13258 0.00103 -1.04478 3.13024 1.02506 2.09399 -0.01417 -2.11935 0.00740 -3.13797 -3.13449 0.00333 0.83878 -1.23730 2.95342 -2.30252 1.90459 -0.18787 -0.01147 -3.13628 3.14152 0.01671 -0.01095 3.11152 3.13433 -0.02639 -0.00551 3.13165 3.14056 -0.00546 -0.00909 3.11589 3.13655 -0.02165 -0.00144 -3.12398 -3.13500 0.02564 -0.01026 3.13573 3.13513 -0.00207 -0.32034 -2.42376 1.77273 2.83857 0.73515 -1.35155 0.37731 -1.71370 2.48168 -2.78412 1.40805 -0.67976 -2.04950 2.14774 0.04739 1.08751 -0.99843 -3.09879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001447 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.386025e-12 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 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 R130 R131 R132 R133 R134 R135 R136 R137 R138 R139 R140 R141 R142 R143 R144 R145 R146 R147 R148 R149 1 1 1 1 1 2 2 2 3 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 76 76 76 77 77 77 78 79 80 81 81 81 82 82 82 83 83 83 84 84 85 85 86 86 89 92 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 103 104 104 105 105 105 106 106 107 107 107 108 110 112 126 126 126 127 127 127 128 128 128 2 3 4 5 39 6 17 28 10 138 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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 89 96 92 97 95 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 108 114 115 116 117 110 118 119 120 121 112 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 2.037 1.949 1.7499 1.7449 1.9678 1.4928 1.4983 1.499 1.4063 0.975 1.3496 1.3465 1.0948 1.0959 1.5041 1.3859 1.3947 1.3916 1.3936 1.506 1.0874 1.3975 1.3937 1.5065 1.0868 1.0948 1.0964 1.5035 1.4011 1.396 1.4062 1.3925 1.503 1.089 1.3989 1.3916 1.5083 1.0882 1.094 1.0966 1.5039 1.3988 1.3971 1.4054 1.3899 1.5026 1.0886 1.3994 1.3912 1.5081 1.0885 1.4681 1.4762 1.4559 1.0853 1.0838 1.0869 1.5127 1.0952 1.0957 1.0941 1.0953 1.0971 1.0942 1.0953 1.0974 1.0947 1.0946 1.0962 1.0967 1.0982 1.0975 1.0923 1.096 1.0956 1.0938 1.0945 1.0982 1.385 2.161 1.8376 1.1741 1.1764 1.7982 1.8011 1.8008 1.4821 1.4818 1.4823 1.3263 1.3285 1.3273 1.0935 1.1008 1.5035 1.0953 1.1005 1.5025 1.095 1.1006 1.5036 1.4034 1.4125 1.4061 1.4129 1.4058 1.4137 1.3965 1.3956 1.396 1.3903 1.5037 1.3923 1.5034 1.3917 1.5041 1.3923 1.0894 1.3928 1.0893 1.3925 1.0892 1.3995 1.0895 1.0948 1.0965 1.0949 1.3986 1.0896 1.0953 1.0949 1.096 1.3994 1.0897 1.0953 1.0964 1.0949 1.5087 1.5087 1.5091 1.0951 1.0959 1.0979 1.0952 1.0978 1.0959 1.0971 1.0967 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0061|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 A255 A256 A257 A258 A259 A260 A261 A262 A263 A264 A265 A266 A267 A268 A269 A270 A271 A272 2 2 2 3 3 3 4 4 5 1 1 1 6 6 17 1 1 10 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 74 72 72 72 78 78 79 81 81 82 76 76 76 77 77 77 87 87 88 77 77 77 90 90 91 77 77 77 93 93 94 78 78 89 79 79 92 80 80 95 81 81 84 82 82 85 83 83 86 84 84 102 85 85 104 86 86 106 89 89 108 92 92 110 95 95 112 96 96 108 96 96 96 115 115 116 97 97 110 97 97 97 119 119 120 98 98 112 98 98 98 123 123 124 99 99 102 100 100 104 101 101 106 108 108 108 129 129 130 110 110 110 132 132 133 112 112 112 135 135 136 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 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 73 76 76 76 76 76 76 77 77 77 78 79 80 81 81 81 81 81 81 82 82 82 82 82 82 83 83 83 83 83 83 84 84 84 85 85 85 86 86 86 89 89 89 92 92 92 95 95 95 96 96 96 97 97 97 98 98 98 99 99 99 100 100 100 101 101 101 102 102 102 103 103 103 103 103 103 104 104 104 105 105 105 105 105 105 106 106 106 107 107 107 107 107 107 108 108 108 110 110 110 112 112 112 126 126 126 126 126 126 127 127 127 127 127 127 128 128 128 128 128 128 3 4 5 4 5 39 5 39 39 6 17 28 17 28 28 10 138 138 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 75 78 79 80 79 80 80 82 83 83 84 85 86 87 88 89 88 89 89 90 91 92 91 92 92 93 94 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110.2422 120.667 119.7294 119.4595 121.5479 118.1973 120.2548 118.5673 119.3772 122.0486 118.5571 122.3721 119.0707 117.8482 120.4496 121.6998 121.484 118.7608 119.7506 125.6324 131.4798 112.2179 112.7457 120.5857 118.2537 117.6926 110.129 117.3748 117.7304 119.9705 117.6581 111.4776 110.8584 110.908 106.9179 108.5375 107.9824 111.092 111.0282 111.1208 107.0204 108.5013 107.9192 111.1349 111.3568 111.4815 107.111 108.0439 107.5111 111.2719 111.3381 111.3073 107.8825 107.7327 107.1118 112.0761 111.7518 110.2786 108.1471 107.0201 107.3359 110.9134 111.0045 111.4124 107.2036 107.9966 108.1452 108.6905 108.8438 108.1731 108.1769 111.7766 111.1151 112.5674 124.7185 119.5406 99.3352 99.0603 161.4454 92.9978 92.1411 93.8254 119.0744 120.046 120.0699 109.2093 108.9683 109.8429 139.3085 137.013 137.3931 106.9543 108.9507 114.4543 106.9393 109.5108 109.7389 106.9678 109.1303 113.7547 107.138 109.8678 109.744 107.1833 109.3191 113.3273 107.1157 109.8045 109.8746 122.1651 118.6244 119.2105 122.1983 118.9898 118.8118 122.3444 118.7593 118.895 119.8893 120.1487 119.8731 119.7184 120.1612 120.1041 119.5705 120.3551 120.0569 119.1892 119.0778 121.7209 119.3623 119.2339 121.4036 119.3145 119.3046 121.3809 121.7921 118.7567 119.4481 121.8694 118.6328 119.4974 121.8291 118.6981 119.4723 122.3846 118.5378 119.0772 110.9982 111.3879 111.2313 106.3872 108.4084 108.2418 122.4737 118.4889 119.0358 111.2287 111.0241 111.2637 108.3893 106.525 108.2357 122.437 118.5071 119.0556 111.2176 111.1659 111.0198 106.8642 108.6902 107.7153 117.532 121.7087 120.7522 117.3713 121.5087 121.1107 117.4497 121.693 120.8568 111.4109 111.3831 111.5458 107.8847 107.3321 107.0598 111.3422 111.4674 111.545 107.3183 107.8772 107.0648 111.4945 111.5222 111.2731 106.9787 107.6052 107.7467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 3 3 3 4 4 4 5 5 5 6 6 17 17 28 28 2 2 4 4 5 5 39 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 1 138 138 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 69 69 69 73 73 73 72 79 80 72 78 80 72 78 79 82 82 82 83 83 83 81 81 81 83 83 83 81 81 81 82 82 82 76 76 76 76 76 76 77 77 87 87 88 88 77 77 90 90 91 91 77 77 93 93 94 94 78 78 96 96 78 78 89 89 79 79 97 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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 76 76 76 76 76 76 78 78 78 79 79 79 80 80 80 81 81 81 81 81 81 82 82 82 82 82 82 83 83 83 83 83 83 84 84 85 85 86 86 89 89 89 89 89 89 92 92 92 92 92 92 95 95 95 95 95 95 89 89 89 89 96 96 96 96 92 92 92 92 97 97 97 97 95 95 95 95 98 98 98 98 99 99 99 99 100 100 100 100 101 101 101 101 102 102 102 102 103 103 103 103 103 103 104 104 104 104 105 105 105 105 105 105 106 106 106 106 107 107 107 107 107 107 108 108 108 108 110 110 110 110 112 112 112 112 108 108 108 108 110 110 110 110 112 112 112 112 126 126 126 126 126 126 127 127 127 127 127 127 128 128 128 128 128 6 17 28 6 17 28 6 17 28 40 41 40 41 40 41 10 138 10 138 10 138 10 138 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 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 78 79 80 78 79 80 84 84 84 85 85 85 86 86 86 87 88 89 87 88 89 90 91 92 90 91 92 93 94 95 93 94 95 89 96 92 97 95 98 84 99 84 99 84 99 85 100 85 100 85 100 86 101 86 101 86 101 81 99 81 99 102 103 102 103 82 100 82 100 104 105 104 105 83 101 83 101 106 107 106 107 108 109 108 109 110 111 110 111 112 113 112 113 108 114 108 114 115 116 117 115 116 117 110 118 110 118 119 120 121 119 120 121 112 122 112 122 123 124 125 123 124 125 102 126 102 126 104 127 104 127 106 128 106 128 99 126 99 126 100 127 100 127 101 128 101 128 129 130 131 129 130 131 132 133 134 132 133 134 135 136 137 135 136 37.1076 -85.5233 156.5416 153.2105 30.5796 -87.3555 -77.6057 159.7634 41.8283 -62.5732 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-0.3134 -0.5201 178.5287 179.7119 -1.2394 -0.081 -178.991 -179.6205 1.4695 -0.5871 179.6642 179.6305 -0.1182 -18.3438 -138.8604 101.5802 162.6477 42.1311 -77.4282 21.6061 -98.2008 142.177 -159.5293 80.6639 -38.9583 -117.4263 123.058 2.7164 62.3117 -57.2041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.1727489831 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 938.5910760000008 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AuxInfo=1/0/N:64,52,56,60,48,44,12,34,23,15,37,26,6,28,17,14,36,25,11,33,22,9,31,20,10,32,21,2,3,5,4;126,127,128,103,105,107,102,104,106,99,100,101,81,82,83,108,110,112,96,97,98,89,92,95,84,85,86,77,78,79,80;69,40,41,72,39;73,74,75;1;76/E:(2,3)(5,6)(8,9)(11,12)(14,15)(17,18)(20,21)(23,24)(26,27)(30,31);(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:7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,30-1,31-1;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;4-1;1.2,2.1,3.1;;/rA:138Al5N4O3OOCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HCHHC3C3C3C3HC3C3HO3CCHHCHHHCHHHCHHHCHHHCHHHCHHHHCHHOC2O1O1Al5N4OOOCCCC3C3C3HHC3HHC3HHC3C3C3C3C3C3C3C3CC3CC3CC3HC3HC3HHHHHHHHHHHHHCCCHHHHHHHHHH/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;s76;s76;s76;s76;s77;s77;s77;s78;s79;s80;s81;s81;s81s84;s82;s82;s82s85;s83;s83;s83s86;s84;s85;s86;s89;s92;s95;s96;s96;s97;s97;s98;s98;s99s102;s99;s100s104;s100;s101s106;s101;s102;s103;s103;s103;s104;s105;s105;s105;s106;s107;s107;s107;s108;s110;s112;s126;s126;s126;s127;s127;s127;s128;s128;s128;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0446141 0.0214390 0.0206586 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= 943 943 943 943 944 MxSgAt= 138 MxSgA2= 135. 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1726256758 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1727493523 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1727182510 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1727712575 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1727494899 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1727397723 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1727485981 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1726900671 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1726842454 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1726238371 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1728015468 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1726967136 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1727587030 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1727435006 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1727513123 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1727645661 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1727636628 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1717084138 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1727396294 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1736940962 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1727735286 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1741285027 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1727881173 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1735380554 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1728079267 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1732721933 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1735316363 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1727769510 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1726305604 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723522723 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1726917962 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1726549198 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1725669564 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1725005236 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1724830669 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1724086926 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1724662151 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1724262325 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1724149240 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1724040785 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723930438 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723887624 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723819625 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723796016 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723155568 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723258348 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1724078135 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723939523 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1724009655 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723977967 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1724007580 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723869241 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723900830 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723856491 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723846976 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723792300 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723756615 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723698993 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723644588 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723590053 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723552085 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723519043 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723503625 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1722849560 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723861948 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723013091 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1722928521 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723326401 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723245852 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723236959 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723160672 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723130434 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1723102686 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1722370285 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1722398574 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1722787080 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1722575602 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1722567938 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1722567809 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1722573497 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1721807837 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1721918379 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1721855810 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1721856699 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1721920288 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1721900754 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1721085623 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1721473375 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1721127453 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1720711501 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1731652105 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1720815820 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1727397286 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1721009324 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1712746765 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1720941200 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1711202614 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1724983832 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1720812447 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1720443530 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1720749890 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1720393351 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1720505288 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1720406317 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1720274188 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1720175601 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1719960767 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1720187516 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1720154146 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1720035102 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=121 138 138 138 1.00e+00 60 T Grimme-D2 -0.1719996713 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= 1220 RedAO= T EigKep= 2.80D-04 NBF= 1220 NBsUse= 1220 1.00D-06 EigRej= -1.00D+00 NBFU= 1220 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= 930 931 944 951 956 MxSgAt= 138 MxSgA2= 134. 1 Closed 1 1 1 -3595.20059442158 -3595.64149616701 -0.440901745431 -3595.96706248932 -0.325566322306 -3596.10610686434 -0.139044375021 -3596.10974560407 -0.003638739727 -3596.10989032225 -0.000144718186 -3596.10992169567 -0.000031373420 -3596.10992430657 -0.000002610901 -3596.10992470070 -0.000000394131 -3596.10992477209 -0.000000071384 -3596.10992478899 -0.000000016898 -3596.10992479115 -0.000000002161 -3596.10992479213 -0.000000000979 -3596.10992479216 -0.000000000033 -3596.10992479 14 3.565551743613e+03 -3.549178905385e+04 1.478437173717e+04 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 4505986 IEndB= 4505986 NGot= 2684354560 MDV= 2681354835 LenX= 2681354835 LenY= 2679865215 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. 8.65659945e+00 6.21883180e+00 5.65222661e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 13 7 8 8 8 6 6 6 6 6 6 1 1 6 1 1 6 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 6 1 6 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000007789 0.000002585 -0.000002755 -0.000002147 0.000002725 -0.000002727 -0.000002266 -0.000000835 0.000001984 -0.000005200 -0.000005877 -0.000002680 0.000007573 -0.000000818 -0.000002506 0.000003608 -0.000003288 -0.000002988 0.000002533 -0.000002448 -0.000002152 0.000004272 -0.000002642 -0.000001823 0.000002951 -0.000002089 -0.000002460 0.000002765 -0.000004179 -0.000004222 0.000001565 -0.000005704 -0.000003924 0.000002209 -0.000002824 -0.000002295 0.000002508 -0.000005555 -0.000003873 0.000003347 -0.000006615 -0.000004873 0.000003333 -0.000002850 -0.000003799 0.000004672 -0.000003987 -0.000003030 0.000003907 -0.000002324 -0.000001379 0.000003512 -0.000001913 -0.000001928 0.000004573 -0.000001797 -0.000001578 0.000001728 0.000002936 0.000002000 0.000000186 0.000000018 0.000002719 0.000007535 -0.000000409 -0.000004447 0.000003987 0.000004467 0.000005402 0.000002983 0.000001536 0.000001068 0.000000701 -0.000003141 0.000001484 0.000007037 0.000001886 -0.000004987 0.000005524 -0.000000170 0.000000074 0.000006701 -0.000001022 0.000003879 0.000003377 0.000000919 -0.000000518 0.000004907 -0.000000458 -0.000000984 0.000005227 -0.000007207 -0.000004225 -0.000005032 0.000001354 0.000004072 -0.000000258 0.000001846 -0.000002734 0.000005091 -0.000004569 -0.000000508 0.000001184 -0.000000658 -0.000001057 0.000002274 -0.000000383 0.000002859 0.000001571 0.000003222 -0.000002457 0.000004713 -0.000000453 -0.000000535 -0.000000437 -0.000008639 0.000003303 -0.000014402 0.000012025 -0.000004256 0.000016050 -0.000011953 0.000001430 -0.000001408 -0.000002977 0.000001724 0.000002110 -0.000002886 -0.000002633 -0.000000048 0.000004320 0.000001975 0.000000432 0.000000079 0.000001016 0.000001244 0.000001738 -0.000000111 0.000001344 0.000001717 0.000001309 0.000000737 -0.000003857 -0.000000345 -0.000000819 0.000000972 -0.000000447 -0.000000765 -0.000001520 -0.000001411 -0.000000875 -0.000000928 -0.000001296 0.000002554 0.000000373 0.000000318 0.000003072 -0.000000157 -0.000000696 0.000003997 -0.000001523 -0.000001999 0.000004606 -0.000000729 -0.000000365 0.000005835 0.000002557 0.000001627 0.000006673 0.000000348 0.000001101 0.000004386 0.000001781 0.000000150 0.000006289 0.000003675 0.000000675 -0.000000094 -0.000003543 -0.000001469 0.000000531 -0.000004777 -0.000003770 0.000000252 -0.000003107 -0.000002737 0.000000748 -0.000004633 -0.000004114 0.000006102 -0.000004526 -0.000001730 0.000003868 -0.000006019 -0.000005811 0.000004108 -0.000005055 -0.000005133 0.000004731 -0.000005531 -0.000004262 -0.000008082 -0.000001451 -0.000001197 -0.000002734 0.000004213 -0.000002092 -0.000001071 -0.000001819 0.000000933 -0.000000729 0.000002290 0.000001032 -0.000301893 -0.001892954 0.000100753 0.000290574 0.001898377 -0.000113275 0.000001017 -0.000004202 0.000008811 -0.000002434 -0.000001620 0.000000830 -0.000007892 0.000019462 0.000002148 -0.000006556 -0.000007879 -0.000004337 0.000005401 -0.000009524 0.000000065 -0.000001840 0.000000704 0.000012341 0.000000477 -0.000003125 0.000007214 0.000003186 0.000001843 0.000004320 0.000002443 0.000003639 0.000001467 -0.000005228 0.000006206 0.000000441 -0.000002279 0.000010222 0.000002110 -0.000006950 0.000005541 -0.000008628 -0.000004270 -0.000000604 -0.000001077 -0.000002775 0.000000042 0.000000239 -0.000001794 0.000001124 0.000001091 -0.000001531 0.000002476 -0.000001242 -0.000001490 0.000003140 0.000002344 -0.000003016 0.000003226 0.000002201 0.000000367 0.000001282 0.000006692 -0.000004835 0.000002204 0.000001668 -0.000002645 0.000002387 0.000001504 -0.000000853 -0.000000189 0.000002719 0.000004336 -0.000006220 -0.000000123 -0.000003735 0.000000657 0.000003365 -0.000009588 0.000000512 0.000000631 -0.000000325 -0.000001443 -0.000001280 -0.000007023 0.000001739 0.000001746 -0.000006403 0.000000475 0.000000781 -0.000002613 0.000004593 -0.000002678 0.000001649 0.000002884 -0.000002195 -0.000004668 0.000003989 0.000005373 -0.000003502 0.000002849 0.000003224 -0.000004207 -0.000001562 -0.000003635 -0.000002140 -0.000000763 -0.000000227 0.000002681 0.000002433 0.000005083 0.000000340 0.000001484 0.000001039 -0.000002206 0.000007070 0.000004809 -0.000003323 0.000004152 0.000003290 -0.000001898 -0.000001593 -0.000001736 -0.000004470 -0.000000118 0.000000667 0.000003275 0.000001606 0.000001617 0.000001033 0.000000921 0.000001360 0.000000447 0.000000563 0.000004255 0.000002371 0.000001013 0.000000918 -0.000005393 0.000003854 0.000003112 -0.000004417 0.000002538 0.000002280 -0.000004710 0.000003236 0.000002848 -0.000004953 0.000003275 0.000003282 -0.000004206 -0.000002434 -0.000000540 -0.000003723 -0.000002851 -0.000001563 -0.000002365 -0.000002082 -0.000002134 -0.000004284 -0.000003531 -0.000001744 0.000002138 0.000002947 0.000000693 -0.000005789 0.000004622 0.000003608 -0.000005184 -0.000001360 -0.000000316 0.000002831 0.000001814 0.000001405 0.000004224 0.000001407 0.000001383 0.000003394 0.000002516 0.000001377 -0.000004769 0.000005382 0.000004204 -0.000004962 0.000006053 0.000005055 -0.000005965 0.000005466 0.000004094 -0.000005410 -0.000001974 -0.000000547 -0.000004621 -0.000001818 -0.000001387 -0.000005572 -0.000001168 -0.000000427 -0.000000628 -0.000002648 -0.000004179 0.001898377 0.000133621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3596.11255627558 -3596.11255688912 -0.000000613531 -3596.11255692851 -0.000000039399 -3596.11255692945 -0.000000000931 -3596.11255693030 -0.000000000855 -3596.11255693 5 3.565564593298e+03 -3.539208090768e+04 1.473501357520e+04 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 4505986 IEndB= 4505986 NGot= 2684354560 MDV= 2681354835 LenX= 2681354835 LenY= 2679865215 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) PT1704798.500S 2016-02-10T02:47:52.000+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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 Al N O O O C C C C C C H H C H H C H H C C C C C C C C C C C C C C H C H C H H H H H H H H H H H H H C C C H H H H H H H H H H 1.148185 -0.568186 -0.744538 -0.685132 -0.704034 -0.236273 0.251954 0.227308 0.092327 0.268261 0.136297 -0.290362 0.202647 0.153409 -0.303467 0.206866 -0.238230 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