Gaussian 09 GINC-KIMIK2069 CBGUSER 000235701 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2261999999998 0 1 AuxInfo=1/0/N:24,23,21,22,19,20,17,18,15,16,10,12,8,11,7,14,13,6,9,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:60OONNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s3s6;s2s6;s5;s3s9;s4s10;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s2;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30802.inp" -scrdir="/scratch/" chk=000235701.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000235701 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 5 47 9 58 8 11 13 7 12 14 6 7 10 8 9 25 26 27 28 29 11 30 12 31 32 33 34 35 36 15 16 37 17 18 38 19 39 40 20 41 42 21 43 44 22 45 46 23 48 49 23 50 51 24 52 53 24 54 55 56 57 59 60 1.4411 0.9829 1.4403 0.9734 1.5037 1.4985 1.5124 1.5001 1.5073 1.5075 1.536 1.5501 1.5464 1.5511 1.5463 1.1201 1.1103 1.1073 1.1103 1.1083 1.5468 1.1085 1.5353 1.1041 1.1055 1.1068 1.1123 1.1084 1.1101 1.5461 1.5473 1.1266 1.547 1.5465 1.1205 1.534 1.1082 1.1066 1.5336 1.1064 1.108 1.5338 1.1081 1.1045 1.5341 1.1044 1.108 1.5351 1.1093 1.1043 1.535 1.1042 1.1094 1.5341 1.1063 1.1069 1.5341 1.107 1.1063 1.1058 1.1052 1.1055 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 8 8 11 7 7 12 1 1 1 6 6 7 5 5 5 8 8 9 4 4 4 5 5 26 3 3 3 6 6 28 2 2 2 6 6 11 5 5 5 12 12 31 3 3 3 9 9 33 4 4 4 10 10 35 3 3 3 15 15 16 4 4 4 17 17 18 13 13 13 19 19 39 13 13 13 20 20 41 14 14 14 21 21 43 14 14 14 22 22 45 15 15 15 23 23 48 16 16 16 23 23 50 17 17 17 24 24 52 18 18 18 24 24 54 19 19 19 20 20 56 21 21 21 22 22 59 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 47 58 11 13 13 12 14 14 6 7 10 7 10 10 8 9 25 9 25 25 5 26 27 26 27 27 6 28 29 28 29 29 6 11 30 11 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 15 16 37 16 37 37 17 18 38 18 38 38 19 39 40 39 40 40 20 41 42 41 42 42 21 43 44 43 44 44 22 45 46 45 46 46 23 48 49 48 49 49 23 50 51 50 51 51 24 52 53 52 53 53 24 54 55 54 55 55 20 56 57 56 57 57 22 59 60 59 60 60 110.0173 110.9708 104.3598 111.9685 112.6112 106.9217 112.9547 112.8677 105.5284 109.3801 109.2074 113.8179 113.4338 105.4276 114.1743 112.1092 108.1849 104.7766 109.5565 107.8474 105.993 107.7447 113.8688 110.6227 111.0882 107.496 109.2062 106.5133 111.415 110.1092 112.2129 107.2106 104.9086 111.8351 108.1731 105.7547 113.168 112.7707 106.5193 110.1847 111.2484 111.7446 111.7082 105.515 107.421 112.0807 107.0777 112.7714 110.2895 107.07 107.6886 113.263 106.6245 110.561 111.3298 107.3492 110.9402 109.832 110.1124 109.3275 108.4989 108.0686 108.5608 109.1071 111.5409 109.7236 108.9935 108.8985 112.4135 110.2051 108.3932 109.7156 109.8441 106.0629 112.4307 108.3967 109.9925 109.9381 109.8683 106.002 111.0113 109.2564 110.8337 110.162 109.4442 106.014 111.0055 110.8233 109.2925 109.3727 110.1331 106.098 111.1812 109.1114 110.11 109.3369 110.2614 106.7272 111.1526 110.1291 109.0698 110.2785 109.3842 106.7141 111.3892 109.6406 109.9283 109.9142 109.8111 106.0154 111.4235 109.917 109.6298 109.8035 109.9105 106.0124 110.4318 110.0493 109.9834 110.0447 109.9966 106.2522 110.8693 110.1036 109.7542 110.099 109.7556 106.1494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 47 47 47 58 58 58 11 11 11 13 13 13 8 8 8 13 13 13 8 8 8 11 11 11 12 12 12 14 14 14 7 7 7 14 14 14 7 7 7 12 12 12 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 7 7 7 5 5 5 9 9 9 25 25 25 5 5 5 8 8 8 25 25 25 2 2 2 6 6 6 30 30 30 5 5 5 31 31 31 32 32 32 3 3 3 16 16 16 37 37 37 3 3 3 15 15 15 37 37 37 4 4 4 18 18 18 38 38 38 4 4 4 17 17 17 38 38 38 13 13 13 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 15 15 15 48 48 48 49 49 49 16 16 16 50 50 50 51 51 51 17 17 17 52 52 52 53 53 53 18 18 18 54 54 54 55 55 55 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 5 5 5 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 6 7 10 6 11 30 6 28 29 6 28 29 9 33 34 9 33 34 15 16 37 15 16 37 5 26 27 5 26 27 10 35 36 10 35 36 17 18 38 17 18 38 8 9 25 8 9 25 8 9 25 4 26 27 4 26 27 4 26 27 12 31 32 12 31 32 12 31 32 3 28 29 3 28 29 3 28 29 2 11 30 2 11 30 2 11 30 3 33 34 3 33 34 3 33 34 4 35 36 4 35 36 4 35 36 19 39 40 19 39 40 19 39 40 20 41 42 20 41 42 20 41 42 21 43 44 21 43 44 21 43 44 22 45 46 22 45 46 22 45 46 23 48 49 23 48 49 23 48 49 23 50 51 23 50 51 23 50 51 24 52 53 24 52 53 24 52 53 24 54 55 24 54 55 24 54 55 20 56 57 20 56 57 20 56 57 19 56 57 19 56 57 19 56 57 22 59 60 22 59 60 22 59 60 21 59 60 21 59 60 21 59 60 175.5896 52.7666 -62.1419 171.1252 56.9599 -67.8167 24.7692 -94.1132 149.2859 -97.3186 143.7989 27.198 -29.8428 -154.2494 88.6206 91.8214 -32.5851 -149.7152 175.1431 -63.8778 55.0162 57.9042 178.8832 -62.2227 -27.8756 -146.327 94.5442 -152.6243 88.9243 -30.2045 20.2135 -102.3586 139.7951 145.0151 22.4431 -95.4033 -177.8214 -58.2786 62.07 60.7332 -179.724 -59.3754 -60.177 58.7772 177.5702 59.7648 178.719 -62.488 -179.6875 -60.7333 58.0598 -92.6115 23.9152 143.2167 149.6463 -93.827 25.4744 24.7021 141.2288 -99.4698 105.1484 -16.2332 -132.8955 -137.4655 101.1529 -15.5094 -12.2819 -133.6635 109.6742 112.9238 -130.456 -11.1244 -10.1053 106.5149 -134.1535 -125.5774 -8.9571 110.3745 109.0998 -132.539 -8.6105 -126.5472 -8.186 115.7425 -9.8922 108.469 -127.6025 137.5319 -98.481 21.1627 23.8899 147.877 -92.4793 -100.2877 23.6993 143.343 -4.4768 119.7439 -121.0224 115.9054 -119.8739 -0.6402 -126.1412 -1.9205 117.3131 66.9641 -55.7632 -171.4269 -54.3121 -177.0394 67.2969 -171.9534 65.3193 -50.3444 -67.6082 170.6508 55.1735 54.3372 -67.4038 177.1189 172.2484 50.5074 -64.9699 175.9795 54.292 -62.1699 56.823 -64.8644 178.6737 -62.3398 175.9727 59.5108 -175.6012 62.6502 -53.9295 -56.7811 -178.5297 64.8906 62.4401 -59.3085 -175.8882 56.3225 -64.3477 178.8283 179.3249 58.6547 -58.1692 -64.4558 174.874 58.05 -56.3241 -178.8456 64.3596 64.5356 -57.9859 -174.7806 -179.1757 58.3028 -58.492 -56.6752 -178.5584 65.2747 64.4812 -57.402 -173.5688 -179.3334 58.7835 -57.3834 56.6244 -65.3312 178.5183 179.2168 57.2612 -58.8892 -64.5543 173.4901 57.3396 -56.2046 65.4847 -177.7899 64.3327 -173.978 -57.2526 -178.6229 -56.9336 59.7918 56.2031 -65.4889 177.7806 178.6382 56.9462 -59.7843 -64.2951 174.0129 57.2824 55.4619 177.5469 -65.9558 177.1864 -60.7286 55.7687 -66.5559 55.5291 172.0264 -55.4431 -177.5308 65.9738 66.5782 -55.5095 -172.0049 -177.1743 60.7379 -55.7574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 360 360 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 116052 LenC2= 19555 LenP2D= 59464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.17D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00214 0.00321 0.00432 0.00446 0.00464 0.00492 0.00527 0.00543 0.00555 0.00585 0.00640 0.00816 0.00978 0.01195 0.01533 0.01823 0.01829 0.01914 0.01999 0.02090 0.02447 0.02510 0.03277 0.03555 0.03643 0.03683 0.03836 0.03850 0.03865 0.04054 0.04090 0.04139 0.04468 0.04557 0.04681 0.04749 0.04759 0.04810 0.04820 0.04842 0.04918 0.05068 0.05150 0.05189 0.05219 0.05238 0.05287 0.05455 0.05474 0.05498 0.05600 0.05678 0.05710 0.05815 0.05845 0.05940 0.05965 0.06022 0.06247 0.06287 0.06548 0.06661 0.06752 0.07036 0.07507 0.07580 0.07927 0.07972 0.07986 0.08016 0.08094 0.08119 0.08132 0.08151 0.08164 0.08184 0.08246 0.08266 0.08380 0.08408 0.08486 0.08625 0.08840 0.08863 0.09384 0.09851 0.10347 0.11716 0.12003 0.12021 0.12104 0.12160 0.13594 0.14013 0.14191 0.14764 0.15376 0.15755 0.16048 0.16085 0.16264 0.16586 0.18729 0.19050 0.20216 0.20819 0.21156 0.21345 0.22165 0.24430 0.25951 0.26004 0.26440 0.26583 0.26976 0.27092 0.27194 0.27358 0.27611 0.27791 0.27934 0.28047 0.28560 0.28650 0.28693 0.29025 0.29043 0.29324 0.29553 0.30509 0.30837 0.30980 0.31340 0.31471 0.31579 0.31887 0.32057 0.32385 0.32471 0.32584 0.32607 0.32659 0.32679 0.32705 0.32746 0.32798 0.32807 0.32841 0.32859 0.32896 0.32910 0.32927 0.32930 0.32966 0.32993 0.32996 0.33000 0.33046 0.33076 0.33090 0.33109 0.33126 0.33215 0.33221 0.33240 0.33348 0.33501 0.34951 0.36926 0.39087 0.41124 0.50890 0.52398 RFO step: Lambda=-9.59419602D-08. 1 2 0.00108332 0.00000079 0.00000044 0.00000006 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 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 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 2.80519 1.88795 2.79036 1.87137 2.84079 2.80636 2.85227 2.81940 2.84178 2.81388 2.90026 2.92521 2.94903 2.97681 2.92838 2.09439 2.08132 2.11510 2.09163 2.08163 2.93531 2.09656 2.94332 2.08286 2.08359 2.08026 2.09845 2.11104 2.08388 2.92952 2.94032 2.10579 2.92904 2.92828 2.12609 2.92437 2.09221 2.09675 2.92240 2.09792 2.09185 2.92248 2.09583 2.09008 2.92486 2.09061 2.09610 2.92536 2.09298 2.09402 2.92471 2.09380 2.09177 2.92120 2.09217 2.09765 2.92081 2.09758 2.09208 2.09911 2.09336 2.09231 2.09675 1.82072 1.90087 1.79911 1.97125 2.05769 1.81955 2.03287 1.99704 1.87710 1.87517 1.91199 2.01550 2.00456 1.77402 2.00149 1.98735 1.87765 1.81865 1.92015 1.85303 1.75754 1.94533 1.96575 1.95245 1.93504 1.90507 1.88259 1.91027 1.91978 1.91718 1.93921 1.89477 1.89026 1.99152 1.92682 1.79397 1.93037 1.92639 1.82769 1.91250 1.92792 1.96939 1.95035 1.87627 1.84214 1.96235 1.90238 1.99297 1.87799 1.88300 1.82968 1.93100 1.92696 1.92825 1.96688 1.88162 1.97249 1.89809 1.91868 1.89056 1.89046 1.89184 1.92663 1.94742 1.90951 1.91885 1.87944 1.88012 1.97378 1.94139 1.86184 1.93720 1.89894 1.84392 1.95834 1.88531 1.92234 1.91852 1.91760 1.85885 1.95358 1.88596 1.92489 1.91872 1.90883 1.86990 1.95023 1.92746 1.89025 1.90463 1.91895 1.87062 1.93150 1.91316 1.91853 1.90196 1.92532 1.87233 1.94599 1.91998 1.89018 1.92385 1.90421 1.87797 1.94512 1.91383 1.90846 1.92713 1.90539 1.86194 1.94925 1.90665 1.91197 1.90438 1.92735 1.86207 1.93531 1.90436 1.92417 1.90977 1.92420 1.86454 1.93058 1.92630 1.90691 1.92505 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2.98907 0.96544 0.97334 -1.14410 3.11546 3.02097 0.90353 -1.12009 3.12282 1.00766 -1.03097 0.96697 -1.14818 3.09637 -1.07684 3.09119 1.05256 -3.10673 1.05290 -0.99053 -0.96309 -3.08664 1.15311 1.08030 -1.04325 -3.08668 0.98887 -1.10940 3.11988 -3.09829 1.08663 -0.96728 -1.07651 3.10841 1.05450 -0.98697 -3.12688 1.10826 1.11130 -1.02862 -3.07666 -3.13176 1.01151 -1.03654 -0.97812 -3.11732 1.13003 1.11799 -1.02121 -3.05704 -3.11670 1.02729 -1.00855 0.97509 -1.13323 3.11607 3.11176 1.00343 -1.03045 -1.12440 3.05046 1.01658 -0.94918 1.15551 -3.08516 1.15577 -3.02273 -0.98021 -3.07621 -0.97152 1.07100 0.95767 -1.14381 3.09363 3.09536 0.99389 -1.05186 -1.12927 3.05245 1.00670 0.96018 3.09549 -1.13977 3.09172 -1.05615 0.99177 -1.14977 0.98554 3.03346 -0.96058 -3.09662 1.13931 1.14907 -0.98696 -3.03423 -3.09275 1.05440 -0.99286 -0.00004 0.00003 -0.00005 0.00000 -0.00001 0.00008 0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 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1.87521 1.91187 2.01550 2.00458 1.77396 2.00148 1.98735 1.87780 1.81866 1.92009 1.85292 1.75749 1.94521 1.96593 1.95249 1.93503 1.90504 1.88262 1.91049 1.91969 1.91725 1.93906 1.89470 1.89028 1.99152 1.92687 1.79395 1.93035 1.92636 1.82764 1.91273 1.92771 1.96951 1.95029 1.87625 1.84214 1.96253 1.90230 1.99305 1.87793 1.88286 1.82977 1.93119 1.92679 1.92830 1.96678 1.88157 1.97266 1.89786 1.91889 1.89042 1.89052 1.89176 1.92657 1.94749 1.90958 1.91881 1.87943 1.88011 1.97381 1.94140 1.86188 1.93718 1.89890 1.84390 1.95820 1.88541 1.92237 1.91859 1.91757 1.85882 1.95356 1.88599 1.92485 1.91873 1.90888 1.86988 1.95022 1.92744 1.89028 1.90465 1.91895 1.87061 1.93139 1.91314 1.91861 1.90196 1.92535 1.87235 1.94605 1.91998 1.89017 1.92389 1.90409 1.87800 1.94508 1.91388 1.90846 1.92712 1.90542 1.86192 1.94924 1.90664 1.91199 1.90441 1.92734 1.86204 1.93521 1.90439 1.92415 1.90978 1.92429 1.86453 1.93061 1.92629 1.90692 1.92506 1.90703 1.86668 2.90838 0.72822 -1.18518 -3.06528 1.23188 -0.94945 0.47619 -1.60934 2.59354 -1.76336 2.43430 0.35399 -0.70860 -2.89220 1.30408 1.47557 -0.70803 -2.79494 2.85343 -1.32993 0.73868 0.75668 2.85651 -1.35807 -0.83850 -2.91168 1.22338 -3.05707 1.15293 -0.99520 0.55234 -1.52676 2.67494 2.79304 0.71394 -1.36754 -3.10413 -0.96499 1.11385 1.05113 -3.09292 -1.01407 -0.92546 1.16722 -3.06760 1.16779 -3.02271 -0.97435 -3.05864 -0.96596 1.08241 -1.22429 0.84360 2.97457 2.96455 -1.25074 0.88023 0.78294 2.85083 -1.30138 1.53360 -0.58350 -2.64743 -2.63526 1.53082 -0.53310 -0.44638 -2.56348 1.65578 2.11661 -2.08534 0.01136 -0.06751 2.01373 -2.17275 -2.04741 0.03382 2.13053 1.62866 -2.54133 -0.48503 -2.46145 -0.34825 1.70806 -0.43405 1.67915 -2.54773 2.70840 -1.41028 0.67905 0.66594 2.83045 -1.36341 -1.39318 0.77132 2.86066 -0.04861 2.03243 -2.14479 2.03064 -2.17150 -0.06554 -2.13569 -0.05465 2.05132 1.12156 -1.07224 -3.07481 -0.98252 3.10687 1.10430 -3.03090 1.05849 -0.94408 -1.17651 2.98917 0.96549 0.97348 -1.14403 3.11548 3.02106 0.90355 -1.12012 3.12294 1.00777 -1.03083 0.96709 -1.14808 3.09651 -1.07668 3.09134 1.05274 -3.10674 1.05290 -0.99052 -0.96316 -3.08671 1.15305 1.08018 -1.04337 -3.08679 0.98910 -1.10909 3.12013 -3.09803 1.08697 -0.96700 -1.07631 3.10868 1.05471 -0.98717 -3.12717 1.10794 1.11119 -1.02882 -3.07689 -3.13188 1.01130 -1.03677 -0.97820 -3.11739 1.12996 1.11795 -1.02125 -3.05708 -3.11673 1.02726 -1.00857 0.97509 -1.13327 3.11606 3.11173 1.00337 -1.03048 -1.12442 3.05041 1.01655 -0.94927 1.15538 -3.08528 1.15559 -3.02294 -0.98042 -3.07634 -0.97169 1.07083 0.95784 -1.14361 3.09377 3.09560 0.99415 -1.05165 -1.12905 3.05268 1.00689 0.96019 3.09552 -1.13980 3.09176 -1.05610 0.99177 -1.14975 0.98558 3.03345 -0.96056 -3.09661 1.13936 1.14910 -0.98695 -3.03417 -3.09274 1.05440 -0.99282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000010 0.005224 0.001083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.007754e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 5 47 9 58 8 11 13 7 12 14 6 7 10 8 9 25 26 27 28 29 11 30 12 31 32 33 34 35 36 15 16 37 17 18 38 19 39 40 20 41 42 21 43 44 22 45 46 23 48 49 23 50 51 24 52 53 24 54 55 56 57 59 60 1.4844 0.9991 1.4766 0.9903 1.5033 1.4851 1.5094 1.492 1.5038 1.489 1.5348 1.548 1.5606 1.5753 1.5496 1.1083 1.1014 1.1193 1.1068 1.1016 1.5533 1.1095 1.5575 1.1022 1.1026 1.1008 1.1105 1.1171 1.1027 1.5502 1.556 1.1143 1.55 1.5496 1.1251 1.5475 1.1072 1.1096 1.5465 1.1102 1.107 1.5465 1.1091 1.106 1.5478 1.1063 1.1092 1.548 1.1076 1.1081 1.5477 1.108 1.1069 1.5458 1.1071 1.11 1.5456 1.11 1.1071 1.1108 1.1078 1.1072 1.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 8 8 11 7 7 12 1 1 1 6 6 7 5 5 5 8 8 9 4 4 4 5 5 26 3 3 3 6 6 28 2 2 2 6 6 11 5 5 5 12 12 31 3 3 3 9 9 33 4 4 4 10 10 35 3 3 3 15 15 16 4 4 4 17 17 18 13 13 13 19 19 39 13 13 13 20 20 41 14 14 14 21 21 43 14 14 14 22 22 45 15 15 15 23 23 48 16 16 16 23 23 50 17 17 17 24 24 52 18 18 18 24 24 54 19 19 19 20 20 56 21 21 21 22 22 59 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 47 58 11 13 13 12 14 14 6 7 10 7 10 10 8 9 25 9 25 25 5 26 27 26 27 27 6 28 29 28 29 29 6 11 30 11 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 15 16 37 16 37 37 17 18 38 18 38 38 19 39 40 39 40 40 20 41 42 41 42 42 21 43 44 43 44 44 22 45 46 45 46 46 23 48 49 48 49 49 23 50 51 50 51 51 24 52 53 52 53 53 24 54 55 54 55 55 20 56 57 56 57 57 22 59 60 59 60 60 104.3196 108.9121 103.0812 112.9444 117.8968 104.2526 116.4749 114.4222 107.5497 107.4396 109.5488 115.4797 114.8528 101.644 114.6767 113.8667 107.5815 104.201 110.0163 106.1709 100.6994 111.4594 112.629 111.8672 110.8696 109.1527 107.8643 109.4504 109.9951 109.8461 111.1087 108.5626 108.3039 114.1058 110.3989 102.7868 110.6018 110.3738 104.7187 109.5782 110.4617 112.8376 111.7466 107.5024 105.5466 112.4342 108.9981 114.1888 107.6008 107.8882 104.8332 110.6384 110.4069 110.4804 112.6938 107.8088 113.0156 108.7527 109.9324 108.3212 108.3155 108.3945 110.3877 111.5791 109.4068 109.9422 107.684 107.7231 113.0894 111.2332 106.6757 110.9932 108.8015 105.649 112.2044 108.0202 110.1418 109.9231 109.8705 106.504 111.9319 108.0578 110.2883 109.9348 109.368 107.1372 111.7402 110.4354 108.3035 109.1275 109.9479 107.1786 110.6668 109.6161 109.9239 108.9741 110.313 107.2763 111.4971 110.007 108.2991 110.2287 109.103 107.5998 111.4471 109.6546 109.3469 110.4165 109.1708 106.6815 111.6839 109.2431 109.548 109.1127 110.429 106.6886 110.8849 109.1119 110.2469 109.422 110.2487 106.8302 110.6139 110.3688 109.2581 110.2975 109.2643 106.9554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 47 47 47 58 58 58 11 11 11 13 13 13 8 8 8 13 13 13 8 8 8 11 11 11 12 12 12 14 14 14 7 7 7 14 14 14 7 7 7 12 12 12 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 7 7 7 5 5 5 9 9 9 25 25 25 5 5 5 8 8 8 25 25 25 2 2 2 6 6 6 30 30 30 5 5 5 31 31 31 32 32 32 3 3 3 16 16 16 37 37 37 3 3 3 15 15 15 37 37 37 4 4 4 18 18 18 38 38 38 4 4 4 17 17 17 38 38 38 13 13 13 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 14 14 14 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 15 15 15 48 48 48 49 49 49 16 16 16 50 50 50 51 51 51 17 17 17 52 52 52 53 53 53 18 18 18 54 54 54 55 55 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 5 5 5 9 9 9 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 7 7 7 7 7 7 12 12 12 12 12 12 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 6 7 10 6 11 30 6 28 29 6 28 29 9 33 34 9 33 34 15 16 37 15 16 37 5 26 27 5 26 27 10 35 36 10 35 36 17 18 38 17 18 38 8 9 25 8 9 25 8 9 25 4 26 27 4 26 27 4 26 27 12 31 32 12 31 32 12 31 32 3 28 29 3 28 29 3 28 29 2 11 30 2 11 30 2 11 30 3 33 34 3 33 34 3 33 34 4 35 36 4 35 36 4 35 36 19 39 40 19 39 40 19 39 40 20 41 42 20 41 42 20 41 42 21 43 44 21 43 44 21 43 44 22 45 46 22 45 46 22 45 46 23 48 49 23 48 49 23 48 49 23 50 51 23 50 51 23 50 51 24 52 53 24 52 53 24 52 53 24 54 55 24 54 55 24 54 55 20 56 57 20 56 57 20 56 57 19 56 57 19 56 57 19 56 57 22 59 60 22 59 60 22 59 60 21 59 60 21 59 60 21 59 166.687 41.7777 -67.858 -175.6975 70.5115 -54.4702 27.2722 -92.2065 148.5998 -101.0425 139.4788 20.2851 -40.5924 -165.6912 74.7312 84.5676 -40.5312 -160.1088 163.5312 -76.1443 42.3846 43.3851 163.7097 -77.7615 -48.0802 -166.867 70.0544 -175.1705 66.0427 -57.036 31.7293 -87.3825 153.3543 160.0826 40.9708 -78.2924 -177.8868 -55.32 63.7852 60.228 -177.2053 -58.1001 -52.9908 66.9105 -175.7241 66.9368 -173.1619 -55.7966 -175.2157 -55.3144 62.0509 -70.1788 48.3113 170.4084 169.8334 -71.6764 50.4207 44.8349 163.3251 -74.5778 87.9458 -33.3422 -151.5975 -150.9162 87.7957 -30.4595 -25.5003 -146.7883 94.9564 121.2846 -119.4879 0.6524 -3.8555 115.372 -124.4877 -117.3048 1.9226 122.0629 93.3083 -145.6139 -27.7935 -141.0376 -19.9597 97.8606 -24.8697 96.2081 -145.9715 155.1783 -80.8209 38.8989 38.1546 162.1554 -78.1248 -79.8266 44.1741 163.894 -2.8831 116.3349 -122.9971 116.2317 -124.5503 -3.8823 -122.4818 -3.2638 117.4042 64.2914 -61.4029 -176.1416 -56.2794 178.0264 63.2876 -173.6508 60.655 -54.0838 -67.4185 171.2611 55.3159 55.7682 -65.5522 178.5026 173.089 51.7686 -64.1767 178.9242 57.7348 -59.0701 55.4035 -65.7859 177.4092 -61.6986 177.112 60.3071 -178.0028 60.3268 -56.7531 -55.1811 -176.8515 66.0685 61.8967 -59.7737 -176.8537 56.6581 -63.5638 178.7562 -177.5189 62.2592 -55.4208 -61.6796 178.0985 60.4184 -56.5489 -179.1572 63.4985 63.6728 -58.9355 -176.2798 -179.4365 57.9552 -59.3891 -56.0423 -178.6095 64.7458 64.0563 -58.5109 -175.1556 -178.5736 58.8592 -57.7855 55.8686 -64.9295 178.5375 178.2905 57.4923 -59.0406 -64.4232 174.7786 58.2456 -54.3839 66.2056 -176.7666 66.2208 -173.1897 -56.1619 -176.2538 -55.6643 61.3635 54.8703 -65.5352 177.252 177.3512 56.9457 -60.2671 -64.7022 174.8923 57.6795 55.0143 177.3583 -65.3042 177.1428 -60.5132 56.8243 -65.8769 56.4671 173.8047 -55.0373 -177.423 65.2774 65.8369 -56.5489 -173.8484 -177.2015 60.4128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:24,23,21,22,19,20,17,18,15,16,10,12,8,11,7,14,13,6,9,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:60OONNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s3s6;s2s6;s5;s3s9;s4s10;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s2;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4525222 0.1032058 0.0902109 -9.93621 -9.92034 -9.91075 -9.90953 -9.90275 -9.90049 -9.89776 -9.89228 -9.88527 -9.88521 -9.88490 -9.88355 -9.88338 -9.88246 -9.87254 -9.87011 -9.86968 -9.86817 -9.86650 -0.93939 -0.93195 -0.83447 -0.82664 -0.74886 -0.73416 -0.71075 -0.68050 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-0.00614 0.05665 0.00642 -0.00752 0.02451 0.01033 0.02159 0.00887 -0.00236 -0.02282 0.00505 -0.01205 0.01751 -0.02045 0.00568 0.01615 -0.00855 -0.06684 -0.04604 0.05063 -0.03980 -0.00902 0.00649 0.00451 -0.08969 0.17740 0.04414 -0.02522 -0.00813 0.00520 0.00079 0.00241 0.00077 -0.00073 0.00018 -0.00021 0.00445 0.00774 -0.01570 -0.10746 -0.04795 -0.08416 0.26170 0.10178 -0.05226 -0.17621 0.21391 0.03071 -0.29510 -0.23239 -0.35217 -0.05781 -0.05375 0.06276 0.01524 -0.31717 -0.18506 0.26647 0.58562 0.44972 -0.02383 -0.09979 -0.20002 0.25752 0.32202 -0.32441 0.30449 0.32504 -0.12309 0.97267 0.16861 0.14686 -0.53845 0.51646 0.30145 0.20138 0.69685 -0.38754 0.36413 0.12594 0.37467 -0.38915 -0.20073 0.11139 0.42871 1.07820 -0.34488 0.30561 -0.37739 0.71867 0.12871 0.36501 0.17639 -0.21267 -0.08774 -0.14529 -0.41746 0.06140 0.15039 -0.45500 0.17819 0.38448 -0.06938 0.27563 -0.04041 -0.11901 -0.01730 0.00027 -0.00391 0.03266 -0.22984 0.51831 0.07771 0.23244 -0.61055 -0.07322 -0.30555 -0.05498 0.24813 0.40561 -0.11872 0.21447 -0.39654 0.44712 -0.14784 -0.15300 0.13833 0.44708 -0.67471 0.25609 -0.08649 -0.12478 0.10800 -0.15021 -0.19387 0.59405 -0.27086 -0.05778 -0.22383 -0.47076 0.34772 -0.16041 0.17328 -0.20972 0.03685 0.00205 0.06828 -0.02950 -0.01764 -0.02155 -0.21659 0.25670 0.03391 -0.42830 -0.03134 0.84739 -1.76099 0.65138 -1.02383 0.66417 0.55746 0.19101 0.15218 -0.27192 0.43485 -0.05936 1.17963 -0.38809 -0.03198 0.18869 0.26996 0.13888 0.24622 0.34051 -0.06461 0.26020 0.16853 -0.04760 0.27586 -1.26698 -0.05537 -0.24492 -0.22198 0.02088 0.16891 0.02179 -0.37943 0.13654 0.05432 -0.18748 0.04637 0.25935 -0.54190 1.60051 0.27255 -0.54295 -0.23734 -0.88790 0.01724 0.20414 1.06726 1.23911 0.13439 0.56074 -1.16515 0.34130 -0.05921 0.33961 0.02139 0.40041 -0.43974 -0.14346 -0.32554 -0.25359 -0.20812 -0.09375 0.32639 -0.03827 -0.18080 -0.30884 0.04475 -0.06408 -0.15020 0.09975 0.15031 -0.29812 -0.02151 -0.00413 1.07595 0.00556 -0.02382 0.04366 -0.04160 0.02761 -0.04642 -0.02824 0.02750 0.04730 -0.01521 0.00676 0.00609 -0.01141 0.03286 -0.01462 -0.09964 -0.04685 0.00077 0.00466 -0.00595 0.01262 -0.00153 0.01250 0.07028 -0.06292 -0.00153 -0.00668 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 1.6870 1.1714 0.7068 2.1721 -147.6879 -143.5758 -149.5023 -7.4913 -1.9683 0.7027 -0.7659 3.3462 -2.5803 -7.4913 -1.9683 0.7027 42.4320 58.7600 43.4619 -15.7983 43.5628 7.4472 5.1599 6.2505 10.8489 11.9115 -13227.4991 -2428.3773 -805.8233 -91.6053 -96.4884 -90.1225 159.7085 -82.3970 207.4324 -2538.5770 -2314.8898 -562.8862 17.3087 22.6455 1.8747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:24,23,21,22,19,20,17,18,15,16,10,12,8,11,7,14,13,6,9,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:60OONNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s3s6;s2s6;s5;s3s9;s4s10;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s2;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4611619 0.0989249 0.0872045 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= 297 297 297 297 297 MxSgAt= 60 MxSgA2= 60. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 116052 LenC2= 19425 LenP2D= 58895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.29D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 296 296 296 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1041.68913836389 -1041.81926075873 -0.130122394837 -1042.21681624314 -0.397555484409 -1042.22025817392 -0.003441930785 -1042.22702543057 -0.006767256645 -1042.22710866043 -0.000083229866 -1042.22712901326 -0.000020352831 -1042.22717995955 -0.000050946283 -1042.22719657996 -0.000016620414 -1042.22719542171 0.000001158253 -1042.22719702273 -0.000001601018 -1042.22719702851 -0.000000005782 -1042.22719702867 -0.000000000164 -1042.22719702869 -0.000000000013 -1042.22719703 14 1.037335090628e+03 -6.959701891222e+03 2.613780335289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314446 IEndB= 314446 NGot= 402653184 MDV= 402453035 LenX= 402453035 LenY= 402355250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.63718934e-01 4.60869115e-01 2.78090089e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018031703 -0.004497044 0.019623721 0.014445879 0.011684369 -0.019026185 0.000077035 0.002240482 0.014655210 -0.001469769 0.003226987 -0.018357691 0.007841284 -0.001924224 -0.009146848 0.004140833 -0.001288035 -0.001438828 0.002817229 -0.002725666 0.007214415 -0.004517678 -0.008716703 -0.010046818 0.000363361 -0.001336606 -0.000137384 0.000909535 0.008395116 -0.005404335 -0.004756695 -0.008236397 -0.003327715 0.009207146 0.001472312 0.012879635 0.004599470 0.004202891 0.008194696 -0.008596021 0.000764538 0.021299700 0.000640667 0.003075177 0.000177976 0.004345866 0.000276838 0.000643922 0.000486971 0.002311092 -0.001995712 -0.001917269 -0.000212515 -0.002668950 -0.005590524 0.002641822 -0.003538240 0.000982346 -0.004918199 -0.004689513 0.007394054 0.003066337 0.002532755 0.000273743 -0.008252115 -0.000534994 -0.004450528 -0.003300185 -0.003657428 0.006173806 -0.003412487 -0.001019365 -0.004210473 0.000758551 0.008857941 -0.003352497 0.001763150 -0.004810710 0.002706128 0.001537857 -0.006112459 0.003296799 0.000865478 0.001127313 -0.002959802 0.005024838 -0.003108896 -0.001166715 -0.006714234 0.002496927 -0.001772284 -0.001883507 0.000379855 0.000640302 -0.002384324 -0.000496463 0.003497673 -0.002004084 -0.002852807 0.004930196 0.004052205 0.000217472 0.002147090 -0.002124176 -0.003420362 0.001027586 0.003043273 -0.004170207 -0.004871763 -0.003933602 -0.005204259 -0.001778488 0.001322475 -0.000932592 -0.001219589 -0.002034735 0.003584492 0.000645412 -0.001153387 0.001519844 -0.000735908 0.000326575 0.002009811 -0.001922484 -0.001042227 0.002530020 -0.001812948 -0.002285019 -0.000416648 -0.000834548 0.001315643 -0.001349731 -0.001201654 0.000542638 -0.001603363 0.001114367 0.002403097 0.000992603 0.005362843 -0.000666972 0.004025141 0.000622782 -0.000993004 0.000879610 -0.002443641 0.000885829 0.001202713 0.000527279 -0.002646958 0.000959322 -0.000623090 0.000933328 0.001371813 0.000949458 0.000640872 0.000461735 -0.000735188 -0.000347461 -0.002168379 0.000427872 0.001517196 -0.001649141 -0.000258050 -0.001176290 -0.000042540 0.000582224 0.000182738 0.003264190 -0.001462371 -0.001049564 -0.000991428 -0.010466864 0.011069744 0.000326967 0.001334927 -0.000650166 -0.000738236 -0.001353618 0.000366440 0.001628431 0.021299700 0.005165297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1042.24743957469 -1042.24739476837 0.000044806317 -1042.24747945594 -0.000084687566 -1042.24749090940 -0.000011453461 -1042.24748953955 0.000001369846 -1042.24749168789 -0.000002148338 -1042.24749170225 -0.000000014360 -1042.24749170238 -0.000000000130 -1042.24749170236 0.000000000025 -1042.24749170 9 1.036804882927e+03 -6.922104272932e+03 2.595236557744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314446 IEndB= 314446 NGot= 402653184 MDV= 402453035 LenX= 402453035 LenY= 402355250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.754770 -18.740350 -13.993073 -13.970064 -9.949239 -9.936509 -9.925186 -9.916078 -9.914923 -9.903493 -9.902989 -9.901994 -9.893579 -9.890778 -9.890349 -9.889422 -9.888449 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13227 0.85949 0.93562 0.92493 1.14428 1.34961 0.97473 0.39887 0.53165 0.21786 1.13230 0.85949 0.94177 0.90725 1.18277 1.09211 1.18703 0.42211 0.30237 0.43062 1.15953 0.83066 0.83839 0.79756 1.00198 0.96231 1.00494 0.21161 0.16417 0.16533 1.15953 0.83065 0.83594 0.81011 0.89053 0.89634 1.18413 0.07803 0.08084 0.37740 1.17447 0.81378 0.74505 0.49628 0.87129 0.87955 0.76161 0.05826 -0.00229 -0.07460 1.17431 0.81390 0.72560 0.61012 0.87404 0.86313 0.89556 0.08219 0.02422 0.12880 1.17434 0.81407 0.72932 0.66990 0.81670 0.90133 0.91731 0.07569 0.14069 0.25146 1.17432 0.81407 0.72780 0.68576 0.78887 0.90386 0.93943 0.07690 0.13355 0.21699 1.17444 0.81398 0.74603 0.56587 0.88828 0.82291 0.83905 0.06140 0.12003 0.10742 1.17423 0.81410 0.71921 0.66494 0.86050 0.88963 0.93842 0.07708 0.13943 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0.88202 0.87229 0.90724 0.11286 0.09267 0.18954 1.17428 0.81427 0.72408 0.61479 0.89118 0.86838 0.90391 0.12913 0.08301 0.18667 0.50667 0.22844 0.51341 0.25135 0.51663 0.28233 0.51664 0.26808 0.51611 0.26621 0.51813 0.23770 0.51227 0.25864 0.51153 0.22485 0.51635 0.28040 0.51088 0.26943 0.51737 0.28310 0.51721 0.26489 0.50929 0.22216 0.51397 0.29362 0.51900 0.30133 0.51458 0.28603 0.51496 0.28968 0.51812 0.29524 0.51153 0.27878 0.51905 0.26396 0.51948 0.25991 0.51164 0.27822 0.48848 0.16151 0.51175 0.27175 0.51752 0.29678 0.51749 0.29747 0.51106 0.27056 0.51581 0.28447 0.51466 0.29124 0.51459 0.29109 0.51574 0.28423 0.51598 0.29871 0.51698 0.28991 0.49845 0.16860 0.51635 0.28438 0.51425 0.29286 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 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13234 0.85942 0.93928 0.93866 1.12273 1.30235 1.01195 0.37110 0.50957 0.29568 1.13236 0.85944 0.94483 0.92133 1.21344 0.99808 1.22204 0.45028 0.25164 0.46300 1.15944 0.83080 0.83130 0.77696 1.01407 0.98554 0.99347 0.20514 0.17728 0.13122 1.15946 0.83075 0.82755 0.80814 0.92511 0.91427 1.15312 0.11737 0.08781 0.33475 1.17452 0.81377 0.74219 0.51607 0.89401 0.86285 0.73527 0.05947 0.00840 -0.06275 1.17431 0.81392 0.72398 0.60986 0.86754 0.86151 0.90281 0.04621 0.02600 0.14769 1.17433 0.81407 0.72789 0.65809 0.82913 0.92924 0.87682 0.08354 0.19903 0.18766 1.17434 0.81411 0.72860 0.68825 0.79147 0.89629 0.93881 0.08754 0.13759 0.21308 1.17447 0.81396 0.74153 0.57995 0.89039 0.75657 0.88687 0.07835 0.06606 0.18694 1.17426 0.81412 0.72107 0.64194 0.84754 0.88742 0.93898 0.06985 0.13512 0.30238 1.17433 0.81406 0.72941 0.66084 0.90560 0.79534 0.93710 0.16407 0.11577 0.20130 1.17435 0.81415 0.72898 0.63854 0.90083 0.78101 0.94057 0.12430 0.06170 0.22542 1.17440 0.81406 0.72721 0.61358 0.91597 0.87225 0.78633 0.07909 0.03225 0.01987 1.17440 0.81410 0.73157 0.54970 0.80000 0.87436 0.90176 -0.02263 0.02558 0.12148 1.17429 0.81418 0.72150 0.65846 0.85844 0.90492 0.89538 0.05169 0.17999 0.19889 1.17432 0.81415 0.72395 0.63746 0.88833 0.86132 0.90160 0.14397 0.08865 0.19565 1.17429 0.81418 0.72223 0.63854 0.86467 0.90981 0.88757 0.08084 0.18950 0.16852 1.17429 0.81418 0.72211 0.63852 0.88218 0.85796 0.92128 0.11963 0.10316 0.21749 1.17429 0.81426 0.72258 0.62871 0.87733 0.86533 0.91223 0.12423 0.08974 0.18282 1.17429 0.81427 0.72316 0.62297 0.84770 0.89967 0.90843 0.04894 0.15490 0.19137 1.17430 0.81425 0.72171 0.63231 0.87452 0.86373 0.91591 0.13420 0.07676 0.19343 1.17430 0.81424 0.72184 0.63243 0.85584 0.90727 0.89047 0.07301 0.17253 0.16046 1.17432 0.81427 0.72397 0.61987 0.88731 0.85878 0.90272 0.13560 0.08103 0.18533 1.17430 0.81428 0.72363 0.62277 0.89925 0.86359 0.89060 0.14448 0.08640 0.16420 0.51245 0.23422 0.51681 0.23241 0.51076 0.30264 0.51784 0.26414 0.51619 0.25932 0.51615 0.23814 0.51254 0.25594 0.51256 0.22715 0.51902 0.25795 0.51242 0.26838 0.51339 0.29265 0.51901 0.25504 0.51557 0.22037 0.51242 0.31525 0.51760 0.29343 0.51282 0.28876 0.51354 0.29726 0.51684 0.29019 0.51136 0.28603 0.51802 0.26645 0.51743 0.27283 0.51122 0.28622 0.47473 0.17120 0.51391 0.27261 0.51558 0.29961 0.51557 0.30218 0.51077 0.26766 0.51494 0.28534 0.51323 0.29596 0.51329 0.29533 0.51487 0.28514 0.51408 0.30287 0.51571 0.29150 0.49059 0.17469 0.51519 0.28626 0.51323 0.29634 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 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.483071 -0.456442 -0.105232 -0.158343 0.256208 -0.173818 -0.479794 -0.470065 -0.175083 -0.532692 -0.497809 -0.389854 -0.034996 0.029675 -0.457759 -0.429399 -0.450152 -0.450801 -0.391524 -0.385718 -0.401119 -0.402383 -0.383204 -0.383505 0.253329 0.250777 0.186605 0.218018 0.224493 0.245715 0.231516 0.260288 0.223023 0.219207 0.193964 0.225947 0.264053 0.172327 0.188977 0.198416 0.189204 0.192966 0.202601 0.215523 0.209746 0.202559 0.354070 0.213483 0.184811 0.182257 0.221566 0.199719 0.190809 0.191383 0.199990 0.183049 0.192790 0.334720 0.198557 0.190422 0.00000 9.09497797e-01 3.36658495e-01 1.67813803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3117 0.8557 0.4265 2.5016 -142.7164 -144.5366 -150.8154 -7.2257 -3.1811 2.0775 3.3064 1.4862 -4.7926 -7.2257 -3.1811 2.0775 52.5851 58.5806 43.2809 -11.6718 43.9425 19.7560 11.4027 0.6805 22.2842 3.4724 -13707.1389 -2316.7122 -886.1141 -167.2951 -106.1733 -150.8140 241.5785 -91.4930 244.3872 -2619.0578 -2429.7428 -588.6938 52.3182 -18.0679 5.8957 0 -1042.2474917 8.707E-9 2.108E-5 2.4582231,1.1049645,-3.5631876,-5.3721591,-2.3650784,1.5445572 C01 [X(C20H36N2O2)] 0.9094978 0.3366585 0.1678138 @ 0.000004092 0.000047101 -0.000038924 -0.000022431 -0.000042733 0.000022511 -0.000024238 -0.000094284 0.000017984 -0.000000062 -0.000010915 0.000036385 -0.000059103 -0.000009946 0.000050293 0.000080135 0.000021827 0.000027700 0.000002160 -0.000009436 -0.000070710 -0.000055000 -0.000005813 -0.000023054 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0.000012308 -0.000005679 -0.000006472 0.000014276 0.000010197 -0.000028161 0.000033268 -0.000004000 0.000000576 0.000015270 -0.000017045 -0.000032311 0.000008817 -0.000006012 -0.000003292 -0.000001713 0.000011799 -0.000007206 0.000004310 0.000003110 -0.000020345 0.000008274 0.000001192 0.000002319 -0.000000299 -0.000005841 0.000005319 -0.000002082 -0.000004389 0.000006369 -0.000003095 0.000001717 0.000005373 0.000000055 0.000018765 -0.000016912 0.000011960 0.000014548 -0.000003811 -0.000004083 -0.000003038 -0.000001231 0.000000483 0.000009815 -0.000009322 -0.000004125 -0.000011202 0.000011062 0.000004729 0.000005076 0.000004882 0.000001792 0.000000298 0.000007338 -0.000000279 0.000001038 0.000000781 -0.000003057 0.000002277 -0.000000957 -0.000003445 0.000003016 -0.000008316 0.000001785 -0.000010277 -0.000000809 0.000002491 0.000005655 0.000000803 0.000004845 0.000006205 0.000000984 0.000004562 0.000003485 -0.000001787 0.000005861 300.2261999999998 AuxInfo=1/0/N:24,23,21,22,19,20,17,18,15,16,10,12,8,11,7,14,13,6,9,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:60OONNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s3s6;s2s6;s5;s3s9;s4s10;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s2;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000235701 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C20H36N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:24,23,21,22,19,20,17,18,15,16,10,12,8,11,7,14,13,6,9,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:60OONNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s3s6;s2s6;s5;s3s9;s4s10;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s2;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31765.inp" -scrdir="/scratch/" chk=000235701-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000235701 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000454 0.000078 0.065808 0.022323 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.803859e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2247.8153558654 312 720 312 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 60 60 60 1.00e+00 60 T C20H36N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:24,23,21,22,19,20,17,18,15,16,10,12,8,11,7,14,13,6,9,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/rA:60OONNCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s4s5;s3s6;s2s6;s5;s3s9;s4s10;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s2;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4611619 0.0989249 0.0872045 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 116052 LenC2= 19425 LenP2D= 58895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.29D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 296 296 296 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1041.73125003173 -1041.85699973497 -0.125749703249 -1042.23411062503 -0.377110890055 -1042.23766709199 -0.003556466957 -1042.24703836461 -0.009371272626 -1042.24715828613 -0.000119921522 -1042.24718756221 -0.000029276078 -1042.24738542237 -0.000197860156 -1042.24739979827 -0.000014375907 -1042.24739868987 0.000001108403 -1042.24740025691 -0.000001567033 -1042.24740027141 -0.000000014502 -1042.24740027164 -0.000000000236 -1042.24740027166 -0.000000000021 -1042.24740027163 0.000000000032 -1042.24740027 15 1.036805289469e+03 -6.922104751750e+03 2.595236706144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314974 IEndB= 314974 NGot= 402653184 MDV= 402452507 LenX= 402452507 LenY= 402354722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652268 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 980000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 2.01D+02 1.89D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.42D+01 4.67D-01. 180 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 4.00D-02 1.34D-02. 180 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.00D-05 1.51D-04. 100 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 5.95D-10 1.89D-06. 8 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 3.92D-14 1.90D-08. 1 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 2.46D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 832 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.186 -2.165 221.812 -1.929 3.334 186.909 361.522 -0.868 357.997 -7.504 -7.427 344.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9055.100S 2017-12-17T04:27:40.000+01:00 -18.75477 -18.74035 -13.99307 -13.97008 -9.94923 -9.93650 -9.92518 -9.91608 -9.91492 -9.90350 -9.90298 -9.90200 -9.89357 -9.89077 -9.89034 -9.88941 -9.88844 -9.88815 -9.88442 -9.87827 -9.87425 -9.87332 -9.87093 -9.86756 -0.92086 -0.91469 -0.84243 -0.82838 -0.74905 -0.73283 -0.70834 -0.68019 -0.66942 -0.65735 -0.65033 -0.64818 -0.63167 -0.62242 -0.55979 -0.54890 -0.54442 -0.53022 -0.52181 -0.51285 -0.50372 -0.49345 -0.48958 -0.46593 -0.46180 -0.44773 -0.43098 -0.42053 -0.41390 -0.41154 -0.40237 -0.38978 -0.38581 -0.38520 -0.38448 -0.37631 -0.37107 -0.36668 -0.35669 -0.35349 -0.34251 -0.33742 -0.33249 -0.32982 -0.32178 -0.31801 -0.31694 -0.31377 -0.31184 -0.30834 -0.30091 -0.30053 -0.29660 -0.29501 -0.28556 -0.28076 -0.27559 -0.27503 -0.27194 -0.26456 -0.25904 -0.25732 -0.25470 -0.24276 -0.23919 -0.21753 -0.20575 -0.17239 -0.14317 0.03766 0.06031 0.07859 0.08191 0.08487 0.08957 0.09574 0.09908 0.09984 0.10556 0.10915 0.11087 0.11184 0.11540 0.11763 0.12175 0.12553 0.12783 0.13188 0.14054 0.14235 0.14379 0.14876 0.15152 0.15528 0.15917 0.16241 0.16514 0.17030 0.17371 0.17618 0.17725 0.18250 0.18522 0.19075 0.19159 0.19284 0.19676 0.19786 0.20028 0.20285 0.20330 0.21048 0.21148 0.21413 0.21562 0.21947 0.22132 0.22411 0.23094 0.23190 0.23819 0.23902 0.24337 0.24876 0.25323 0.25559 0.26383 0.26549 0.27715 0.28199 0.28700 0.29153 0.29672 0.30605 0.31060 0.31466 0.31890 0.32324 0.32585 0.33197 0.33397 0.33785 0.34189 0.34820 0.35417 0.35945 0.36319 0.36983 0.37682 0.37735 0.38174 0.39141 0.39234 0.40020 0.41527 0.41639 0.42572 0.42994 0.43152 0.44235 0.44517 0.44818 0.45928 0.46229 0.46802 0.47302 0.47875 0.48468 0.49254 0.49721 0.50188 0.50950 0.51360 0.51664 0.52200 0.53618 0.54048 0.55040 0.56224 0.56613 0.56969 0.59848 0.61358 0.62120 0.65029 0.65398 0.66070 0.67755 0.70013 0.70705 0.72972 0.74695 0.76252 0.77347 0.78903 0.80581 0.83620 0.84070 0.84226 0.85198 0.87553 0.88058 0.89045 0.89807 0.91328 0.91490 0.92906 0.93928 0.94382 0.94790 0.96004 0.97280 0.97649 0.99065 0.99475 1.00377 1.01730 1.02144 1.04576 1.04945 1.06200 1.06361 1.06752 1.07549 1.08618 1.10996 1.11073 1.12089 1.12144 1.12933 1.13921 1.14221 1.14707 1.15660 1.15998 1.16491 1.17409 1.19153 1.19642 1.20440 1.21948 1.22685 1.23758 1.24542 1.24811 1.25688 1.28516 1.30067 1.30987 1.34252 1.35561 1.37331 1.39695 1.40290 1.43596 1.44945 1.46290 1.49383 1.53470 1.62230 1.65176 1.66791 1.76554 1.88171 22.45493 22.48972 22.50729 22.57034 22.59232 22.60690 22.60831 22.61404 22.62954 22.63896 22.65933 22.66567 22.67642 22.68089 22.69368 22.69668 22.69913 22.70769 22.71081 22.74418 31.57810 31.58687 41.53135 41.59778 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.483099 -0.456434 -0.105394 -0.158231 0.256622 -0.173871 -0.479968 -0.470221 -0.175174 -0.532791 -0.497494 -0.389979 -0.034685 0.029553 -0.458105 -0.429449 -0.449977 -0.450809 -0.391424 -0.385650 -0.401017 -0.402274 -0.383176 -0.383609 0.253305 0.250771 0.186649 0.218036 0.224496 0.245682 0.231515 0.260296 0.222996 0.219139 0.193997 0.225980 0.263999 0.172325 0.189042 0.198458 0.189193 0.192985 0.202550 0.215492 0.209784 0.202530 0.354070 0.213476 0.184820 0.182252 0.221553 0.199695 0.190762 0.191338 0.199972 0.183028 0.192767 0.334716 0.198572 0.190420 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.129029 -0.121718 -0.105394 -0.158231 0.256622 0.079434 -0.042549 -0.027689 0.070508 -0.040980 -0.055360 0.029997 0.229314 0.201877 -0.070605 -0.047270 -0.031935 -0.038496 0.006872 0.018155 -0.010560 -0.010964 -0.007381 0.005383 0.00000 9.11864617e-01 2.82027788e-01 2.39069346e-01 2.75185574e+02 -2.16537525e+00 2.21812209e+02 -1.92856359e+00 3.33370602e+00 1.86909010e+02 -19.1670 -9.7582 -5.2997 -0.0009 -0.0007 0.0004 16.6368 20.1985 26.2585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6300 17.1976 25.9491 43.9706 53.2836 69.5008 80.5490 106.9417 113.4943 132.9104 153.8091 167.3082 191.1971 210.2268 215.8032 254.2487 264.9431 278.8177 288.6411 301.9311 330.4257 342.0867 352.1295 362.8119 375.3289 389.2929 400.1634 417.7001 433.3168 443.7403 453.4371 473.7430 478.3854 491.4745 515.1932 555.1112 566.8149 595.8587 672.9309 675.2186 706.7243 752.1363 773.5644 775.6120 783.6192 785.5489 808.0246 813.0289 839.8078 859.7650 863.0611 864.0262 868.1411 878.5091 886.0072 893.5702 915.7900 921.2834 922.6713 931.2810 958.5394 976.8012 980.2064 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