Gaussian 09 GINC-KIMIK2106 CBGUSER 000005878 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.20149999999984 0 1 AuxInfo=1/0/N:19,17,21,16,14,11,12,10,15,20,18,13,6,7,4,22,8,5,9,3,1,2/CRV:16.3,20.1/rA:52OOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5;s5;s7s10;s4;s8;s6;s9s12;s13s14;s5;s2s8;s8;s13;s9;s2s3s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22274.inp" -scrdir="/scratch/" chk=000005878.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005878 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 16 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 9 52 18 22 22 5 6 12 23 9 10 17 7 14 24 8 11 25 13 18 19 15 21 11 26 27 28 29 15 30 31 16 20 32 16 33 34 35 36 37 38 39 40 41 42 43 44 45 46 22 47 48 49 50 51 1.4258 0.9711 1.445 1.3521 1.2296 1.5442 1.5349 1.5251 1.1007 1.5603 1.5384 1.557 1.5611 1.5361 1.095 1.5695 1.5507 1.1021 1.5478 1.5376 1.5483 1.553 1.5337 1.54 1.0965 1.0965 1.0936 1.0959 1.5398 1.095 1.0958 1.5331 1.5232 1.1014 1.5261 1.0962 1.0977 1.0961 1.0964 1.097 1.0963 1.0964 1.0929 1.0947 1.0952 1.0966 1.0946 1.0945 1.0931 1.5066 1.0959 1.0971 1.0956 1.0967 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 18 5 5 5 6 6 12 4 4 4 9 9 10 4 4 4 7 7 14 6 6 6 8 8 11 7 7 7 13 13 18 1 1 1 5 5 15 5 5 5 11 11 26 7 7 7 10 10 28 4 4 4 15 15 30 8 8 8 16 16 20 6 6 6 16 16 33 9 9 9 12 12 35 13 13 13 14 14 37 5 5 5 39 39 40 2 2 2 8 8 42 8 8 8 44 44 45 13 13 13 22 22 47 9 9 9 49 49 50 2 2 3 1 2 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 52 22 6 12 23 12 23 23 9 10 17 10 17 17 7 14 24 14 24 24 8 11 25 11 25 25 13 18 19 18 19 19 5 15 21 15 21 21 11 26 27 26 27 27 10 28 29 28 29 29 15 30 31 30 31 31 16 20 32 20 32 32 16 33 34 33 34 34 12 35 36 35 36 36 14 37 38 37 38 38 39 40 41 40 41 41 8 42 43 42 43 43 44 45 46 45 46 46 22 47 48 47 48 48 49 50 51 50 51 51 3 20 20 109.429 123.4966 113.1408 103.5224 108.8217 118.4806 106.1605 106.2912 100.6184 107.7795 113.397 116.9463 109.3542 108.7033 108.8167 111.3379 109.0234 110.8467 109.6333 107.1475 111.7598 112.2372 106.17 114.4094 106.3293 105.1715 108.3185 110.8371 111.5514 105.2005 112.276 108.4896 111.8577 109.0203 106.6228 103.1897 115.6665 110.3821 111.8427 110.6553 110.5199 107.4495 109.6782 106.5105 113.1164 110.7895 109.7207 109.1088 107.6821 106.1411 104.5948 111.8928 111.4443 111.1742 110.3079 107.4699 112.7787 111.6072 107.5595 111.1469 106.7559 106.6083 112.2159 110.1508 109.8043 108.7622 109.0463 106.698 106.9696 112.547 111.3488 109.7956 109.9281 106.269 111.3915 109.7438 110.7084 108.8354 109.6436 106.375 110.6162 112.9715 112.6058 106.4813 107.41 106.3818 114.0147 106.0774 106.9367 110.8789 111.57 106.9495 111.3606 112.2954 112.4627 105.8438 107.4742 107.0242 114.62 111.0764 108.6419 107.4781 107.4129 107.3154 110.8517 110.3257 113.0018 105.6995 108.7653 107.8919 121.0908 117.8373 120.8634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 52 52 22 22 22 18 18 6 6 6 12 12 12 23 23 23 5 5 5 12 12 12 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 10 10 10 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 9 9 9 10 10 10 4 4 4 14 14 14 24 24 24 4 4 4 7 7 7 24 24 24 6 6 6 11 11 11 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 18 18 18 19 19 19 7 7 7 13 13 13 19 19 19 7 7 7 13 13 13 18 18 18 1 1 1 5 5 5 21 21 21 1 1 1 5 5 5 15 15 15 5 5 5 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 8 8 8 20 20 20 32 32 32 8 8 8 16 16 16 32 32 32 6 6 6 33 33 33 34 34 34 13 13 47 47 48 48 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 9 9 9 18 18 18 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 5 15 21 8 42 43 3 20 9 10 17 9 10 17 9 10 17 7 14 24 7 14 24 7 14 24 15 30 31 15 30 31 15 30 31 1 15 21 1 15 21 1 15 21 11 26 27 11 26 27 11 26 27 39 40 41 39 40 41 39 40 41 8 11 25 8 11 25 8 11 25 16 33 34 16 33 34 16 33 34 13 18 19 13 18 19 13 18 19 10 28 29 10 28 29 10 28 29 16 20 32 16 20 32 16 20 32 2 42 43 2 42 43 2 42 43 44 45 46 44 45 46 44 45 46 12 35 36 12 35 36 12 35 36 49 50 51 49 50 51 49 50 51 7 28 29 7 28 29 7 28 29 9 35 36 9 35 36 9 35 36 14 37 38 14 37 38 14 37 38 22 47 48 22 47 48 22 47 48 13 37 38 13 37 38 13 37 38 2 3 2 3 2 3 70.8455 -42.6283 -161.7965 -36.654 -158.9609 87.1532 -164.8683 20.3362 175.48 -61.5436 58.8321 45.9744 168.9508 -70.6735 -66.7805 56.1959 176.5716 59.0 -178.5378 -60.5356 -179.5901 -57.1279 60.8743 -60.2835 62.1787 -179.8191 -34.3461 -154.8032 84.836 -160.5259 79.017 -41.3438 80.2355 -40.2217 -160.5825 -156.4574 -39.4136 81.2165 87.1951 -155.7612 -35.1311 -36.8489 80.1949 -159.175 56.7244 -63.0347 179.2302 169.0636 49.3044 -68.4307 -66.5623 173.6785 55.9434 -177.7807 -58.5263 62.0256 70.8252 -169.9205 -49.3686 -57.9299 61.3244 -178.1236 178.2324 -51.6838 62.7054 55.4739 -174.4422 -60.0531 -62.6126 67.4712 -178.1396 -175.3723 63.2985 -53.9238 -54.0875 -175.4167 67.361 65.5002 -55.829 -173.0513 -55.7639 -170.6953 68.2971 175.2879 60.3565 -60.6511 59.6657 -55.2657 -176.2733 50.24 -72.6342 170.4948 178.9486 56.0744 -60.7966 -64.7584 172.3674 55.4964 56.4031 -177.6404 -61.0385 174.9736 -59.0699 57.532 -67.2232 58.7332 175.3352 170.2876 -70.0801 49.0179 53.4221 173.0544 -67.8476 -66.9124 52.7198 171.8179 61.8322 -179.6647 -58.8715 -176.3673 -57.8642 62.929 -60.5344 57.9687 178.7619 138.1764 17.5074 -101.699 19.1467 -101.5222 139.2714 -105.0235 134.3075 15.1012 -58.8231 57.9126 178.7877 66.2443 -177.02 -56.1448 -177.1015 -60.3658 60.5094 -53.1556 70.646 -174.5666 68.4691 -167.7293 -52.9419 -176.1403 -52.3387 62.4488 9.1018 131.5074 -111.9285 130.0366 -107.5578 9.0063 -110.8443 11.5613 128.1254 -56.4884 -177.0849 65.792 177.3079 56.7114 -60.4117 61.4262 -59.1703 -176.2934 46.547 -75.5038 166.6795 173.396 51.3452 -66.4715 -70.6313 167.3179 49.5011 54.4064 175.5349 -68.4862 176.5291 -62.3423 53.6366 -67.4755 53.653 169.632 -24.9631 160.229 99.0247 -75.7832 -145.7753 39.4168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 16637 LenP2D= 53189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.39D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00229 0.00293 0.00309 0.00358 0.00482 0.00522 0.00560 0.00621 0.00635 0.00931 0.01275 0.01349 0.01576 0.01917 0.01963 0.02502 0.02617 0.02874 0.03205 0.03454 0.03544 0.03747 0.03873 0.03911 0.04165 0.04259 0.04449 0.04587 0.04656 0.04701 0.04748 0.04799 0.04900 0.04931 0.04965 0.05088 0.05145 0.05193 0.05218 0.05308 0.05371 0.05390 0.05443 0.05452 0.05510 0.05549 0.05576 0.05675 0.05695 0.05769 0.05875 0.06201 0.06443 0.06960 0.07050 0.07221 0.07421 0.07779 0.07974 0.08065 0.08128 0.08296 0.08365 0.08543 0.10024 0.10031 0.10790 0.10994 0.11312 0.11648 0.11888 0.11966 0.12838 0.13232 0.13986 0.14549 0.15166 0.15734 0.15957 0.15984 0.16000 0.16000 0.16004 0.16049 0.16079 0.16176 0.16301 0.16559 0.17386 0.17677 0.18753 0.19530 0.21082 0.21427 0.22359 0.22913 0.24237 0.24878 0.25329 0.26190 0.26936 0.27201 0.27430 0.27845 0.27896 0.28109 0.28255 0.28425 0.28556 0.28913 0.28939 0.29132 0.29389 0.29793 0.30659 0.32579 0.33420 0.33519 0.33706 0.33917 0.34003 0.34029 0.34032 0.34059 0.34072 0.34079 0.34090 0.34099 0.34104 0.34115 0.34136 0.34168 0.34190 0.34193 0.34211 0.34255 0.34268 0.34276 0.34303 0.34321 0.34424 0.34475 0.34564 0.34596 0.35701 0.41074 0.48257 0.52794 0.89250 RFO step: Lambda=-5.99744513D-07. 1 2 3 0.00089021 0.00000202 0.00000000 0.00000168 0.00000075 0.00000075 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 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 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 2.79810 1.87149 2.82798 2.65255 2.35637 2.94550 2.91553 2.93066 2.10473 2.99565 2.92201 2.93854 2.95996 2.92735 2.09808 2.97753 2.94303 2.11139 2.95932 2.91949 2.93355 2.98040 2.90571 2.93654 2.09329 2.09312 2.09081 2.09249 2.95538 2.08616 2.09241 2.91720 2.91369 2.10425 2.91629 2.09144 2.10014 2.09140 2.08677 2.09430 2.09559 2.08906 2.08364 2.09135 2.08198 2.09423 2.08631 2.08701 2.08496 2.88771 2.09521 2.08824 2.08418 2.08560 2.08627 1.89746 2.13007 1.98671 1.81857 1.85656 2.07384 1.84762 1.86756 1.76170 1.88982 1.96370 2.04264 1.88940 1.91390 1.89835 1.94194 1.90018 1.93268 1.90496 1.88518 1.95087 1.96278 1.84085 1.98895 1.85047 1.85707 1.88320 1.89676 1.96474 1.84972 1.95928 1.90573 1.97609 1.95320 1.79242 1.79686 1.99630 1.95522 1.93928 1.91226 1.93383 1.89373 1.91668 1.86619 1.97162 1.92400 1.91328 1.90939 1.88911 1.85230 1.81837 1.95916 1.92768 1.95379 1.93938 1.86692 1.96627 1.94141 1.84882 1.95053 1.86879 1.88153 1.96228 1.91654 1.89699 1.91845 1.90548 1.86117 1.87426 1.91837 1.92187 1.94409 1.94994 1.85588 1.94094 1.90894 1.91648 1.92103 1.91936 1.85516 1.91832 1.95946 1.96317 1.86867 1.88973 1.86040 1.99824 1.79654 1.86312 1.96295 1.93189 1.90335 1.93334 1.94336 1.96002 1.86342 1.87849 1.88108 2.02376 1.92418 1.94021 1.85387 1.86688 1.84444 1.92864 1.90472 1.95348 1.88214 1.90167 1.89148 2.06243 2.06740 2.15170 1.14216 -0.87918 -2.97934 -0.56089 -2.69681 1.58334 -2.98084 0.22069 3.07599 -1.05239 1.06574 0.79053 2.94533 -1.21972 -1.17949 0.97531 3.09344 1.00062 3.13412 -1.07338 -3.13053 -0.99703 1.07865 -1.03230 1.10121 -3.10629 -0.58249 -2.69999 1.50139 -2.81552 1.35016 -0.73164 1.37964 -0.73787 -2.81967 -2.79227 -0.68009 1.44544 1.44523 -2.72578 -0.60025 -0.72723 1.38495 -2.77270 0.98540 -1.10697 3.12123 2.95997 0.86759 -1.18739 -1.16318 3.02763 0.97264 -3.09706 -1.01918 1.07919 1.25457 -2.95073 -0.85237 -0.99273 1.08516 -3.09966 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-0.00004 -0.00008 0.00006 -0.00026 0.00003 -0.00022 0.00022 0.00016 -0.00008 -0.00027 0.00005 0.00005 0.00019 0.00009 0.00012 0.00017 -0.00039 -0.00006 -0.00002 0.00017 -0.00007 0.00009 -0.00024 -0.00012 0.00029 0.00006 -0.00008 0.00001 -0.00016 0.00018 -0.00006 0.00011 -0.00001 -0.00067 -0.00030 0.00017 0.00049 0.00029 -0.00004 0.00003 -0.00016 0.00007 -0.00003 0.00013 0.00002 0.00003 -0.00014 -0.00007 0.00010 0.00008 0.00043 0.00005 -0.00004 -0.00005 -0.00053 0.00020 -0.00025 0.00011 -0.00017 0.00017 0.00004 0.00013 -0.00032 0.00014 0.00040 0.00008 -0.00023 -0.00007 0.00015 -0.00027 -0.00018 0.00034 -0.00001 -0.00003 -0.00011 0.00039 -0.00022 -0.00232 -0.00252 -0.00250 0.00616 0.00595 0.00573 -0.00595 -0.00708 -0.00024 -0.00004 0.00045 -0.00034 -0.00014 0.00034 -0.00043 -0.00023 0.00025 0.00036 0.00025 0.00024 0.00052 0.00041 0.00040 0.00081 0.00070 0.00069 0.00024 0.00015 0.00009 0.00022 0.00013 0.00007 -0.00004 -0.00013 -0.00019 -0.00014 0.00028 0.00014 -0.00040 0.00003 -0.00012 -0.00037 0.00006 -0.00009 -0.00029 0.00011 0.00005 -0.00004 0.00037 0.00031 -0.00055 -0.00015 -0.00021 0.00154 0.00148 0.00150 0.00180 0.00174 0.00175 0.00192 0.00186 0.00187 -0.00015 -0.00044 -0.00010 -0.00008 -0.00037 -0.00004 -0.00032 -0.00061 -0.00028 0.00005 -0.00013 -0.00018 -0.00008 -0.00027 -0.00032 0.00025 0.00006 0.00001 0.00013 0.00014 0.00018 0.00025 0.00026 0.00029 0.00002 0.00003 0.00007 0.00004 0.00024 0.00026 -0.00003 0.00017 0.00019 -0.00001 0.00018 0.00021 -0.00006 -0.00020 -0.00023 -0.00039 -0.00052 -0.00055 0.00011 -0.00003 -0.00006 -0.00230 -0.00197 -0.00214 -0.00224 -0.00192 -0.00209 -0.00263 -0.00230 -0.00247 -0.00010 0.00002 0.00015 -0.00011 0.00001 0.00013 0.00031 0.00043 0.00055 0.00002 0.00021 0.00043 -0.00013 0.00007 0.00029 -0.00002 0.00018 0.00040 -0.00038 -0.00004 -0.00036 -0.00056 -0.00021 -0.00054 -0.00068 -0.00034 -0.00066 0.00039 0.00002 0.00026 -0.00003 -0.00040 -0.00017 0.00017 -0.00021 0.00003 -0.00013 -0.00086 -0.00005 0.00011 -0.00061 0.00019 0.00027 -0.00045 0.00035 -0.00016 -0.00025 -0.00033 -0.00013 -0.00022 -0.00030 -0.00031 -0.00040 -0.00048 -0.00054 -0.00053 -0.00078 -0.00065 -0.00064 -0.00089 -0.00033 -0.00032 -0.00056 0.00026 0.00033 0.00051 0.00035 0.00041 0.00060 0.00055 0.00062 0.00080 0.00428 0.00308 0.00431 0.00311 0.00417 0.00297 2.79796 1.87188 2.82749 2.65196 2.35689 2.94547 2.91545 2.93092 2.10489 2.99610 2.92217 2.93863 2.95990 2.92743 2.09832 2.97750 2.94316 2.11162 2.95938 2.91988 2.93363 2.98091 2.90609 2.93672 2.09340 2.09321 2.09088 2.09259 2.95538 2.08620 2.09254 2.91718 2.91390 2.10446 2.91643 2.09155 2.10029 2.09153 2.08683 2.09441 2.09571 2.08922 2.08372 2.09144 2.08203 2.09443 2.08643 2.08707 2.08509 2.88820 2.09530 2.08828 2.08417 2.08565 2.08641 1.89740 2.13120 1.98660 1.81873 1.85619 2.07389 1.84771 1.86771 1.76179 1.88995 1.96368 2.04272 1.88878 1.91423 1.89826 1.94196 1.89997 1.93264 1.90520 1.88527 1.95098 1.96281 1.84072 1.98865 1.85045 1.85740 1.88324 1.89641 1.96451 1.84984 1.95942 1.90601 1.97606 1.95358 1.79225 1.79683 1.99626 1.95514 1.93934 1.91201 1.93385 1.89351 1.91691 1.86635 1.97154 1.92373 1.91333 1.90944 1.88930 1.85239 1.81849 1.95933 1.92729 1.95372 1.93936 1.86709 1.96620 1.94150 1.84858 1.95041 1.86908 1.88159 1.96220 1.91655 1.89684 1.91864 1.90541 1.86129 1.87425 1.91770 1.92156 1.94426 1.95043 1.85617 1.94090 1.90897 1.91631 1.92110 1.91933 1.85528 1.91834 1.95949 1.96303 1.86859 1.88983 1.86048 1.99867 1.79659 1.86308 1.96290 1.93135 1.90354 1.93309 1.94347 1.95985 1.86360 1.87853 1.88121 2.02345 1.92432 1.94061 1.85395 1.86665 1.84437 1.92879 1.90445 1.95330 1.88248 1.90166 1.89145 2.06232 2.06779 2.15148 1.13984 -0.88170 -2.98184 -0.55473 -2.69086 1.58906 -2.98679 0.21361 3.07575 -1.05243 1.06618 0.79019 2.94520 -1.21938 -1.17992 0.97508 3.09369 1.00098 3.13438 -1.07313 -3.13002 -0.99662 1.07905 -1.03149 1.10191 -3.10560 -0.58225 -2.69985 1.50148 -2.81530 1.35028 -0.73158 1.37960 -0.73800 -2.81986 -2.79241 -0.67981 1.44558 1.44483 -2.72576 -0.60037 -0.72760 1.38500 -2.77279 0.98511 -1.10686 3.12128 2.95993 0.86796 -1.18708 -1.16373 3.02748 0.97244 -3.09552 -1.01769 1.08068 1.25637 -2.94899 -0.85061 -0.99081 1.08701 -3.09779 3.12006 -0.90032 1.11694 0.98102 -3.03935 -1.02210 -1.09230 1.17051 -3.09542 -3.05172 1.08950 -0.94041 -0.93834 -3.08030 1.17297 1.14702 -0.99495 -3.02487 -0.99426 -2.99253 1.17742 3.03967 1.04140 -1.07184 1.00287 -0.99540 -3.10864 0.90318 -1.23872 3.01165 -3.13676 1.00453 -1.02828 -1.10400 3.03729 1.00448 0.99830 -3.07926 -1.03945 3.02719 -1.05037 0.98945 -1.17644 1.02919 3.06900 2.96159 -1.27859 0.85514 0.94161 2.98462 -1.16484 -1.17277 0.87024 3.00397 0.94008 3.01107 -1.16064 3.06919 -1.14300 0.96847 -1.16767 0.90332 3.01480 2.46412 0.34679 -1.69194 0.33625 -1.78108 2.46338 -1.81674 2.34912 0.31039 -1.00342 1.06371 -3.12621 1.14461 -3.07145 -0.97818 -3.10249 -1.03536 1.05791 -0.94725 1.20259 -3.06934 1.15569 -2.97766 -0.96640 -3.09321 -0.94337 1.06789 0.14361 2.24418 -1.96541 2.26493 -1.91768 0.15592 -1.93191 0.16866 2.24226 -0.98246 -3.10792 1.14575 3.09990 0.97443 -1.05508 1.04306 -1.08240 -3.11192 0.77246 -1.33425 2.90923 2.98675 0.88004 -1.15967 -1.24711 2.92937 0.88966 0.93766 3.05605 -1.18879 3.07845 -1.08635 0.95199 -1.16871 0.94968 2.98802 -0.32833 2.87528 1.81582 -1.26375 -2.50369 0.69992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000027 0.008439 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.268791e-06 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 9 52 18 22 22 5 6 12 23 9 10 17 7 14 24 8 11 25 13 18 19 15 21 11 26 27 28 29 15 30 31 16 20 32 16 33 34 35 36 37 38 39 40 41 42 43 44 45 46 22 47 48 49 50 51 1.4807 0.9904 1.4965 1.4037 1.2469 1.5587 1.5428 1.5508 1.1138 1.5852 1.5463 1.555 1.5663 1.5491 1.1103 1.5756 1.5574 1.1173 1.566 1.5449 1.5524 1.5772 1.5376 1.554 1.1077 1.1076 1.1064 1.1073 1.5639 1.1039 1.1073 1.5437 1.5419 1.1135 1.5432 1.1067 1.1113 1.1067 1.1043 1.1083 1.1089 1.1055 1.1026 1.1067 1.1017 1.1082 1.104 1.1044 1.1033 1.5281 1.1087 1.1051 1.1029 1.1036 1.104 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 9 18 5 5 5 6 6 12 4 4 4 9 9 10 4 4 4 7 7 14 6 6 6 8 8 11 7 7 7 13 13 18 1 1 1 5 5 15 5 5 5 11 11 26 7 7 7 10 10 28 4 4 4 15 15 30 8 8 8 16 16 20 6 6 6 16 16 33 9 9 9 12 12 35 13 13 13 14 14 37 5 5 5 39 39 40 2 2 2 8 8 42 8 8 8 44 44 45 13 13 13 22 22 47 9 9 9 49 49 50 2 2 3 1 2 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 52 22 6 12 23 12 23 23 9 10 17 10 17 17 7 14 24 14 24 24 8 11 25 11 25 25 13 18 19 18 19 19 5 15 21 15 21 21 11 26 27 26 27 27 10 28 29 28 29 29 15 30 31 30 31 31 16 20 32 20 32 32 16 33 34 33 34 34 12 35 36 35 36 36 14 37 38 37 38 38 39 40 41 40 41 41 8 42 43 42 43 43 44 45 46 45 46 46 22 47 48 47 48 48 49 50 51 50 51 51 3 20 20 108.7164 122.0439 113.8299 104.1966 106.373 118.8224 105.8611 107.0031 100.9377 108.2788 112.5116 117.0345 108.2549 109.6586 108.7673 111.2651 108.8724 110.7344 109.1464 108.0127 111.7763 112.459 105.4729 113.9587 106.0243 106.4023 107.8992 108.6764 112.5716 105.981 112.2588 109.19 113.2213 111.91 102.6984 102.9524 114.3795 112.026 111.1126 109.5645 110.8002 108.5027 109.8179 106.9246 112.9657 110.2373 109.623 109.4002 108.2381 106.1289 104.1851 112.2519 110.4481 111.9436 111.1186 106.9668 112.6588 111.2348 105.9298 111.7571 107.0738 107.8037 112.4305 109.8095 108.6897 109.9193 109.1757 106.6374 107.3872 109.9143 110.1148 111.3882 111.7233 106.3343 111.2074 109.3743 109.8061 110.0668 109.9713 106.2926 109.9119 112.269 112.4813 107.0668 108.2735 106.5931 114.4909 102.9344 106.7491 112.4689 110.6889 109.0537 110.7724 111.3465 112.301 106.7662 107.6293 107.7779 115.953 110.2476 111.1661 106.219 106.9646 105.6785 110.5029 109.1323 111.9262 107.8385 108.9575 108.3739 118.1684 118.453 123.2831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 52 52 52 22 22 22 18 18 6 6 6 12 12 12 23 23 23 5 5 5 12 12 12 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 10 10 10 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 9 9 9 10 10 10 4 4 4 14 14 14 24 24 24 4 4 4 7 7 7 24 24 24 6 6 6 11 11 11 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 18 18 18 19 19 19 7 7 7 13 13 13 19 19 19 7 7 7 13 13 13 18 18 18 1 1 1 5 5 5 21 21 21 1 1 1 5 5 5 15 15 15 5 5 5 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 8 8 8 20 20 20 32 32 32 8 8 8 16 16 16 32 32 32 6 6 6 33 33 33 34 34 34 13 13 47 47 48 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 9 9 9 18 18 18 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 16 22 22 22 22 22 5 15 21 8 42 43 3 20 9 10 17 9 10 17 9 10 17 7 14 24 7 14 24 7 14 24 15 30 31 15 30 31 15 30 31 1 15 21 1 15 21 1 15 21 11 26 27 11 26 27 11 26 27 39 40 41 39 40 41 39 40 41 8 11 25 8 11 25 8 11 25 16 33 34 16 33 34 16 33 34 13 18 19 13 18 19 13 18 19 10 28 29 10 28 29 10 28 29 16 20 32 16 20 32 16 20 32 2 42 43 2 42 43 2 42 43 44 45 46 44 45 46 44 45 46 12 35 36 12 35 36 12 35 36 49 50 51 49 50 51 49 50 51 7 28 29 7 28 29 7 28 29 9 35 36 9 35 36 9 35 36 14 37 38 14 37 38 14 37 38 22 47 48 22 47 48 22 47 48 13 37 38 13 37 38 13 37 38 2 3 2 3 2 65.4408 -50.373 -170.7035 -32.1366 -154.5158 90.7185 -170.7896 12.6448 176.2413 -60.2977 61.0622 45.2942 168.7552 -69.8849 -67.58 55.881 177.2409 57.3314 179.5721 -61.4999 -179.3664 -57.1257 61.8023 -59.1462 63.0945 -177.9775 -33.3742 -154.6983 86.0232 -161.3175 77.3584 -41.9201 79.0473 -42.2768 -161.5552 -159.9853 -38.9664 82.8179 82.8053 -156.1758 -34.3916 -41.6674 79.3515 -158.8643 56.4594 -63.4249 178.8331 169.5937 49.7094 -68.0326 -66.6453 173.4703 55.7284 -177.4487 -58.3945 61.8328 71.8815 -169.0642 -48.8369 -56.8792 62.175 -177.5977 178.7747 -51.5593 64.0019 56.2131 -174.1209 -58.5597 -62.566 67.1 -177.3389 -174.8536 62.4315 -53.8713 -53.7581 -176.4729 67.2242 65.7051 -57.0097 -173.3126 -56.9744 -171.4671 67.4509 174.146 59.6533 -61.4287 57.4588 -57.0339 -178.1159 51.7456 -70.9873 172.5397 -179.721 57.546 -58.9269 -63.2536 174.0135 57.5406 57.202 -176.4172 -59.5429 173.4677 -60.1516 56.7228 -67.4109 58.9699 175.8442 169.8179 -73.1448 49.1185 54.0787 171.116 -66.6207 -67.0441 49.9932 172.2565 53.8681 172.5202 -66.5081 175.8581 -65.4898 55.4819 -66.9199 51.7322 172.7039 141.1823 19.8572 -96.966 19.2729 -102.0522 141.1246 -104.0905 134.5844 17.7612 -57.4699 60.948 -179.098 65.6132 -175.969 -56.015 -177.7202 -59.3024 60.6516 -54.2963 68.9018 -175.8751 66.2175 -170.5844 -55.3613 -177.2372 -54.039 61.184 8.2357 128.6311 -112.6065 129.7647 -109.8399 8.9224 -110.7058 9.6896 128.4519 -56.2815 -178.0563 65.6657 177.6183 55.8435 -60.4345 59.7807 -61.9941 -178.272 44.2895 -76.4164 166.7308 171.1654 50.4595 -66.3933 -71.4353 167.8588 51.006 53.7093 175.0802 -68.142 176.3623 -62.2669 54.511 -66.9939 54.377 171.1549 -19.0568 164.5652 103.792 -72.586 -143.6896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 AuxInfo=1/0/N:19,17,21,16,14,11,12,10,15,20,18,13,6,7,4,22,8,5,9,3,1,2/CRV:16.3,20.1/rA:52OOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5;s5;s7s10;s4;s8;s6;s9s12;s13s14;s5;s2s8;s8;s13;s9;s2s3s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7548003 0.1473049 0.1364724 -9.95223 -9.92532 -9.91159 -9.90978 -9.90652 -9.90581 -9.90123 -9.89647 -9.89582 -9.89423 -9.89320 -9.89056 -9.89018 -9.88958 -9.88839 -9.88766 -9.88032 -1.01833 -0.94314 -0.93880 -0.80083 -0.77916 -0.73293 -0.72276 -0.70886 -0.67677 -0.67197 -0.65161 -0.64568 -0.62599 -0.60755 -0.58226 -0.56782 -0.55593 -0.52733 -0.51897 -0.50578 -0.48886 -0.48027 -0.45909 -0.45617 -0.44182 -0.43427 -0.43047 -0.42359 -0.41237 -0.40369 -0.39621 -0.38968 -0.38336 -0.37712 -0.37355 -0.36715 -0.36444 -0.35596 -0.35177 -0.34970 -0.34397 -0.34061 -0.33362 -0.32979 -0.32321 -0.31696 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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 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0.00016 0.01145 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 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 1 4.7969 -2.6655 0.8861 5.5588 -190.0795 -134.6630 -127.7660 0.7635 -0.1501 0.3516 -39.2433 16.1731 23.0702 0.7635 -0.1501 0.3516 233.8222 3.6066 -7.1697 -18.6657 -87.1880 42.6675 -1.0142 2.0612 -3.7892 -2.4828 -10807.1771 -1463.0063 -759.2469 -16.0089 -28.4202 -0.2825 5.2052 47.0811 -2.1747 -1712.4847 -1383.6026 -362.7560 20.0865 7.6748 1.4403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:19,17,21,16,14,11,12,10,15,20,18,13,6,7,4,22,8,5,9,3,1,2/CRV:16.3,20.1/rA:52OOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5;s5;s7s10;s4;s8;s6;s9s12;s13s14;s5;s2s8;s8;s13;s9;s2s3s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7362976 0.1447962 0.1337667 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= 269 269 269 269 269 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 16583 LenP2D= 52899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.88D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 269 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -965.848921453320 -966.044112921483 -0.195191468162 -966.217848159133 -0.173735237651 -964.569587161247 1.648260997886 -966.222156524883 -1.652569363635 -966.406165160648 -0.184008635766 -966.406997304887 -0.000832144239 -966.407863395073 -0.000866090186 -966.407951504548 -0.000088109475 -966.408153505909 -0.000202001361 -966.408151997068 0.000001508841 -966.408154812143 -0.000002815075 -966.408155249530 -0.000000437387 -966.408155445879 -0.000000196349 -966.408155448557 -0.000000002678 -966.408155448697 -0.000000000140 -966.408155448713 -0.000000000016 -966.408155449 17 9.626565804976e+02 -6.323076291020e+03 2.357669878047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189124. IVT= 257774 IEndB= 257774 NGot= 2818572288 MDV= 2044477045 LenX= 2044477045 LenY= 2044398204 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88725304e+00 -1.04869569e+00 3.48636748e-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 8 8 8 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 0.024224282 0.029740835 -0.006532443 -0.009313707 0.031570494 0.000549095 -0.031744013 0.006823554 -0.004407533 -0.008410566 -0.000086406 0.009284137 -0.010895840 0.006811414 -0.003183835 -0.000856501 0.000096445 -0.008059716 -0.000715631 0.002882167 0.004227339 0.003272677 0.001373662 0.003467851 -0.002398880 -0.013320925 -0.004285052 0.001006620 0.000560893 -0.000209953 -0.001108625 -0.002627788 0.001358466 -0.000953636 -0.011337638 0.000026251 0.003733446 -0.007502578 0.005876171 0.000553924 -0.000144475 0.002588589 -0.002877989 -0.012687914 -0.005113122 0.000290218 -0.000013098 -0.003034403 0.000884602 -0.001262245 -0.005140741 0.021571352 0.003361938 -0.000588849 -0.000829462 -0.000675321 -0.000935893 0.005087491 -0.005536367 -0.006390722 0.003257648 0.008422017 0.002167044 0.005449995 -0.025793550 0.006783256 -0.000287146 0.004541078 -0.007233764 0.000776787 0.001244193 0.009169187 -0.000631267 -0.002946815 -0.009238057 0.002562594 -0.001725920 -0.007474361 0.002997030 0.006480622 0.002206218 -0.001591313 0.000761971 0.008205101 -0.004582950 0.005578540 -0.003083551 -0.002004534 -0.006066021 -0.001637472 -0.003342311 -0.002481351 0.006435732 0.003277706 0.002181544 -0.007520697 0.005193318 -0.004912633 0.001964475 0.001612515 0.000323718 -0.008474139 0.005920246 0.002454383 0.004932466 0.004702185 0.000088955 -0.003802745 -0.005071431 -0.005562118 -0.002194332 -0.001913514 0.000424623 0.007852745 0.002972061 0.005163033 -0.000896617 -0.006355573 -0.000725947 0.000866394 0.003668494 -0.006930326 0.003112057 -0.002591527 0.005079115 0.003138143 0.003118999 -0.002198560 -0.008264686 0.003423310 0.005525025 0.000605541 -0.006674412 -0.000309089 0.000474928 0.003730762 -0.004902425 0.002700949 -0.001741124 -0.002174250 0.006375791 -0.005157300 -0.003768294 0.000596278 -0.002660111 0.005880608 -0.000317707 0.004674273 -0.003804547 0.001247525 -0.005318850 -0.003321545 -0.002178326 0.002065676 -0.004552683 0.013986986 0.031744013 0.007202501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.422920228189 -966.422935190098 -0.000014961909 -966.422934778060 0.000000412038 -966.422935344967 -0.000000566907 -966.422935373037 -0.000000028070 -966.422935384763 -0.000000011726 -966.422935385403 -0.000000000641 -966.422935385420 -0.000000000017 -966.422935385424 -0.000000000004 -966.422935385 9 9.614511766117e+02 -6.280594510714e+03 2.337204740810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189124. IVT= 257774 IEndB= 257774 NGot= 2818572288 MDV= 2044477045 LenX= 2044477045 LenY= 2044398204 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= 39340 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 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 -18.796197 -18.753557 -18.747923 -10.023420 -9.958019 -9.957040 -9.929847 -9.919198 -9.916971 -9.914555 -9.911648 -9.907387 -9.904059 -9.902528 -9.900666 -9.900270 -9.898019 -9.897552 -9.894775 -9.894545 -9.891662 -9.882230 -0.993614 -0.924123 -0.923206 -0.796661 -0.773814 -0.728629 -0.718871 -0.703796 -0.673442 -0.667877 -0.646877 -0.639860 -0.623861 -0.605062 -0.579395 -0.564455 -0.551758 -0.525638 -0.512147 -0.501815 -0.481974 -0.472884 -0.452706 -0.450486 -0.437837 -0.429883 -0.426724 -0.420657 -0.408084 -0.401402 -0.392817 -0.387577 -0.382442 -0.376355 -0.371358 -0.365490 -0.361910 -0.355480 -0.351557 -0.345638 -0.342513 -0.336742 -0.332674 -0.329897 -0.323055 -0.317362 -0.315782 -0.309282 -0.303421 -0.300234 -0.297736 -0.288749 -0.286457 -0.282132 -0.275956 -0.273013 -0.269075 -0.255573 -0.247170 -0.242803 -0.213720 -0.210625 -0.041528 0.035015 0.039583 0.058358 0.064601 0.066865 0.070614 0.078848 0.082454 0.089925 0.096593 0.100956 0.103624 0.105720 0.107234 0.115402 0.118336 0.121873 0.123948 0.128761 0.133746 0.138695 0.139411 0.142182 0.146342 0.148320 0.150841 0.157378 0.159964 0.165362 0.167191 0.177034 0.178270 0.184236 0.190297 0.192526 0.193729 0.199164 0.200653 0.202936 0.206440 0.211954 0.215214 0.222263 0.227719 0.231044 0.237692 0.239506 0.246339 0.250423 0.254078 0.258211 0.273654 0.286455 0.288093 0.289776 0.292682 0.294834 0.308441 0.309587 0.312269 0.322548 0.324979 0.337069 0.344523 0.348784 0.349924 0.355385 0.365567 0.369136 0.375583 0.382200 0.386693 0.399299 0.403024 0.406192 0.413458 0.416602 0.424744 0.435256 0.438193 0.446049 0.448048 0.456070 0.468680 0.471387 0.479909 0.482067 0.497226 0.500817 0.505376 0.513451 0.520778 0.525227 0.537866 0.541680 0.558967 0.569744 0.585003 0.591779 0.597109 0.609447 0.617308 0.629435 0.645250 0.651099 0.682287 0.698081 0.730684 0.757413 0.775127 0.795679 0.806228 0.807811 0.824212 0.826564 0.849317 0.865191 0.873619 0.880633 0.884425 0.913412 0.915047 0.924552 0.929566 0.938562 0.957656 0.963648 0.973811 0.982149 0.988786 0.997980 1.016266 1.031631 1.037712 1.055028 1.065359 1.076932 1.079994 1.088871 1.096940 1.104494 1.115002 1.127314 1.138086 1.143484 1.149879 1.156438 1.167984 1.174923 1.186422 1.197845 1.206157 1.219330 1.230012 1.237977 1.249914 1.275034 1.278127 1.315950 1.324082 1.326598 1.360788 1.391720 1.405329 1.446971 1.476524 1.511179 1.551912 1.614305 1.668157 1.685762 1.772473 1.802330 22.392911 22.455179 22.513397 22.572821 22.586522 22.603244 22.607845 22.623769 22.643744 22.652950 22.669810 22.679656 22.682173 22.693546 22.703828 22.725518 22.750526 22.762905 22.767530 41.506945 41.571494 41.579139 29.115664 29.117341 29.116884 15.957450 15.957515 15.961023 15.958440 15.957611 15.954961 15.957939 15.958071 15.956957 15.956919 15.956243 15.956889 15.956800 15.957437 15.956790 15.955450 15.956657 15.955680 15.955130 2.501697 2.741814 2.484429 1.310498 1.387131 1.384917 1.437392 1.439252 1.490703 1.459035 1.454442 1.466499 1.408747 1.449347 1.431363 1.383808 1.496100 1.401451 1.514001 1.316466 1.428868 1.316058 1.154034 1.367854 0.990665 1.024229 1.217727 1.189086 1.116085 1.096125 1.141936 1.276403 1.249548 1.417933 1.083318 1.596764 1.201404 1.373863 1.140115 1.166527 1.286562 1.253322 1.246071 1.318262 1.413119 1.438016 1.258110 1.379614 1.485746 1.273192 1.418567 1.380150 1.434216 1.355684 1.651471 1.292165 1.542679 1.856033 1.638611 2.245045 2.354091 2.163374 2.200952 1.523844 1.942534 1.215407 1.163841 1.117128 1.319552 1.144430 1.193353 1.060663 1.140891 1.196657 1.264145 1.316731 1.184808 1.134292 1.236199 1.210209 1.110736 1.112831 1.221375 1.444404 1.457456 1.236598 1.557581 1.386740 1.240596 1.446445 1.290906 1.359131 1.557183 1.341580 1.351560 1.238294 1.361243 1.359348 1.500732 1.432972 1.553201 1.477427 1.297055 1.377836 1.287643 1.271917 1.506055 1.639029 1.522910 1.452386 1.625014 1.424605 1.528279 1.606968 1.756777 1.540118 1.642474 1.460976 1.645310 1.641044 1.483037 1.632285 1.747432 2.045299 1.783690 1.815609 1.847537 1.874742 1.928317 1.979918 1.801534 2.076925 1.975456 1.872173 2.216299 1.950867 2.003169 2.105645 2.755219 2.419661 2.259448 2.292847 2.353796 1.822777 2.192415 2.208547 1.858095 1.970434 2.032018 2.112073 2.104388 2.241601 2.468279 2.029957 2.178183 2.359473 2.189111 2.117725 2.297197 2.013461 1.961422 2.150534 2.048331 2.058661 2.110900 2.159626 1.969227 2.114277 2.008583 2.177786 2.298900 2.591555 2.300942 2.129083 2.408001 2.598682 2.385547 2.445832 2.540141 2.724621 2.848363 2.780738 2.914081 2.957145 2.684582 2.813095 2.803179 2.952952 2.896678 2.932991 2.913180 2.956242 2.856674 3.059914 3.052009 2.847167 2.883953 2.836901 2.895662 2.892729 2.823398 2.711522 2.729149 2.804306 2.815730 2.800923 2.737893 2.702956 2.688252 2.669739 2.849452 2.768216 2.799603 2.979420 2.808435 2.846902 2.814747 2.755302 2.817246 2.859593 2.865625 2.855585 2.960654 2.917789 2.917339 2.961543 2.915381 2.964907 3.300392 3.096026 3.160429 3.534712 3.351432 4.770253 5.256099 5.162904 57.414224 57.410017 57.411979 57.405141 57.412267 57.412196 57.406404 57.402448 57.401064 57.397078 57.384396 57.394502 57.401059 57.381576 57.376320 57.394791 57.401158 57.401175 57.394869 105.848576 105.840023 105.843507 9.614511766117D+02 PT5618.300S 2017-04-14T15:12:49.000+02:00 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 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 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 1.13224 0.85950 0.93910 0.90638 1.19680 1.23561 1.04561 0.41438 0.44846 0.24578 1.13224 0.85943 0.94520 0.84719 1.04605 1.16711 1.26022 0.19076 0.28178 0.44848 1.13250 0.85918 0.97544 0.84640 1.06562 1.31346 1.01212 0.20412 0.44355 0.36009 1.17428 0.81389 0.71678 0.61535 0.87675 0.86356 0.90086 0.05749 0.03072 0.16116 1.17434 0.81383 0.71876 0.52484 0.86821 0.87279 0.84505 -0.12169 -0.04363 -0.11384 1.17427 0.81390 0.71945 0.58307 0.87176 0.86023 0.90485 0.01933 0.03412 0.13327 1.17433 0.81393 0.71574 0.63197 0.85004 0.86701 0.89746 -0.00782 0.04641 0.12034 1.17432 0.81386 0.71482 0.56590 0.86763 0.86477 0.85581 0.00204 -0.04609 -0.13370 1.17446 0.81379 0.73920 0.51121 0.81488 0.84314 0.85574 -0.00540 0.03480 -0.00193 1.17424 0.81407 0.71929 0.67302 0.86461 0.90142 0.91409 0.11334 0.17188 0.21422 1.17423 0.81408 0.71749 0.66406 0.87227 0.88574 0.92210 0.10244 0.16966 0.24000 1.17423 0.81415 0.72076 0.62912 0.85903 0.90577 0.92249 0.08364 0.18010 0.27916 1.17427 0.81402 0.71855 0.56262 0.86506 0.87213 0.90355 -0.01413 0.03594 0.15766 1.17423 0.81411 0.72029 0.64526 0.87646 0.89687 0.91015 0.08256 0.17861 0.22354 1.17427 0.81409 0.72175 0.62719 0.88513 0.86788 0.92281 0.15484 0.11012 0.27833 1.17423 0.81411 0.72008 0.64010 0.87821 0.89091 0.91456 0.09456 0.15694 0.20628 1.17419 0.81422 0.71936 0.73918 0.92875 0.92607 0.87406 0.30662 0.26176 0.16253 1.17436 0.81402 0.74267 0.66041 0.69006 0.96056 0.95989 0.05155 0.16412 0.20840 1.17418 0.81419 0.71917 0.73701 0.93312 0.93047 0.87089 0.24958 0.25139 0.15291 1.17417 0.81410 0.72492 0.65092 0.89235 0.89087 0.93640 0.11492 0.17801 0.25301 1.17420 0.81421 0.72671 0.70785 0.92968 0.93409 0.87050 0.25403 0.25275 0.15480 1.17453 0.81396 0.80149 0.22666 0.88515 0.85168 0.74080 0.03040 0.14836 0.15036 0.52235 0.23711 0.52511 0.22086 0.51975 0.28224 0.52097 0.25854 0.51852 0.25097 0.52287 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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 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 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 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 1.13236 0.85938 0.94619 0.92212 1.17976 1.22600 1.02861 0.42906 0.46950 0.24919 1.13241 0.85928 0.95387 0.87672 1.01633 1.14110 1.25639 0.21583 0.30307 0.45782 1.13254 0.85913 0.97804 0.85604 1.05297 1.30663 1.01364 0.20927 0.44560 0.36682 1.17433 0.81390 0.71553 0.63061 0.86847 0.85410 0.89470 0.05133 0.03208 0.14887 1.17438 0.81385 0.71770 0.53869 0.85655 0.86640 0.84481 -0.11463 -0.04031 -0.09802 1.17431 0.81392 0.71791 0.59894 0.86624 0.85601 0.89794 0.01540 0.03255 0.14011 1.17436 0.81395 0.71497 0.63905 0.84707 0.86340 0.88989 -0.00953 0.04574 0.12266 1.17436 0.81387 0.71425 0.57651 0.86253 0.85686 0.85449 0.01071 -0.05148 -0.12726 1.17457 0.81378 0.73787 0.54214 0.79395 0.82466 0.85047 0.00064 0.03406 0.02274 1.17428 0.81409 0.71806 0.68547 0.85845 0.89592 0.90781 0.11082 0.16936 0.21107 1.17427 0.81410 0.71603 0.67743 0.86731 0.88075 0.91371 0.10636 0.17078 0.22187 1.17428 0.81418 0.71962 0.65165 0.84658 0.89670 0.91622 0.09227 0.17989 0.25380 1.17432 0.81403 0.71813 0.57592 0.85312 0.86570 0.89824 -0.01782 0.02294 0.15078 1.17428 0.81413 0.71912 0.66058 0.86765 0.89043 0.90321 0.08432 0.17665 0.20988 1.17432 0.81413 0.72051 0.64342 0.87728 0.85335 0.91938 0.15401 0.10721 0.25164 1.17427 0.81413 0.71885 0.65516 0.87050 0.88391 0.90862 0.09801 0.15354 0.19835 1.17422 0.81423 0.71799 0.74495 0.92169 0.92002 0.87324 0.30371 0.25629 0.15979 1.17445 0.81400 0.74343 0.67753 0.67059 0.95195 0.95233 0.05733 0.16215 0.20832 1.17420 0.81421 0.71773 0.74794 0.92833 0.92504 0.86639 0.24627 0.24794 0.15231 1.17423 0.81413 0.72302 0.67259 0.88579 0.87653 0.93160 0.11823 0.17481 0.23871 1.17422 0.81422 0.72622 0.71048 0.92518 0.92928 0.86529 0.24967 0.24702 0.14997 1.17465 0.81395 0.80244 0.26561 0.86850 0.83666 0.72198 0.02303 0.14494 0.16271 0.51686 0.26500 0.51850 0.23990 0.51354 0.30012 0.51603 0.26717 0.51355 0.26146 0.51727 0.26311 0.51718 0.26914 0.51693 0.26051 0.51578 0.26375 0.51578 0.26415 0.51632 0.26125 0.51341 0.28475 0.51400 0.27116 0.51512 0.25968 0.51366 0.28264 0.51417 0.28378 0.50972 0.25166 0.51441 0.24706 0.51333 0.26119 0.51626 0.24702 0.51480 0.26595 0.51193 0.26254 0.51151 0.24901 0.51298 0.26317 0.50652 0.24030 0.50783 0.23834 0.51093 0.24715 0.50956 0.25409 0.51216 0.27755 0.49115 0.17902 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 O O O 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 -0.442174 -0.212830 -0.220684 -0.183921 0.440583 -0.113329 -0.101550 0.315159 0.205122 -0.545339 -0.542600 -0.545182 -0.055359 -0.500249 -0.515236 -0.475354 -0.886137 -0.412074 -0.820359 -0.609628 -0.791563 0.185519 0.218140 0.241604 0.186336 0.216797 0.224990 0.219628 0.213677 0.222557 0.220467 0.220073 0.222428 0.201844 0.214842 0.225197 0.203703 0.202052 0.238614 0.238529 0.225474 0.236726 0.219247 0.225534 0.239477 0.223850 0.253174 0.253830 0.241918 0.236344 0.210297 0.329834 0.00000 1.84247019e+00 -1.16818635e+00 4.02794100e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6831 -2.9692 1.0238 5.6388 -191.6971 -135.1373 -128.5289 3.4276 1.0642 1.1446 -39.9093 16.6505 23.2589 3.4276 1.0642 1.1446 228.3777 0.3900 -6.9796 -16.8835 -98.1374 44.2757 -1.3496 1.8280 -2.3428 -0.4305 -11051.0632 -1506.4820 -769.8693 64.0494 29.6879 9.3726 11.5457 53.8097 2.2810 -1755.8827 -1413.7204 -371.1449 46.3858 11.2153 7.2367 0 -966.4229354 3.359E-9 6.08E-5 -29.671613,12.3792237,17.2923893,2.5483009,0.7912148,0.850989 C01 [X(C19H30O3)] 1.8424702 -1.1681864 0.4027941 @ -0.000016112 0.000139957 -0.000149998 0.000046253 -0.000105325 -0.000105466 -0.000299963 -0.000004854 0.000023633 -0.000021875 0.000013072 0.000078353 -0.000181944 0.000042527 -0.000027863 -0.000021156 0.000010635 -0.000063438 -0.000005005 -0.000012044 0.000023034 0.000046729 -0.000039931 0.000052347 0.000109624 -0.000043082 0.000110468 0.000005528 0.000050316 0.000001574 -0.000010560 0.000041227 -0.000013256 0.000062914 -0.000011332 -0.000032841 0.000003743 -0.000028800 0.000025184 0.000017230 -0.000020618 0.000038227 -0.000072705 -0.000191178 -0.000023506 -0.000008458 -0.000012744 -0.000012405 0.000050964 -0.000025732 0.000022989 -0.000152397 0.000127703 0.000028863 -0.000021602 -0.000007410 0.000018897 0.000033751 -0.000157829 -0.000050967 0.000070806 0.000111582 -0.000090602 0.000301627 0.000141777 0.000010570 0.000006772 0.000038882 -0.000042068 0.000019512 0.000005457 0.000071045 -0.000007506 -0.000038398 -0.000052446 -0.000014142 -0.000016361 -0.000024675 0.000003353 0.000015679 0.000005982 -0.000016350 -0.000021714 0.000017086 -0.000021276 0.000009239 0.000001152 0.000017835 0.000001759 0.000001707 -0.000005622 0.000026252 0.000041337 0.000025091 0.000021945 -0.000044363 0.000032249 -0.000011897 0.000005637 0.000004468 0.000009569 -0.000037966 0.000023486 0.000049355 0.000043522 0.000026435 0.000047909 -0.000016963 -0.000002748 -0.000026644 0.000000945 0.000005954 0.000020186 0.000033931 0.000009365 0.000033341 -0.000013944 -0.000023600 0.000002678 0.000004378 0.000016008 -0.000006360 -0.000009946 -0.000027697 -0.000016363 0.000021288 0.000030448 -0.000044795 -0.000042368 0.000017098 0.000016585 -0.000016542 -0.000008531 -0.000006839 -0.000003817 0.000028863 -0.000032561 0.000001696 -0.000004433 -0.000024927 0.000033759 -0.000021086 -0.000004142 0.000010308 -0.000029704 0.000006664 0.000008383 0.000000548 -0.000019116 0.000012690 -0.000029447 -0.000011529 -0.000011382 0.000007266 -0.000041773 0.000137839 276.20149999999984 AuxInfo=1/0/N:19,17,21,16,14,11,12,10,15,20,18,13,6,7,4,22,8,5,9,3,1,2/CRV:16.3,20.1/rA:52OOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5;s5;s7s10;s4;s8;s6;s9s12;s13s14;s5;s2s8;s8;s13;s9;s2s3s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000005878 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:19,17,21,16,14,11,12,10,15,20,18,13,6,7,4,22,8,5,9,3,1,2/CRV:16.3,20.1/rA:52OOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5;s5;s7s10;s4;s8;s6;s9s12;s13s14;s5;s2s8;s8;s13;s9;s2s3s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25931.inp" -scrdir="/scratch/" chk=000005878-Freq.chk nprocshared=8 mem=21GB #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 000005878 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 16 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000300 0.000062 0.018438 0.002594 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.725334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2015.5155653839 280 648 280 84 84 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 52 52 52 1.00e+00 60 F C19H30O3 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 0 276.20149999999984 AuxInfo=1/0/N:19,17,21,16,14,11,12,10,15,20,18,13,6,7,4,22,8,5,9,3,1,2/CRV:16.3,20.1/rA:52OOO1CCCCCCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5;s5;s7s10;s4;s8;s6;s9s12;s13s14;s5;s2s8;s8;s13;s9;s2s3s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7362975 0.1447962 0.1337667 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= 18528 NPrTT= 92358 LenC2= 16583 LenP2D= 52899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.88D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 269 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -965.889108060729 -966.070827463605 -0.181719402876 -966.198611355032 -0.127783891427 -964.872979809505 1.325631545526 -966.291965859980 -1.418986050475 -966.412701318682 -0.120735458702 -966.420936081919 -0.008234763236 -966.422652982048 -0.001716900129 -966.422815427795 -0.000162445747 -966.422821928786 -0.000006500991 -966.422922914102 -0.000100985315 -966.422923810312 -0.000000896210 -966.422923322177 0.000000488134 -966.422924358217 -0.000001036040 -966.422924401452 -0.000000043235 -966.422924402319 -0.000000000867 -966.422924402554 -0.000000000235 -966.422924402604 -0.000000000050 -966.422924403 18 9.614512424257e+02 -6.280594388232e+03 2.337204656020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189596. IVT= 258246 IEndB= 258246 NGot= 2818572288 MDV= 2044476573 LenX= 2044476573 LenY= 2044397732 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= 39340 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 2818571484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946400. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 2.27D+02 5.22D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 8.31D+01 2.96D+00. 156 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 2.83D-01 6.59D-02. 156 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.08D-04 8.01D-04. 71 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 5.09D-09 4.88D-06. 3 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 2.70D-13 5.64D-08. 1 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 4.75D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 699 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.115 4.054 186.974 0.513 0.129 164.188 366.287 14.277 320.281 -2.201 1.085 305.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5482.900S 2017-04-14T15:24:21.000+02:00 -18.79620 -18.75356 -18.74792 -10.02342 -9.95802 -9.95704 -9.92985 -9.91920 -9.91697 -9.91455 -9.91165 -9.90739 -9.90406 -9.90253 -9.90066 -9.90027 -9.89802 -9.89755 -9.89478 -9.89454 -9.89166 -9.88223 -0.99361 -0.92412 -0.92321 -0.79666 -0.77381 -0.72863 -0.71887 -0.70380 -0.67344 -0.66788 -0.64688 -0.63986 -0.62386 -0.60506 -0.57940 -0.56445 -0.55176 -0.52564 -0.51215 -0.50181 -0.48197 -0.47288 -0.45271 -0.45049 -0.43784 -0.42988 -0.42672 -0.42066 -0.40808 -0.40140 -0.39282 -0.38758 -0.38244 -0.37635 -0.37136 -0.36549 -0.36191 -0.35548 -0.35156 -0.34564 -0.34251 -0.33674 -0.33267 -0.32990 -0.32306 -0.31736 -0.31578 -0.30928 -0.30342 -0.30023 -0.29774 -0.28875 -0.28646 -0.28213 -0.27596 -0.27301 -0.26907 -0.25557 -0.24717 -0.24280 -0.21372 -0.21063 -0.04153 0.03502 0.03958 0.05836 0.06460 0.06687 0.07061 0.07885 0.08245 0.08993 0.09659 0.10096 0.10362 0.10572 0.10723 0.11540 0.11834 0.12187 0.12395 0.12876 0.13375 0.13870 0.13941 0.14218 0.14634 0.14832 0.15084 0.15738 0.15996 0.16536 0.16719 0.17703 0.17827 0.18424 0.19030 0.19253 0.19373 0.19917 0.20065 0.20294 0.20644 0.21196 0.21521 0.22226 0.22772 0.23104 0.23769 0.23951 0.24634 0.25042 0.25408 0.25821 0.27365 0.28646 0.28809 0.28978 0.29268 0.29483 0.30844 0.30959 0.31227 0.32255 0.32498 0.33707 0.34452 0.34878 0.34993 0.35538 0.36557 0.36914 0.37558 0.38220 0.38669 0.39930 0.40302 0.40619 0.41346 0.41660 0.42474 0.43526 0.43819 0.44605 0.44805 0.45607 0.46868 0.47139 0.47991 0.48207 0.49723 0.50082 0.50538 0.51345 0.52078 0.52523 0.53787 0.54168 0.55897 0.56975 0.58501 0.59178 0.59711 0.60945 0.61731 0.62943 0.64525 0.65110 0.68229 0.69808 0.73069 0.75741 0.77513 0.79568 0.80623 0.80781 0.82421 0.82657 0.84932 0.86519 0.87362 0.88063 0.88443 0.91341 0.91505 0.92455 0.92957 0.93856 0.95766 0.96365 0.97381 0.98215 0.98879 0.99798 1.01626 1.03163 1.03771 1.05503 1.06536 1.07693 1.08000 1.08887 1.09694 1.10449 1.11500 1.12732 1.13809 1.14348 1.14988 1.15644 1.16798 1.17492 1.18642 1.19784 1.20616 1.21933 1.23001 1.23798 1.24992 1.27503 1.27813 1.31595 1.32408 1.32660 1.36079 1.39172 1.40533 1.44697 1.47652 1.51118 1.55191 1.61431 1.66816 1.68576 1.77247 1.80233 22.39291 22.45518 22.51340 22.57282 22.58652 22.60324 22.60784 22.62377 22.64374 22.65295 22.66981 22.67966 22.68217 22.69355 22.70383 22.72552 22.75053 22.76291 22.76753 41.50695 41.57149 41.57914 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 O O O 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 -0.442167 -0.212826 -0.220683 -0.183991 0.440669 -0.113239 -0.101560 0.315172 0.205084 -0.545353 -0.542587 -0.545178 -0.055324 -0.500240 -0.515252 -0.475373 -0.886141 -0.412091 -0.820390 -0.609627 -0.791563 0.185515 0.218156 0.241564 0.186322 0.216797 0.224990 0.219619 0.213676 0.222556 0.220465 0.220059 0.222428 0.201837 0.214848 0.225204 0.203706 0.202056 0.238617 0.238518 0.225472 0.236724 0.219247 0.225541 0.239484 0.223855 0.253176 0.253827 0.241920 0.236345 0.210301 0.329835 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 O C C C C C C C C C C C C C C C C C C C -0.112332 -0.212826 -0.220683 0.034164 0.440669 0.128325 0.084763 0.315172 0.205084 -0.103565 -0.109292 -0.102157 0.164735 -0.075975 -0.075201 -0.069611 -0.183535 0.043880 -0.131510 -0.102623 -0.102998 0.185515 0.00000 -1.83778179e+00 1.17670248e+00 3.99513969e-01 2.53114935e+02 4.05363946e+00 1.86974485e+02 5.13250282e-01 1.29058322e-01 1.64188115e+02 -15.3969 -5.4884 0.0002 0.0006 0.0007 13.3612 37.7029 57.5388 76.0189 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.2621 57.5110 75.8242 98.9195 113.9419 128.1094 157.3221 183.1668 194.3992 207.6048 218.4895 235.9600 243.2032 250.1934 263.6646 288.6164 300.2061 310.1284 312.2267 329.6126 353.4530 368.3823 373.4448 382.6442 392.4387 403.3850 424.4965 431.1610 463.0490 476.9774 498.6521 515.8550 530.7309 541.6318 559.4987 568.5132 582.0979 624.1232 689.1805 695.6395 728.2704 754.4945 788.8425 805.6810 825.6834 842.6572 856.2707 869.4944 901.2003 903.9544 913.9492 924.8740 941.6094 953.8552 961.7976 965.5963 973.9118 986.2432 996.5093 1007.7914 1021.7898 1039.5566 1046.6277 1065.8299 1073.5315 1078.3608 1095.2263 1097.8891 1113.3867 1125.4274 1135.0511 1144.4218 1149.5792 1150.0219 1158.8226 1167.0019 1190.0620 1190.6332 1199.4100 1216.4416 1221.1228 1222.7323 1240.1012 1246.8910 1252.0547 1272.0154 1276.5240 1285.7344 1293.7632 1299.2859 1311.1930 1321.0000 1329.8938 1332.7610 1333.6321 1335.9465 1340.8887 1345.1108 1353.4173 1361.4252 1364.6809 1366.5963 1387.5891 1391.9121 1399.5901 1441.1187 1458.2963 1463.5731 1465.3077 1466.4033 1469.0945 1472.1823 1473.8640 1480.2401 1486.1415 1486.4737 1493.2759 1498.5668 1501.9246 1656.9307 2898.6856 2926.4774 2934.3782 2951.9799 2968.3708 2970.2295 2975.2852 2978.1244 2986.1022 2986.3255 2989.3922 2989.9592 2993.4712 2995.0778 3002.1101 3020.5254 3029.2196 3031.8542 3043.9026 3046.0618 3054.9339 3061.3735 3068.8031 3079.9812 3081.0990 3085.3039 3089.4702 3089.9127 3098.0626 3563.7347 4.7001 4.0730 4.2420 2.4361 5.3936 2.7469 2.5423 1.8064 1.9382 2.3590 3.4153 1.9661 1.4484 1.3203 1.9241 1.9346 2.8507 2.6916 2.7094 2.2698 2.3567 1.9589 3.1183 2.1320 2.9406 1.9659 3.3378 3.5298 3.0239 2.5572 3.0003 2.7314 3.1094 2.3356 3.1412 3.9926 3.7729 3.8870 3.1244 3.0384 3.5137 3.6610 1.5678 2.2039 1.9504 2.0190 2.3613 2.0529 2.3063 1.6027 1.7715 1.8638 1.7005 2.3655 2.2759 1.9428 2.8668 2.4586 2.3011 1.8710 2.1199 1.8610 2.0530 2.0371 1.8866 2.3094 1.6672 2.2918 2.4628 2.3605 2.0882 2.0072 1.8402 1.7214 2.4019 2.1292 1.6567 1.7016 2.0167 1.4271 1.6565 1.8517 1.4787 1.4022 1.4273 1.4790 1.4287 1.4599 1.4471 1.3271 1.3968 1.3885 1.4397 1.4189 1.6518 1.4051 1.4508 1.4047 1.5304 1.4415 1.4557 1.3787 1.2068 1.2706 1.2148 1.0750 1.0628 1.0612 1.0850 1.0803 1.0810 1.0822 1.0776 1.0701 1.0675 1.0611 1.0666 1.0539 1.0603 12.1134 1.0810 1.0795 1.0823 1.0665 1.0620 1.0781 1.0592 1.0401 1.0618 1.0639 1.0621 1.0591 1.0369 1.0398 1.0638 1.0977 1.1004 1.1001 1.1005 1.1009 1.0960 1.0984 1.1017 1.0977 1.0962 1.0994 1.0987 1.0993 1.0997 1.0653 0.0038 0.0079 0.0144 0.0140 0.0413 0.0266 0.0371 0.0357 0.0432 0.0599 0.0961 0.0645 0.0505 0.0487 0.0788 0.0949 0.1514 0.1525 0.1556 0.1453 0.1735 0.1566 0.2562 0.1839 0.2668 0.1885 0.3544 0.3866 0.3820 0.3428 0.4395 0.4282 0.5160 0.4037 0.5794 0.7603 0.7532 0.8921 0.8744 0.8663 1.0980 1.2279 0.5748 0.8429 0.7834 0.8447 1.0200 0.9144 1.1036 0.7716 0.8718 0.9393 0.8883 1.2681 1.2404 1.0673 1.6021 1.4090 1.3463 1.1196 1.3040 1.1849 1.3251 1.3635 1.2811 1.5823 1.1782 1.6276 1.7988 1.7616 1.5851 1.5489 1.4329 1.3413 1.9004 1.7085 1.3824 1.4212 1.7094 1.2442 1.4553 1.6311 1.3398 1.2844 1.3183 1.4100 1.3716 1.4219 1.4271 1.3200 1.4149 1.4276 1.5002 1.4849 1.7309 1.4775 1.5369 1.4974 1.6517 1.5741 1.5973 1.5170 1.3690 1.4504 1.4020 1.3154 1.3316 1.3393 1.3726 1.3686 1.3746 1.3819 1.3792 1.3814 1.3891 1.3815 1.4013 1.3944 1.4092 19.5940 5.3516 5.4472 5.4906 5.4756 5.5135 5.6038 5.5242 5.4352 5.5784 5.5903 5.5922 5.5786 5.4743 5.4957 5.6490 5.9007 5.9493 5.9580 6.0074 6.0186 6.0266 6.0653 6.1127 6.1355 6.1313 6.1660 6.1788 6.1839 6.2186 7.9716 2.4699 1.6248 1.0969 1.8171 1.8746 3.6829 0.7094 0.4068 0.6642 1.5318 3.0113 2.6648 0.1565 0.5638 4.6378 8.1613 6.1612 2.9078 0.1675 4.4311 26.1089 16.7348 2.4387 24.0602 7.5871 54.7143 0.5479 0.4415 1.3699 1.5279 2.1141 3.2519 3.4089 1.8244 4.8884 1.1543 8.6127 1.5368 0.8406 0.0135 7.7518 17.0064 4.1501 0.5555 0.5259 4.2035 5.0296 1.2055 42.0775 5.9618 7.1815 4.1059 6.6927 7.9963 24.7365 24.9931 52.3645 1.3559 2.4909 23.5152 4.3807 16.9705 26.7266 15.0071 6.4790 14.0464 2.1709 71.4849 0.5485 22.1948 56.7906 36.6841 28.1649 0.5509 24.2024 36.2262 29.5557 9.9888 23.1983 0.9269 1.8062 2.4323 4.9483 0.5676 2.1409 4.2398 4.4005 1.3635 0.1470 6.6804 0.5454 8.7222 9.2178 2.5419 11.0789 6.3625 12.7379 3.6822 0.8637 0.8913 1.5229 5.9497 45.5385 11.9986 20.9915 12.0205 4.6393 4.9518 11.3121 9.1686 14.4967 13.2116 1.3301 4.9680 4.0295 6.2523 5.3884 10.8794 5.1312 374.0799 11.5134 12.0591 18.4707 17.2566 34.7966 20.4015 36.5239 22.4267 12.7603 54.5798 20.0350 36.3895 29.9463 20.4633 38.6048 43.4024 15.9691 53.1009 6.0489 59.3122 20.4987 48.5249 39.6323 42.0720 12.6681 15.6522 34.8331 38.5736 26.2379 6.1243 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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