Gaussian 09 GINC-KIMIK2065 CBGUSER 000182759 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.21039999999977 0 1 AuxInfo=1/0/N:26,24,25,23,18,20,14,12,19,8,10,16,15,21,9,22,17,13,7,11,4,5,1,6,3,2/E:(2,3)/CRV:1.3,9.3/rA:58OOOOOOCCCCCCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s9;s2;s7;s3s10s12;s7;s11;s4s11s14;s11;s8;s8s15;s10s18;s5s15;s6s17s21;s13;s17;s17;s19;s8;s9;s10;s12;s12;s14;s14;s15;s16;s18;s18;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s1;s2;s3;s26;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23817.inp" -scrdir="/scratch/" chk=000182759.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 000182759 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 20 20 21 21 22 23 23 23 24 24 24 25 25 25 26 26 9 51 11 52 13 53 16 56 21 57 22 58 8 9 12 14 18 19 27 10 28 13 20 29 15 16 17 13 30 31 23 16 32 33 19 21 34 35 22 24 25 20 36 37 26 38 39 22 40 41 42 43 44 45 46 47 48 49 50 54 55 1.4231 0.986 1.4504 0.9876 1.4356 0.9744 1.4323 0.991 1.4313 1.0037 1.4161 0.9964 1.559 1.5745 1.5518 1.5302 1.5462 1.5182 1.1261 1.5509 1.1078 1.5623 1.5377 1.1062 1.5557 1.5496 1.5849 1.5484 1.1023 1.1121 1.5291 1.5339 1.1058 1.1174 1.5042 1.5486 1.1299 1.1164 1.5739 1.5316 1.5277 1.5392 1.1055 1.1113 1.3366 1.1067 1.1067 1.5564 1.1054 1.1107 1.0979 1.0955 1.0997 1.1009 1.0931 1.0991 1.0965 1.0991 1.0972 1.0861 1.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 13 16 21 22 8 8 8 9 9 12 7 7 7 18 18 19 1 1 1 7 7 10 9 9 9 13 13 20 2 2 2 15 15 16 7 7 7 13 13 30 3 3 3 10 10 12 7 7 7 16 16 32 11 11 11 19 19 21 4 4 4 11 11 14 11 11 11 22 22 24 8 8 8 20 20 36 8 8 15 10 10 10 18 18 38 5 5 5 15 15 22 6 6 6 17 17 21 13 13 13 42 42 43 17 17 17 45 45 46 17 17 17 48 48 49 19 19 54 1 2 3 4 5 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 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 25 25 25 25 25 25 26 26 26 51 52 53 56 57 58 9 12 14 12 14 14 18 19 27 19 27 27 7 10 28 10 28 28 13 20 29 20 29 29 15 16 17 16 17 17 13 30 31 30 31 31 10 12 23 12 23 23 16 32 33 32 33 33 19 21 34 21 34 34 11 14 35 14 35 35 22 24 25 24 25 25 20 36 37 36 37 37 15 26 26 18 38 39 38 39 39 15 22 40 22 40 40 17 21 41 21 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 54 55 55 111.5866 109.9403 111.5448 110.1683 109.6754 110.1888 103.8957 113.2008 111.0394 102.5065 111.6763 113.7716 110.9315 116.4509 105.7476 109.7824 107.035 106.3042 113.2533 112.7115 101.8595 101.3668 114.0472 114.125 102.6062 107.6422 111.5518 111.8427 112.1768 110.6857 109.0479 106.028 105.0863 115.5567 105.8817 114.6828 106.9424 111.641 111.4691 111.3905 109.4692 105.974 112.8448 104.4839 108.531 105.4433 111.813 113.5575 114.3425 110.6424 109.4627 110.5826 107.489 103.7288 115.0716 102.4867 108.3152 116.2701 107.1197 107.1311 108.4711 108.0216 102.7006 115.0336 111.8479 109.9553 104.6679 112.0091 111.0215 108.369 111.4011 109.2925 112.5272 109.6873 109.7484 109.865 108.8839 105.911 118.2945 118.4965 123.1995 112.0543 109.8247 109.404 109.0546 110.3311 105.9903 114.1403 106.3971 103.5723 103.5377 114.3999 114.8502 113.1657 110.7265 102.9624 105.8653 111.8564 112.4422 110.9035 112.1373 111.7097 106.8922 107.8719 107.0733 111.2138 113.1019 110.3626 108.2154 106.2873 107.3535 111.2387 110.5346 112.3197 108.2264 107.1064 107.2136 123.9885 123.753 112.2317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D214 51 51 51 52 52 52 53 53 53 56 56 56 57 57 57 58 58 58 9 9 9 12 12 12 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 9 9 9 14 14 14 8 8 8 9 9 9 12 12 12 7 7 7 19 19 19 27 27 27 7 7 18 18 27 27 1 1 1 7 7 7 28 28 28 9 9 9 20 20 20 29 29 29 9 9 9 13 13 13 29 29 29 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 2 2 2 15 15 15 16 16 16 7 7 7 30 30 30 31 31 31 3 3 3 10 10 10 12 12 12 7 7 7 32 32 32 33 33 33 11 11 21 21 34 34 11 11 11 19 19 19 34 34 34 11 11 11 24 24 24 25 25 25 11 11 11 22 22 22 25 25 25 11 11 11 22 22 22 24 24 24 8 8 8 36 36 36 37 37 37 8 8 15 15 5 5 5 15 15 15 40 40 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 9 9 9 11 11 11 13 13 13 16 16 16 21 21 21 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 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 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 20 20 20 20 20 20 20 20 20 26 26 26 26 22 22 22 22 22 22 22 22 22 7 10 28 15 16 17 10 12 23 11 14 35 15 22 40 17 21 41 18 19 27 18 19 27 18 19 27 1 10 28 1 10 28 1 10 28 13 30 31 13 30 31 13 30 31 16 32 33 16 32 33 16 32 33 20 36 37 20 36 37 20 36 37 15 26 15 26 15 26 13 20 29 13 20 29 13 20 29 3 12 23 3 12 23 3 12 23 18 38 39 18 38 39 18 38 39 19 21 34 19 21 34 19 21 34 4 14 35 4 14 35 4 14 35 22 24 25 22 24 25 22 24 25 3 10 23 3 10 23 3 10 23 42 43 44 42 43 44 42 43 44 4 11 35 4 11 35 4 11 35 8 26 8 26 8 26 5 22 40 5 22 40 5 22 40 6 21 41 6 21 41 6 21 41 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 10 38 39 10 38 39 10 38 39 54 55 54 55 6 17 41 6 17 41 6 17 41 59.9032 -54.4523 -177.1796 -53.4847 71.5476 -166.6203 64.716 178.7487 -59.7882 -40.1905 85.1071 -158.7114 -41.5467 71.9859 -166.5686 84.809 -33.866 -154.2596 64.4476 -169.0379 -51.2577 -45.963 80.5515 -161.6683 -175.3645 -48.85 68.9301 163.5242 -75.477 47.6318 -78.4044 42.5943 165.7032 43.7682 164.767 -72.1241 86.8671 -151.0567 -32.7505 -24.3996 97.6767 -144.0171 -145.1377 -23.0614 95.2448 91.7117 -33.9337 -147.6436 -152.8349 81.5197 -32.1902 -37.3862 -163.0317 83.2584 -48.7216 -171.3453 72.6904 -178.8412 58.5351 -57.4292 66.1828 -56.4409 -172.4052 -28.2697 152.8122 98.8147 -80.1034 -145.7444 35.3375 76.77 -165.1184 -43.5077 -44.6083 73.5032 -164.886 -167.6639 -49.5523 72.0584 143.1618 29.712 -94.1494 28.0604 -85.3893 150.7493 -96.9938 149.5564 25.695 -58.7142 179.9208 63.9796 53.2613 -68.1037 175.9551 179.1372 57.7722 -58.169 49.6155 -77.5475 169.4297 -69.6516 163.1855 50.1626 162.2288 35.0658 -77.957 50.0056 -71.0586 162.5664 170.9199 49.8557 -76.5193 -65.4656 173.4702 47.0952 100.9094 -141.8868 -19.4 -14.4387 102.7651 -134.7481 -143.0757 -25.8719 96.6149 -122.1661 -2.9988 119.7527 115.6005 -125.2321 -2.4807 -1.2689 117.8985 -119.3501 -54.835 64.5828 -175.2099 -179.9487 -60.5309 59.6764 60.8814 -179.7009 -59.4935 168.1408 -70.5502 56.789 -66.1825 55.1266 -177.5342 46.4066 167.7157 -64.9451 82.3289 -98.8074 -157.862 21.0017 -38.143 140.7207 72.9852 -42.2347 -167.9579 -53.4071 -168.627 65.6499 -173.12 71.6602 -54.063 -133.143 -11.6901 111.1027 107.1813 -131.3658 -8.573 -13.0869 108.3659 -128.8413 66.1864 -55.8272 -176.1062 -178.8524 59.1339 -61.145 -57.2786 -179.2923 60.4288 -70.03 169.7109 50.0159 173.7403 53.4812 -66.2138 54.0176 -66.2415 174.0635 45.0135 166.8205 -77.1531 167.5372 -70.6558 45.3706 -76.8899 44.9171 160.9435 177.6084 -0.3596 -1.2531 -179.2211 36.0229 -86.9889 150.5911 156.6431 33.6313 -88.7887 -77.9223 159.066 36.6459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 121920 LenC2= 21881 LenP2D= 68797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.90D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00269 0.00356 0.00397 0.00447 0.00468 0.00517 0.00645 0.00673 0.00939 0.01101 0.01198 0.01210 0.01372 0.01480 0.01508 0.01642 0.01756 0.01892 0.02284 0.02500 0.02645 0.02932 0.02992 0.03218 0.03378 0.03486 0.03625 0.03993 0.04056 0.04097 0.04174 0.04434 0.04531 0.04592 0.04598 0.04713 0.04756 0.04950 0.04999 0.05034 0.05111 0.05206 0.05270 0.05310 0.05378 0.05432 0.05458 0.05528 0.05534 0.05634 0.05771 0.05807 0.05999 0.06082 0.06151 0.06383 0.06530 0.06624 0.06750 0.06932 0.07004 0.07195 0.07479 0.07746 0.07982 0.08000 0.08236 0.08379 0.08521 0.08888 0.08925 0.09432 0.10252 0.10612 0.11295 0.11488 0.11766 0.12457 0.12927 0.13422 0.14682 0.14966 0.15725 0.15810 0.15942 0.15956 0.15979 0.16000 0.16000 0.16000 0.16000 0.16003 0.16022 0.16042 0.16122 0.16152 0.16206 0.16302 0.16586 0.17243 0.17576 0.18646 0.19173 0.20480 0.21543 0.21885 0.22686 0.23485 0.23865 0.24485 0.24869 0.25376 0.25802 0.26413 0.27268 0.27472 0.27829 0.27967 0.28157 0.28369 0.28790 0.28814 0.29376 0.29743 0.29899 0.30327 0.30492 0.31059 0.31330 0.31857 0.32002 0.32528 0.32560 0.32843 0.32914 0.32930 0.32993 0.33039 0.33072 0.33097 0.33158 0.33485 0.33569 0.33745 0.33787 0.33894 0.33986 0.34067 0.34078 0.34181 0.34446 0.34938 0.35549 0.36143 0.38283 0.40022 0.40601 0.41141 0.41770 0.42884 0.47348 0.48581 0.49487 0.49919 0.50606 0.52466 0.58491 RFO step: Lambda=-5.53322545D-07. 1 2 0.00084188 0.00000045 0.00000044 0.00000018 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 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 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 2.78038 1.87167 2.85203 1.89179 2.80905 1.87286 2.78584 1.88260 2.80226 1.89898 2.74601 1.88729 2.98194 2.97553 2.97600 2.93389 2.93814 2.90158 2.10101 2.94118 2.08497 2.96795 2.93548 2.09075 2.97851 2.93310 3.01506 2.95762 2.09320 2.08165 2.91716 2.93033 2.09871 2.09095 2.87981 2.93196 2.09331 2.07943 3.01810 2.93155 2.92424 2.93093 2.08974 2.08623 2.58086 2.08892 2.09555 2.92968 2.08073 2.08881 2.08738 2.09346 2.08847 2.08604 2.09317 2.08878 2.08573 2.08449 2.08210 2.06746 2.07476 1.92000 1.85467 1.89852 1.84553 1.85470 1.84252 1.81334 2.01002 1.92914 1.74808 1.97485 1.97567 1.94025 2.04422 1.82506 1.95328 1.85364 1.82856 1.99691 1.99196 1.79139 1.77401 1.96558 1.95149 1.80337 1.89301 1.92992 1.95018 1.95694 1.92616 1.85608 1.85025 1.88429 2.03381 1.82666 2.00384 1.89050 1.91786 1.99597 1.91263 1.88618 1.85952 1.98335 1.84855 1.87068 1.80654 1.96947 1.98395 2.02551 1.91360 1.91119 1.92653 1.83715 1.83943 1.98508 1.77887 1.86624 2.08146 1.90155 1.83393 1.88541 1.90912 1.82004 2.04754 1.89914 1.88921 1.81701 1.95760 1.97448 1.88233 1.94816 1.88275 1.93800 1.90276 1.92675 1.92068 1.90383 1.87067 2.07946 2.07055 2.13305 1.96185 1.92323 1.88665 1.90583 1.91837 1.86540 2.01329 1.87239 1.83560 1.78731 1.97791 1.97930 2.01886 1.94398 1.83209 1.84282 1.90395 1.92231 1.92400 1.93105 1.96504 1.88842 1.89867 1.85386 1.94582 1.96533 1.89220 1.90052 1.88763 1.86923 1.91907 1.89990 1.97096 1.90533 1.88677 1.88063 2.12811 2.09672 2.05539 0.79967 -1.23365 2.93457 -0.82645 1.34891 -2.77876 1.25295 -3.05891 -0.93519 -0.74093 1.50638 -2.75929 -0.67504 1.30330 -2.86762 1.54572 -0.55833 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1.91105 1.92660 1.83707 1.83934 1.98508 1.77890 1.86622 2.08171 1.90166 1.83352 1.88518 1.90904 1.82000 2.04776 1.89922 1.88924 1.81699 1.95722 1.97466 1.88239 1.94844 1.88263 1.93789 1.90278 1.92685 1.92071 1.90381 1.87064 2.07949 2.07080 2.13278 1.96179 1.92329 1.88654 1.90588 1.91839 1.86545 2.01310 1.87256 1.83551 1.78730 1.97776 1.97961 2.01904 1.94415 1.83183 1.84278 1.90395 1.92225 1.92381 1.93123 1.96510 1.88847 1.89852 1.85392 1.94562 1.96542 1.89231 1.90043 1.88767 1.86930 1.91894 1.89979 1.97110 1.90547 1.88663 1.88074 2.12801 2.09689 2.05529 0.79972 -1.23331 2.93476 -0.82696 1.34837 -2.77962 1.25220 -3.05956 -0.93614 -0.74179 1.50557 -2.76011 -0.67534 1.30300 -2.86752 1.54717 -0.55710 -2.63693 1.15240 -2.85514 -0.84064 -0.74091 1.53473 -2.73395 -3.00694 -0.73129 1.28321 2.82748 -1.30064 0.79044 -1.37365 0.78141 2.87249 0.73435 2.88941 -1.30269 1.45480 -2.73967 -0.64981 -0.47773 1.61099 -2.58233 -2.58521 -0.49649 1.59336 1.53448 -0.66282 -2.67285 -2.72307 1.36282 -0.64721 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-2.31716 -0.25174 -0.25750 1.90080 -2.31697 1.18040 -0.96162 -3.02681 -3.11230 1.02887 -1.03632 -1.00534 3.13582 1.07063 -1.17005 3.02666 0.93869 3.07036 0.98388 -1.10409 1.00528 -1.08120 3.11402 0.80247 2.94245 -1.29955 2.91081 -1.23238 0.80880 -1.32478 0.81521 2.85639 3.04507 -0.01155 -0.11336 3.11321 0.72956 -1.47535 2.75468 2.85596 0.65105 -1.40210 -1.28958 2.78869 0.73554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000025 0.005021 0.000842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.483745e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 20 20 21 21 22 23 23 23 24 24 24 25 25 25 26 26 9 51 11 52 13 53 16 56 21 57 22 58 8 9 12 14 18 19 27 10 28 13 20 29 15 16 17 13 30 31 23 16 32 33 19 21 34 35 22 24 25 20 36 37 26 38 39 22 40 41 42 43 44 45 46 47 48 49 50 54 55 1.4713 0.9904 1.5092 1.0011 1.4865 0.9911 1.4742 0.9962 1.4829 1.0049 1.4531 0.9987 1.578 1.5746 1.5748 1.5526 1.5548 1.5355 1.1118 1.5564 1.1033 1.5706 1.5534 1.1064 1.5762 1.5521 1.5955 1.5651 1.1077 1.1016 1.5437 1.5507 1.1106 1.1065 1.5239 1.5515 1.1077 1.1004 1.5971 1.5513 1.5474 1.551 1.1058 1.104 1.3657 1.1054 1.1089 1.5503 1.1011 1.1054 1.1046 1.1078 1.1052 1.1039 1.1077 1.1053 1.1037 1.1031 1.1018 1.0941 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 9 11 13 16 21 22 8 8 8 9 9 12 7 7 7 18 18 19 1 1 1 7 7 10 9 9 9 13 13 20 2 2 2 15 15 16 7 7 7 13 13 30 3 3 3 10 10 12 7 7 7 16 16 32 11 11 11 19 19 21 4 4 4 11 11 14 11 11 11 22 22 24 8 8 8 20 20 36 8 8 15 10 10 10 18 18 38 5 5 5 15 15 22 6 6 6 17 17 21 13 13 13 42 42 43 17 17 17 45 45 46 17 17 17 48 48 49 19 19 54 1 2 3 4 5 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 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 25 25 25 25 25 25 26 26 26 51 52 53 56 57 58 9 12 14 12 14 14 18 19 27 19 27 27 7 10 28 10 28 28 13 20 29 20 29 29 15 16 17 16 17 17 13 30 31 30 31 31 10 12 23 12 23 23 16 32 33 32 33 33 19 21 34 21 34 34 11 14 35 14 35 35 22 24 25 24 25 25 20 36 37 36 37 37 15 26 26 18 38 39 38 39 39 15 22 40 22 40 40 17 21 41 21 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 54 55 55 110.008 106.2646 108.7773 105.7412 106.2668 105.5688 103.8969 115.1655 110.5315 100.1574 113.1505 113.1976 111.1682 117.1251 104.568 111.9147 106.2056 104.7686 114.4148 114.1311 102.6388 101.6433 112.6196 111.8121 103.3252 108.4614 110.576 111.7372 112.1243 110.3609 106.3456 106.0114 107.9617 116.5285 104.6598 114.8114 108.3176 109.885 114.3609 109.5858 108.0702 106.5424 113.6375 105.9141 107.1821 103.507 112.8424 113.6722 116.053 109.6413 109.5033 110.3818 105.2611 105.3917 113.7369 101.922 106.9278 119.2587 108.9509 105.0766 108.0263 109.3844 104.2804 117.3155 108.8126 108.2438 104.1071 112.1621 113.1295 107.8493 111.6211 107.8738 111.0392 109.0199 110.3948 110.0467 109.0812 107.1815 119.1444 118.6338 122.215 112.4057 110.1932 108.097 109.1963 109.9145 106.8794 115.3531 107.2803 105.1723 102.4051 113.3261 113.4056 115.6721 111.3818 104.9712 105.5857 109.0882 110.1402 110.2371 110.6412 112.5884 108.1987 108.7857 106.2183 111.4874 112.6053 108.4153 108.892 108.1532 107.0989 109.9545 108.8563 112.9279 109.1674 108.1038 107.7522 121.9319 120.133 117.7653 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 51 51 51 52 52 52 53 53 53 56 56 56 57 57 57 58 58 58 9 9 9 12 12 12 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 9 9 9 14 14 14 8 8 8 9 9 9 12 12 12 7 7 7 19 19 19 27 27 27 7 7 18 18 27 27 1 1 1 7 7 7 28 28 28 9 9 9 20 20 20 29 29 29 9 9 9 13 13 13 29 29 29 2 2 2 16 16 16 17 17 17 2 2 2 15 15 15 17 17 17 2 2 2 15 15 15 16 16 16 7 7 7 30 30 30 31 31 31 3 3 3 10 10 10 12 12 12 7 7 7 32 32 32 33 33 33 11 11 21 21 34 34 11 11 11 19 19 19 34 34 34 11 11 11 24 24 24 25 25 25 11 11 11 22 22 22 25 25 25 11 11 11 22 22 22 24 24 24 8 8 8 36 36 36 37 37 37 8 8 15 15 5 5 5 15 15 15 40 40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 9 9 9 11 11 11 13 13 13 16 16 16 21 21 21 22 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 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 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 23 23 23 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 20 20 20 20 20 20 20 20 20 26 26 26 26 22 22 22 22 22 22 22 22 7 10 28 15 16 17 10 12 23 11 14 35 15 22 40 17 21 41 18 19 27 18 19 27 18 19 27 1 10 28 1 10 28 1 10 28 13 30 31 13 30 31 13 30 31 16 32 33 16 32 33 16 32 33 20 36 37 20 36 37 20 36 37 15 26 15 26 15 26 13 20 29 13 20 29 13 20 29 3 12 23 3 12 23 3 12 23 18 38 39 18 38 39 18 38 39 19 21 34 19 21 34 19 21 34 4 14 35 4 14 35 4 14 35 22 24 25 22 24 25 22 24 25 3 10 23 3 10 23 3 10 23 42 43 44 42 43 44 42 43 44 4 11 35 4 11 35 4 11 35 8 26 8 26 8 26 5 22 40 5 22 40 5 22 40 6 21 41 6 21 41 6 21 41 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 10 38 39 10 38 39 10 38 39 54 55 54 55 6 17 41 6 17 41 6 17 45.8178 -70.6829 168.1386 -47.3519 77.287 -159.2113 71.789 -175.2624 -53.5827 -42.4523 86.3091 -158.0955 -38.6772 74.6735 -164.3024 88.563 -31.99 -151.1638 66.0332 -163.571 -48.1627 -42.4464 87.9495 -156.6423 -172.2896 -41.8937 73.5146 161.965 -74.5346 45.2566 -78.7365 44.7639 164.555 42.049 165.5494 -74.6595 83.3483 -156.9659 -37.2206 -27.3694 92.3163 -147.9383 -148.1211 -28.4353 91.31 87.9342 -37.9461 -153.1204 -156.0218 78.0979 -37.0764 -42.9487 -168.829 75.9967 -50.6077 -172.012 70.5029 176.3302 54.9259 -62.5592 62.5606 -58.8437 -176.3288 -36.1211 142.9499 93.9263 -87.0027 -151.4185 27.6524 77.038 -164.2558 -43.1159 -46.655 72.0513 -166.8089 -167.0156 -48.3093 72.8306 143.1252 28.7347 -94.5806 26.7163 -87.6741 149.0106 -97.7854 147.8242 24.5088 -58.4514 179.5038 63.0378 54.7951 -67.2497 176.2843 -179.7238 58.2313 -58.2347 53.5166 -76.1662 173.8262 -64.3672 165.95 55.9424 167.6528 37.97 -72.0376 52.1355 -71.9838 164.7734 170.202 46.0826 -77.1602 -66.9501 168.9306 45.6878 97.9573 -145.7074 -23.4071 -15.0351 101.3002 -136.3995 -144.0527 -27.7175 94.5829 -120.2277 -0.4077 122.3594 119.899 -120.281 2.486 4.1786 123.9986 -113.2344 -59.7831 59.8582 178.5415 174.3685 -65.9902 52.6931 56.8918 176.533 -64.7836 166.9947 -69.5735 53.9586 -67.5004 55.9314 179.4634 45.7569 169.1887 -67.2792 84.4285 -94.6077 -155.2385 25.7253 -34.7345 146.2293 69.6962 -46.4578 -168.9907 -56.4507 -172.6047 64.8624 -178.8919 64.9541 -57.5788 -137.0978 -13.454 104.8914 103.591 -132.7652 -14.4198 -14.7343 108.9094 -132.7452 67.7059 -55.0346 -173.3491 -178.2369 59.0227 -59.2918 -57.5347 179.7248 61.4103 -66.9267 173.5284 53.9052 176.0471 56.5021 -63.121 57.7364 -61.8085 178.5683 45.9519 168.5607 -74.4939 166.7523 -70.6389 46.3065 -75.928 46.6807 163.6261 174.4939 -0.6633 -6.4651 178.3777 41.7718 -84.5424 157.8174 163.614 37.2998 -80.3403 -73.907 159.7788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.00013 0.00020 0.00036 0.00026 0.00019 0.00023 -0.00046 0.00001 -0.00001 0.00003 0.00014 0.00002 0.00008 0.00041 -0.00015 -0.00014 0.00202 -0.00065 0.00745 0.00018 0.00070 -0.00238 -0.00267 -0.00753 0.00469 0.00382 -0.00085 -0.00427 0.01111 -0.00712 0.01605 0.01578 0.00429 0.02030 -0.00931 0.01274 -0.02250 0.01680 -0.01150 0.02373 0.05736 -0.00991 0.00701 -0.00994 0.00605 0.00478 -0.06054 0.02852 0.04304 -0.03853 0.01866 -0.02103 0.07028 0.03395 -0.02746 -0.00015 -0.02662 0.02633 -0.01221 0.01613 -0.00617 0.00870 -0.01205 -0.01077 0.01746 0.00683 -0.00222 0.04745 0.01861 -0.00651 -0.00461 0.00050 0.02628 0.00616 -0.01466 -0.01686 0.00733 -0.02640 0.00216 0.01651 -0.00744 0.05033 0.06651 0.00637 0.05689 0.00564 -0.05365 -0.03602 0.00377 -0.01027 0.00733 0.14205 0.09381 -0.10723 0.37171 0.25447 -0.22624 -0.07524 -0.13096 -0.06599 0.16717 0.01905 -0.34031 -0.18063 0.40702 -0.06852 -0.63513 -0.22313 0.09563 0.23120 0.20991 -0.09614 -0.27194 -0.50293 -0.42730 0.18379 -0.38192 -0.13447 0.28382 0.02493 -0.30691 -0.17391 0.30442 0.47278 0.09335 -0.21997 0.08819 -0.14306 -0.09038 0.01008 0.11487 0.10419 -0.04200 0.01702 0.16278 0.27012 -0.17811 0.20721 0.14720 0.11594 0.20410 -0.07739 0.15701 0.17333 -0.05824 -0.01918 0.10834 0.24869 -0.26027 0.02271 -0.11632 -0.16022 0.35388 0.30769 -0.06138 -0.05652 -0.17021 0.10854 0.12698 0.20318 0.16316 0.15143 -0.01589 0.16711 0.22465 0.04993 0.17619 -0.05249 0.06681 -0.13895 -0.08031 -0.06368 -0.02429 -0.09370 -0.14743 -0.19341 0.15438 0.27354 -0.15203 0.05836 -0.07587 0.20749 0.15814 -0.03120 -0.02599 -0.18927 -0.19414 -0.05471 0.05993 0.02219 -0.00865 0.07054 -0.04055 -0.19509 -0.19584 -0.09095 0.40063 0.14177 0.00574 0.11207 0.07343 -0.02048 -0.01097 0.08613 0.30203 -0.26039 0.10641 -0.31856 -0.12653 -0.07898 -0.32143 -0.06280 0.11492 0.03891 -0.06083 0.09441 -0.00437 0.36829 0.77927 -0.11274 -0.46526 -0.08829 -0.09625 0.07318 0.39383 0.04597 -0.12944 -0.47851 -0.25493 -0.02707 -0.46938 -0.49016 0.37149 0.40665 -1.46719 0.12790 0.38283 0.83890 -0.36072 0.47865 0.44824 0.44414 0.41026 0.22258 -0.32912 -0.30561 0.25698 -0.36475 0.23913 0.01935 -0.05976 0.07926 -0.00859 0.16049 -0.19545 0.22064 -0.11675 0.16180 -0.01256 -0.29252 -0.04978 0.22579 -0.01180 0.06869 0.04558 0.02942 -0.02746 0.22611 -0.07023 0.08006 -0.09609 -0.18906 -0.00910 -0.01399 0.13162 0.06662 -0.02357 -0.00741 0.02785 0.01347 -0.04108 0.04235 -0.17458 0.02677 -0.21350 -0.36943 -0.07965 -0.15785 -0.01253 -0.00694 0.02813 -0.00208 0.00842 -0.00205 -0.00515 0.00406 0.00081 0.01194 0.00214 0.00543 -0.00107 -0.01033 0.00501 -0.00202 0.00951 -0.01670 -0.01040 -0.00101 -0.02227 0.00041 -0.00751 -0.00269 -0.00322 0.00472 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 1 -4.9498 -1.1142 0.1285 5.0753 -161.9360 -166.5876 -159.4357 5.5175 19.2081 -10.3797 0.7171 -3.9345 3.2174 5.5175 19.2081 -10.3797 -125.3986 -10.3420 28.4351 -25.5248 -1.7222 0.9989 -8.6684 -13.3515 -11.2856 6.4460 -7176.0415 -2398.0493 -1525.1540 108.4664 589.3580 -15.4057 -39.3836 188.9169 -4.0374 -1594.0654 -1516.2310 -638.4939 -70.9335 53.0159 62.6713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:26,24,25,23,18,20,14,12,19,8,10,16,15,21,9,22,17,13,7,11,4,5,1,6,3,2/E:(2,3)/CRV:1.3,9.3/rA:58OOOOOOCCCCCCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s9;s2;s7;s3s10s12;s7;s11;s4s11s14;s11;s8;s8s15;s10s18;s5s15;s6s17s21;s13;s17;s17;s19;s8;s9;s10;s12;s12;s14;s14;s15;s16;s18;s18;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s1;s2;s3;s26;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3678673 0.1470169 0.1379748 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= 313 313 313 313 313 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 121920 LenC2= 21755 LenP2D= 68133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.30D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 310 311 311 312 313 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1230.45262864102 -1230.59983016121 -0.147201520191 -1231.00579143150 -0.405961270288 -1231.02255922210 -0.016767790595 -1231.02957685150 -0.007017629406 -1231.03026893557 -0.000692084062 -1231.03032756193 -0.000058626365 -1231.03033788638 -0.000010324444 -1231.03080592352 -0.000468037148 -1231.03081800414 -0.000012080619 -1231.03081771230 0.000000291843 -1231.03081812897 -0.000000416667 -1231.03081813275 -0.000000003779 -1231.03081813339 -0.000000000646 -1231.03081813348 -0.000000000086 -1231.03081813349 -0.000000000010 -1231.03081813 16 1.226234510528e+03 -8.577747402771e+03 3.269514675536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 402653184 MDV= 402437643 LenX= 402437643 LenY= 402332226 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. -1.94740754e+00 -4.38363764e-01 5.05664391e-02 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 8 8 8 8 8 8 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 -0.008285141 0.026864217 0.011654905 0.011112484 -0.009544436 0.022807513 0.010520765 -0.012865405 -0.021374059 0.013328004 0.026174036 0.010288450 0.023089680 -0.009943232 0.025511636 0.029465553 -0.005896023 -0.010776235 -0.004783390 -0.006151968 0.011843588 -0.006423906 -0.005145868 0.008290317 0.001478371 -0.010499509 -0.005356662 0.001481131 -0.001308062 0.008281532 -0.008056481 0.011128568 -0.015877764 0.002534172 -0.000180178 -0.001107162 -0.002962612 0.004995449 0.005362399 -0.006639674 0.007734660 0.002146586 -0.000660022 -0.004083159 -0.018935165 -0.005249339 0.000835209 -0.005738590 -0.009286553 0.002262826 -0.002188619 0.001405926 -0.006266479 -0.007352715 -0.009916608 0.014057456 -0.002975525 -0.004894097 -0.006326990 -0.004377869 -0.011948179 0.007045922 -0.015487941 -0.007990397 -0.003636684 -0.005769359 0.001456643 0.006088347 -0.002850258 0.002572238 0.010880466 0.001242564 0.012193372 0.002761751 0.001061689 0.018258714 -0.022292285 0.013415649 0.001456422 0.002288909 -0.007917193 0.002771347 -0.004477034 -0.004843026 0.000244662 0.000866315 0.000815357 -0.002883042 0.002120720 0.000028129 -0.011496215 0.006022369 0.000763363 0.001883803 -0.003229705 0.002120958 0.004355521 -0.003780515 -0.005147973 0.015878240 -0.003114755 0.008957422 0.002872277 -0.010223986 0.006382913 0.000785682 0.000136775 0.001416193 -0.001186254 0.000147879 0.004189089 0.000200927 -0.001352148 0.000109318 -0.000225823 0.001451748 0.001772015 -0.002461571 0.005487600 -0.002118707 -0.005473774 0.001218653 0.005720773 0.004283922 0.001588263 -0.002804782 -0.007385006 -0.002804390 0.000459462 -0.002827981 0.004378529 -0.000576948 -0.001332192 0.001724640 0.002083227 -0.006912760 -0.002954284 -0.005517689 0.003839977 -0.002255193 -0.003063131 -0.002551653 0.004143924 0.001849412 0.000300744 0.000587059 -0.003656298 0.002205745 -0.000820928 0.001032405 0.001112728 0.001446430 -0.000028316 -0.006083779 -0.005141419 0.002498760 -0.013404388 -0.002856698 -0.004116153 0.004341931 0.000949954 -0.005284061 -0.014157984 -0.002316865 0.007781595 -0.000348820 -0.004349935 -0.000574890 -0.004064350 -0.000840790 -0.002819019 -0.005538990 -0.000729749 -0.001251113 0.029465553 0.008203025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1231.05866708361 -1231.05870777069 -0.000040687073 -1231.05870669027 0.000001080421 -1231.05870834696 -0.000001656692 -1231.05870835338 -0.000000006420 -1231.05870837913 -0.000000025756 -1231.05870837961 -0.000000000478 -1231.05870837976 -0.000000000149 -1231.05870838 8 1.225022100347e+03 -8.488254910054e+03 3.225344356692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337482 IEndB= 337482 NGot= 402653184 MDV= 402437643 LenX= 402437643 LenY= 402332226 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) 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 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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 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 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336.21039999999977 AuxInfo=1/0/N:26,24,25,23,18,20,14,12,19,8,10,16,15,21,9,22,17,13,7,11,4,5,1,6,3,2/E:(2,3)/CRV:1.3,9.3/rA:58OOOOOOCCCCCCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s9;s2;s7;s3s10s12;s7;s11;s4s11s14;s11;s8;s8s15;s10s18;s5s15;s6s17s21;s13;s17;s17;s19;s8;s9;s10;s12;s12;s14;s14;s15;s16;s18;s18;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s1;s2;s3;s26;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000182759 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H32O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:26,24,25,23,18,20,14,12,19,8,10,16,15,21,9,22,17,13,7,11,4,5,1,6,3,2/E:(2,3)/CRV:1.3,9.3/rA:58OOOOOOCCCCCCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s9;s2;s7;s3s10s12;s7;s11;s4s11s14;s11;s8;s8s15;s10s18;s5s15;s6s17s21;s13;s17;s17;s19;s8;s9;s10;s12;s12;s14;s14;s15;s16;s18;s18;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s1;s2;s3;s26;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24848.inp" -scrdir="/scratch/" chk=000182759-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 000182759 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 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000284 0.000066 0.024342 0.005666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.987847e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2806.8297852120 324 752 324 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F C20H32O6 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 0 336.21039999999977 AuxInfo=1/0/N:26,24,25,23,18,20,14,12,19,8,10,16,15,21,9,22,17,13,7,11,4,5,1,6,3,2/E:(2,3)/CRV:1.3,9.3/rA:58OOOOOOCCCCCCCCCCCCC3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s9;s2;s7;s3s10s12;s7;s11;s4s11s14;s11;s8;s8s15;s10s18;s5s15;s6s17s21;s13;s17;s17;s19;s8;s9;s10;s12;s12;s14;s14;s15;s16;s18;s18;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s1;s2;s3;s26;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3678674 0.1470169 0.1379748 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= 24310 NPrTT= 121920 LenC2= 21755 LenP2D= 68133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.30D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 309 309 310 312 313 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1230.51069144681 -1230.63727568233 -0.126584235522 -1231.02242732080 -0.385151638468 -1231.04762390618 -0.025196585383 -1231.05635166176 -0.008727755581 -1231.05787427131 -0.001522609551 -1231.05795107591 -0.000076804598 -1231.05796313829 -0.000012062379 -1231.05868859891 -0.000725460627 -1231.05869860603 -0.000010007112 -1231.05869808081 0.000000525217 -1231.05869880116 -0.000000720350 -1231.05869880619 -0.000000005028 -1231.05869880695 -0.000000000764 -1231.05869880709 -0.000000000138 -1231.05869880712 -0.000000000025 -1231.05869881 16 1.225022172595e+03 -8.488254984127e+03 3.225344327513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338026 IEndB= 338026 NGot= 402653184 MDV= 402437099 LenX= 402437099 LenY= 402331682 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652276 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 2.35D+02 4.27D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 3.16D+01 7.27D-01. 174 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 5.65D-02 1.48D-02. 174 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.94D-05 2.25D-04. 93 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 1.52D-09 2.28D-06. 3 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 1.35D-13 2.87D-08. 2 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 3.64D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 794 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.993 0.132 218.260 -4.864 -10.656 197.055 374.928 11.176 381.335 -12.899 -22.051 370.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT18130.300S 2017-10-16T20:53:56.000+02:00 -18.79165 -18.76989 -18.76894 -18.76350 -18.75426 -18.74524 -9.97800 -9.97380 -9.95747 -9.95729 -9.95517 -9.94386 -9.93130 -9.93005 -9.92977 -9.92095 -9.91923 -9.91163 -9.90984 -9.90546 -9.90541 -9.90214 -9.89887 -9.89759 -9.88515 -9.87307 -0.96467 -0.94135 -0.93920 -0.93597 -0.91971 -0.90807 -0.79902 -0.77352 -0.74262 -0.71993 -0.70944 -0.68755 -0.67076 -0.65902 -0.63875 -0.62795 -0.61399 -0.59828 -0.57582 -0.56837 -0.54858 -0.54409 -0.52169 -0.50818 -0.50173 -0.48455 -0.47442 -0.46446 -0.46077 -0.45092 -0.44195 -0.43271 -0.42179 -0.41695 -0.41182 -0.40744 -0.40124 -0.39631 -0.39578 -0.38915 -0.38469 -0.38097 -0.36909 -0.36621 -0.36324 -0.35739 -0.35323 -0.35230 -0.33958 -0.33558 -0.33021 -0.32823 -0.32543 -0.32083 -0.31640 -0.30676 -0.30159 -0.29707 -0.29654 -0.29192 -0.28955 -0.28503 -0.28192 -0.27972 -0.27629 -0.26831 -0.26613 -0.24834 -0.23817 -0.23429 -0.22931 -0.22402 -0.21571 -0.20266 -0.04775 0.00915 0.01886 0.02623 0.04627 0.05427 0.05959 0.06380 0.07386 0.08152 0.08812 0.09114 0.09365 0.10037 0.10286 0.10713 0.10782 0.11254 0.11753 0.12002 0.12171 0.12573 0.12736 0.12999 0.13490 0.13799 0.14256 0.14502 0.14824 0.15250 0.15555 0.16108 0.16218 0.16431 0.16680 0.16941 0.17472 0.17897 0.18194 0.18436 0.18833 0.19716 0.19866 0.20327 0.20944 0.21689 0.21780 0.22270 0.22531 0.22722 0.23163 0.23426 0.24037 0.24473 0.24803 0.25124 0.25734 0.26171 0.27386 0.27896 0.29014 0.29943 0.30329 0.31001 0.31360 0.32135 0.32344 0.33004 0.34045 0.34290 0.35603 0.35796 0.36053 0.36863 0.37517 0.37720 0.38364 0.38874 0.39290 0.40333 0.40483 0.40986 0.41207 0.42168 0.42785 0.42974 0.43336 0.44132 0.44339 0.45485 0.45977 0.46754 0.47816 0.48249 0.48606 0.50151 0.50845 0.51455 0.51883 0.52991 0.53692 0.54213 0.54832 0.55186 0.56898 0.57829 0.58931 0.59881 0.60503 0.61571 0.62331 0.63023 0.64275 0.65555 0.66463 0.67110 0.68077 0.69210 0.70485 0.71649 0.72175 0.75266 0.76329 0.77139 0.79052 0.81271 0.81815 0.83190 0.83622 0.84838 0.85907 0.86040 0.87322 0.88197 0.88902 0.90755 0.91618 0.92538 0.93615 0.94556 0.94836 0.96119 0.97294 0.97479 0.98344 0.99434 1.00297 1.01393 1.02571 1.03019 1.03869 1.04512 1.05384 1.05785 1.06802 1.07191 1.07698 1.08181 1.08675 1.09144 1.11657 1.12795 1.13235 1.14710 1.15484 1.15799 1.16406 1.17539 1.18596 1.19678 1.19929 1.21242 1.22677 1.24058 1.25193 1.25768 1.26847 1.27343 1.29109 1.30763 1.30932 1.32448 1.35585 1.39158 1.40280 1.45696 1.48946 1.51233 1.52552 1.55514 1.57036 1.57376 1.73272 1.76504 1.79357 1.81135 1.82598 1.84555 22.39145 22.48905 22.53581 22.57032 22.57451 22.58650 22.60466 22.62550 22.64054 22.65073 22.67105 22.68009 22.68459 22.69242 22.70052 22.71185 22.72329 22.74497 22.75269 22.76006 41.51968 41.53661 41.55243 41.55917 41.56459 41.57907 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 O O O O O O 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 -0.433771 -0.496262 -0.465581 -0.428457 -0.471632 -0.435828 0.433700 -0.349999 -0.263865 -0.182114 0.093603 -0.692349 0.299673 -0.643522 -0.355570 -0.137087 0.298700 -0.471932 0.607801 -0.466507 -0.249000 -0.186292 -0.789222 -0.812848 -0.743247 -0.875310 0.200528 0.256623 0.240532 0.235671 0.252159 0.208991 0.260394 0.242350 0.241752 0.217583 0.257456 0.212199 0.203633 0.272993 0.242249 0.244774 0.216025 0.208255 0.261250 0.199933 0.239968 0.224142 0.243820 0.218769 0.330035 0.357055 0.333330 0.296379 0.224636 0.356213 0.359486 0.357739 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.103736 -0.139206 -0.132251 -0.072244 -0.112146 -0.078090 0.433700 -0.149472 -0.007242 0.058418 0.093603 -0.204520 0.299673 -0.174137 -0.113219 0.104664 0.298700 0.003108 0.607801 -0.050675 0.023993 0.055957 -0.120168 -0.111697 -0.056516 -0.354296 0.00000 -1.99374639e+00 4.36472430e-01 9.83863306e-02 2.53992997e+02 1.32191048e-01 2.18259827e+02 -4.86388726e+00 -1.06560993e+01 1.97055448e+02 -12.7885 -0.0006 0.0001 0.0005 1.5334 9.9691 44.3287 53.4518 73.9950 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.3147 53.4174 73.8201 107.4503 114.0609 138.0858 153.5082 158.7655 180.2060 183.7842 190.2717 201.5458 227.9265 243.7624 245.0512 256.1161 262.4849 276.0277 280.5811 292.7271 299.0740 306.5495 313.0325 319.5467 325.6372 330.2369 336.7518 342.5578 358.1174 361.4884 374.2798 401.8877 413.5928 423.0968 434.2288 440.6427 447.3805 474.8843 484.6946 501.4484 525.8710 556.8356 567.0557 580.2067 581.3550 597.8508 617.8936 652.3922 668.3696 701.5515 704.5963 735.4857 760.1684 775.4970 788.8535 804.6306 819.1396 821.4695 837.4998 853.8811 860.6285 870.5942 889.8344 912.2943 917.3593 936.8408 942.1964 943.0245 953.2037 954.7168 975.3103 984.7698 994.9561 999.6187 1005.9407 1015.2163 1023.6335 1028.8692 1034.5705 1038.2476 1055.2172 1068.2558 1076.6682 1084.0463 1097.9039 1106.5324 1116.9231 1121.3878 1156.2466 1161.2570 1166.5784 1173.6416 1193.6889 1201.9827 1203.9347 1206.6104 1208.8533 1215.1454 1223.1088 1228.6404 1234.7395 1244.8874 1266.9061 1273.2003 1282.8048 1283.2378 1290.2596 1297.2485 1304.9983 1308.4333 1317.9974 1330.9179 1333.2145 1340.2413 1349.1362 1356.7869 1367.3847 1376.0025 1385.6411 1390.7074 1391.5564 1396.6478 1399.4381 1406.8935 1433.1145 1457.1357 1459.7144 1462.3377 1462.9183 1470.0289 1473.5230 1476.0075 1482.6750 1486.2841 1499.5710 1624.4706 2950.9853 2961.6661 2967.8414 2970.8806 2980.1351 2983.9248 3000.5209 3000.8013 3005.9522 3021.3211 3021.8564 3036.0569 3042.2911 3052.4614 3057.1493 3058.8546 3068.5422 3075.6481 3076.0836 3079.8051 3080.7587 3084.6164 3086.8673 3100.0963 3103.4996 3195.1620 3308.3354 3394.3142 3435.4133 3481.4634 3552.7358 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