Gaussian 09 GINC-KIMIK2063 CBGUSER 000066464 EM64L-G09RevD.01 30-May-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 268.22409999999985 0 1 AuxInfo=1/0/N:22,17,15,20,21,18,19,14,11,8,10,16,7,12,13,4,5,2,6,3,9,1/CRV:1.2,4.2,7.3,15.3/rA:52OCCCCCCCCCCCC3CCCCCC3C2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s5s7;s1s3;s2;s4;s9s10;s6;s11s13;s3;s6;s6;s16;s13;s9;s18s19;s20;s2;s4;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s21;s21;s1;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13400.inp" -scrdir="/scratch/" chk=000066464.chk nprocshared=4 mem=3GB #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 000066464 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 12 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 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 21 22 9 51 3 4 10 23 7 9 15 5 11 24 6 8 25 13 16 17 8 26 27 28 29 12 20 12 30 31 14 32 33 34 35 14 19 36 37 38 39 40 18 41 42 43 44 45 21 46 47 21 48 22 49 50 52 1.4215 0.9728 1.5446 1.5338 1.5269 1.1019 1.5397 1.5588 1.5575 1.562 1.5356 1.0952 1.5757 1.5527 1.1025 1.5345 1.561 1.5472 1.54 1.0962 1.0966 1.0942 1.0959 1.5514 1.4762 1.5426 1.095 1.0958 1.5243 1.0962 1.0979 1.0968 1.0968 1.5087 1.3456 1.0968 1.0968 1.0964 1.0927 1.0945 1.5258 1.0986 1.0968 1.0951 1.0962 1.0942 1.5239 1.0962 1.0964 1.4966 1.0873 1.2005 1.0966 1.0959 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 4 4 10 2 2 2 7 7 9 2 2 2 5 5 11 4 4 4 6 6 8 5 5 5 13 13 16 3 3 3 8 8 26 5 5 5 7 7 28 1 1 1 3 3 12 2 2 2 12 12 30 4 4 4 14 14 32 9 9 9 10 10 34 6 6 14 11 11 11 13 13 36 3 3 3 38 38 39 6 6 6 18 18 41 6 6 6 43 43 44 16 16 16 21 21 46 13 13 21 18 18 18 19 19 49 1 2 2 2 2 2 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 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 21 21 21 21 21 21 51 4 10 23 10 23 23 7 9 15 9 15 15 5 11 24 11 24 24 6 8 25 8 25 25 13 16 17 16 17 17 8 26 27 26 27 27 7 28 29 28 29 29 3 12 20 12 20 20 12 30 31 30 31 31 14 32 33 32 33 33 10 34 35 34 35 35 14 19 19 13 36 37 36 37 37 38 39 40 39 40 40 18 41 42 41 42 42 43 44 45 44 45 45 21 46 47 46 47 47 21 48 48 19 49 50 49 50 50 107.9798 113.0417 103.5303 108.787 118.5749 106.2586 106.2126 108.028 100.505 113.5349 117.0388 108.3929 109.3404 108.9234 111.3631 109.1355 110.2767 109.7436 107.3733 112.7656 111.9087 105.7909 113.8293 106.302 105.4545 109.0949 108.6947 111.9074 110.5698 108.1174 108.4612 111.8558 110.9978 110.5607 107.2306 109.6041 106.3922 113.3766 110.4458 109.8786 109.1746 107.5475 106.1242 111.5022 110.4341 108.2554 102.9746 113.5092 110.1015 104.7415 111.7514 111.5071 111.1236 110.2334 107.524 111.4155 110.1543 110.0533 108.6768 109.6161 106.8055 106.7987 111.377 112.2231 109.6937 110.3456 106.4284 116.7515 122.968 120.2805 111.5782 109.7054 108.69 109.1659 111.3257 106.228 110.6046 113.0311 112.5251 106.6186 107.0934 106.5914 113.1111 109.9357 110.5348 108.0449 108.6213 106.3358 111.6374 111.5058 112.4192 106.897 107.3157 106.7435 110.794 109.9012 110.1257 109.4957 109.9452 106.484 124.4451 119.6507 115.8994 112.9484 109.9067 108.9898 108.4055 109.4445 106.9702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A110 A111 A112 A113 9 20 9 20 20 22 20 22 22 52 22 52 13 16 13 16 -1 -1 -2 -2 179.9824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9499 180.0101 180.0111 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 51 51 51 4 4 4 10 10 10 23 23 23 3 3 3 10 10 10 23 23 23 3 3 3 4 4 4 23 23 23 2 2 2 9 9 9 15 15 15 2 2 2 7 7 7 15 15 15 2 2 2 7 7 7 9 9 9 2 2 2 11 11 11 24 24 24 2 2 2 5 5 5 24 24 24 4 4 4 8 8 8 25 25 25 4 4 4 6 6 6 25 25 25 5 5 16 16 17 17 5 5 5 13 13 13 17 17 17 5 5 5 13 13 13 16 16 16 3 3 3 26 26 26 27 27 27 1 1 1 3 3 3 20 20 20 2 2 2 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 6 6 6 19 19 19 6 6 14 14 6 6 6 41 41 41 42 42 42 16 16 16 46 46 46 47 47 47 13 13 13 48 48 48 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 12 20 7 9 15 7 9 15 7 9 15 5 11 24 5 11 24 5 11 24 12 30 31 12 30 31 12 30 31 8 26 27 8 26 27 8 26 27 1 12 20 1 12 20 1 12 20 38 39 40 38 39 40 38 39 40 6 8 25 6 8 25 6 8 25 14 32 33 14 32 33 14 32 33 13 16 17 13 16 17 13 16 17 7 28 29 7 28 29 7 28 29 14 19 14 19 14 19 18 41 42 18 41 42 18 41 42 43 44 45 43 44 45 43 44 45 5 28 29 5 28 29 5 28 29 10 34 35 10 34 35 10 34 35 9 34 35 9 34 35 9 34 35 13 36 37 13 36 37 13 36 37 11 36 37 11 36 37 21 48 21 48 21 46 47 21 46 47 21 46 47 19 49 50 19 49 50 19 49 50 18 49 50 18 49 50 -59.4769 -173.3239 66.0725 -61.3127 175.5557 58.9309 169.1214 45.9899 -70.6349 56.4658 -66.6657 176.7094 59.3185 -178.8458 -60.4801 -179.271 -57.4353 60.9304 -59.9296 61.906 -179.7282 -32.9488 -153.3595 86.2646 -159.0686 80.5207 -39.8553 81.5662 -38.8445 -159.2205 56.1232 -63.6001 178.572 168.5418 48.8186 -69.0094 -67.2954 172.9813 55.1534 -159.2739 -40.8596 78.1423 84.1093 -157.4764 -38.4745 -39.572 78.8423 -162.1558 -177.6994 -58.2379 62.5731 -57.6625 61.799 -177.39 70.9776 -169.5609 -48.7499 178.0664 -52.0651 62.2789 55.5738 -174.5577 -60.2136 -62.5127 67.3558 -178.3001 -178.2521 61.0598 -56.4456 -57.2047 -177.8928 64.6019 62.3288 -58.3592 -175.8646 -49.8155 -170.4564 69.7817 -178.6968 60.6623 -59.0996 65.6656 -54.9753 -174.7372 50.2793 -72.6105 170.6479 179.5939 56.7041 -60.0375 -64.2717 172.8385 56.0968 48.9157 -130.9936 168.4009 -11.5083 -73.0016 107.0892 161.5539 40.6869 -76.401 41.8275 -79.0395 163.8727 -76.5606 162.5724 45.4846 68.3674 -172.135 -52.2988 -171.4627 -51.9651 67.8711 -51.5314 67.9662 -172.1976 -52.7292 70.8593 -174.4108 69.1831 -167.2284 -52.4985 -175.7223 -52.1338 62.5961 140.5609 20.8126 -98.3971 21.4016 -98.3467 142.4436 -99.9456 140.3061 21.0964 6.8663 127.6943 -115.3629 127.6935 -111.4786 5.4642 -113.2005 7.6274 124.5702 54.9248 -66.1834 178.0613 176.4755 55.3673 -60.388 -67.1348 171.757 56.0017 -52.3306 69.0911 -173.9535 127.5812 -110.9971 5.9583 -2.2586 178.5726 177.8352 -1.3335 -59.0887 179.771 62.7667 62.8444 -58.2959 -175.3001 177.801 56.6607 -60.3436 43.5563 -77.6416 165.428 164.9358 43.7379 -73.1925 -78.4048 160.3973 43.4669 -14.1178 107.9271 -135.7334 165.0791 -72.876 43.4636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16794 LenP2D= 53694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.12D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00195 0.00283 0.00378 0.00455 0.00468 0.00520 0.00632 0.00661 0.00815 0.01099 0.01252 0.01410 0.01579 0.01684 0.02161 0.02381 0.02750 0.02952 0.02958 0.03248 0.03341 0.03348 0.03549 0.03586 0.03886 0.04051 0.04204 0.04283 0.04381 0.04620 0.04714 0.04748 0.04816 0.04856 0.04890 0.05036 0.05134 0.05174 0.05256 0.05271 0.05361 0.05409 0.05432 0.05467 0.05512 0.05547 0.05892 0.05967 0.06022 0.06158 0.06530 0.06978 0.07011 0.07117 0.07297 0.07321 0.07611 0.07804 0.07889 0.07989 0.08012 0.08149 0.08206 0.08426 0.08558 0.08580 0.09210 0.09264 0.09283 0.09919 0.10038 0.11047 0.11408 0.11774 0.11872 0.12404 0.13577 0.14101 0.14528 0.15697 0.15847 0.15910 0.15956 0.16001 0.16015 0.16038 0.16124 0.16453 0.17181 0.18440 0.18731 0.19029 0.19623 0.21405 0.21989 0.22292 0.25308 0.25736 0.25916 0.26517 0.26729 0.26985 0.27085 0.27691 0.28105 0.28304 0.28613 0.28761 0.28808 0.28985 0.29037 0.29310 0.29676 0.30527 0.31845 0.33364 0.33459 0.33767 0.33849 0.33882 0.33987 0.34039 0.34046 0.34048 0.34055 0.34064 0.34068 0.34073 0.34087 0.34107 0.34111 0.34129 0.34133 0.34151 0.34173 0.34204 0.34241 0.34298 0.34338 0.34341 0.34520 0.34711 0.34797 0.35108 0.37888 0.39861 0.52463 0.54144 1.04565 RFO step: Lambda=-2.01072274D-07. 1 2 3 0.00126120 0.00000126 0.00000000 0.00000108 0.00000017 0.00000017 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 2.80415 1.87464 2.94647 2.91494 2.93412 2.10530 2.92124 2.99850 2.93140 2.95622 2.92187 2.09998 2.99604 2.94161 2.10817 2.91570 2.95290 2.94990 2.93589 2.09405 2.09706 2.09090 2.09012 2.96610 2.79710 2.95512 2.08561 2.09152 2.92470 2.09300 2.09818 2.08573 2.08274 2.87533 2.57547 2.09936 2.09110 2.08577 2.08449 2.08466 2.91684 2.09836 2.09116 2.08879 2.08780 2.08683 2.91694 2.09214 2.09291 2.86654 2.08044 2.33117 2.10108 2.09480 2.03036 1.89351 1.98058 1.81655 1.85247 2.07631 1.85666 1.86768 1.89217 1.74134 1.97521 2.03997 1.92619 1.88450 1.90109 1.94300 1.90081 1.92585 1.90871 1.88398 1.97695 1.95461 1.84264 1.97304 1.83942 1.86441 1.88784 1.90034 1.94662 1.92064 1.90129 1.90707 1.93776 1.90722 1.93767 1.90429 1.90632 1.86905 1.97688 1.91878 1.91009 1.90776 1.89096 1.85523 1.99069 1.86289 1.89722 1.79968 1.96210 1.94782 1.82297 1.95317 1.92844 1.95220 1.93814 1.87022 1.94595 1.92179 1.90197 1.91563 1.90774 1.86904 1.86183 1.87088 1.93486 1.95919 1.96098 1.87479 2.02704 2.14899 2.10716 1.95220 1.88901 1.92568 1.91753 1.91776 1.85914 1.92100 1.94474 1.96153 1.88800 1.86469 1.88057 1.97762 1.89917 1.91048 1.89208 1.91512 1.86593 1.94190 1.92611 1.95897 1.87938 1.88126 1.87293 1.92356 1.92156 1.91784 1.92784 1.90819 1.86394 2.18034 2.06544 2.03730 1.93753 1.91799 1.92866 1.91732 1.91453 1.84569 3.18537 3.14208 3.12977 3.15290 -1.40698 2.90075 0.79748 -1.05281 3.08808 1.09009 2.94769 0.80539 -1.19259 0.98000 -1.16230 3.12290 1.01114 3.13861 -1.06933 -3.12656 -0.99909 1.07615 -1.01921 1.10827 -3.09968 -0.56790 -2.68312 1.51752 -2.79260 1.37537 -0.70718 1.38882 -0.72640 -2.80894 0.97953 -1.12174 3.10375 2.92859 0.82732 -1.23037 -1.19281 2.98910 0.93141 -2.74210 -0.72925 1.37098 1.50727 -2.76306 -0.66283 -0.67563 1.33723 -2.84573 3.08659 -1.10215 1.01059 -1.07268 1.02176 3.13450 1.17638 -3.01237 -0.89962 3.11626 -0.91037 1.11224 0.97842 -3.04821 -1.02560 -1.09139 1.16517 -3.09541 -3.07830 1.07419 -0.97099 -0.96525 -3.09594 1.14206 1.11960 -1.01108 -3.05627 -0.90999 -2.99685 1.18052 3.12606 1.03920 -1.06661 1.09595 -0.99091 -3.09672 0.90647 -1.23335 3.01833 -3.11812 1.02525 -1.00625 -1.10288 3.04049 1.00899 0.89159 -2.25164 2.96562 -0.17761 -1.22718 1.91277 2.79806 0.69203 -1.34141 0.73171 -1.37433 2.87542 -1.35516 2.82199 0.78856 1.10688 -3.09112 -1.00292 -3.09376 -1.00858 1.07962 -0.99499 1.09019 -3.10480 -0.94425 1.20167 -3.06688 1.15876 -2.97851 -0.96387 -3.08669 -0.94077 1.07387 2.50028 0.39836 -1.64281 0.39762 -1.70430 2.53772 -1.71237 2.46890 0.42773 0.09666 2.14091 -2.02698 2.21252 -2.02641 0.08889 -1.98221 0.06204 2.17734 0.93444 -1.18040 3.07488 3.06868 0.95384 -1.07406 -1.16949 2.99886 0.97095 -0.92732 1.17092 -3.07227 2.21586 -1.96908 0.07092 -0.04499 3.11283 3.09489 -0.03047 -1.07902 3.07324 1.02496 1.03103 -1.09990 3.13501 3.06302 0.93209 -1.11619 0.80572 -1.31885 2.93402 2.93293 0.80836 -1.22195 -1.30405 2.85457 0.82425 -0.27842 1.84654 -2.41494 2.84718 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0.00047 0.00072 0.00063 0.00073 0.00097 0.00089 -0.00047 0.00004 -0.00001 0.00005 -0.00009 0.00000 -0.00006 0.00044 0.00000 0.00008 0.00000 0.00004 -0.00016 -0.00009 -0.00001 0.00011 -0.00019 0.00028 -0.00005 -0.00007 -0.00005 -0.00001 -0.00006 0.00009 0.00021 0.00002 -0.00007 -0.00002 -0.00002 -0.00007 -0.00002 -0.00002 -0.00012 0.00001 0.00004 0.00003 -0.00006 -0.00001 0.00001 -0.00003 0.00005 -0.00001 -0.00002 -0.00003 -0.00016 -0.00006 0.00000 -0.00004 -0.00006 -0.00015 0.00001 -0.00002 -0.00004 0.00006 -0.00004 0.00057 0.00006 0.00001 0.00004 0.00004 0.00003 -0.00019 0.00004 0.00014 -0.00011 0.00004 -0.00003 -0.00007 -0.00011 0.00024 -0.00011 -0.00004 0.00018 -0.00015 0.00030 -0.00006 -0.00022 -0.00016 0.00006 0.00006 0.00033 -0.00011 -0.00024 -0.00022 -0.00017 0.00040 -0.00010 -0.00001 0.00001 0.00007 -0.00003 0.00007 0.00004 -0.00022 -0.00001 0.00000 0.00016 0.00003 0.00029 0.00021 0.00015 -0.00039 -0.00011 -0.00018 0.00020 -0.00046 0.00022 0.00006 -0.00004 0.00002 -0.00021 -0.00001 -0.00004 0.00007 0.00020 -0.00001 0.00007 -0.00050 0.00003 -0.00014 0.00032 0.00017 0.00019 -0.00011 -0.00008 0.00009 -0.00011 0.00020 -0.00018 -0.00002 0.00001 -0.00003 -0.00002 -0.00015 0.00000 0.00018 0.00002 0.00015 -0.00033 0.00025 0.00009 -0.00016 -0.00002 -0.00015 0.00012 -0.00054 0.00028 0.00006 0.00027 0.00017 -0.00005 -0.00002 -0.00004 0.00001 -0.00008 0.00026 -0.00008 -0.00017 0.00015 0.00026 -0.00016 0.00003 -0.00017 -0.00012 0.00038 -0.00046 -0.00007 0.00006 0.00023 0.00042 0.00043 0.00002 -0.00011 -0.00006 -0.00007 -0.00020 -0.00016 0.00012 -0.00001 0.00004 -0.00004 -0.00001 -0.00012 0.00006 0.00009 -0.00002 -0.00014 -0.00011 -0.00022 0.00080 0.00085 0.00098 0.00069 0.00074 0.00086 0.00077 0.00082 0.00095 -0.00002 -0.00004 -0.00012 0.00020 0.00018 0.00010 0.00011 0.00009 0.00001 -0.00057 -0.00041 -0.00092 -0.00072 -0.00057 -0.00107 -0.00065 -0.00050 -0.00100 -0.00168 -0.00171 -0.00180 -0.00173 -0.00176 -0.00184 -0.00175 -0.00178 -0.00187 -0.00008 -0.00008 -0.00016 -0.00027 -0.00028 -0.00036 -0.00017 -0.00018 -0.00026 -0.00043 -0.00038 -0.00034 -0.00045 -0.00039 -0.00035 -0.00034 -0.00029 -0.00025 0.00111 0.00124 0.00097 0.00105 0.00119 0.00091 0.00103 0.00116 0.00089 0.00026 0.00040 0.00049 0.00050 0.00064 0.00072 0.00052 0.00066 0.00075 -0.00124 -0.00101 -0.00130 -0.00107 -0.00104 -0.00082 0.00107 0.00109 0.00116 0.00087 0.00088 0.00095 0.00095 0.00097 0.00104 0.00276 0.00310 0.00317 0.00291 0.00325 0.00332 0.00279 0.00313 0.00320 -0.00017 -0.00042 -0.00030 -0.00020 -0.00045 -0.00033 -0.00009 -0.00034 -0.00022 0.00111 0.00150 0.00157 0.00088 0.00127 0.00134 0.00133 0.00172 0.00179 -0.00108 -0.00172 -0.00136 -0.00148 -0.00211 -0.00175 -0.00144 -0.00208 -0.00172 0.00048 0.00071 0.00066 0.00038 0.00061 0.00056 0.00052 0.00076 0.00070 0.00043 0.00023 0.00012 0.00021 0.00001 -0.00010 0.00012 -0.00034 0.00035 -0.00010 0.00024 0.00021 0.00035 -0.00001 -0.00004 0.00010 -0.00007 -0.00011 0.00004 -0.00131 -0.00162 -0.00153 -0.00128 -0.00159 -0.00150 -0.00139 -0.00170 -0.00161 0.00110 0.00154 0.00132 0.00155 0.00199 0.00177 2.80369 1.87467 2.94646 2.91499 2.93404 2.10530 2.92118 2.99894 2.93139 2.95630 2.92187 2.10003 2.99588 2.94152 2.10816 2.91581 2.95270 2.95018 2.93584 2.09398 2.09701 2.09089 2.09006 2.96619 2.79731 2.95514 2.08555 2.09150 2.92468 2.09293 2.09817 2.08571 2.08262 2.87535 2.57551 2.09939 2.09104 2.08575 2.08449 2.08463 2.91689 2.09835 2.09114 2.08876 2.08765 2.08677 2.91694 2.09210 2.09285 2.86639 2.08045 2.33115 2.10104 2.09486 2.03032 1.89408 1.98064 1.81655 1.85251 2.07634 1.85670 1.86749 1.89221 1.74148 1.97510 2.04001 1.92616 1.88443 1.90098 1.94324 1.90070 1.92581 1.90889 1.88382 1.97725 1.95455 1.84242 1.97288 1.83948 1.86448 1.88817 1.90023 1.94638 1.92042 1.90113 1.90747 1.93766 1.90721 1.93768 1.90437 1.90629 1.86912 1.97692 1.91856 1.91009 1.90775 1.89112 1.85526 1.99097 1.86310 1.89737 1.79929 1.96200 1.94764 1.82317 1.95271 1.92867 1.95226 1.93810 1.87024 1.94574 1.92179 1.90194 1.91570 1.90794 1.86903 1.86190 1.87038 1.93489 1.95905 1.96131 1.87496 2.02723 2.14887 2.10708 1.95229 1.88890 1.92588 1.91736 1.91774 1.85914 1.92097 1.94472 1.96138 1.88799 1.86487 1.88059 1.97777 1.89884 1.91073 1.89216 1.91496 1.86591 1.94176 1.92623 1.95842 1.87966 1.88132 1.87320 1.92374 1.92151 1.91782 1.92780 1.90821 1.86386 2.18060 2.06536 2.03712 1.93768 1.91825 1.92850 1.91735 1.91436 1.84557 3.18575 3.14163 3.12970 3.15296 -1.40675 2.90117 0.79791 -1.05279 3.08797 1.09003 2.94762 0.80519 -1.19275 0.98012 -1.16231 3.12294 1.01110 3.13860 -1.06946 -3.12650 -0.99900 1.07613 -1.01934 1.10816 -3.09990 -0.56710 -2.68227 1.51850 -2.79192 1.37610 -0.70632 1.38959 -0.72557 -2.80799 0.97951 -1.12178 3.10363 2.92879 0.82750 -1.23028 -1.19270 2.98919 0.93142 -2.74267 -0.72966 1.37006 1.50655 -2.76363 -0.66391 -0.67628 1.33673 -2.84673 3.08491 -1.10387 1.00879 -1.07441 1.02000 3.13266 1.17463 -3.01415 -0.90149 3.11618 -0.91045 1.11207 0.97814 -3.04849 -1.02597 -1.09156 1.16499 -3.09567 -3.07874 1.07381 -0.97134 -0.96570 -3.09633 1.14170 1.11926 -1.01137 -3.05652 -0.90888 -2.99561 1.18148 3.12712 1.04039 -1.06570 1.09698 -0.98975 -3.09584 0.90673 -1.23295 3.01882 -3.11762 1.02589 -1.00553 -1.10236 3.04115 1.00973 0.89035 -2.25265 2.96432 -0.17868 -1.22823 1.91195 2.79913 0.69311 -1.34025 0.73257 -1.37345 2.87638 -1.35421 2.82296 0.78960 1.10965 -3.08802 -0.99975 -3.09084 -1.00532 1.08294 -0.99220 1.09332 -3.10160 -0.94442 1.20125 -3.06718 1.15856 -2.97896 -0.96420 -3.08678 -0.94111 1.07365 2.50139 0.39986 -1.64124 0.39850 -1.70303 2.53905 -1.71104 2.47062 0.42952 0.09557 2.13920 -2.02834 2.21104 -2.02852 0.08713 -1.98365 0.05997 2.17562 0.93492 -1.17969 3.07554 3.06906 0.95445 -1.07350 -1.16896 2.99962 0.97166 -0.92690 1.17115 -3.07215 2.21607 -1.96907 0.07082 -0.04487 3.11250 3.09525 -0.03057 -1.07878 3.07345 1.02531 1.03101 -1.09994 3.13511 3.06294 0.93198 -1.11615 0.80441 -1.32047 2.93249 2.93165 0.80677 -1.22346 -1.30545 2.85286 0.82263 -0.27732 1.84809 -2.41362 2.84873 -1.30905 0.71242 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000015 0.006464 0.001261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.778834e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 21 21 22 9 51 3 4 10 23 7 9 15 5 11 24 6 8 25 13 16 17 8 26 27 28 29 12 20 12 30 31 14 32 33 34 35 14 19 36 37 38 39 40 18 41 42 43 44 45 21 46 47 21 48 22 49 50 52 1.4839 0.992 1.5592 1.5425 1.5527 1.1141 1.5459 1.5867 1.5512 1.5644 1.5462 1.1113 1.5854 1.5566 1.1156 1.5429 1.5626 1.561 1.5536 1.1081 1.1097 1.1065 1.106 1.5696 1.4802 1.5638 1.1037 1.1068 1.5477 1.1076 1.1103 1.1037 1.1021 1.5216 1.3629 1.1109 1.1066 1.1037 1.1031 1.1032 1.5435 1.1104 1.1066 1.1053 1.1048 1.1043 1.5436 1.1071 1.1075 1.5169 1.1009 1.2336 1.1118 1.1085 1.0744 -DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 3 3 3 4 4 10 2 2 2 7 7 9 2 2 2 5 5 11 4 4 4 6 6 8 5 5 5 13 13 16 3 3 3 8 8 26 5 5 5 7 7 28 1 1 1 3 3 12 2 2 2 12 12 30 4 4 4 14 14 32 9 9 9 10 10 34 6 6 14 11 11 11 13 13 36 3 3 3 38 38 39 6 6 6 18 18 41 6 6 6 43 43 44 16 16 16 21 21 46 13 13 21 18 18 18 19 19 49 1 2 2 2 2 2 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 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 21 21 21 21 21 21 51 4 10 23 10 23 23 7 9 15 9 15 15 5 11 24 11 24 24 6 8 25 8 25 25 13 16 17 16 17 17 8 26 27 26 27 27 7 28 29 28 29 29 3 12 20 12 20 20 12 30 31 30 31 31 14 32 33 32 33 33 10 34 35 34 35 35 14 19 19 13 36 37 36 37 37 38 39 40 39 40 40 18 41 42 41 42 42 43 44 45 44 45 45 21 46 47 46 47 47 21 48 48 19 49 50 49 50 50 108.4901 113.4787 104.0805 106.1387 118.9635 106.379 107.0102 108.4132 99.7715 113.1712 116.8815 110.3626 107.9741 108.9247 111.3256 108.9082 110.3429 109.3609 107.9439 113.2709 111.9908 105.5754 113.0466 105.3911 106.823 108.1655 108.8816 111.5331 110.0444 108.9361 109.2671 111.0256 109.2757 111.0203 109.1078 109.224 107.0888 113.2666 109.9379 109.4402 109.3066 108.3441 106.2968 114.058 106.7357 108.7027 103.1141 112.4203 111.6018 104.4486 111.9086 110.4916 111.8526 111.0471 107.1557 111.4946 110.1107 108.975 109.7576 109.3057 107.0878 106.675 107.1935 110.8592 112.2531 112.356 107.4175 116.1408 123.1279 120.7312 111.8528 108.2321 110.3333 109.8666 109.8797 106.5206 110.065 111.4253 112.3873 108.1743 106.8386 107.7487 113.309 108.8143 109.4625 108.408 109.7282 106.9099 111.2628 110.3579 112.2405 107.6806 107.7882 107.3108 110.2121 110.0974 109.8843 110.4569 109.3313 106.7957 124.9242 118.3412 116.7285 111.0122 109.8929 110.5043 109.8542 109.6942 105.7504 -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 = -0.0001|-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 A110 A111 A112 9 20 9 20 22 20 22 52 22 13 16 13 -1 -1 -2 182.508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0281 179.3225 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 51 51 51 4 4 4 10 10 10 23 23 23 3 3 3 10 10 10 23 23 23 3 3 3 4 4 4 23 23 23 2 2 2 9 9 9 15 15 15 2 2 2 7 7 7 15 15 15 2 2 2 7 7 7 9 9 9 2 2 2 11 11 11 24 24 24 2 2 2 5 5 5 24 24 24 4 4 4 8 8 8 25 25 25 4 4 4 6 6 6 25 25 25 5 5 16 16 17 17 5 5 5 13 13 13 17 17 17 5 5 5 13 13 13 16 16 16 3 3 3 26 26 26 27 27 27 1 1 1 3 3 3 20 20 20 2 2 2 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 6 6 6 19 19 19 6 6 14 14 6 6 6 41 41 41 42 42 42 16 16 16 46 46 46 47 47 47 13 13 13 48 48 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 12 20 7 9 15 7 9 15 7 9 15 5 11 24 5 11 24 5 11 24 12 30 31 12 30 31 12 30 31 8 26 27 8 26 27 8 26 27 1 12 20 1 12 20 1 12 20 38 39 40 38 39 40 38 39 40 6 8 25 6 8 25 6 8 25 14 32 33 14 32 33 14 32 33 13 16 17 13 16 17 13 16 17 7 28 29 7 28 29 7 28 29 14 19 14 19 14 19 18 41 42 18 41 42 18 41 42 43 44 45 43 44 45 43 44 45 5 28 29 5 28 29 5 28 29 10 34 35 10 34 35 10 34 35 9 34 35 9 34 35 9 34 35 13 36 37 13 36 37 13 36 37 11 36 37 11 36 37 21 48 21 48 21 46 47 21 46 47 21 46 47 19 49 50 19 49 50 19 49 50 18 49 50 18 49 -80.6141 166.2005 45.6922 -60.3216 176.9339 62.4577 168.8901 46.1456 -68.3306 56.1496 -66.5948 178.9289 57.9339 179.8292 -61.2682 -179.1388 -57.2435 61.6591 -58.3962 63.499 -177.5983 -32.5385 -153.7314 86.9474 -160.0043 78.8028 -40.5184 79.5735 -41.6194 -160.9407 56.1231 -64.2711 177.8317 167.7961 47.4018 -70.4953 -68.3429 171.2629 53.3657 -157.1108 -41.7827 78.5513 86.3603 -158.3116 -37.9776 -38.7105 76.6176 -163.0484 176.8485 -63.1487 57.9025 -61.4601 58.5427 179.5938 67.4014 -172.5958 -51.5447 178.5485 -52.1602 63.7264 56.0592 -174.6494 -58.7628 -62.532 66.7593 -177.354 -176.3738 61.5468 -55.6338 -55.3048 -177.3842 65.4352 64.1485 -57.9308 -175.1115 -52.1386 -171.7071 67.6386 179.1103 59.5418 -61.1125 62.7935 -56.7749 -177.4292 51.9367 -70.6658 172.9377 -178.655 58.7425 -57.654 -63.1902 174.2073 57.8107 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.22409999999985 AuxInfo=1/0/N:22,17,15,20,21,18,19,14,11,8,10,16,7,12,13,4,5,2,6,3,9,1/CRV:1.2,4.2,7.3,15.3/rA:52OCCCCCCCCCCCC3CCCCCC3C2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s5s7;s1s3;s2;s4;s9s10;s6;s11s13;s3;s6;s6;s16;s13;s9;s18s19;s20;s2;s4;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s21;s21;s1;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6296657 0.1674447 0.1589978 -9.89573 -9.89120 -9.88671 -9.88642 -9.88599 -9.88592 -9.88391 -9.88189 -9.88136 -9.88107 -9.88061 -9.88003 -9.87871 -9.87869 -9.87647 -9.87646 -9.87332 -0.95289 -0.79041 -0.76969 -0.72933 -0.71514 -0.69453 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0.02584 0.02997 0.06119 -0.05789 0.00047 -0.04425 0.05328 0.02188 -0.06082 -0.08398 0.16527 0.00267 -0.04073 -0.34513 0.27678 0.14960 -0.04023 -0.12230 0.20451 -0.05435 -0.12947 0.30597 -0.09498 0.27882 -0.17087 -0.25150 -0.03757 -0.02782 0.01096 -0.14360 -0.03890 0.00195 -0.03694 -0.01475 -0.08794 0.09034 -0.03976 -0.00752 -0.03250 -0.02443 0.23976 -0.09997 -0.08524 0.04068 -0.04667 0.01764 0.10967 0.26174 -0.12075 -0.01159 0.26957 0.26306 0.10158 -0.12345 -0.00802 0.22195 0.22026 0.73526 0.65940 0.65259 0.23601 -0.10098 0.02945 -0.02790 0.00738 -0.08267 0.01529 -0.06297 -0.00411 0.02247 0.01856 -0.01081 -0.00248 -0.00279 -0.00005 0.00149 -0.00353 -0.00095 -0.00490 -0.00680 0.00042 0.00187 0.00204 -0.00276 -0.00686 0.00700 -0.00730 0.00606 0.02567 0.00038 -0.00080 -0.00021 -0.00282 0.00008 -0.00012 0.00439 0.00035 0.00017 0.00043 -0.00087 0.00008 -0.00056 -0.00003 0.00035 0.00006 -0.00021 0.00003 0.00007 -0.00001 0.00025 0.00003 -0.00010 0.00002 0.00818 0.00349 -0.00425 0.00760 0.00274 0.01439 -0.00592 0.00639 0.00009 0.00349 -0.00533 -0.00026 0.00045 0.00145 -0.00681 0.00468 0.02700 -0.02887 0.01479 0.03238 0.01633 0.11104 0.03708 0.02700 0.00564 -0.01539 -0.01134 -0.00058 -0.00351 0.00235 -0.01083 -0.00861 -0.00282 -0.00500 0.00492 -0.00044 -0.00007 0.00459 -0.00781 -0.00640 -0.00726 0.00816 -0.00006 0.00368 -0.01060 0.00521 -0.00309 -0.00144 0.00352 -0.00418 0.00244 0.00022 -0.00442 -0.00459 -0.00084 0.00308 0.00835 -0.00292 0.00000 -0.00058 -0.00313 0.00108 0.03159 0.00942 -0.04509 -0.00077 -0.12799 -0.11968 0.04417 -0.43111 -0.18103 0.31938 -0.08769 0.06405 -0.31521 0.08313 -0.15507 0.03501 -0.14368 -0.01229 -0.17025 -0.33397 -0.57521 0.14017 0.06302 -0.06908 -0.66668 -0.08118 0.09548 -0.14019 -0.44950 -0.50726 -0.04214 0.20494 -0.31327 0.11186 -0.42790 0.69061 -0.01480 -0.27181 -0.52420 0.26764 0.16546 0.00587 -0.09713 0.05418 0.48298 -0.23546 0.11104 -0.11438 -0.05227 -0.14355 -0.12398 0.03490 -0.01747 -0.20342 0.01733 0.15694 0.08878 0.55241 0.06870 -0.55410 -0.18013 -1.24604 -0.29793 0.08397 0.46600 0.30898 0.83037 -0.52989 0.04090 0.71179 0.29280 0.11730 -0.78750 0.14706 -0.70842 -0.50154 -0.56750 0.29850 -0.20779 0.23476 0.01791 -0.03016 -0.07637 -0.46908 -0.01040 -0.34639 0.33563 0.03140 -0.33916 0.24609 0.33634 -0.40555 -0.42062 -0.54290 -0.09218 -1.05060 0.06149 0.23621 -0.24754 0.21592 1.44818 -0.77662 1.38887 -0.69197 -0.47780 -0.01482 0.41616 0.51469 0.54407 -0.29683 0.18261 0.07152 0.15192 0.09806 0.21625 -0.45241 -0.22881 0.12387 1.24321 -1.30104 -0.14137 0.52732 0.39214 -0.77483 -0.12794 -0.14485 -1.13500 0.06548 -1.09102 0.58238 0.37745 0.77392 -0.18611 0.21390 0.07570 0.27900 0.29797 0.06990 -0.18847 0.11055 -0.35597 0.08144 -0.09273 0.02409 0.24663 -0.12168 0.39416 0.02357 -0.19487 -0.15527 0.08658 -0.16576 -0.27220 0.17112 -0.16869 -0.25187 0.11251 -0.20281 0.47431 0.00914 -0.43151 -0.67007 -1.79802 -1.99662 -1.87111 -0.73499 0.33905 -0.09832 0.01767 -0.18061 0.63151 0.03804 0.37122 0.09123 -0.05885 -0.06499 0.08271 0.03220 0.04846 -0.00026 -0.01082 0.04324 0.02885 0.08366 0.10997 -0.01945 -0.02089 -0.00751 -0.00672 0.08948 -0.08575 0.04068 -0.01793 -0.10463 -0.01350 0.01732 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 1 -1.7881 -0.6659 0.2182 1.9205 -148.4987 -128.4243 -130.7267 -0.6497 1.7215 -0.5561 -12.6154 7.4589 5.1565 -0.6497 1.7215 -0.5561 -81.2562 -1.1713 37.0071 23.2719 -9.5270 25.0380 19.8350 -8.2845 3.3457 -2.4134 -7892.1596 -1520.3046 -1013.3617 -35.2331 55.2470 -70.2043 7.7165 106.9839 -55.2792 -1396.0784 -1365.3189 -415.8847 -2.8907 -16.6151 -46.4706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:22,17,15,20,21,18,19,14,11,8,10,16,7,12,13,4,5,2,6,3,9,1/CRV:1.2,4.2,7.3,15.3/rA:52OCCCCCCCCCCCC3CCCCCC3C2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s5s7;s1s3;s2;s4;s9s10;s6;s11s13;s3;s6;s6;s16;s13;s9;s18s19;s20;s2;s4;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s21;s21;s1;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6154661 0.1645367 0.1567527 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= 271 271 271 271 271 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 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= 16744 LenP2D= 53430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.55D-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= 270 271 271 271 271 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -891.612992439651 -891.766079061327 -0.153086621676 -892.117632003696 -0.351552942369 -892.120571194216 -0.002939190521 -892.130206981853 -0.009635787636 -892.131416114879 -0.001209133026 -892.131519773279 -0.000103658400 -892.131539890969 -0.000020117690 -892.131918560804 -0.000378669835 -892.131926967612 -0.000008406807 -892.131926118713 0.000000848899 -892.131927219927 -0.000001101214 -892.131927260695 -0.000000040769 -892.131927261954 -0.000000001259 -892.131927262275 -0.000000000321 -892.131927262324 -0.000000000049 -892.131927262386 -0.000000000062 -892.131927262 17 8.884156058348e+02 -5.980979094367e+03 2.246459662158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.03493590e-01 -2.61968459e-01 8.58432859e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 6 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 0.029884426 0.004372210 -0.019444535 -0.008040216 0.001162954 -0.006457005 -0.016161293 -0.005565972 -0.000345360 -0.000615228 -0.002781783 0.008774935 0.002788159 0.001606386 -0.005653168 -0.000668101 -0.006267218 0.001180070 0.000351503 0.001664869 0.002796983 -0.001838485 0.002441966 -0.002584609 -0.009411856 0.006254023 0.011004583 -0.000660221 0.007813441 0.001159923 0.004700868 0.000250358 -0.004526796 0.007580320 0.009990073 0.000270391 0.008224929 0.001147396 -0.000843897 -0.002721803 -0.000583466 0.002010707 0.003233538 0.003062701 0.004615353 0.001143423 0.002657713 -0.001052062 0.000963796 0.000126552 -0.003595610 -0.000487851 -0.001820633 -0.000745808 -0.007028177 -0.002624014 0.001529547 -0.013851919 0.020203026 -0.053619597 -0.003942258 -0.000120697 0.000801401 0.007055196 -0.020027333 0.056028692 0.000932232 -0.005877572 0.005940244 -0.000201833 0.000974716 -0.009502981 -0.001420588 0.001355561 0.008112991 0.003913284 0.001479293 0.008107522 0.002793680 -0.007876286 -0.004508205 -0.001789545 0.000526877 -0.007963611 -0.004387942 -0.004890214 0.002319199 -0.001771954 0.005046848 0.002766730 -0.003227119 0.003168854 -0.005670075 0.005271619 0.005855125 -0.001356618 0.000533536 -0.001920141 0.007408104 0.004967248 -0.004901567 -0.004361831 0.003665839 -0.002060674 0.003212856 0.001873051 0.002601286 -0.008944281 -0.006395325 0.002971673 0.002769615 0.003670794 -0.003784183 -0.001225058 -0.007367282 -0.000238303 0.000865080 0.004451525 0.004440409 -0.000946030 0.004009394 0.000599195 0.006766077 0.004043172 -0.003829665 -0.004549760 0.002934721 -0.006195863 -0.002166695 -0.005554638 0.000992607 0.000594142 0.003933618 0.005445462 -0.002645304 -0.002899197 -0.006612857 0.001689481 -0.002411555 0.001477023 -0.006452223 -0.001677218 0.008415130 0.002459663 -0.001780820 -0.003274670 0.009338295 -0.008400169 0.002234380 0.001903107 0.000425627 -0.016996313 -0.001327420 0.001367096 -0.002088686 0.006062848 0.056028692 0.008673539 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -892.145769196982 -892.145802647665 -0.000033450682 -892.145801283435 0.000001364229 -892.145803054603 -0.000001771168 -892.145803096886 -0.000000042283 -892.145803109376 -0.000000012490 -892.145803110519 -0.000000001143 -892.145803110569 -0.000000000050 -892.145803110585 -0.000000000015 -892.145803111 9 8.872477676947e+02 -5.944603692550e+03 2.229045758684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761154 -9.975967 -9.913581 -9.907513 -9.907379 -9.907096 -9.893515 -9.891808 -9.891193 -9.890924 -9.890543 -9.888220 -9.887548 -9.886103 -9.885913 -9.885342 -9.884577 -9.884107 -9.882512 -9.882344 -9.876840 -9.874472 -0.929758 -0.784380 -0.764070 -0.723949 -0.708600 -0.691019 -0.684008 -0.671433 -0.647758 -0.634592 -0.615684 -0.607128 -0.602980 -0.555196 -0.542108 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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 C 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 1.13228 0.85941 0.94309 0.91773 1.19436 1.02663 1.24693 0.42176 0.22480 0.45724 1.17427 0.81388 0.71673 0.61372 0.87869 0.85824 0.90492 0.04917 0.03918 0.14519 1.17435 0.81381 0.71889 0.54022 0.85051 0.87941 0.85309 -0.06583 -0.00814 -0.06776 1.17427 0.81391 0.71820 0.59747 0.86917 0.86524 0.90260 0.03093 0.03963 0.11881 1.17435 0.81392 0.71785 0.62251 0.85172 0.85763 0.89908 -0.00951 0.04570 0.14903 1.17434 0.81374 0.71528 0.62113 0.86215 0.86401 0.85541 -0.00009 -0.07058 -0.09187 1.17425 0.81405 0.71861 0.66576 0.86780 0.88527 0.92612 0.11832 0.13383 0.23112 1.17423 0.81409 0.71852 0.66063 0.86409 0.89693 0.91820 0.08652 0.19558 0.21880 1.17439 0.81369 0.74233 0.55651 0.84280 0.89109 0.81676 0.00867 0.08555 -0.01575 1.17423 0.81415 0.72107 0.62749 0.85412 0.90338 0.92815 0.08100 0.16679 0.29578 1.17424 0.81412 0.72220 0.63856 0.87381 0.90159 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0.52293 0.24911 0.52170 0.24933 0.52113 0.25086 0.52083 0.24400 0.52183 0.25305 0.51870 0.26024 0.51415 0.23969 0.51727 0.24215 0.51843 0.26447 0.51901 0.25721 0.51446 0.27018 0.51789 0.25055 0.51675 0.23859 0.51937 0.27286 0.52095 0.26854 0.51701 0.25979 0.51513 0.24953 0.51782 0.26099 0.51968 0.27220 0.52010 0.26562 0.52282 0.25364 0.51675 0.27016 0.51825 0.27034 0.49787 0.16740 0.50482 0.20945 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 C 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 -0.424236 -0.193979 0.311440 -0.130235 -0.122271 0.256467 -0.535134 -0.547598 0.083955 -0.566173 -0.497307 -0.534862 0.500404 -0.660126 -0.810825 -0.498898 -0.839889 -0.477598 -0.487795 0.257429 -0.425747 -0.567124 0.257909 0.239656 0.212200 0.234863 0.191050 0.227963 0.228962 0.228014 0.235174 0.225120 0.221061 0.246169 0.240578 0.217102 0.223779 0.215358 0.231559 0.244658 0.207774 0.210501 0.223199 0.235341 0.221189 0.208126 0.214283 0.223546 0.213094 0.211403 0.334737 0.285732 0.00000 -9.90710 -9.89352 -9.89181 -9.89119 -9.89092 -9.89054 -9.88822 -9.88755 -9.88610 -9.88591 -9.88534 -9.88458 -9.88411 -9.88251 -9.88234 -9.87684 -9.87447 -0.92976 -0.78438 -0.76407 -0.72395 -0.70860 -0.69102 -0.68401 -0.67143 -0.64776 -0.63459 -0.61568 -0.60713 -0.60298 -0.55520 -0.54211 -0.54075 -0.52152 -0.50074 -0.49153 -0.48760 -0.47170 -0.45551 -0.43670 -0.43011 -0.42099 -0.40550 -0.40120 -0.39429 -0.38807 -0.38292 -0.37590 -0.36927 -0.35851 -0.35360 -0.34545 -0.33920 -0.33459 -0.33057 -0.32827 -0.32540 -0.31941 -0.31391 -0.30717 -0.30364 -0.29695 -0.29427 -0.29085 -0.28852 -0.28329 -0.27802 -0.27382 -0.26764 -0.26043 -0.25658 -0.24734 -0.24045 -0.23679 -0.23094 -0.21459 -0.19189 -0.01533 -0.00314 0.00334 0.05221 0.07594 0.08305 0.08596 0.08681 0.09359 0.09657 0.10567 0.10857 0.11283 0.11553 0.11653 0.12220 0.12491 0.12966 0.13182 0.13624 0.14316 0.14431 0.14752 0.14968 0.15403 0.15639 0.15791 0.16385 0.17043 0.17332 0.17603 0.17939 0.18663 0.19183 0.19304 0.19374 0.19873 0.20388 0.20488 0.20848 0.21319 0.22088 0.22545 0.22610 0.22980 0.23498 0.23629 0.24028 0.24405 0.24988 0.25785 0.26199 0.27159 0.27610 0.28103 0.28648 0.29281 0.29782 0.30627 0.31002 0.31659 0.31963 0.32384 0.32908 0.33682 0.34072 0.34367 0.34931 0.36293 0.36748 0.37361 0.37613 0.38231 0.38497 0.39362 0.39647 0.40116 0.41211 0.41513 0.42346 0.43024 0.43229 0.44213 0.45540 0.46057 0.46410 0.47541 0.48361 0.48497 0.49934 0.50113 0.50459 0.51502 0.52731 0.53511 0.53686 0.54261 0.55181 0.56766 0.57743 0.58191 0.58695 0.59734 0.61382 0.61666 0.62333 0.62866 0.64655 0.65034 0.66641 0.67011 0.67497 0.69102 0.70063 0.73406 0.76908 0.77624 0.81619 0.83760 0.84616 0.85196 0.86478 0.88245 0.89348 0.89944 0.91438 0.93134 0.94040 0.94906 0.95787 0.96348 0.97359 0.98515 0.99591 1.00444 1.01042 1.01996 1.02651 1.04098 1.06021 1.06864 1.08917 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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 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 C 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 1.13239 0.85933 0.94880 0.92691 1.16407 1.02806 1.23316 0.42435 0.25117 0.47541 1.17433 0.81390 0.71584 0.62694 0.87029 0.84831 0.89863 0.04770 0.03751 0.13851 1.17439 0.81383 0.71887 0.54562 0.83577 0.87353 0.85509 -0.08335 -0.02730 -0.06066 1.17431 0.81392 0.71687 0.61387 0.86351 0.86200 0.89621 0.02887 0.03574 0.12458 1.17437 0.81393 0.71713 0.63019 0.84775 0.85564 0.89278 -0.00977 0.04602 0.14414 1.17437 0.81375 0.71473 0.62612 0.85729 0.86090 0.84983 0.00626 -0.06840 -0.08157 1.17428 0.81408 0.71735 0.68030 0.86149 0.88102 0.91875 0.12043 0.13628 0.22473 1.17427 0.81411 0.71757 0.66890 0.86114 0.89211 0.90939 0.09598 0.19547 0.20323 1.17450 0.81368 0.73931 0.59135 0.82019 0.87853 0.80482 0.00645 0.09058 0.03041 1.17428 0.81418 0.71976 0.64767 0.84341 0.89437 0.92213 0.09153 0.16914 0.26081 1.17429 0.81414 0.72100 0.65314 0.86290 0.89452 0.90028 0.06440 0.18740 0.20605 1.17430 0.81411 0.72252 0.65451 0.88940 0.82120 0.94288 0.13954 0.08675 0.26795 1.17444 0.81388 0.74904 0.39921 0.87382 0.87546 0.80816 -0.05186 -0.19019 0.06079 1.17425 0.81412 0.71833 0.69806 0.87569 0.88531 0.91597 0.15383 0.15412 0.25181 1.17421 0.81423 0.72119 0.72161 0.92736 0.92674 0.86234 0.22571 0.27093 0.15621 1.17430 0.81414 0.72070 0.66044 0.86745 0.88047 0.90925 0.07281 0.16906 0.21227 1.17424 0.81419 0.72153 0.73146 0.92218 0.92039 0.86327 0.25983 0.25169 0.15872 1.17428 0.81421 0.72047 0.64546 0.86960 0.89104 0.89675 0.11194 0.16216 0.17711 1.17442 0.81404 0.74196 0.59937 0.87226 0.89632 0.82312 0.15837 0.15524 0.22631 1.17456 0.81375 0.76400 0.24315 0.79344 0.80623 0.93960 0.17528 0.14582 -0.07172 1.17427 0.81424 0.72422 0.63689 0.90460 0.86910 0.89664 0.18449 0.05857 0.16428 1.17451 0.81404 0.74141 0.57263 0.78846 0.81319 0.95582 0.25306 0.24930 0.18495 0.51537 0.24367 0.51791 0.25209 0.51395 0.28349 0.51265 0.26177 0.51448 0.29038 0.51740 0.26678 0.51758 0.25645 0.51683 0.26234 0.51543 0.26098 0.51683 0.26460 0.51358 0.27492 0.51088 0.23985 0.51461 0.25145 0.51268 0.27880 0.51479 0.26842 0.50996 0.26278 0.51407 0.26575 0.51385 0.25197 0.51431 0.28434 0.51680 0.27785 0.51289 0.26829 0.51180 0.26006 0.51373 0.26858 0.51498 0.28230 0.51503 0.27914 0.51671 0.27233 0.51055 0.28133 0.51319 0.27794 0.48766 0.17441 0.49938 0.21474 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 C 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 -0.443642 -0.171941 0.354222 -0.129883 -0.112192 0.246720 -0.528702 -0.532168 0.050167 -0.537271 -0.478124 -0.513157 0.487240 -0.641478 -0.800544 -0.480883 -0.817511 -0.463030 -0.461389 0.215904 -0.427302 -0.547371 0.240957 0.229999 0.202563 0.225578 0.195135 0.215818 0.225972 0.220832 0.223591 0.218571 0.211502 0.249274 0.233945 0.208525 0.216785 0.227257 0.220181 0.234180 0.201347 0.205356 0.218817 0.228146 0.217687 0.202718 0.205833 0.210967 0.208121 0.208870 0.337926 0.285877 0.00000 -5.03646259e-01 -3.03492084e-01 2.37836246e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2801 -0.7714 0.6045 1.6122 -145.2171 -129.0163 -131.5922 -2.0484 3.1489 -1.4840 -9.9419 6.2589 3.6830 -2.0484 3.1489 -1.4840 -51.7001 -1.2359 40.1743 26.0428 -20.5063 32.4532 19.4863 -7.8276 4.6531 -5.9750 -7871.2655 -1542.1733 -1050.0022 -100.2441 77.6107 -75.8642 14.8487 130.5892 -53.0593 -1405.6452 -1397.3677 -427.7290 -12.3827 -5.3386 -45.2636 0 -892.1458031 4.747E-9 3.088E-5 -7.391549,4.6533368,2.7382122,-1.5229062,2.3411293,-1.1033213 C01 [X(C21H30O1)] -0.5036463 -0.3034921 0.2378362 @ -0.000028007 0.000018358 0.000064583 -0.000034532 0.000035585 -0.000018229 -0.000055480 0.000008574 -0.000019203 0.000009597 -0.000000630 0.000013674 -0.000030553 -0.000029060 -0.000028249 0.000024434 -0.000084227 0.000082026 0.000001276 -0.000003950 0.000016041 -0.000002253 -0.000005848 0.000029187 0.000167627 -0.000054367 -0.000049182 0.000017674 -0.000036588 -0.000025496 -0.000019066 0.000044907 -0.000003350 -0.000029016 0.000118995 0.000047117 -0.000006983 0.000041929 -0.000052363 -0.000001153 0.000016927 0.000036896 0.000010729 0.000009285 -0.000004628 0.000045834 0.000034096 -0.000018444 -0.000053381 0.000006952 -0.000130797 -0.000025847 -0.000009535 0.000005987 -0.000044907 -0.000054010 -0.000000874 -0.000012527 0.000013696 0.000040679 0.000050424 0.000006251 0.000024529 0.000019630 0.000015445 -0.000002317 0.000008033 0.000016958 0.000002572 0.000009763 0.000011151 -0.000009513 0.000004635 0.000009063 -0.000002534 0.000002853 0.000011044 -0.000021309 -0.000008883 0.000014005 0.000010085 -0.000004070 0.000012386 -0.000000451 -0.000003350 0.000017841 -0.000007835 -0.000029517 -0.000028998 -0.000008993 0.000003789 0.000009176 0.000004263 -0.000008194 -0.000020283 -0.000000200 0.000011965 -0.000003031 -0.000014811 -0.000020196 -0.000037850 -0.000009283 -0.000005376 -0.000018785 -0.000033916 -0.000003696 -0.000013808 -0.000006859 -0.000002661 -0.000016467 -0.000022300 -0.000007691 -0.000003683 0.000007905 -0.000008471 -0.000010249 -0.000001641 -0.000014564 -0.000006626 0.000015952 0.000012601 0.000016465 -0.000002249 -0.000007251 -0.000011318 0.000023026 0.000009429 -0.000003385 0.000026284 0.000036828 -0.000005314 0.000020114 0.000011326 -0.000021583 0.000040117 0.000009189 0.000011185 -0.000001981 0.000001344 -0.000010098 0.000024070 0.000005922 -0.000006727 0.000013609 -0.000024628 0.000015363 -0.000003011 -0.000009855 0.000003416 -0.000009968 0.000032470 -0.000034058 -0.000026816 -0.000005262 0.000011427 -0.000011916 268.22409999999985 AuxInfo=1/0/N:22,17,15,20,21,18,19,14,11,8,10,16,7,12,13,4,5,2,6,3,9,1/CRV:1.2,4.2,7.3,15.3/rA:52OCCCCCCCCCCCC3CCCCCC3C2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s5s7;s1s3;s2;s4;s9s10;s6;s11s13;s3;s6;s6;s16;s13;s9;s18s19;s20;s2;s4;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s21;s21;s1;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000066464 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H30O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:22,17,15,20,21,18,19,14,11,8,10,16,7,12,13,4,5,2,6,3,9,1/CRV:1.2,4.2,7.3,15.3/rA:52OCCCCCCCCCCCC3CCCCCC3C2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s5s7;s1s3;s2;s4;s9s10;s6;s11s13;s3;s6;s6;s16;s13;s9;s18s19;s20;s2;s4;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s21;s21;s1;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14283.inp" -scrdir="/scratch/" chk=000066464-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066464 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 12 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 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 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| 0.000161 0.000041 0.021288 0.005085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.229510e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1936.1643358198 280 648 280 82 82 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 C21H30O 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 0 268.22409999999985 AuxInfo=1/0/N:22,17,15,20,21,18,19,14,11,8,10,16,7,12,13,4,5,2,6,3,9,1/CRV:1.2,4.2,7.3,15.3/rA:52OCCCCCCCCCCCC3CCCCCC3C2CC2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s3;s5s7;s1s3;s2;s4;s9s10;s6;s11s13;s3;s6;s6;s16;s13;s9;s18s19;s20;s2;s4;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s21;s21;s1;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6154661 0.1645367 0.1567527 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= 16744 LenP2D= 53430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.55D-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= 270 271 271 271 271 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -891.660372394345 -891.796442372989 -0.136069978645 -892.128738291257 -0.332295918268 -892.134511066018 -0.005772774760 -892.144202581301 -0.009691515284 -892.145387658799 -0.001185077497 -892.145534487489 -0.000146828691 -892.145556235669 -0.000021748180 -892.145794040530 -0.000237804860 -892.145800849702 -0.000006809173 -892.145799102553 0.000001747149 -892.145801348001 -0.000002245448 -892.145801443669 -0.000000095668 -892.145801447657 -0.000000003989 -892.145801448057 -0.000000000400 -892.145801448193 -0.000000000136 -892.145801448193 0.000000000000 -892.145801448 17 8.872477723846e+02 -5.944603646816e+03 2.229045737163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257686 IEndB= 257686 NGot= 402653184 MDV= 402490819 LenX= 402490819 LenY= 402411978 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652380 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 2.56D+02 7.74D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 3.85D+01 2.67D+00. 156 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.07D-01 5.18D-02. 156 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.02D-05 6.68D-04. 69 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 3.35D-09 4.97D-06. 3 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 3.12D-13 5.29D-08. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 4.82D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.09D-14 Solved reduced A of dimension 698 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.424 0.865 195.915 -6.801 -5.536 197.621 361.464 -0.402 328.178 -25.531 -22.222 389.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11525.100S 2017-05-30T22:29:01.000+02:00 -18.76115 -9.97597 -9.91358 -9.90751 -9.90738 -9.90710 -9.89352 -9.89181 -9.89119 -9.89092 -9.89055 -9.88822 -9.88755 -9.88610 -9.88591 -9.88534 -9.88458 -9.88411 -9.88251 -9.88235 -9.87684 -9.87447 -0.92976 -0.78438 -0.76407 -0.72395 -0.70860 -0.69102 -0.68401 -0.67143 -0.64776 -0.63459 -0.61568 -0.60713 -0.60298 -0.55520 -0.54211 -0.54075 -0.52152 -0.50074 -0.49153 -0.48760 -0.47170 -0.45551 -0.43670 -0.43010 -0.42099 -0.40550 -0.40120 -0.39429 -0.38807 -0.38292 -0.37590 -0.36927 -0.35851 -0.35359 -0.34545 -0.33920 -0.33459 -0.33057 -0.32827 -0.32540 -0.31942 -0.31391 -0.30717 -0.30364 -0.29695 -0.29427 -0.29085 -0.28852 -0.28329 -0.27802 -0.27382 -0.26764 -0.26043 -0.25658 -0.24734 -0.24045 -0.23679 -0.23094 -0.21459 -0.19189 -0.01533 -0.00314 0.00334 0.05221 0.07594 0.08306 0.08596 0.08681 0.09359 0.09657 0.10567 0.10857 0.11283 0.11554 0.11653 0.12220 0.12491 0.12966 0.13182 0.13624 0.14316 0.14431 0.14753 0.14968 0.15403 0.15638 0.15791 0.16385 0.17043 0.17332 0.17603 0.17939 0.18663 0.19183 0.19304 0.19374 0.19873 0.20388 0.20488 0.20848 0.21319 0.22088 0.22545 0.22610 0.22980 0.23498 0.23629 0.24028 0.24406 0.24988 0.25785 0.26199 0.27159 0.27610 0.28102 0.28648 0.29281 0.29782 0.30627 0.31002 0.31659 0.31964 0.32384 0.32908 0.33682 0.34072 0.34367 0.34931 0.36292 0.36748 0.37362 0.37613 0.38231 0.38497 0.39362 0.39646 0.40117 0.41211 0.41514 0.42346 0.43025 0.43229 0.44213 0.45541 0.46057 0.46409 0.47541 0.48361 0.48497 0.49934 0.50112 0.50459 0.51501 0.52731 0.53511 0.53686 0.54261 0.55180 0.56766 0.57742 0.58192 0.58695 0.59734 0.61381 0.61666 0.62333 0.62866 0.64655 0.65034 0.66641 0.67011 0.67496 0.69102 0.70062 0.73406 0.76908 0.77625 0.81619 0.83759 0.84616 0.85196 0.86478 0.88245 0.89348 0.89945 0.91438 0.93134 0.94041 0.94906 0.95786 0.96348 0.97359 0.98515 0.99591 1.00444 1.01042 1.01996 1.02650 1.04098 1.06021 1.06864 1.08917 1.09590 1.10464 1.12002 1.12629 1.13713 1.14192 1.15780 1.16430 1.17101 1.17325 1.18255 1.19898 1.20862 1.22103 1.22985 1.25459 1.26457 1.26679 1.28655 1.29953 1.31803 1.33316 1.33742 1.35156 1.37250 1.39457 1.42752 1.47135 1.47411 1.48736 1.55724 1.65268 1.66163 1.82730 22.38640 22.45072 22.53902 22.58952 22.61038 22.61815 22.62334 22.64396 22.65768 22.66569 22.66982 22.69069 22.69549 22.70949 22.71531 22.73205 22.74788 22.76096 22.77876 22.78696 22.80899 41.58453 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 C 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 -0.443634 -0.171818 0.354290 -0.129856 -0.112347 0.246822 -0.528748 -0.532177 0.050119 -0.537312 -0.478084 -0.513174 0.487141 -0.641493 -0.800540 -0.480923 -0.817487 -0.463035 -0.461341 0.215931 -0.427304 -0.547375 0.240921 0.229978 0.202592 0.225585 0.195141 0.215837 0.225993 0.220829 0.223595 0.218568 0.211496 0.249274 0.233946 0.208537 0.216787 0.227252 0.220178 0.234169 0.201358 0.205358 0.218809 0.228143 0.217689 0.202719 0.205842 0.210960 0.208123 0.208868 0.337930 0.285870 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 C C C C C C C C C C C C C C C C C C C C C -0.105704 0.069103 0.354290 0.100122 0.090245 0.246822 -0.108022 -0.090347 0.050119 -0.092888 -0.048021 -0.029954 0.487141 -0.216169 -0.118941 -0.074207 -0.152846 -0.054474 -0.250381 0.215931 -0.010313 -0.261505 0.00000 -5.11109111e-01 -2.96110779e-01 2.31192276e-01 2.53423639e+02 8.64583429e-01 1.95914574e+02 -6.80080101e+00 -5.53611909e+00 1.97620866e+02 -13.9960 -9.0117 -7.3402 -0.0005 0.0002 0.0006 39.3233 54.4868 80.1484 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 39.3030 54.4699 80.0957 99.9996 122.8280 131.4473 149.1455 174.6766 179.3864 202.7199 206.8422 226.9494 231.4740 253.7696 263.4935 275.9519 278.7725 292.1294 306.8984 311.0153 327.8573 361.5515 375.0618 404.4905 411.6995 431.7202 437.8194 442.1702 459.4560 477.6397 491.1686 531.2880 542.5221 572.1410 590.7154 604.9828 621.7704 637.0546 656.3489 661.3570 689.1278 721.1193 775.0038 801.9686 807.8256 814.2866 831.5969 844.1244 865.9544 870.6827 884.9950 911.3500 926.6026 929.3778 950.5418 963.0700 968.4247 973.5748 987.5334 996.3802 1005.5093 1012.1013 1015.6349 1037.5032 1038.4811 1066.0043 1074.1007 1081.1848 1099.7273 1112.5320 1116.8784 1120.2043 1128.2097 1132.8304 1153.5266 1160.8139 1169.4071 1181.8824 1189.2057 1200.1789 1214.7814 1222.2248 1236.0833 1242.6174 1251.8155 1254.5736 1271.1072 1271.8742 1276.3631 1288.6389 1302.4035 1304.0423 1321.8546 1322.9786 1327.5741 1330.1697 1333.5104 1337.2454 1341.6314 1344.9875 1353.0465 1361.4731 1365.5484 1385.9388 1398.1803 1458.2743 1459.7812 1460.6721 1463.9594 1466.9269 1467.5878 1471.3895 1474.5124 1476.4748 1479.7262 1487.4189 1488.3173 1496.3459 1676.1999 2118.6636 2916.4714 2923.8632 2944.7929 2951.8926 2952.5171 2959.1180 2961.8394 2962.3448 2979.9974 2982.4881 2990.7992 2992.7731 2998.3962 3003.1868 3021.5471 3022.5906 3028.6701 3029.3190 3031.2576 3041.2757 3046.9258 3056.7470 3071.4640 3076.4846 3080.8466 3088.2179 3089.1676 3095.6478 3426.9344 3547.2384 4.1367 3.6597 2.9053 2.6223 3.6876 3.9474 1.6418 2.6586 1.3007 2.0368 1.6975 3.9151 2.1948 2.8541 1.4194 1.6731 2.5000 2.8346 2.5726 2.2345 2.7089 2.3979 2.9317 3.3637 2.7756 3.2412 3.4947 3.3830 3.6825 4.1156 2.4690 2.5044 3.0854 3.2766 4.6894 3.4572 1.4051 2.8570 1.2454 2.9199 2.7884 2.6273 1.6661 2.1849 2.3066 1.3323 1.8798 1.9218 1.6644 2.1072 2.1133 1.8722 1.8925 1.7534 2.0754 2.2951 2.1847 2.8248 2.2030 2.0567 2.1674 2.0763 2.5663 1.7558 1.9240 2.3358 2.0153 2.6936 1.5570 1.7426 1.8862 2.7786 1.7870 1.8080 1.8468 2.1592 1.7483 1.5877 2.0196 1.9556 1.7639 1.2220 1.4217 1.4793 1.4799 1.3369 1.3868 1.3291 1.5991 1.3793 1.5938 1.4410 1.4189 1.3977 1.4055 1.7130 1.3054 1.4309 1.4986 1.5193 1.4024 1.5183 1.4768 1.2239 1.1997 1.0876 1.0707 1.0783 1.0854 1.0777 1.0849 1.0695 1.0838 1.0876 1.0624 1.0643 1.0768 1.0633 7.6786 6.0724 1.0812 1.0796 1.0647 1.0733 1.0692 1.0630 1.0612 1.0658 1.0481 1.0532 1.0568 1.0627 1.0406 1.0903 1.0988 1.0955 1.1004 1.0624 1.0958 1.1030 1.1007 1.1006 1.0988 1.0982 1.0900 1.0988 1.0995 1.1030 1.1576 1.0660 0.0038 0.0064 0.0110 0.0155 0.0328 0.0402 0.0215 0.0478 0.0247 0.0493 0.0428 0.1188 0.0693 0.1083 0.0581 0.0751 0.1145 0.1425 0.1428 0.1273 0.1716 0.1847 0.2430 0.3242 0.2772 0.3559 0.3947 0.3897 0.4580 0.5532 0.3509 0.4165 0.5350 0.6320 0.9641 0.7455 0.3200 0.6831 0.3161 0.7525 0.7802 0.8049 0.5896 0.8279 0.8869 0.5205 0.7659 0.8068 0.7354 0.9412 0.9752 0.9162 0.9573 0.8923 1.1048 1.2542 1.2072 1.5776 1.2658 1.2030 1.2911 1.2531 1.5596 1.1135 1.2225 1.5639 1.3699 1.8551 1.1094 1.2708 1.3862 2.0543 1.3401 1.3671 1.4478 1.7142 1.4086 1.3067 1.6828 1.6597 1.5336 1.0756 1.2798 1.3458 1.3663 1.2398 1.3202 1.2668 1.5348 1.3495 1.5929 1.4438 1.4608 1.4413 1.4594 1.7858 1.3677 1.5075 1.5893 1.6193 1.5127 1.6581 1.6225 1.3851 1.3818 1.3627 1.3443 1.3555 1.3705 1.3664 1.3767 1.3642 1.3883 1.3969 1.3706 1.3874 1.4053 1.4027 12.7111 16.0597 5.4183 5.4381 5.4400 5.5104 5.4916 5.4844 5.4852 5.5104 5.4839 5.5198 5.5693 5.6081 5.5121 5.7940 5.9108 5.8968 5.9469 5.7443 5.9322 6.0109 6.0208 6.0588 6.1075 6.1242 6.0959 6.1741 6.1818 6.2278 8.0097 7.9031 0.0559 0.1415 0.1131 1.1370 0.1895 0.3549 1.7963 4.8045 0.3916 0.8014 0.0949 0.6345 0.4059 0.7941 100.4206 39.1089 0.2894 3.4379 0.4076 1.5544 0.3860 0.5153 7.5335 2.3396 8.3043 1.9110 0.8974 6.0624 1.4350 8.4237 0.3657 2.6975 0.2618 3.4572 2.2681 0.0494 61.0809 13.1462 60.4180 7.3493 1.6438 1.0522 1.9711 0.8350 2.1303 13.5182 1.0182 5.5198 5.1794 2.6160 11.4683 5.6905 11.0397 4.0677 8.5549 32.5782 4.2499 60.4774 5.8864 36.7063 6.4819 4.8237 3.1728 19.7114 1.9896 3.2859 0.2610 4.2310 1.3794 0.6310 5.2112 14.8036 0.4978 1.2911 7.1928 4.6498 8.9202 1.4354 8.6618 2.0879 3.0665 5.1175 1.1311 1.8635 1.9713 1.8857 26.5472 14.0885 3.5091 3.7351 17.2544 5.8307 0.6101 2.7603 1.1654 1.9587 0.4725 2.7593 0.0254 0.3065 1.4777 1.6579 3.8622 19.2259 27.7723 7.0670 2.1962 10.2998 9.1064 3.0375 12.7234 13.3097 11.8737 2.9501 1.8938 4.4389 15.0046 8.1618 2.3634 3.1121 6.0899 8.8913 50.5468 26.9283 12.4564 30.4415 28.1289 66.0346 20.0298 32.2839 15.8218 31.7761 35.8723 62.6147 24.9006 43.9087 27.7611 28.6901 72.1576 68.0353 50.3283 21.0179 44.0715 32.8918 40.2387 26.8535 41.5468 16.9373 67.0896 8.2080 8 6 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 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