Gaussian 09 GINC-KIMIK2021 CBGUSER 000242488 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:19,18,22,13,11,20,9,10,15,17,12,14,8,16,21,4,3,5,7,6,1,2/rA:56OOCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s7s9;s4;s5;s8s11;s7;s6;s1s12s14;s8;s6;s7;s15;s2s17s20;s2;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5285.inp" -scrdir="/scratch/" chk=000242488.chk nprocshared=4 mem=7GB #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 000242488 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 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 1 1 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 22 16 53 21 22 4 6 9 23 5 11 24 7 12 25 8 15 18 10 14 19 13 17 26 10 27 28 29 30 13 31 32 16 33 34 35 36 16 37 38 20 39 40 41 21 42 43 44 45 46 47 48 49 21 50 51 52 54 55 56 1.4326 0.9863 1.4531 1.4362 1.5585 1.5651 1.5452 1.1181 1.5347 1.5386 1.1167 1.5647 1.536 1.1213 1.5636 1.5543 1.5363 1.5376 1.5498 1.5397 1.5383 1.5371 1.1199 1.5393 1.108 1.1068 1.1055 1.1048 1.5327 1.1061 1.1064 1.5523 1.103 1.0998 1.1059 1.1064 1.5494 1.1007 1.1006 1.5307 1.1064 1.1067 1.1071 1.5353 1.1039 1.1078 1.0956 1.0947 1.0967 1.0946 1.0969 1.0985 1.5351 1.1095 1.1061 1.1097 1.0934 1.0937 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 21 4 4 4 6 6 9 3 3 3 5 5 11 4 4 4 7 7 12 3 3 3 8 8 15 5 5 5 10 10 14 6 6 6 13 13 17 3 3 3 10 10 27 7 7 7 9 9 29 4 4 4 13 13 31 5 5 5 16 16 33 8 8 8 11 11 35 7 7 7 16 16 37 6 6 6 20 20 39 1 1 1 12 12 14 8 8 8 21 21 42 6 6 6 44 44 45 7 7 7 47 47 48 15 15 15 21 21 50 2 2 2 17 17 20 2 2 2 54 54 55 1 2 3 3 3 3 3 3 4 4 4 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 53 22 6 9 23 9 23 23 5 11 24 11 24 24 7 12 25 12 25 25 8 15 18 15 18 18 10 14 19 14 19 19 13 17 26 17 26 26 10 27 28 27 28 28 9 29 30 29 30 30 13 31 32 31 32 32 16 33 34 33 34 34 11 35 36 35 36 36 16 37 38 37 38 38 20 39 40 39 40 40 12 14 41 14 41 41 21 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 21 50 51 50 51 51 17 20 52 20 52 52 54 55 56 55 56 56 110.2868 114.875 110.6475 111.6377 107.4253 112.1392 107.3978 107.3283 107.5409 110.8663 108.9191 111.3392 109.702 108.4433 110.9246 119.5034 107.2123 104.1688 107.6813 106.795 107.438 109.4102 110.937 107.4811 111.8309 109.6433 107.3587 101.1775 113.6394 115.9566 110.1283 108.4492 111.5973 111.5899 107.2412 110.8782 107.6324 107.6708 113.7645 109.6115 109.3586 109.2186 108.8394 105.7348 110.1968 110.3039 110.6659 110.0604 109.8082 105.7177 111.2453 109.7148 110.2251 109.7955 109.9602 105.7539 104.6398 112.2193 112.0586 110.5882 111.6186 105.8469 110.6381 110.0205 110.2849 109.7933 110.2344 105.759 104.2584 112.9356 111.6615 111.2153 110.9622 105.9357 112.9208 109.5972 109.7611 109.5963 108.9342 105.7805 110.1918 110.5318 102.3257 107.2415 113.3272 113.2046 110.3796 110.4042 110.8557 110.2848 109.2292 105.5818 111.5157 111.5053 111.2726 107.6132 107.3614 107.3509 111.081 111.5022 111.7352 107.5295 107.6242 107.1468 111.4938 110.7342 110.554 108.9581 109.6531 105.2498 109.4688 102.3781 109.2086 112.3729 111.3581 111.642 110.6828 110.7548 102.6992 111.221 110.5594 110.629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 53 53 22 22 22 21 21 21 6 6 6 9 9 9 23 23 23 4 4 4 9 9 9 23 23 23 4 4 4 6 6 6 23 23 23 3 3 3 11 11 11 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 3 3 3 15 15 15 18 18 18 3 3 3 8 8 8 18 18 18 3 3 3 8 8 8 15 15 15 5 5 5 14 14 14 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 10 10 10 14 14 14 6 6 6 17 17 17 26 26 26 6 6 6 13 13 13 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 7 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 8 8 8 42 42 42 43 43 43 15 15 15 50 50 50 51 51 51 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 16 16 16 21 21 21 22 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 12 14 41 17 20 52 54 55 56 5 11 24 5 11 24 5 11 24 8 15 18 8 15 18 8 15 18 10 27 28 10 27 28 10 27 28 7 12 25 7 12 25 7 12 25 13 31 32 13 31 32 13 31 32 10 14 19 10 14 19 10 14 19 16 33 34 16 33 34 16 33 34 13 17 26 13 17 26 13 17 26 20 39 40 20 39 40 20 39 40 44 45 46 44 45 46 44 45 46 9 29 30 9 29 30 9 29 30 16 37 38 16 37 38 16 37 38 47 48 49 47 48 49 47 48 49 11 35 36 11 35 36 11 35 36 21 42 43 21 42 43 21 42 43 7 29 30 7 29 30 7 29 30 8 35 36 8 35 36 8 35 36 1 14 41 1 14 41 1 14 41 1 12 41 1 12 41 1 12 41 21 50 51 21 50 51 21 50 51 2 20 52 2 20 52 2 20 52 2 17 52 2 17 52 2 17 52 -63.2843 55.0728 175.9035 -78.9157 161.6842 43.2398 64.571 -59.2652 -177.404 179.8262 57.8946 -61.3514 -54.5304 -176.4621 64.292 62.879 -59.0526 -178.2985 -58.3444 -174.7366 64.1703 176.2947 59.9025 -61.1906 58.6198 -57.7725 -178.8655 51.7327 -70.8629 173.6489 176.5485 53.9529 -61.5353 -65.7352 171.6692 56.181 62.621 -176.2167 -54.6925 -175.7418 -54.5796 66.9446 -55.6976 65.4646 -173.0112 -55.7781 -177.4668 66.4685 -175.4611 62.8502 -53.2145 63.7534 -57.9352 -174.0 -65.3071 172.7409 56.7249 164.8774 42.9254 -73.0906 51.7193 -70.2327 173.7513 -155.2709 -35.3167 83.6169 -30.7935 89.1607 -151.9058 82.9978 -157.048 -38.1145 59.1652 -176.1634 -58.4779 176.8191 -58.5096 59.176 -62.7945 61.8769 179.5624 172.9844 50.4996 -65.2631 56.6195 -65.8654 178.372 -65.1415 172.3737 56.611 -56.3998 63.9264 -176.2469 63.5285 -176.1453 -56.3186 -177.3555 -57.0292 62.7974 58.2496 -63.4727 179.895 170.4627 48.7405 -67.8919 -65.9451 172.3326 55.7002 -38.0441 -158.9052 81.8304 -153.7932 85.3457 -33.9188 81.7443 -39.1168 -158.3812 -175.6635 -55.7421 64.1376 -55.1799 64.7414 -175.3788 72.6767 -167.4019 -47.5222 -58.5902 179.9192 63.6334 176.3416 54.851 -61.4349 58.8171 -62.6735 -178.9593 58.431 -179.3754 -62.7339 -176.4966 -54.303 62.3385 -58.9956 63.198 179.8395 -53.6936 68.173 -175.847 69.1177 -169.0157 -53.0357 -175.8969 -54.0303 61.9498 55.8649 177.4895 -66.3882 177.5066 -60.8689 55.2535 -66.5348 55.0897 171.2121 127.1827 6.8241 -118.8455 6.1429 -114.2157 120.1147 -111.4145 128.2269 2.5573 -100.2365 19.9057 145.6487 21.7662 141.9084 -92.3486 139.4186 -100.4391 25.3038 -54.583 66.9109 -176.8381 67.9024 -170.6037 -54.3527 -176.8004 -55.3065 60.9445 -167.5174 -54.4771 71.6231 70.2187 -176.741 -50.6407 -45.3897 67.6506 -166.2491 169.8433 52.499 -73.4475 47.3238 -70.0205 164.033 -67.3843 175.2714 49.3249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 20100 NPrTT= 99354 LenC2= 17786 LenP2D= 56079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.66D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00273 0.00303 0.00423 0.00457 0.00494 0.00528 0.00542 0.00654 0.00738 0.00818 0.01042 0.01222 0.01309 0.01377 0.01633 0.01821 0.02208 0.02297 0.02694 0.02821 0.03455 0.03540 0.03672 0.03756 0.03856 0.03980 0.04148 0.04213 0.04288 0.04424 0.04511 0.04640 0.04679 0.04711 0.04762 0.04766 0.04798 0.04877 0.04904 0.04969 0.05044 0.05140 0.05166 0.05288 0.05304 0.05427 0.05469 0.05488 0.05506 0.05578 0.05634 0.05685 0.05728 0.05867 0.06248 0.06537 0.06922 0.07171 0.07190 0.07465 0.07542 0.07697 0.07981 0.07987 0.08057 0.08093 0.08200 0.08266 0.08378 0.08478 0.08492 0.09082 0.09204 0.09890 0.10522 0.10554 0.11207 0.11404 0.12487 0.12827 0.13134 0.14017 0.14333 0.14571 0.15297 0.15613 0.15966 0.15997 0.16000 0.16000 0.16010 0.16044 0.16052 0.16148 0.16447 0.16594 0.17054 0.18377 0.18703 0.19314 0.19582 0.21092 0.21350 0.21764 0.25221 0.25705 0.26204 0.26281 0.26530 0.27015 0.27388 0.27509 0.27707 0.27855 0.28096 0.28325 0.28437 0.28549 0.28664 0.28817 0.28948 0.29175 0.29391 0.29992 0.31454 0.31587 0.31792 0.31987 0.32492 0.32684 0.32835 0.32866 0.32896 0.32939 0.32955 0.32984 0.33003 0.33005 0.33013 0.33016 0.33054 0.33087 0.33175 0.33257 0.33429 0.33534 0.33667 0.33731 0.33743 0.33998 0.34040 0.34136 0.34281 0.34303 0.34341 0.34408 0.34456 0.38444 0.39699 0.41072 0.50111 RFO step: Lambda=-4.33928857D-07. 1 2 3 0.00109300 0.00000120 0.00000000 0.00000097 0.00000033 0.00000033 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 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 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 2.79069 1.87303 2.78808 2.76084 2.96353 2.98139 2.94191 2.11052 2.91568 2.92659 2.09912 2.95628 2.92191 2.10905 2.97501 2.95288 2.93689 2.92370 2.93866 2.93776 2.92015 2.92734 2.10977 2.93574 2.09198 2.09009 2.09856 2.09547 2.91775 2.09299 2.10081 2.96084 2.09376 2.08507 2.09519 2.09552 2.96719 2.08915 2.09309 2.92448 2.10034 2.09105 2.08300 2.91760 2.09432 2.09288 2.08601 2.08843 2.08494 2.09060 2.08511 2.09072 2.90219 2.09086 2.08992 2.11300 2.09667 2.10156 2.08265 1.89406 1.98765 1.96392 1.95405 1.84360 1.98428 1.84466 1.86074 1.89163 1.93726 1.90449 1.95134 1.89661 1.88173 1.98454 2.09677 1.85325 1.81395 1.83880 1.85810 1.87290 1.91782 1.93973 1.86949 1.95344 1.90887 1.88058 1.75180 1.97877 2.02097 1.92032 1.90797 1.95947 1.96850 1.84242 1.96165 1.85902 1.86223 1.98228 1.91751 1.91128 1.90396 1.89080 1.85341 1.94362 1.89792 1.93829 1.90536 1.91174 1.86493 1.96193 1.91541 1.89699 1.92275 1.90248 1.86131 1.81484 1.94432 1.97524 1.91619 1.94907 1.86512 1.93787 1.91004 1.92014 1.91748 1.92075 1.85580 1.84778 1.98955 1.91354 1.92923 1.91228 1.87116 1.98531 1.89399 1.92319 1.90563 1.89201 1.85956 1.97864 1.98746 1.77896 1.84668 1.93995 1.93455 1.93546 1.89583 1.93718 1.92849 1.90133 1.86442 1.96025 1.93196 1.94926 1.87879 1.87137 1.86794 1.91294 1.96629 1.96171 1.87760 1.87688 1.86425 1.95362 1.93310 1.92304 1.88766 1.90323 1.86037 1.97387 1.84941 1.89679 1.94136 1.89235 1.90888 1.96147 1.94445 1.85078 1.89724 1.90178 1.90686 -1.07658 1.03608 3.12027 -1.19989 2.95218 0.90241 1.21300 -0.92110 -2.99404 3.10959 0.96030 -1.11103 -0.91322 -3.06251 1.14935 1.10529 -1.04400 -3.11533 -0.98500 -3.01193 1.15599 3.05349 1.02657 -1.08871 1.01866 -1.00827 -3.12354 0.89943 -1.23832 3.01559 -3.13403 1.01140 -1.01787 -1.10862 3.03681 1.00754 1.02984 -3.08943 -0.98386 -3.11258 -0.94867 1.15690 -1.03773 1.12618 -3.05143 -0.92151 -3.06775 1.18603 -3.03605 1.10090 -0.92850 1.16349 -0.98275 -3.01215 -1.06585 3.09614 1.06362 2.90712 0.78592 -1.24659 0.95636 -1.16484 3.08583 -2.88647 -0.82374 1.27838 -0.64315 1.41958 -2.76148 1.29355 -2.92690 -0.82478 1.01109 -3.03438 -1.00742 3.06970 -0.97578 1.05119 -1.12138 1.11633 -3.13989 2.97721 0.85254 -1.17737 0.94814 -1.17654 3.07674 -1.17228 2.98623 0.95632 -0.92437 1.17616 -3.02756 1.16942 -3.01323 -0.93377 -3.04488 -0.94435 1.13512 0.97394 -1.12628 3.10961 2.91795 0.81774 -1.22957 -1.19131 2.99166 0.94436 -0.62568 -2.75005 1.43565 -2.64390 1.51491 -0.58257 1.45899 -0.66538 -2.76286 3.06218 -1.13110 0.97615 -1.11384 0.97607 3.08332 1.12383 -3.06945 -0.96220 -1.01092 -3.13058 1.11966 3.03095 0.91129 -1.12166 0.99752 -1.12213 3.12810 1.01019 3.13265 -1.10576 -3.03642 -0.91396 1.13081 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-0.00017 -0.00017 0.00061 0.00043 0.00044 0.00021 0.00003 0.00004 0.00029 0.00028 0.00043 -0.00007 -0.00008 0.00007 0.00024 0.00023 0.00038 -0.00114 -0.00126 -0.00100 -0.00132 -0.00144 -0.00119 -0.00086 -0.00098 -0.00073 0.00014 0.00027 0.00034 0.00018 0.00031 0.00038 0.00015 0.00028 0.00035 0.00054 0.00066 0.00085 0.00084 0.00096 0.00115 0.00053 0.00065 0.00084 -0.00053 -0.00049 -0.00077 -0.00055 -0.00051 -0.00079 -0.00033 -0.00029 -0.00057 0.00002 -0.00016 -0.00007 -0.00011 -0.00028 -0.00019 0.00007 -0.00010 -0.00001 0.00078 0.00052 0.00081 0.00072 0.00046 0.00075 0.00070 0.00045 0.00073 -0.00138 -0.00080 -0.00119 -0.00132 -0.00073 -0.00113 -0.00129 -0.00071 -0.00110 2.79028 1.87306 2.78815 2.76077 2.96348 2.98135 2.94176 2.11055 2.91552 2.92659 2.09919 2.95612 2.92168 2.10909 2.97472 2.95276 2.93670 2.92372 2.93840 2.93741 2.92017 2.92703 2.10983 2.93565 2.09197 2.09010 2.09861 2.09541 2.91774 2.09296 2.10086 2.96074 2.09360 2.08520 2.09514 2.09551 2.96715 2.08908 2.09312 2.92420 2.10035 2.09104 2.08300 2.91744 2.09436 2.09304 2.08599 2.08844 2.08501 2.09067 2.08504 2.09082 2.90221 2.09091 2.08994 2.11296 2.09664 2.10155 2.08263 1.89390 1.98720 1.96402 1.95419 1.84347 1.98435 1.84462 1.86054 1.89155 1.93731 1.90452 1.95130 1.89691 1.88148 1.98503 2.09664 1.85310 1.81394 1.83889 1.85778 1.87302 1.91783 1.94006 1.86928 1.95332 1.90873 1.88072 1.75180 1.97869 2.02101 1.92021 1.90797 1.95958 1.96813 1.84246 1.96143 1.85921 1.86257 1.98184 1.91757 1.91118 1.90404 1.89100 1.85368 1.94332 1.89801 1.93824 1.90529 1.91194 1.86507 1.96180 1.91549 1.89709 1.92279 1.90241 1.86130 1.81450 1.94418 1.97542 1.91631 1.94905 1.86532 1.93788 1.91008 1.92002 1.91759 1.92068 1.85584 1.84760 1.98961 1.91345 1.92926 1.91230 1.87131 1.98522 1.89386 1.92322 1.90577 1.89196 1.85967 1.97868 1.98724 1.77933 1.84687 1.93968 1.93442 1.93570 1.89581 1.93710 1.92838 1.90113 1.86458 1.96030 1.93194 1.94915 1.87878 1.87133 1.86807 1.91284 1.96633 1.96168 1.87781 1.87657 1.86443 1.95364 1.93313 1.92308 1.88750 1.90327 1.86041 1.97332 1.84944 1.89691 1.94147 1.89258 1.90894 1.96135 1.94440 1.85073 1.89723 1.90194 1.90693 -1.07285 1.03991 3.12408 -1.20195 2.95029 0.90038 1.21294 -0.92103 -2.99400 3.10936 0.96013 -1.11093 -0.91313 -3.06237 1.14976 1.10513 -1.04410 -3.11516 -0.98462 -3.01137 1.15650 3.05352 1.02676 -1.08856 1.01892 -1.00783 -3.12315 0.90055 -1.23703 3.01660 -3.13257 1.01303 -1.01653 -1.10730 3.03830 1.00874 1.02874 -3.09017 -0.98525 -3.11369 -0.94941 1.15551 -1.03898 1.12529 -3.05297 -0.92160 -3.06786 1.18584 -3.03606 1.10087 -0.92862 1.16330 -0.98296 -3.01245 -1.06510 3.09677 1.06429 2.90768 0.78636 -1.24611 0.95725 -1.16407 3.08664 -2.88766 -0.82506 1.27735 -0.64376 1.41885 -2.76194 1.29292 -2.92766 -0.82526 1.01078 -3.03522 -1.00802 3.06935 -0.97665 1.05055 -1.12209 1.11508 -3.14090 2.97813 0.85343 -1.17655 0.94903 -1.17568 3.07753 -1.17104 2.98744 0.95746 -0.92371 1.17684 -3.02680 1.17037 -3.01227 -0.93272 -3.04435 -0.94380 1.13574 0.97420 -1.12580 3.10988 2.91834 0.81833 -1.22917 -1.19098 2.99220 0.94470 -0.62555 -2.74988 1.43566 -2.64397 1.51489 -0.58276 1.45904 -0.66529 -2.76293 3.06438 -1.12867 0.97881 -1.11158 0.97855 3.08604 1.12607 -3.06699 -0.95950 -1.01092 -3.13075 1.11949 3.03155 0.91173 -1.12122 0.99773 -1.12210 3.12814 1.01048 3.13294 -1.10534 -3.03649 -0.91404 1.13087 -1.00468 1.11777 -3.12050 -0.93742 1.15828 -3.08819 1.20762 -2.97986 -0.94315 -3.06473 -0.96903 1.06768 0.94932 3.06474 -1.18071 3.09148 -1.07629 0.96145 -1.15505 0.96037 2.99810 2.43380 0.24375 -1.85741 0.35208 -1.83797 2.34406 -1.71370 2.37944 0.27828 -1.93942 0.24535 2.34993 0.22325 2.40801 -1.77059 2.28179 -1.81663 0.28796 -0.95948 1.14849 -3.08055 1.15860 -3.01661 -0.96246 -3.10519 -0.99722 1.05693 -3.03771 -0.95918 1.14068 1.14223 -3.06243 -0.96257 -0.90085 1.17768 -3.00565 3.08365 0.93248 -1.15769 0.94941 -1.20176 2.99126 -1.06710 3.06492 0.97475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000021 0.005996 0.001093 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.956290e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 22 16 53 21 22 4 6 9 23 5 11 24 7 12 25 8 15 18 10 14 19 13 17 26 10 27 28 29 30 13 31 32 16 33 34 35 36 16 37 38 20 39 40 41 21 42 43 44 45 46 47 48 49 21 50 51 52 54 55 56 1.4768 0.9912 1.4754 1.461 1.5682 1.5777 1.5568 1.1168 1.5429 1.5487 1.1108 1.5644 1.5462 1.1161 1.5743 1.5626 1.5541 1.5472 1.5551 1.5546 1.5453 1.5491 1.1164 1.5535 1.107 1.106 1.1105 1.1089 1.544 1.1076 1.1117 1.5668 1.108 1.1034 1.1087 1.1089 1.5702 1.1055 1.1076 1.5476 1.1115 1.1065 1.1023 1.5439 1.1083 1.1075 1.1039 1.1052 1.1033 1.1063 1.1034 1.1064 1.5358 1.1064 1.1059 1.1182 1.1095 1.1121 1.1021 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 16 21 4 4 4 6 6 9 3 3 3 5 5 11 4 4 4 7 7 12 3 3 3 8 8 15 5 5 5 10 10 14 6 6 6 13 13 17 3 3 3 10 10 27 7 7 7 9 9 29 4 4 4 13 13 31 5 5 5 16 16 33 8 8 8 11 11 35 7 7 7 16 16 37 6 6 6 20 20 39 1 1 1 12 12 14 8 8 8 21 21 42 6 6 6 44 44 45 7 7 7 47 47 48 15 15 15 21 21 50 2 2 2 17 17 20 2 2 2 54 54 55 1 2 3 3 3 3 3 3 4 4 4 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 53 22 6 9 23 9 23 23 5 11 24 11 24 24 7 12 25 12 25 25 8 15 18 15 18 18 10 14 19 14 19 19 13 17 26 17 26 26 10 27 28 27 28 28 9 29 30 29 30 30 13 31 32 31 32 32 16 33 34 33 34 34 11 35 36 35 36 36 16 37 38 37 38 38 20 39 40 39 40 40 12 14 41 14 41 41 21 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 21 50 51 50 51 51 17 20 52 20 52 52 54 55 56 55 56 56 108.5217 113.8837 112.5243 111.9586 105.6304 113.6908 105.6911 106.6128 108.3822 110.9965 109.1194 111.8033 108.668 107.8154 113.7056 120.1359 106.1832 103.9317 105.3556 106.4614 107.3092 109.8829 111.1383 107.1139 111.9241 109.3702 107.7492 100.3706 113.3751 115.7928 110.0264 109.3188 112.2694 112.7866 105.5632 112.3943 106.5141 106.6982 113.5764 109.8654 109.5085 109.0887 108.3346 106.1928 111.3613 108.7427 111.0559 109.1688 109.5349 106.8526 112.4103 109.7451 108.6896 110.1654 109.0039 106.6452 103.9826 111.4013 113.1731 109.7893 111.6736 106.8635 111.0318 109.4372 110.016 109.8633 110.0507 106.3297 105.8701 113.9929 109.638 110.5365 109.5656 107.2096 113.7496 108.5177 110.1907 109.1845 108.4044 106.5449 113.3679 113.873 101.9271 105.8073 111.1507 110.8417 110.8934 108.6232 110.9921 110.4945 108.9379 106.8231 112.3141 110.6929 111.6841 107.6466 107.2215 107.0252 109.6036 112.6601 112.3974 107.5787 107.5372 106.8136 111.9342 110.7587 110.182 108.1549 109.0473 106.5914 113.0942 105.9632 108.6782 111.2319 108.4235 109.371 112.3841 111.4088 106.0418 108.7039 108.9637 109.2552 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 53 53 53 22 22 22 21 21 21 6 6 6 9 9 9 23 23 23 4 4 4 9 9 9 23 23 23 4 4 4 6 6 6 23 23 23 3 3 3 11 11 11 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 3 3 3 15 15 15 18 18 18 3 3 3 8 8 8 18 18 18 3 3 3 8 8 8 15 15 15 5 5 5 14 14 14 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 10 10 10 14 14 14 6 6 6 17 17 17 26 26 26 6 6 6 13 13 13 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 7 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 8 8 8 42 42 42 43 43 43 15 15 15 50 50 50 51 51 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 16 16 16 21 21 21 22 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 12 14 41 17 20 52 54 55 56 5 11 24 5 11 24 5 11 24 8 15 18 8 15 18 8 15 18 10 27 28 10 27 28 10 27 28 7 12 25 7 12 25 7 12 25 13 31 32 13 31 32 13 31 32 10 14 19 10 14 19 10 14 19 16 33 34 16 33 34 16 33 34 13 17 26 13 17 26 13 17 26 20 39 40 20 39 40 20 39 40 44 45 46 44 45 46 44 45 46 9 29 30 9 29 30 9 29 30 16 37 38 16 37 38 16 37 38 47 48 49 47 48 49 47 48 49 11 35 36 11 35 36 11 35 36 21 42 43 21 42 43 21 42 43 7 29 30 7 29 30 7 29 30 8 35 36 8 35 36 8 35 36 1 14 41 1 14 41 1 14 41 1 12 41 1 12 41 1 12 41 21 50 51 21 50 51 21 50 51 2 20 52 2 20 52 2 20 52 2 17 52 2 17 52 2 17 -61.6834 59.3628 178.7785 -68.7486 169.1472 51.7041 69.5 -52.7751 -171.5457 178.1665 55.021 -63.6572 -52.3235 -175.4691 65.8527 63.3285 -59.817 -178.4953 -56.4363 -172.5706 66.2333 174.9521 58.8179 -62.3782 58.3649 -57.7694 -178.9655 51.5335 -70.9508 172.7805 -179.5667 57.949 -58.3197 -63.5192 173.9965 57.7278 59.0057 -177.0115 -56.3712 -178.3375 -54.3546 66.2856 -59.4573 64.5255 -174.8342 -52.7985 -175.7691 67.9546 -173.9526 63.0769 -53.1994 66.6631 -56.3074 -172.5838 -61.0689 177.3955 60.941 166.5656 45.03 -71.4245 54.7953 -66.7403 176.8052 -165.3827 -47.197 73.246 -36.8498 81.3359 -158.2211 74.115 -167.6993 -47.2563 57.9313 -173.8574 -57.7207 175.8807 -55.908 60.2287 -64.2502 63.961 -179.9023 170.5817 48.8467 -67.4584 54.3244 -67.4105 176.2844 -67.1668 171.0983 54.7932 -52.9625 67.3892 -173.4664 67.0028 -172.6455 -53.5011 -174.4588 -54.107 65.0374 55.8024 -64.5308 178.1673 167.186 46.8528 -70.4491 -68.2573 171.4095 54.1076 -35.8489 -157.5664 82.2569 -151.4844 86.7981 -33.3786 83.5941 -38.1233 -158.3 175.45 -64.8072 55.929 -63.8181 55.9247 176.6609 64.3908 -175.8664 -55.1301 -57.9216 -179.3689 64.1517 173.6605 52.2133 -64.2661 57.1537 -64.2936 179.2271 57.8797 179.4878 -63.3555 -173.9743 -52.3662 64.7904 -57.5778 64.0302 -178.8131 -53.6452 66.4367 -176.8828 69.267 -170.6511 -53.9707 -175.5469 -55.465 61.2154 54.3842 175.5815 -67.6689 177.1184 -61.6843 55.0653 -66.188 55.0093 171.7589 139.4153 13.928 -106.4704 20.1249 -105.3625 134.2391 -98.218 136.2946 15.8962 -111.0899 14.0858 134.6856 12.8224 137.9982 -101.402 130.756 -104.0682 16.5316 -54.9748 65.8129 -176.4983 66.3893 -172.8229 -55.1341 -177.9185 -57.1307 60.5581 -174.0925 -54.9868 65.3099 65.4035 -175.4908 -55.1941 -51.6552 67.4504 -172.2529 176.7591 53.473 -66.2623 54.4724 -68.8138 171.451 -61.0665 175.6474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 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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 H 1S 2S 24 H 1S 2S 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 1 1.7830 -0.0882 -1.1696 2.1342 -162.0320 -136.9752 -132.8881 14.2392 -3.9820 -1.7140 -18.0669 6.9899 11.0770 14.2392 -3.9820 -1.7140 173.4525 -4.3392 -11.5674 11.4829 -5.5692 -49.4527 -13.9911 1.6890 -4.8588 10.4216 -10726.3876 -1542.2931 -631.7133 511.3231 -15.5445 -43.1684 -21.1361 -12.4962 -3.3959 -1898.6330 -1630.9160 -363.9420 -58.1223 12.7039 -30.6657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:19,18,22,13,11,20,9,10,15,17,12,14,8,16,21,4,3,5,7,6,1,2/rA:56OOCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s7s9;s4;s5;s8s11;s7;s6;s1s12s14;s8;s6;s7;s15;s2s17s20;s2;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7682471 0.1281325 0.1179691 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= 274 274 274 274 274 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 20100 NPrTT= 99354 LenC2= 17674 LenP2D= 55604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.56D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 274 274 274 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -931.162264629935 -931.306780066631 -0.144515436697 -931.675440273693 -0.368660207062 -931.680565374026 -0.005125100333 -931.685764257337 -0.005198883311 -931.685966242563 -0.000201985226 -931.685986042602 -0.000019800039 -931.686737597523 -0.000751554921 -931.686738919775 -0.000001322252 -931.686739009041 -0.000000089266 -931.686739357168 -0.000000348127 -931.686739363871 -0.000000006703 -931.686739364692 -0.000000000821 -931.686739364792 -0.000000000100 -931.686739364748 0.000000000044 -931.686739365 15 9.275216128625e+02 -6.240927599790e+03 2.344923515371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306126. IVT= 270950 IEndB= 270950 NGot= 939524096 MDV= 73286611 LenX= 73286611 LenY= 73203226 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.01473977e-01 -3.47032847e-02 -4.60140596e-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 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 1 1 -0.028508141 0.009065100 0.020001076 0.006811933 -0.011453274 0.005169033 0.001518063 -0.000124778 0.005055561 -0.002187277 0.002251218 -0.007959189 0.000625955 -0.003052673 0.004420027 -0.000169213 -0.002419878 -0.011549102 -0.004096696 -0.001245033 -0.014374211 0.001818453 0.006104140 0.002950009 0.002863653 -0.007178843 -0.000832724 -0.002137540 -0.004376050 0.001372899 -0.002253091 0.004719598 0.006006593 0.005682295 0.004340726 -0.007259513 0.000462069 0.004483761 -0.003607492 0.004580773 -0.003968449 -0.005122833 -0.003542352 -0.006274726 0.001520518 -0.001415238 0.001340767 -0.006315613 -0.001327488 -0.000773920 -0.004088532 0.002574021 0.002432673 0.002780427 0.006086329 0.002774204 0.001592988 -0.002305944 -0.003084561 -0.002860633 0.003023078 -0.006978359 0.014678210 0.004541999 -0.005414776 0.010137454 0.000160986 0.001211590 0.002286954 -0.000901500 0.002542543 -0.006007409 -0.000717368 -0.003068759 0.004719463 -0.001042479 -0.000952127 0.003028406 -0.000880481 -0.000252382 -0.001365775 -0.000963905 0.000117856 -0.000130861 0.000025512 0.002944703 -0.002426536 -0.000567075 -0.003004312 0.001521509 -0.001326116 0.000710478 0.000806402 0.000743371 -0.001842478 -0.003025999 -0.001832706 -0.001068672 0.002963376 0.000519692 0.002500049 -0.001938112 0.001833626 0.001178699 -0.001074297 -0.000057212 -0.000587818 0.001042090 -0.003463472 0.000280893 0.001875307 0.003641918 0.000102290 -0.005084781 -0.000958799 0.001990062 -0.002820884 0.000778205 -0.000305657 0.000438960 0.004572886 -0.001978902 -0.000508026 -0.000604651 0.002797186 -0.002566379 0.000659458 -0.002160167 -0.001425633 -0.001973355 0.002433014 0.004096898 -0.000878321 -0.005745072 0.001163956 0.002739211 -0.000135570 0.002814042 -0.003598797 -0.006311627 0.000147957 0.001716544 -0.000601329 0.004575667 0.000948654 0.001858083 0.004617150 0.000291066 0.003709026 -0.002017591 0.000686493 0.001303919 -0.001335824 -0.003673604 0.000290747 -0.003939693 -0.000289329 0.000277009 0.000590759 0.001258448 0.011882957 -0.000379365 0.003737063 0.002902266 -0.010716370 0.006770396 0.005814638 -0.001640314 0.028508141 0.004821701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.701801269036 -931.701825070495 -0.000023801459 -931.701824529673 0.000000540821 -931.701825346493 -0.000000816819 -931.701825353667 -0.000000007174 -931.701825355368 -0.000000001701 -931.701825355479 -0.000000000111 -931.701825355473 0.000000000006 -931.701825355 8 9.267202691553e+02 -6.184936886567e+03 2.317378722270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306126. IVT= 270950 IEndB= 270950 NGot= 939524096 MDV= 73286611 LenX= 73286611 LenY= 73203226 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.750148 -18.747710 -9.942031 -9.938806 -9.928541 -9.905845 -9.905291 -9.896178 -9.895124 -9.893630 -9.893003 -9.888333 -9.887113 -9.886789 -9.886741 -9.886588 -9.886323 -9.885574 -9.885491 -9.885218 -9.883246 -9.876939 -0.918470 -0.914349 -0.783776 -0.763831 -0.720465 -0.708449 -0.684577 -0.677293 -0.651640 -0.637045 -0.622842 -0.613437 -0.606334 -0.591520 -0.556529 -0.545134 -0.533896 -0.514097 -0.503710 -0.491145 -0.475588 -0.466723 -0.436625 -0.429851 -0.425056 -0.415327 -0.410522 -0.402454 -0.398972 -0.392745 -0.391492 -0.383314 -0.373106 -0.368335 -0.361107 -0.358145 -0.350496 -0.345132 -0.342042 -0.341564 -0.335447 -0.331173 -0.321637 -0.314723 -0.308366 -0.307202 -0.305713 -0.301504 -0.295035 -0.293956 -0.283186 -0.282362 -0.278480 -0.273457 -0.264263 -0.261277 -0.260036 -0.252897 -0.250414 -0.235683 -0.229392 -0.204640 -0.193224 0.039651 0.059245 0.069879 0.071854 0.078541 0.079442 0.087435 0.092941 0.098012 0.100414 0.104872 0.108968 0.115405 0.116957 0.118531 0.122849 0.127854 0.133021 0.134936 0.139882 0.143274 0.146008 0.147740 0.150682 0.152605 0.155908 0.160593 0.165250 0.171597 0.172932 0.175469 0.176179 0.183778 0.186172 0.187951 0.191654 0.196841 0.200412 0.204516 0.206859 0.210371 0.212394 0.216256 0.217176 0.220868 0.230528 0.233360 0.237278 0.246875 0.248963 0.249602 0.255604 0.258397 0.268232 0.269555 0.271914 0.282735 0.288319 0.297937 0.299870 0.302343 0.313236 0.317040 0.324721 0.332214 0.334842 0.338945 0.343442 0.346645 0.355648 0.358466 0.365052 0.370970 0.374381 0.380390 0.385015 0.392031 0.397869 0.409112 0.418895 0.424180 0.426888 0.433930 0.441402 0.448612 0.456432 0.456769 0.461959 0.471704 0.478743 0.489668 0.491844 0.498037 0.509713 0.516984 0.524582 0.527173 0.538801 0.548208 0.553252 0.568461 0.569987 0.583388 0.594158 0.603375 0.612445 0.617882 0.635575 0.640299 0.654687 0.675874 0.700136 0.722195 0.749773 0.774956 0.785093 0.788584 0.825086 0.837639 0.849465 0.866739 0.870804 0.876852 0.888084 0.901996 0.909336 0.927897 0.936509 0.942755 0.957523 0.974560 0.977813 0.992667 1.001945 1.011447 1.018325 1.030067 1.033271 1.038592 1.048015 1.053730 1.059593 1.063967 1.076814 1.087137 1.096371 1.112337 1.115682 1.124171 1.128252 1.131605 1.152782 1.156931 1.161948 1.165873 1.179335 1.192847 1.198042 1.208505 1.214608 1.226286 1.238186 1.253023 1.271197 1.281621 1.291439 1.306561 1.327184 1.330203 1.357572 1.392596 1.447161 1.457202 1.467464 1.496816 1.557467 1.578178 1.645605 1.656297 1.768271 1.808232 22.433662 22.511706 22.541499 22.570554 22.583148 22.601880 22.623963 22.634489 22.650517 22.668213 22.675463 22.679099 22.691724 22.709174 22.711129 22.724320 22.736715 22.750526 22.774830 22.797749 41.526143 41.574152 29.117878 29.118373 15.961011 15.959913 15.958713 15.959231 15.958900 15.957774 15.957877 15.957071 15.956327 15.957075 15.956934 15.957286 15.956139 15.956557 15.956783 15.955817 15.956074 15.955743 15.956292 15.955445 2.469500 2.518510 1.282480 1.324602 1.393229 1.350595 1.414961 1.475661 1.438274 1.439555 1.487491 1.400902 1.396460 1.519110 1.427664 1.365412 1.460886 1.431385 1.338483 1.258094 1.123869 1.221950 1.194701 1.273179 1.079602 1.258056 0.996839 1.047440 1.108628 1.210055 1.074913 1.116074 1.100018 1.137625 1.114839 1.088007 1.184499 1.045454 1.214386 1.314237 1.091285 1.192356 1.229479 1.305527 1.379509 1.313567 1.223980 1.274494 1.230106 1.260436 1.304960 1.419129 1.275372 1.257220 1.248232 1.274868 1.469935 1.742820 1.817830 1.670713 1.485112 2.218968 2.193397 1.330738 1.727286 1.152386 1.240515 1.138932 1.186323 1.166164 1.059963 1.299353 1.103577 1.272423 1.208089 1.102028 1.138738 1.219726 1.080784 1.195573 1.046421 1.130571 1.132748 1.179762 1.330680 1.265243 1.189272 1.309317 1.333633 1.251504 1.565528 1.134691 1.361330 1.185272 1.393189 1.234516 1.394710 1.300858 1.349526 1.354298 1.240535 1.191218 1.341835 1.363919 1.466413 1.409634 1.407540 1.473534 1.377198 1.420727 1.410844 1.523676 1.461784 1.557533 1.463629 1.677982 1.516617 1.648897 1.545286 1.587254 1.592500 1.586768 1.570056 1.565723 1.806521 1.728449 1.528917 1.998349 1.775716 1.722841 1.713111 1.795612 1.901498 1.893357 1.962912 1.856020 1.868588 1.908137 1.981939 1.886306 1.983660 2.299530 2.142095 2.242621 2.452973 2.038449 1.956469 2.263783 2.090194 2.563766 1.923996 1.873787 2.365921 2.196198 2.047094 1.934347 2.050501 2.469805 1.897840 2.076794 2.027684 2.298419 1.989870 2.016007 2.071012 1.985404 1.925771 2.106936 1.983267 2.025904 2.000417 2.054586 2.217163 2.237979 2.188837 2.156328 2.239402 2.070402 1.989430 2.162921 2.469592 2.207986 2.368166 2.931746 2.750097 2.878940 2.662485 2.907943 3.072771 2.654620 2.854716 2.940479 2.795676 2.993081 2.926877 3.052074 3.011737 2.938957 3.046794 2.935413 2.820408 2.851383 2.814513 2.718149 2.635591 2.735561 2.788560 2.782551 2.895564 2.914843 2.731758 2.765991 2.739290 2.829625 2.831245 2.798919 2.764710 2.720457 2.845748 2.745785 2.717200 2.772850 2.723223 2.812086 2.729035 2.721945 2.865006 2.773199 2.810477 2.793484 2.952413 2.886609 2.827398 2.963443 2.907265 3.035848 3.125078 3.241227 3.199372 3.168514 3.473420 3.624295 4.395142 5.048886 57.420813 57.407135 57.405042 57.409780 57.411525 57.414255 57.413541 57.403011 57.405213 57.398737 57.399681 57.386499 57.382559 57.375821 57.381080 57.392072 57.390224 57.399842 57.395551 57.403388 105.848546 105.843161 9.267202691553D+02 PT5499.600S 2018-01-17T07:46:35.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|24 H 1S|2S|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 1.13229 0.85951 0.94294 0.89454 1.18793 1.29839 0.97737 0.43430 0.49315 0.19765 1.13234 0.85939 0.94144 0.90824 1.00685 1.18464 1.24095 0.20370 0.36570 0.42738 1.17434 0.81391 0.71625 0.61683 0.86429 0.86097 0.88435 0.01470 0.04723 0.16550 1.17429 0.81390 0.71716 0.59375 0.87081 0.86553 0.89248 0.03260 0.03956 0.08868 1.17432 0.81390 0.71530 0.62814 0.87761 0.85293 0.88913 0.03974 0.04358 0.10542 1.17435 0.81383 0.71380 0.58035 0.86331 0.86002 0.85436 -0.04580 -0.06277 -0.20207 1.17435 0.81393 0.72193 0.49039 0.86080 0.87140 0.84734 -0.07625 -0.02634 -0.12895 1.17432 0.81400 0.71842 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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 H 1S 2S 24 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|24 H 1S|2S|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 1.13237 0.85944 0.94838 0.91081 1.13306 1.29655 1.00178 0.42033 0.50450 0.22995 1.13239 0.85935 0.94398 0.92163 0.99314 1.12922 1.28574 0.23074 0.33405 0.44416 1.17437 0.81393 0.71583 0.63420 0.85748 0.85611 0.88519 0.00304 0.04851 0.12633 1.17431 0.81392 0.71690 0.60302 0.86413 0.86036 0.89559 0.02363 0.03369 0.12844 1.17434 0.81392 0.71600 0.62722 0.87193 0.85104 0.89181 0.03754 0.03551 0.08008 1.17439 0.81383 0.71247 0.60165 0.85623 0.85548 0.84723 -0.05011 -0.06296 -0.17009 1.17438 0.81394 0.72114 0.50826 0.85759 0.86616 0.84500 -0.09806 -0.02434 -0.11591 1.17434 0.81400 0.71823 0.59220 0.85559 0.86238 0.89180 -0.01191 0.01090 0.10714 1.17427 0.81411 0.71721 0.66880 0.86868 0.88346 0.91087 0.10613 0.17404 0.22204 1.17431 0.81410 0.71963 0.67148 0.86238 0.89452 0.89682 0.11237 0.17584 0.21296 1.17429 0.81413 0.71949 0.66104 0.87333 0.88360 0.90186 0.09770 0.16792 0.21342 1.17429 0.81411 0.72090 0.65813 0.85380 0.90182 0.90816 0.09537 0.19661 0.29822 1.17428 0.81412 0.71820 0.66414 0.86785 0.88900 0.90505 0.10000 0.16290 0.20312 1.17431 0.81408 0.72083 0.68383 0.88955 0.86158 0.90682 0.16759 0.12241 0.28398 1.17430 0.81412 0.71932 0.66991 0.86018 0.89853 0.89771 0.08194 0.18808 0.23011 1.17452 0.81404 0.74113 0.55452 0.78733 0.88142 0.84513 0.06598 0.07902 0.12025 1.17427 0.81408 0.71956 0.66085 0.86751 0.89606 0.90745 0.11969 0.17297 0.20891 1.17421 0.81420 0.71798 0.75614 0.92391 0.91782 0.87478 0.26250 0.25815 0.17140 1.17425 0.81422 0.72194 0.73407 0.91861 0.91125 0.87709 0.26470 0.24459 0.16025 1.17426 0.81413 0.72120 0.64837 0.87086 0.87505 0.92449 0.10022 0.13296 0.21919 1.17449 0.81400 0.74209 0.54257 0.71738 0.90522 0.90626 -0.01854 0.04396 0.15041 1.17436 0.81433 0.74727 0.66660 0.89179 0.81381 0.92572 0.17838 0.11937 0.18370 0.51429 0.29849 0.51854 0.24756 0.51566 0.28735 0.51499 0.30203 0.51728 0.26489 0.51731 0.26446 0.51385 0.28552 0.51453 0.28054 0.51645 0.26813 0.51371 0.28772 0.51232 0.26419 0.51616 0.25643 0.51444 0.29245 0.51493 0.27461 0.51168 0.25562 0.51391 0.26076 0.51424 0.28078 0.51663 0.26910 0.52170 0.25080 0.51524 0.28892 0.51232 0.27336 0.51420 0.26432 0.51254 0.26695 0.51380 0.25518 0.51102 0.26781 0.51417 0.25198 0.51546 0.28177 0.51295 0.26435 0.51327 0.27632 0.51582 0.31367 0.49202 0.18845 0.51441 0.27982 0.51238 0.29383 0.51406 0.25410 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 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 H H -0.437163 -0.274406 -0.114983 -0.113977 -0.099388 0.421888 0.451848 -0.014657 -0.539593 -0.534421 -0.506776 -0.621403 -0.498648 -0.624970 -0.534185 -0.063331 -0.541361 -0.871075 -0.820959 -0.480743 0.022168 -0.515331 0.187217 0.233901 0.196994 0.182977 0.217831 0.218227 0.200624 0.204925 0.215427 0.198569 0.223489 0.227409 0.193104 0.210457 0.232694 0.225337 0.204978 0.214275 0.227500 0.195835 0.214320 0.221478 0.220509 0.231021 0.221168 0.233853 0.202779 0.222705 0.210412 0.170518 0.319529 0.205768 0.193794 0.231838 0.00000 5.08844885e-01 9.69466341e-03 -2.06254015e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2934 0.0246 -0.5242 1.3958 -165.5523 -137.0976 -132.5757 16.1660 -7.8660 -1.0165 -20.4771 7.9776 12.4995 16.1660 -7.8660 -1.0165 148.2259 -4.6802 -12.3810 18.0313 -3.8186 -12.6027 -17.1463 4.3148 -4.0017 -0.4996 -11332.9691 -1591.4565 -655.0741 678.4967 -279.2273 -24.7246 -0.7015 2.6331 14.6773 -1974.3555 -1663.4069 -374.5105 -24.8250 3.7774 -39.2050 0 -931.7018254 4.985E-9 3.403E-5 -15.2242202,5.9311586,9.2930616,12.0190009,-5.8481571,-0.7557311 C01 [X(C20H34O2)] 0.5088449 0.0096947 -0.206254 @ 0.000038318 -0.000082004 -0.000098188 0.000073531 0.000021238 0.000106035 -0.000049199 -0.000033387 0.000050307 -0.000046516 -0.000004362 -0.000078498 -0.000010486 -0.000108924 0.000110607 -0.000005194 0.000023345 0.000002935 -0.000052451 0.000070691 0.000007753 0.000059812 -0.000028840 0.000012066 0.000030334 -0.000016111 0.000011685 -0.000009671 -0.000049245 0.000007843 -0.000023759 0.000028221 0.000019484 0.000038140 0.000050403 0.000028681 0.000020466 0.000034175 -0.000010923 -0.000043427 -0.000052090 0.000058210 0.000056549 0.000022401 0.000029159 -0.000042669 0.000006467 0.000059737 -0.000046494 -0.000046141 -0.000007009 0.000020027 0.000013314 -0.000040325 0.000092389 0.000008218 -0.000062977 -0.000051545 -0.000008752 -0.000021515 -0.000096776 0.000027504 -0.000080351 -0.000025014 -0.000006662 -0.000038133 -0.000017366 -0.000009328 -0.000010589 0.000012234 0.000024274 0.000021764 -0.000010507 0.000018756 -0.000027317 -0.000012777 -0.000021902 -0.000025977 -0.000014773 0.000020618 0.000004497 0.000014756 0.000009418 0.000003276 0.000012464 0.000007232 -0.000006920 -0.000001853 0.000029598 0.000013417 0.000011351 -0.000006204 -0.000017172 0.000008217 -0.000000380 -0.000021705 0.000008520 -0.000034558 -0.000048084 -0.000010069 0.000022465 -0.000020038 -0.000001489 -0.000016728 -0.000006423 -0.000001824 -0.000001123 -0.000013777 0.000023418 0.000023532 -0.000004570 0.000021474 0.000008352 -0.000012359 -0.000012430 0.000008639 0.000001194 0.000005548 0.000001654 0.000019138 0.000046471 0.000003993 -0.000016747 0.000006825 0.000004198 -0.000022342 0.000003404 -0.000033569 0.000044153 0.000014918 -0.000002270 0.000003288 -0.000005723 0.000009977 0.000002836 0.000037005 0.000027174 0.000004120 -0.000032260 0.000009707 0.000010728 -0.000006148 0.000023380 -0.000022075 -0.000041742 0.000026892 0.000007257 -0.000000242 0.000010224 0.000033458 -0.000008246 -0.000014042 0.000005950 0.000007396 -0.000009495 0.000012450 0.000053008 0.000038252 0.000027053 -0.000015334 -0.000011369 -0.000012463 -0.000003627 -0.000015525 0.000001225 -0.000016969 -0.000021298 0.000006170 272.21279999999985 AuxInfo=1/0/N:19,18,22,13,11,20,9,10,15,17,12,14,8,16,21,4,3,5,7,6,1,2/rA:56OOCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s7s9;s4;s5;s8s11;s7;s6;s1s12s14;s8;s6;s7;s15;s2s17s20;s2;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000242488 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:19,18,22,13,11,20,9,10,15,17,12,14,8,16,21,4,3,5,7,6,1,2/rA:56OOCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s7s9;s4;s5;s8s11;s7;s6;s1s12s14;s8;s6;s7;s15;s2s17s20;s2;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25552.inp" -scrdir="/scratch/" chk=000242488-Freq.chk nprocshared=4 mem=7GB #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 000242488 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 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 1 1 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 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 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 (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| 0.000287 0.000057 0.029837 0.007182 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.614894e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2009.1360335121 288 664 288 85 85 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 56 56 56 1.00e+00 60 F C20H34O2 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 0 272.21279999999985 AuxInfo=1/0/N:19,18,22,13,11,20,9,10,15,17,12,14,8,16,21,4,3,5,7,6,1,2/rA:56OOCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6;s3;s7s9;s4;s5;s8s11;s7;s6;s1s12s14;s8;s6;s7;s15;s2s17s20;s2;s3;s4;s5;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7682471 0.1281324 0.1179690 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= 20100 NPrTT= 99354 LenC2= 17674 LenP2D= 55604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.56D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 274 274 274 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -931.200907361538 -931.340276963455 -0.139369601917 -931.690745870295 -0.350468906840 -931.694640963368 -0.003895093073 -931.700914196416 -0.006273233048 -931.701154968567 -0.000240772151 -931.701173351687 -0.000018383119 -931.701787742646 -0.000614390959 -931.701788757654 -0.000001015008 -931.701789081821 -0.000000324168 -931.701789418409 -0.000000336588 -931.701789425349 -0.000000006940 -931.701789426058 -0.000000000709 -931.701789426178 -0.000000000121 -931.701789426146 0.000000000033 -931.701789426 15 9.267204548103e+02 -6.184936970316e+03 2.317378692568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306614. IVT= 271438 IEndB= 271438 NGot= 939524096 MDV= 73286123 LenX= 73286123 LenY= 73202738 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523244 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878051336. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 1.95D+02 2.87D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.30D+01 3.26D-01. 168 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 3.17D-02 1.20D-02. 168 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 6.45D-06 1.98D-04. 70 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 4.09D-10 1.94D-06. 3 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 2.91D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 745 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.288 2.541 196.465 0.409 0.226 171.931 348.256 -0.221 327.586 0.778 3.934 329.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7911.100S 2018-01-17T08:20:04.000+01:00 -18.75015 -18.74771 -9.94203 -9.93881 -9.92854 -9.90585 -9.90528 -9.89618 -9.89512 -9.89363 -9.89300 -9.88833 -9.88711 -9.88679 -9.88674 -9.88659 -9.88632 -9.88557 -9.88549 -9.88522 -9.88325 -9.87694 -0.91847 -0.91435 -0.78377 -0.76383 -0.72047 -0.70845 -0.68458 -0.67729 -0.65164 -0.63704 -0.62284 -0.61344 -0.60633 -0.59152 -0.55653 -0.54513 -0.53389 -0.51410 -0.50371 -0.49115 -0.47559 -0.46672 -0.43662 -0.42985 -0.42506 -0.41533 -0.41052 -0.40245 -0.39897 -0.39274 -0.39149 -0.38331 -0.37311 -0.36833 -0.36111 -0.35814 -0.35049 -0.34513 -0.34204 -0.34157 -0.33545 -0.33117 -0.32164 -0.31472 -0.30837 -0.30720 -0.30571 -0.30150 -0.29503 -0.29396 -0.28319 -0.28236 -0.27848 -0.27346 -0.26426 -0.26128 -0.26004 -0.25290 -0.25041 -0.23568 -0.22939 -0.20464 -0.19322 0.03965 0.05924 0.06988 0.07186 0.07854 0.07944 0.08744 0.09294 0.09801 0.10041 0.10487 0.10896 0.11540 0.11696 0.11853 0.12285 0.12786 0.13302 0.13494 0.13989 0.14328 0.14601 0.14774 0.15068 0.15261 0.15591 0.16059 0.16525 0.17160 0.17293 0.17547 0.17618 0.18378 0.18617 0.18795 0.19165 0.19684 0.20041 0.20452 0.20686 0.21037 0.21239 0.21626 0.21718 0.22087 0.23052 0.23336 0.23728 0.24687 0.24896 0.24960 0.25560 0.25840 0.26823 0.26955 0.27191 0.28274 0.28832 0.29794 0.29987 0.30234 0.31324 0.31704 0.32472 0.33222 0.33484 0.33895 0.34344 0.34665 0.35565 0.35847 0.36505 0.37097 0.37438 0.38039 0.38502 0.39203 0.39787 0.40911 0.41890 0.42418 0.42689 0.43394 0.44140 0.44861 0.45643 0.45677 0.46196 0.47170 0.47875 0.48967 0.49184 0.49804 0.50971 0.51698 0.52458 0.52718 0.53881 0.54821 0.55326 0.56846 0.57000 0.58340 0.59417 0.60339 0.61245 0.61788 0.63558 0.64030 0.65469 0.67588 0.70014 0.72222 0.74978 0.77496 0.78509 0.78858 0.82509 0.83765 0.84947 0.86673 0.87080 0.87685 0.88809 0.90199 0.90934 0.92790 0.93651 0.94276 0.95752 0.97456 0.97781 0.99267 1.00195 1.01145 1.01832 1.03007 1.03327 1.03859 1.04801 1.05373 1.05959 1.06397 1.07682 1.08714 1.09637 1.11234 1.11569 1.12417 1.12825 1.13161 1.15278 1.15693 1.16194 1.16587 1.17933 1.19284 1.19804 1.20850 1.21461 1.22628 1.23819 1.25302 1.27119 1.28162 1.29144 1.30656 1.32720 1.33020 1.35757 1.39259 1.44716 1.45720 1.46746 1.49681 1.55746 1.57818 1.64561 1.65630 1.76827 1.80823 22.43366 22.51171 22.54150 22.57056 22.58315 22.60188 22.62396 22.63449 22.65052 22.66821 22.67547 22.67910 22.69172 22.70917 22.71113 22.72432 22.73672 22.75053 22.77483 22.79775 41.52615 41.57415 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 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 H H -0.437173 -0.274406 -0.114870 -0.113886 -0.099434 0.421818 0.451924 -0.014649 -0.539695 -0.534474 -0.506758 -0.621386 -0.498727 -0.624883 -0.534037 -0.063289 -0.541265 -0.871139 -0.821012 -0.480771 0.022098 -0.515334 0.187181 0.233818 0.197007 0.182984 0.217838 0.218222 0.200632 0.204950 0.215419 0.198562 0.223477 0.227396 0.193123 0.210475 0.232674 0.225317 0.204959 0.214242 0.227495 0.195816 0.214292 0.221494 0.220538 0.231029 0.221175 0.233844 0.202775 0.222720 0.210421 0.170546 0.319525 0.205771 0.193792 0.231839 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 O O C C C C C C C C C C C C C C C C C C C C -0.117648 -0.274406 0.072311 0.119932 0.097573 0.421818 0.451924 0.168335 -0.103636 -0.128891 -0.092776 -0.170514 -0.095129 -0.166892 -0.114835 0.164206 -0.131157 -0.198078 -0.163217 -0.047630 0.192644 0.116068 0.00000 -5.09870215e-01 -8.86632707e-03 -2.03959073e-01 2.64288113e+02 2.54085722e+00 1.96465423e+02 4.09034775e-01 2.25715149e-01 1.71930999e+02 -2.6348 0.0007 0.0009 0.0011 8.1684 15.6475 32.7972 51.8074 72.8760 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7747 51.7588 72.6763 85.5208 89.1155 117.9306 136.9278 142.9743 179.0030 185.9833 195.6486 210.4197 231.6794 238.5532 255.3274 267.8659 277.6237 285.3319 301.1850 317.1510 323.8947 348.6173 375.6933 382.9731 385.6810 403.3124 423.9986 427.9051 449.9596 452.4078 460.6290 474.3778 505.6605 521.3754 529.7687 555.4224 576.4185 619.9199 638.7731 721.1455 752.1731 793.2133 795.6555 806.1082 826.9466 840.0592 854.1575 883.9957 889.4742 907.7130 910.6615 916.7962 935.5976 943.5405 952.7683 976.4083 985.1488 986.9845 993.1129 1004.8184 1014.3057 1020.3624 1029.2142 1044.4460 1053.1021 1060.9390 1074.8488 1087.8252 1091.8683 1097.8524 1110.5506 1115.0260 1122.9082 1128.4080 1131.1774 1136.7346 1141.6937 1154.2544 1160.7139 1170.7383 1192.9898 1193.8863 1195.6559 1210.9072 1234.5618 1237.3182 1243.3847 1244.7739 1252.1687 1271.5149 1273.9340 1280.6995 1284.0484 1293.1030 1298.7128 1305.6949 1311.8220 1321.5148 1323.1124 1324.8651 1331.7185 1335.2769 1338.0243 1344.0492 1345.4301 1351.2368 1359.1827 1367.3278 1369.4452 1377.0581 1388.0901 1391.9329 1433.8570 1451.2277 1456.6098 1459.7389 1462.3142 1462.8812 1465.4012 1465.6220 1468.7610 1472.6621 1477.8121 1479.1470 1483.2343 1490.8122 1498.0549 1498.8902 2886.9255 2898.6972 2906.9137 2910.0914 2925.4587 2945.1631 2952.7366 2954.8190 2964.0414 2968.5485 2974.9850 2981.7844 2983.9896 2984.4816 2986.8787 2990.7531 2998.1226 3003.6636 3014.4945 3015.4295 3025.8773 3029.8317 3038.7014 3043.2203 3047.2992 3054.0141 3056.0272 3058.1297 3074.2055 3074.6877 3080.2304 3084.0059 3093.7316 3550.8738 4.5344 3.1766 3.0864 2.3146 3.3597 3.1583 1.6110 1.9806 2.3789 1.5515 3.3949 1.5990 2.1657 2.0565 1.9251 2.0923 2.1914 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