Gaussian 09 GINC-KIMIK2024 CBGUSER 000266431 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 366.2610999999997 0 1 AuxInfo=1/0/N:16,29,28,27,26,18,22,13,20,11,15,12,10,21,19,23,17,9,8,6,25,24,14,7,5,1,3,4,2/E:(27,28)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,14.3,15.3,16.3,17.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:54O1OO1O1NCCCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s6;s9s10;s8;s1s7;s11s14;s7;s9;s13;s17s18;s17;s19;s20;s2s21s22;s2;s5s24;s24;s25;s26;s27s28;s6;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2398.inp" -scrdir="/scratch/" chk=000266431.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266431 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 16 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 18 19 20 20 21 21 22 22 24 24 25 26 26 27 27 28 28 29 14 23 24 5 5 25 7 8 11 30 10 14 16 9 13 31 12 17 32 12 33 34 15 35 36 37 38 18 39 40 15 41 42 43 44 45 19 20 19 46 47 21 22 48 23 49 23 50 25 26 27 28 51 29 52 29 53 54 1.2047 1.4179 1.3659 1.2245 1.2165 1.4661 1.558 1.5472 1.5548 1.1112 1.5335 1.5463 1.539 1.547 1.54 1.1203 1.5385 1.5132 1.1255 1.5271 1.1111 1.1089 1.535 1.1019 1.1038 1.1076 1.1088 1.5321 1.1066 1.1084 1.5191 1.1055 1.1043 1.0957 1.0954 1.0979 1.4124 1.4047 1.5038 1.1122 1.1112 1.4041 1.3958 1.0927 1.3938 1.0879 1.395 1.0884 1.4151 1.4098 1.4121 1.3883 1.0893 1.387 1.0978 1.4078 1.0926 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 3 3 4 7 7 7 8 8 11 6 6 6 10 10 14 6 6 6 9 9 13 8 8 8 12 12 17 7 7 7 12 12 33 6 6 6 15 15 35 9 9 9 10 10 37 8 8 8 18 18 39 1 1 7 11 11 11 14 14 41 7 7 7 43 43 44 9 9 19 13 13 13 19 19 46 17 17 18 17 17 22 19 19 23 20 20 23 2 2 21 2 2 25 5 5 24 24 24 28 25 25 29 26 26 29 27 27 28 2 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 24 4 25 25 8 11 30 11 30 30 10 14 16 14 16 16 9 13 31 13 31 31 12 17 32 17 32 32 12 33 34 33 34 34 15 35 36 35 36 36 10 37 38 37 38 38 18 39 40 39 40 40 7 15 15 14 41 42 41 42 42 43 44 45 44 45 45 19 20 20 19 46 47 46 47 47 18 21 21 22 48 48 23 49 49 23 50 50 21 22 22 25 26 26 24 27 27 28 51 51 29 52 52 29 53 53 28 54 54 119.0673 124.6424 116.9068 118.4507 114.758 103.9477 109.0036 109.4703 108.9081 110.6721 115.2806 103.3677 110.3799 112.0917 108.9115 106.386 114.0408 111.3093 107.7812 108.6193 106.7646 108.0687 108.6037 112.8175 107.3822 114.3697 107.6008 105.6828 113.2074 108.9474 109.3108 109.641 109.3169 106.1751 106.2985 112.056 110.2192 111.6549 110.7958 105.8894 111.5036 110.569 109.4642 109.8659 109.9594 105.2952 112.412 110.3067 109.0927 109.6161 109.5628 105.6218 125.9404 124.855 109.203 106.0143 112.167 112.6182 110.1027 110.7098 105.3058 111.1962 112.2199 111.1405 107.367 107.314 107.3604 120.7106 119.7889 119.4084 114.0823 109.6418 109.1406 108.5255 109.7068 105.3814 122.5788 119.8785 117.5394 121.5322 119.6489 118.8189 118.5608 121.1666 120.2567 117.4621 121.8916 120.6325 120.6684 115.8687 123.1476 114.8121 124.6629 120.5146 121.9927 119.058 118.9493 119.2235 120.0448 120.7283 120.3998 118.4348 121.1653 120.8804 119.7347 119.3848 120.0314 120.1804 119.7879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 23 23 3 3 4 4 8 8 8 11 11 11 30 30 30 7 7 7 11 11 11 30 30 30 7 7 7 8 8 8 30 30 30 6 6 6 14 14 14 16 16 16 6 6 10 10 16 16 6 6 6 10 10 10 14 14 14 6 6 6 13 13 13 31 31 31 6 6 6 9 9 9 31 31 31 8 8 8 17 17 17 32 32 32 8 8 12 12 32 32 7 7 7 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 8 8 8 39 39 39 40 40 40 1 1 1 7 7 7 9 9 20 20 9 9 19 19 13 13 46 46 47 47 17 17 18 18 17 17 48 48 19 19 49 49 20 20 50 50 2 2 26 26 2 2 25 25 5 5 24 24 24 24 51 51 25 25 52 52 26 26 53 53 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 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 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 23 23 24 24 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 21 22 25 26 24 27 24 27 10 14 16 10 14 16 10 14 16 9 13 31 9 13 31 9 13 31 15 35 36 15 35 36 15 35 36 12 33 34 12 33 34 12 33 34 1 15 1 15 1 15 43 44 45 43 44 45 43 44 45 12 17 32 12 17 32 12 17 32 18 39 40 18 39 40 18 39 40 10 37 38 10 37 38 10 37 38 19 20 19 20 19 20 9 37 38 9 37 38 9 37 38 14 41 42 14 41 42 14 41 42 19 46 47 19 46 47 19 46 47 11 41 42 11 41 42 18 21 18 21 22 48 22 48 17 21 17 21 17 21 23 49 23 49 23 50 23 50 2 22 2 22 2 21 2 21 5 27 5 27 28 51 28 51 29 52 29 52 29 53 29 53 28 54 28 54 27 54 27 54 67.2194 -119.0302 -174.0409 7.1319 176.8619 -3.2432 -3.2165 176.6784 35.4978 -87.1681 159.4033 155.019 32.353 -81.0756 -86.9308 150.4033 36.9746 -42.5286 -165.8451 75.814 -158.9247 77.7587 -40.5822 79.9517 -43.3649 -161.7058 -31.7654 -153.9935 88.3594 91.2924 -30.9357 -148.5827 -148.6579 89.1141 -28.533 -42.304 -164.5706 79.8103 75.5773 -46.6893 -162.3084 -166.9782 70.7552 -44.8639 158.433 -22.0083 33.6703 -146.771 -85.2733 94.2854 -65.7194 54.562 174.796 61.7862 -177.9324 -57.6984 -177.2081 -56.9267 63.3073 54.9169 -72.959 171.0012 179.6802 51.8042 -64.2355 -64.0047 168.1194 52.0796 65.693 -56.9787 -172.569 -60.6668 176.6616 61.0712 -176.1391 61.1892 -54.4012 -61.6715 175.7837 60.2238 65.3187 -57.2261 -172.786 -177.6147 59.8406 -55.7193 -24.3544 159.1573 -149.1421 34.3695 92.6952 -83.7932 56.2735 179.2209 -65.3352 178.1526 -58.9 56.5439 -65.8374 57.11 172.554 18.177 -102.0253 139.385 140.659 20.4567 -98.133 -101.5734 138.2243 19.6346 40.0267 -81.9139 163.1262 163.0866 41.146 -73.8139 -81.4433 156.6161 41.6562 -177.8533 -56.3159 59.7169 2.5821 124.1195 -119.8477 3.0659 -177.6107 179.5675 -1.1091 177.7372 -2.2129 1.2029 -178.7472 -10.7767 169.8849 111.7761 -67.5623 -133.5681 47.0935 0.5842 179.1391 179.9413 -1.5039 -0.7409 -179.3999 179.2097 0.5507 173.1502 -0.1314 -5.4182 -178.6998 -173.3777 0.2013 5.2991 178.8781 0.7136 -179.1814 179.5938 -0.3012 178.9516 -0.3758 0.1873 -179.1401 -179.7834 0.234 0.1147 -179.8679 0.1149 -179.7779 179.4375 -0.4552 0.1824 -179.99 -179.8354 -0.0078 -0.3015 179.8703 179.5917 -0.2366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 25200 NPrTT= 128955 LenC2= 20478 LenP2D= 63119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.76D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00145 0.00229 0.00247 0.00468 0.00516 0.00540 0.00657 0.01071 0.01208 0.01260 0.01555 0.01586 0.01864 0.01940 0.02006 0.02044 0.02052 0.02063 0.02079 0.02088 0.02091 0.02101 0.02113 0.02122 0.02143 0.02150 0.02163 0.02182 0.02312 0.02722 0.03010 0.03374 0.03764 0.03880 0.04075 0.04145 0.04213 0.04380 0.04578 0.04726 0.04844 0.04890 0.05111 0.05206 0.05302 0.05332 0.05549 0.05641 0.05725 0.05847 0.06585 0.06735 0.06941 0.07071 0.07721 0.07911 0.08158 0.08234 0.08325 0.08345 0.08578 0.08697 0.09564 0.09627 0.09777 0.10769 0.11488 0.12048 0.13397 0.15454 0.15621 0.15846 0.15917 0.15973 0.15995 0.16004 0.16011 0.16017 0.16037 0.16058 0.18245 0.18532 0.19608 0.21822 0.21977 0.22327 0.22718 0.23062 0.23379 0.23663 0.23938 0.24324 0.24722 0.24950 0.25013 0.25480 0.25770 0.26153 0.26656 0.27454 0.27625 0.27993 0.28440 0.28581 0.28681 0.29041 0.29185 0.29771 0.30530 0.30906 0.31367 0.31589 0.31680 0.32387 0.32478 0.32483 0.32529 0.32716 0.32722 0.32775 0.32879 0.32976 0.32996 0.33195 0.33388 0.33469 0.33886 0.33947 0.34165 0.34338 0.34523 0.34578 0.34950 0.34964 0.35024 0.35385 0.37399 0.39052 0.39731 0.41480 0.42437 0.43584 0.43844 0.44008 0.44814 0.45873 0.46069 0.46672 0.46677 0.47944 0.54247 0.61730 0.68658 0.95335 1.00793 RFO step: Lambda=-3.70354932D-08. 1 2 3 0.00197586 0.00000202 0.00000000 0.00000109 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 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 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 2.37112 2.70508 2.63349 2.45274 2.43278 2.79526 2.95793 2.95136 2.96135 2.08971 2.92067 2.92547 2.95293 2.94003 2.92844 2.09996 2.92976 2.90752 2.10303 2.91106 2.09150 2.09327 2.93101 2.08554 2.08787 2.08901 2.09454 2.91811 2.09100 2.09399 2.90485 2.09222 2.08749 2.08960 2.08780 2.08773 2.69865 2.68327 2.88546 2.09676 2.09192 2.67761 2.66295 2.06845 2.65843 2.07217 2.65836 2.06639 2.69669 2.68229 2.67405 2.65947 2.06674 2.65550 2.06614 2.67726 2.06971 2.06700 2.10592 2.16171 2.03991 2.08131 1.98869 1.80438 1.90289 1.92922 1.90264 1.93462 2.01760 1.79818 1.92857 1.96560 1.89875 1.84664 1.98430 1.95951 1.87947 1.89786 1.85332 1.88376 1.90799 1.96007 1.85353 2.00892 1.87033 1.85344 1.96771 1.88660 1.90087 1.91880 1.91313 1.87421 1.83231 1.95595 1.92828 1.95746 1.92571 1.86535 1.95228 1.94610 1.88509 1.91997 1.91071 1.84608 1.95111 1.94266 1.88785 1.90980 1.90866 1.86123 2.18574 2.18938 1.90798 1.83710 1.96023 1.99812 1.88463 1.92817 1.85390 1.90994 1.96878 1.92171 1.88579 1.89213 1.88363 2.11164 2.10476 2.06422 1.98099 1.91413 1.91508 1.89717 1.90998 1.84119 2.12980 2.08991 2.06347 2.13281 2.08677 2.06357 2.09944 2.09100 2.09254 2.06638 2.12812 2.08855 2.12350 2.04017 2.11347 2.07650 2.14092 2.06565 2.13903 2.03826 2.10589 2.10516 2.07647 2.10152 2.10064 2.05806 2.12449 2.10623 2.08090 2.09605 2.08251 2.09639 2.10428 1.00380 -2.25450 -2.81632 0.34238 2.68512 -0.45273 -0.48041 2.66492 0.67038 -1.48113 2.83609 2.76499 0.61348 -1.35248 -1.45926 2.67241 0.70645 -0.77456 -2.93833 1.27363 -2.79737 1.32204 -0.74919 1.35522 -0.80856 -2.87979 -0.63991 -2.76899 1.43609 1.49493 -0.63415 -2.71226 -2.67656 1.47754 -0.60056 -0.76347 -2.88810 1.36400 1.29712 -0.82751 -2.85860 -2.94465 1.21390 -0.81718 2.78022 -0.37471 0.59452 -2.56040 -1.47762 1.65064 -1.11947 0.98035 3.08565 1.11303 -3.07033 -0.96502 -3.05420 -0.95438 1.15093 0.95861 -1.29339 2.97109 -3.12777 0.90341 -1.11529 -1.10469 2.92650 0.90779 1.11077 -1.03085 -3.07006 -1.10036 3.04121 1.00200 -3.10372 1.03785 -1.00136 -1.05232 3.07262 1.05148 1.17247 -0.98577 -3.00691 -3.05400 1.07094 -0.95020 -0.41242 2.80727 -2.61066 0.60902 1.60634 -1.45716 0.96179 3.13467 -1.12702 3.06811 -1.04220 0.97929 -1.15874 1.01414 3.03563 0.40617 -1.64018 2.52692 2.53426 0.48792 -1.62817 -1.67156 2.56528 0.44920 0.75702 -1.36853 2.89987 2.91726 0.79170 -1.22308 -1.33315 2.82448 0.80971 3.11054 -1.07562 0.94485 -0.01769 2.07934 -2.18337 0.07046 -3.07404 3.13573 -0.00877 3.07614 -0.05687 0.01056 -3.12245 -0.23980 2.90466 1.89518 -1.24355 -2.38546 0.75899 -0.00404 3.11512 3.13476 -0.02927 0.00070 -3.12283 3.13382 0.01028 3.03582 0.01580 -0.08332 -3.10333 -3.03962 -0.01402 0.08434 3.10994 0.00084 3.13855 3.12606 -0.01941 3.12405 -0.00801 -0.00053 -3.13259 -3.11978 0.02159 0.02547 -3.11634 0.01469 -3.12381 -3.13657 0.00811 -0.01113 3.12556 3.13070 -0.01580 -0.00885 3.13767 3.12962 -0.00705 0.00003 -0.00002 0.00002 -0.00007 -0.00001 0.00002 0.00000 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0.00254 -0.00149 -0.00172 0.00180 0.00192 0.00185 0.00198 -0.00059 -0.00057 -0.00063 -0.00050 -0.00048 -0.00054 -0.00060 -0.00058 -0.00064 0.00054 0.00054 0.00055 0.00046 0.00046 0.00048 0.00053 0.00053 0.00054 -0.00023 -0.00032 -0.00035 -0.00004 -0.00013 -0.00017 -0.00011 -0.00020 -0.00023 0.00028 0.00025 0.00025 0.00041 0.00039 0.00038 0.00025 0.00022 0.00021 0.00109 0.00102 0.00099 0.00092 0.00119 0.00112 -0.00037 -0.00033 -0.00038 -0.00032 -0.00028 -0.00033 -0.00054 -0.00049 -0.00055 -0.00016 0.00002 -0.00008 -0.00022 -0.00004 -0.00014 -0.00023 -0.00005 -0.00015 0.00006 0.00008 0.00009 0.00005 0.00007 0.00008 0.00008 0.00010 0.00011 -0.00022 -0.00012 -0.00015 -0.00034 -0.00024 -0.00027 -0.00030 -0.00020 -0.00023 0.00016 -0.00008 0.00026 0.00002 0.00023 -0.00001 0.00013 0.00006 0.00011 0.00009 0.00002 0.00007 0.00013 0.00006 0.00011 0.00086 0.00127 0.00129 0.00100 0.00141 0.00143 0.00097 0.00138 0.00139 -0.00019 -0.00022 -0.00025 -0.00021 -0.00023 -0.00027 -0.00023 -0.00026 -0.00029 -0.00125 -0.00166 -0.00163 -0.00118 -0.00159 -0.00156 -0.00029 -0.00030 -0.00006 -0.00006 0.00029 0.00016 0.00006 -0.00008 0.00031 0.00031 0.00034 0.00034 0.00036 0.00036 0.00000 0.00011 0.00000 0.00011 0.00001 -0.00006 0.00014 0.00007 0.00014 0.00006 0.00003 -0.00004 -0.00011 -0.00007 -0.00005 0.00000 0.00002 -0.00011 0.00023 0.00010 0.00017 0.00013 -0.00005 -0.00009 -0.00015 -0.00019 -0.00003 -0.00007 -0.00007 -0.00005 -0.00003 0.00000 -0.00009 0.00006 -0.00005 0.00010 0.00014 -0.00001 0.00012 -0.00003 2.37115 2.70506 2.63353 2.45265 2.43275 2.79545 2.95795 2.95138 2.96135 2.08970 2.92074 2.92552 2.95294 2.94005 2.92844 2.09994 2.92975 2.90747 2.10302 2.91103 2.09151 2.09327 2.93097 2.08554 2.08789 2.08902 2.09455 2.91812 2.09101 2.09400 2.90478 2.09228 2.08745 2.08960 2.08783 2.08775 2.69860 2.68330 2.88547 2.09676 2.09191 2.67765 2.66293 2.06847 2.65840 2.07218 2.65840 2.06641 2.69677 2.68224 2.67395 2.65954 2.06673 2.65558 2.06613 2.67720 2.06971 2.06700 2.10579 2.16173 2.03993 2.08125 1.98885 1.80435 1.90282 1.92923 1.90261 1.93459 2.01767 1.79832 1.92861 1.96547 1.89865 1.84661 1.98433 1.95943 1.87953 1.89789 1.85328 1.88376 1.90801 1.96005 1.85356 2.00880 1.87037 1.85351 1.96770 1.88654 1.90089 1.91885 1.91310 1.87424 1.83228 1.95606 1.92823 1.95750 1.92564 1.86534 1.95223 1.94610 1.88510 1.91992 1.91078 1.84611 1.95114 1.94264 1.88786 1.90977 1.90867 1.86122 2.18563 2.18943 1.90804 1.83704 1.96000 1.99834 1.88441 1.92844 1.85390 1.90996 1.96884 1.92165 1.88579 1.89217 1.88359 2.11168 2.10472 2.06425 1.98098 1.91415 1.91507 1.89718 1.90995 1.84122 2.12984 2.08988 2.06346 2.13280 2.08674 2.06361 2.09946 2.09101 2.09250 2.06638 2.12812 2.08854 2.12333 2.04036 2.11346 2.07651 2.14091 2.06564 2.13898 2.03830 2.10589 2.10516 2.07654 2.10145 2.10065 2.05813 2.12441 2.10623 2.08086 2.09609 2.08251 2.09634 2.10433 1.00628 -2.25196 -2.81782 0.34067 2.68692 -0.45081 -0.47855 2.66690 0.66979 -1.48171 2.83546 2.76449 0.61299 -1.35302 -1.45985 2.67183 0.70582 -0.77402 -2.93779 1.27418 -2.79691 1.32250 -0.74871 1.35574 -0.80803 -2.87924 -0.64013 -2.76930 1.43574 1.49488 -0.63429 -2.71243 -2.67667 1.47734 -0.60079 -0.76319 -2.88785 1.36424 1.29754 -0.82712 -2.85822 -2.94440 1.21412 -0.81697 2.78131 -0.37368 0.59551 -2.55949 -1.47643 1.65176 -1.11985 0.98002 3.08527 1.11271 -3.07061 -0.96536 -3.05474 -0.95487 1.15038 0.95846 -1.29337 2.97101 -3.12798 0.90338 -1.11543 -1.10491 2.92645 0.90764 1.11083 -1.03077 -3.06996 -1.10031 3.04128 1.00209 -3.10364 1.03795 -1.00124 -1.05254 3.07250 1.05133 1.17213 -0.98601 -3.00718 -3.05430 1.07074 -0.95043 -0.41226 2.80718 -2.61040 0.60904 1.60657 -1.45717 0.96192 3.13473 -1.12692 3.06820 -1.04218 0.97936 -1.15860 1.01421 3.03574 0.40703 -1.63891 2.52821 2.53527 0.48933 -1.62674 -1.67059 2.56666 0.45059 0.75683 -1.36875 2.89963 2.91704 0.79147 -1.22334 -1.33338 2.82423 0.80942 3.10929 -1.07728 0.94322 -0.01887 2.07774 -2.18494 0.07016 -3.07434 3.13567 -0.00884 3.07643 -0.05671 0.01061 -3.12253 -0.23949 2.90497 1.89552 -1.24321 -2.38511 0.75935 -0.00403 3.11523 3.13476 -0.02916 0.00071 -3.12289 3.13396 0.01035 3.03596 0.01586 -0.08329 -3.10338 -3.03973 -0.01409 0.08429 3.10994 0.00086 3.13844 3.12629 -0.01931 3.12422 -0.00788 -0.00058 -3.13268 -3.11993 0.02139 0.02544 -3.11642 0.01462 -3.12385 -3.13660 0.00811 -0.01122 3.12562 3.13065 -0.01570 -0.00871 3.13765 3.12974 -0.00708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000008 0.009357 0.001975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.788199e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 18 19 20 20 21 21 22 22 24 24 25 26 26 27 27 28 28 29 14 23 24 5 5 25 7 8 11 30 10 14 16 9 13 31 12 17 32 12 33 34 15 35 36 37 38 18 39 40 15 41 42 43 44 45 19 20 19 46 47 21 22 48 23 49 23 50 25 26 27 28 51 29 52 29 53 54 1.2547 1.4315 1.3936 1.2979 1.2874 1.4792 1.5653 1.5618 1.5671 1.1058 1.5456 1.5481 1.5626 1.5558 1.5497 1.1113 1.5504 1.5386 1.1129 1.5405 1.1068 1.1077 1.551 1.1036 1.1049 1.1055 1.1084 1.5442 1.1065 1.1081 1.5372 1.1072 1.1047 1.1058 1.1048 1.1048 1.4281 1.4199 1.5269 1.1096 1.107 1.4169 1.4092 1.0946 1.4068 1.0965 1.4067 1.0935 1.427 1.4194 1.415 1.4073 1.0937 1.4052 1.0934 1.4167 1.0952 1.0938 -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 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 23 3 3 4 7 7 7 8 8 11 6 6 6 10 10 14 6 6 6 9 9 13 8 8 8 12 12 17 7 7 7 12 12 33 6 6 6 15 15 35 9 9 9 10 10 37 8 8 8 18 18 39 1 1 7 11 11 11 14 14 41 7 7 7 43 43 44 9 9 19 13 13 13 19 19 46 17 17 18 17 17 22 19 19 23 20 20 23 2 2 21 2 2 25 5 5 24 24 24 28 25 25 29 26 26 29 27 27 28 2 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 24 4 25 25 8 11 30 11 30 30 10 14 16 14 16 16 9 13 31 13 31 31 12 17 32 17 32 32 12 33 34 33 34 34 15 35 36 35 36 36 10 37 38 37 38 38 18 39 40 39 40 40 7 15 15 14 41 42 41 42 42 43 44 45 44 45 45 19 20 20 19 46 47 46 47 47 18 21 21 22 48 48 23 49 49 23 50 50 21 22 22 25 26 26 24 27 27 28 51 51 29 52 52 29 53 53 28 54 54 120.6603 123.8566 116.878 119.25 113.9436 103.3832 109.0275 110.5359 109.0135 110.8458 115.6 103.0282 110.4988 112.6205 108.7904 105.8047 113.6918 112.2718 107.6859 108.7396 106.1874 107.9318 109.3201 112.304 106.1993 115.1028 107.1619 106.1942 112.7413 108.0941 108.912 109.939 109.6143 107.3846 104.9834 112.0676 110.4821 112.1541 110.3349 106.8765 111.8572 111.5035 108.0078 110.0061 109.4754 105.7728 111.7902 111.3065 108.1659 109.4232 109.3583 106.6404 125.2336 125.4423 109.3193 105.258 112.313 114.484 107.9811 110.4762 106.2204 109.4313 112.8031 110.106 108.048 108.4113 107.9241 120.9883 120.5941 118.2711 113.5026 109.6713 109.7262 108.6996 109.4338 105.4927 122.0288 119.7428 118.2282 122.2012 119.563 118.2341 120.2888 119.8052 119.8934 118.395 121.9321 119.6649 121.6676 116.8931 121.0932 118.9747 122.6654 118.3528 122.5572 116.7837 120.6588 120.6166 118.9727 120.4084 120.3575 117.9184 121.7241 120.6781 119.2265 120.0951 119.3191 120.1141 120.5663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 23 23 3 3 4 4 8 8 8 11 11 11 30 30 30 7 7 7 11 11 11 30 30 30 7 7 7 8 8 8 30 30 30 6 6 6 14 14 14 16 16 16 6 6 10 10 16 16 6 6 6 10 10 10 14 14 14 6 6 6 13 13 13 31 31 31 6 6 6 9 9 9 31 31 31 8 8 8 17 17 17 32 32 32 8 8 12 12 32 32 7 7 7 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 8 8 8 39 39 39 40 40 40 1 1 1 7 7 7 9 9 20 20 9 9 19 19 13 13 46 46 47 47 17 17 18 18 17 17 48 48 19 19 49 49 20 20 50 50 2 2 26 26 2 2 25 25 5 5 24 24 24 24 51 51 25 25 52 52 26 26 53 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 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 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 23 23 24 24 25 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 19 19 19 19 20 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 21 22 25 26 24 27 24 27 10 14 16 10 14 16 10 14 16 9 13 31 9 13 31 9 13 31 15 35 36 15 35 36 15 35 36 12 33 34 12 33 34 12 33 34 1 15 1 15 1 15 43 44 45 43 44 45 43 44 45 12 17 32 12 17 32 12 17 32 18 39 40 18 39 40 18 39 40 10 37 38 10 37 38 10 37 38 19 20 19 20 19 20 9 37 38 9 37 38 9 37 38 14 41 42 14 41 42 14 41 42 19 46 47 19 46 47 19 46 47 11 41 42 11 41 42 18 21 18 21 22 48 22 48 17 21 17 21 17 21 23 49 23 49 23 50 23 50 2 22 2 22 2 21 2 21 5 27 5 27 28 51 28 51 29 52 29 52 29 53 29 53 28 54 28 54 27 54 27 57.5136 -129.1734 -161.3633 19.6172 153.8463 -25.9395 -27.5254 152.6888 38.4099 -84.8627 162.4961 158.4224 35.1498 -77.4914 -83.6094 153.1179 40.4767 -44.3789 -168.354 72.9734 -160.2778 75.7471 -42.9255 77.6481 -46.327 -164.9996 -36.6639 -158.6512 82.2821 85.653 -36.3343 -155.401 -153.3558 84.6569 -34.4097 -43.7434 -165.476 78.1513 74.3196 -47.413 -163.7857 -168.7159 69.5515 -46.8212 159.2947 -21.469 34.0635 -146.7002 -84.6614 94.5748 -64.1412 56.1698 176.7949 63.7721 -175.9169 -55.2918 -174.9929 -54.6819 65.9432 54.9245 -74.1058 170.2309 -179.2079 51.7619 -63.9014 -63.2939 167.6759 52.0126 63.6424 -59.0632 -175.9012 -63.0458 174.2486 57.4106 -177.8298 59.4646 -57.3734 -60.2937 176.0483 60.2453 67.1777 -56.4803 -172.2834 -174.9815 61.3605 -54.4425 -23.63 160.8444 -149.58 34.8944 92.0364 -83.4892 55.1066 179.6035 -64.5736 175.7896 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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 = 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 3.7585 4.4252 3.0349 6.5513 -219.2227 -163.5596 -165.8901 -24.3095 12.3209 0.9530 -36.3319 19.3312 17.0007 -24.3095 12.3209 0.9530 66.8383 30.6443 19.2045 7.3257 133.8841 127.2513 -21.9872 -23.5878 5.8218 14.3691 -19260.0903 -2113.2171 -1506.0682 -844.3529 200.6934 -130.7897 9.2101 -312.7205 27.7225 -2971.1908 -3072.3031 -627.4061 -3.6740 -127.8125 44.8175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.2610999999997 AuxInfo=1/0/N:16,29,28,27,26,18,22,13,20,11,15,12,10,21,19,23,17,9,8,6,25,24,14,7,5,1,3,4,2/E:(27,28)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,14.3,15.3,16.3,17.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:54O1OO1O1NCCCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s6;s9s10;s8;s1s7;s11s14;s7;s9;s13;s17s18;s17;s19;s20;s2s21s22;s2;s5s24;s24;s25;s26;s27s28;s6;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4070228 0.0696780 0.0672213 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= 320 320 320 320 320 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 25200 NPrTT= 128955 LenC2= 20292 LenP2D= 62336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.04D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 318 318 318 318 318 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1282.78526404047 -1282.88739414666 -0.102130106186 -1280.15832099205 2.729073154614 -1283.16656414900 -3.008243156958 -1282.68133958152 0.485224567482 -1283.36421653944 -0.682876957920 -1283.40272492704 -0.038508387594 -1283.41712869573 -0.014403768694 -1283.42573478467 -0.008606088940 -1283.42696584166 -0.001231056992 -1283.42701935460 -0.000053512935 -1283.42718307689 -0.000163722294 -1283.42715143491 0.000031641981 -1283.42718910381 -0.000037668896 -1283.42717528904 0.000013814769 -1283.42720699621 -0.000031707169 -1283.42721081669 -0.000003820482 -1283.42721083091 -0.000000014216 -1283.42721083182 -0.000000000916 -1283.42721083191 -0.000000000087 -1283.42721083198 -0.000000000074 -1283.42721083 21 1.278666487211e+03 -8.444584643954e+03 3.155613122263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 939524096 MDV= 939287139 LenX= 939287139 LenY= 939171098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47872564e+00 1.74101632e+00 1.19402453e+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 8 8 8 8 7 6 6 6 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 0.046382110 -0.013060269 -0.059831669 0.017648334 -0.005424515 -0.000761823 -0.097445918 0.009109576 0.005325225 0.041996069 -0.088566198 -0.011433097 0.033941609 0.060353298 0.004567888 -0.004539328 0.002622041 -0.000419477 -0.002578689 -0.004401766 0.000895870 0.003204939 -0.008374284 0.001925993 0.010357087 -0.011975293 0.003410992 -0.001753744 0.001924586 -0.010612026 -0.003311352 0.007421609 0.008120105 0.001113974 -0.008312350 -0.006004768 0.006330257 -0.003362646 0.007630441 -0.041023778 0.009714378 0.048814204 0.005955041 0.002589653 0.011271276 0.002280491 0.006829950 -0.001489931 0.004051843 0.000310373 0.001062692 0.000674003 0.004854131 0.011390526 -0.001843900 0.001751899 0.003062355 0.002053329 -0.002165831 -0.008300281 0.000026613 -0.002431384 -0.003310357 0.001316118 -0.002563485 -0.003369032 -0.009207826 -0.001148802 -0.002712050 -0.010039062 -0.003941432 0.000185036 0.002221102 0.023957236 0.001759020 0.006994517 -0.005027638 -0.000828313 -0.015291763 -0.012155340 -0.000819545 -0.000244999 0.013309447 0.000934548 0.000402629 0.012733315 0.000970023 0.002634099 -0.001492503 -0.000888645 -0.004692886 0.001862880 -0.001304427 0.002215676 0.006934459 -0.000539872 0.000127271 0.000741713 0.002663778 0.000454590 0.000210166 0.000971128 -0.000924674 -0.000978036 0.000968230 0.000536603 0.001570710 -0.000460038 0.002113654 0.000757693 -0.000077044 -0.000610789 0.000200651 0.001567196 -0.000832767 0.000310574 0.001010692 -0.000031134 -0.000325331 -0.001904536 0.000182739 -0.001679709 -0.002521300 0.001469739 0.000414124 -0.001905572 -0.006930644 -0.001180852 0.000657136 0.002682085 0.004808690 0.004532586 0.002654146 -0.000064425 -0.004476757 -0.000287552 -0.001305433 0.000349462 0.000751122 0.001644475 -0.001799147 -0.000147725 -0.000173060 -0.000789992 -0.002444913 0.001148810 0.004366722 -0.002870942 -0.000547444 -0.001738751 0.002110630 -0.000701015 -0.000133253 0.002836944 -0.001034503 -0.000057782 0.001567307 0.001439089 -0.000084240 -0.002232285 0.002868015 0.000160601 0.097445918 0.015292995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1283.45410929462 -1283.45443273391 -0.000323439288 -1283.45442678277 0.000005951138 -1283.45443521366 -0.000008430888 -1283.45442278640 0.000012427263 -1283.45440134348 0.000021442916 -1283.45437650518 0.000024838305 -1283.45440018786 -0.000023682678 -1283.45439911152 0.000001076331 -1283.45441494485 -0.000015833326 -1283.45441594831 -0.000001003460 -1283.45441594975 -0.000000001437 -1283.45441594993 -0.000000000179 -1283.45441594998 -0.000000000057 -1283.45441595 14 1.277159460672e+03 -8.361198933233e+03 3.114851456574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 939524096 MDV= 939287139 LenX= 939287139 LenY= 939171098 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.792260 -18.789459 -18.760562 -14.203979 -10.007527 -9.988068 -9.978599 -9.977446 -9.940254 -9.938952 -9.935147 -9.931148 -9.929333 -9.923491 -9.922536 -9.919624 -9.918006 -9.916338 -9.915552 -9.913443 -9.913221 -9.912822 -9.911302 -9.909085 -9.906288 -9.900119 -9.899317 -9.895471 -1.100446 -1.008221 -0.956079 -0.943549 -0.818512 -0.805775 -0.787654 -0.751076 -0.742342 -0.730179 -0.711582 -0.706504 -0.684479 -0.677049 -0.652994 -0.643856 -0.628493 -0.602443 -0.597294 -0.584708 -0.567087 -0.556774 -0.545688 -0.533484 -0.529408 -0.511300 -0.486422 -0.479215 -0.467538 -0.461360 -0.453392 -0.446940 -0.445045 -0.437303 -0.432900 -0.423662 -0.423294 -0.416006 -0.415291 -0.409503 -0.403284 -0.394582 -0.391946 -0.385462 -0.376462 -0.373045 -0.371005 -0.359621 -0.357845 -0.353849 -0.348213 -0.347096 -0.344401 -0.338010 -0.335171 -0.331692 -0.324117 -0.320465 -0.318117 -0.312869 -0.303113 -0.298024 -0.295749 -0.292290 -0.280574 -0.267259 -0.263408 -0.258707 -0.257612 -0.245991 -0.239652 -0.230673 -0.226072 -0.211193 -0.199689 -0.127952 -0.069771 -0.065435 -0.054799 -0.049989 -0.041895 0.032633 0.059258 0.062526 0.065393 0.069169 0.071562 0.081141 0.083216 0.095022 0.098994 0.102409 0.106581 0.108277 0.114423 0.115545 0.117182 0.122678 0.124898 0.126419 0.127957 0.131479 0.137723 0.140830 0.144185 0.153140 0.154896 0.159251 0.160727 0.165847 0.167919 0.170496 0.174869 0.176172 0.180683 0.183472 0.193080 0.195239 0.197072 0.202209 0.203223 0.210117 0.218432 0.221242 0.224454 0.225718 0.229244 0.234098 0.240696 0.244950 0.246472 0.250467 0.254282 0.259533 0.264674 0.268401 0.275875 0.282637 0.287846 0.294200 0.297300 0.299838 0.310193 0.313346 0.315436 0.321531 0.324433 0.333608 0.335564 0.340875 0.344295 0.348189 0.350634 0.352290 0.356409 0.357015 0.361201 0.368102 0.374981 0.377139 0.380867 0.383024 0.386062 0.389939 0.392103 0.398624 0.403126 0.407378 0.411182 0.416542 0.419715 0.430699 0.432203 0.435641 0.445417 0.453486 0.460220 0.464985 0.469934 0.476909 0.478193 0.483392 0.488838 0.497077 0.501434 0.508643 0.516214 0.527075 0.535679 0.541663 0.543643 0.551331 0.556002 0.563962 0.574138 0.580620 0.586487 0.595864 0.597480 0.605176 0.610909 0.617452 0.621049 0.628053 0.633588 0.648947 0.655957 0.664428 0.676235 0.689527 0.693854 0.711848 0.722765 0.728931 0.750894 0.778418 0.782815 0.798208 0.804862 0.818330 0.820306 0.823742 0.835533 0.854744 0.866422 0.873305 0.877381 0.900044 0.904199 0.908729 0.926339 0.937961 0.941714 0.953166 0.959383 0.964447 0.965384 0.976061 0.985752 0.995585 1.006376 1.027971 1.034254 1.043067 1.047348 1.056950 1.072537 1.092557 1.097424 1.109461 1.115110 1.118347 1.120468 1.130412 1.147915 1.153851 1.180512 1.190610 1.202419 1.210028 1.227395 1.234889 1.252827 1.263426 1.277633 1.283185 1.310890 1.321110 1.338916 1.357091 1.389046 1.415796 1.446943 1.450234 1.470144 1.497219 1.515618 1.529860 1.572728 1.722250 1.725514 1.816154 22.242903 22.327100 22.432627 22.510543 22.515799 22.551884 22.556705 22.574875 22.585123 22.602471 22.625483 22.630535 22.641804 22.649107 22.657255 22.682967 22.692332 22.697331 22.706018 22.725736 22.728315 22.735916 22.742615 22.795855 31.343463 41.459752 41.547384 41.556559 41.567423 29.114840 29.116656 29.117044 29.116635 22.047165 15.956536 15.955417 15.956028 15.953740 15.955841 15.954279 15.954204 15.955650 15.954367 15.953999 15.957322 15.952667 15.953813 15.953990 15.957309 15.957656 15.957465 15.956589 15.955846 15.957327 15.957100 15.956034 15.956936 15.956649 2.490760 2.553722 2.649841 2.821624 1.605049 1.416215 1.432906 1.481346 1.788675 1.375794 1.701424 1.463907 1.665480 1.568122 1.508959 1.934570 1.513797 1.548971 1.524994 1.443145 1.427072 1.515075 1.742986 1.395579 1.404611 1.542505 1.420183 2.053793 1.588259 1.346886 1.449298 1.687074 1.405485 1.104949 1.132484 2.156656 1.026279 1.519257 1.306883 1.189126 1.241911 1.447780 1.171310 1.261468 1.301604 1.426895 1.293959 1.176829 1.343883 1.444642 1.434213 1.324922 1.285392 1.321605 1.470813 1.238705 1.519264 1.413037 1.436489 1.438557 1.352315 1.437243 1.487803 1.384576 1.402509 1.424363 1.376975 1.483305 2.414679 2.223651 1.522989 1.326672 2.435766 1.745269 2.215489 2.503333 1.981215 1.481110 1.609569 1.616901 1.649118 2.445254 1.392422 1.115393 1.365965 1.223842 1.738987 1.912640 1.379843 1.624719 1.395618 1.797426 1.479449 1.258148 1.301005 1.262446 1.235653 1.235182 1.271033 1.245648 1.355400 1.273126 1.444938 1.484791 1.247330 1.238211 1.177413 1.316480 1.335193 1.868352 1.369298 1.663003 1.475679 1.347928 1.385601 1.572854 2.164057 1.642807 1.474066 1.207933 1.474655 1.430082 1.476084 1.586917 1.498274 1.643916 1.401055 1.483964 1.693221 1.417758 1.598265 1.464134 1.668747 1.457339 1.407115 1.583643 1.515683 1.537834 1.504496 1.537562 1.526513 1.580668 1.851506 1.493552 1.630461 1.694642 2.068331 2.012200 1.707726 1.732379 1.833347 1.784673 1.703450 1.934186 1.806400 1.624779 1.889277 2.152362 1.915526 1.829750 1.969297 1.953055 1.953472 2.165457 1.900642 2.034711 2.291579 1.843710 1.753500 2.160383 1.979906 2.381828 2.123691 2.026954 2.045155 2.150294 1.963180 2.011213 2.167544 2.036621 1.964273 2.239160 2.056407 2.307874 2.111722 2.338413 2.397993 2.595398 2.190579 2.151060 2.099916 2.055701 2.244790 2.152528 2.136650 2.246500 3.087239 1.950497 2.127344 2.049856 2.668573 2.843511 2.319415 1.986000 2.144421 2.445012 2.347418 2.136602 2.737998 2.340968 2.025723 2.177678 1.924626 2.318848 2.274392 2.307994 2.366565 2.232917 2.346425 2.357203 2.281737 2.283890 2.465670 2.507793 2.603433 2.604698 2.889342 2.772158 2.822064 2.875307 2.796590 3.000719 2.803736 2.918091 3.022768 2.888971 2.838919 2.921136 2.882692 2.943378 2.907275 2.857705 2.946505 2.915202 2.859967 2.821286 2.981235 2.955220 2.885781 2.732498 2.916787 2.776265 2.638566 2.795990 2.703896 2.756061 2.725566 2.792308 2.748135 2.795727 2.950398 2.950447 3.198329 2.779197 2.751050 2.839440 2.977702 3.070308 3.257685 3.183061 3.146199 3.061791 2.954715 2.953879 2.960546 3.031780 3.050329 3.061431 4.917319 5.313078 5.164808 5.504889 57.409740 57.408355 57.417797 57.408695 57.415270 57.405709 57.406369 57.400165 57.409245 57.409777 57.407868 57.396230 57.401998 57.404253 57.395178 57.379147 57.392062 57.401434 57.391982 57.396947 57.391792 57.393094 57.382892 57.386803 80.066581 105.851459 105.839888 105.842139 105.839867 1.277159460672D+03 PT24361.700S Sun Mar 4 01:18:21 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13244 0.85920 0.97582 0.82714 1.24401 0.96715 1.19820 0.32188 0.32936 0.28891 1.13227 0.85931 0.94429 0.91004 1.04925 1.11843 1.29265 0.21218 0.28568 0.44982 1.13259 0.85895 0.97961 0.90716 0.92229 1.36845 1.06274 0.17199 0.43366 0.36505 1.13261 0.85888 0.98545 0.90507 1.27487 1.04166 1.03067 0.34132 0.23343 0.34753 1.15948 0.83053 0.89987 0.55522 0.98622 1.01124 0.99313 0.09107 0.15208 0.29368 1.17432 0.81395 0.71524 0.63885 0.89490 0.87489 0.85039 0.17301 0.06545 -0.00319 1.17431 0.81385 0.72173 0.52631 0.85959 0.86757 0.87438 -0.00408 -0.06291 -0.05254 1.17431 0.81400 0.71625 0.62326 0.89050 0.86479 0.86594 0.14310 0.01957 0.00834 1.17426 0.81399 0.71493 0.63187 0.85996 0.90072 0.88110 0.01736 0.13628 0.06366 1.17425 0.81413 0.71831 0.67213 0.92192 0.86302 0.89246 0.19778 0.06514 0.17130 1.17426 0.81416 0.72102 0.63963 0.84671 0.92207 0.90079 0.07350 0.24417 0.18193 1.17425 0.81414 0.71913 0.66398 0.90748 0.88170 0.88309 0.22560 0.11407 0.11367 1.17426 0.81413 0.71839 0.66531 0.86351 0.91483 0.89176 0.09388 0.22831 0.14959 1.17465 0.81368 0.79568 0.35057 0.91835 0.65249 0.89320 0.09572 0.17299 0.08091 1.17422 0.81417 0.72522 0.62230 0.90091 0.92625 0.87182 0.13917 0.26469 0.10589 1.17422 0.81419 0.72451 0.72307 0.92512 0.86777 0.92983 0.24851 0.14446 0.24179 1.17433 0.81372 0.74977 0.44894 0.91102 0.79028 0.90836 -0.06074 0.14115 -0.15115 1.17421 0.81416 0.72023 0.65964 0.88943 0.91523 0.88801 0.15058 0.21575 0.16633 1.17434 0.81375 0.75158 0.42704 0.91692 0.78317 0.90201 -0.14711 0.16058 -0.08428 1.17433 0.81395 0.75021 0.54949 0.92515 0.78519 0.92676 0.05220 0.24243 0.14464 1.17427 0.81392 0.74445 0.56465 0.93283 0.81458 0.91264 0.13460 0.25432 0.20872 1.17431 0.81402 0.74773 0.56893 0.92996 0.79587 0.91983 0.10267 0.22432 0.17747 1.17440 0.81390 0.77168 0.33209 0.73385 0.86342 0.95943 -0.06613 0.18328 -0.12001 1.17441 0.81390 0.78089 0.27418 0.91484 0.83198 0.80870 -0.08546 0.04693 0.18401 1.17426 0.81388 0.75629 0.39049 0.89654 0.83796 0.87808 -0.08560 -0.05172 0.23122 1.17428 0.81410 0.75130 0.50032 0.95459 0.90102 0.80158 0.15946 0.00248 0.25553 1.17438 0.81402 0.75742 0.55045 0.96902 0.91198 0.73764 0.15769 0.04671 0.21415 1.17442 0.81407 0.75895 0.53572 0.92972 0.94306 0.73572 -0.00336 0.10480 0.23067 1.17434 0.81416 0.75237 0.52353 0.91751 0.93957 0.77813 -0.01796 0.09508 0.24393 0.51935 0.22140 0.51556 0.25988 0.50876 0.26958 0.50911 0.26055 0.51379 0.26364 0.51706 0.25634 0.51712 0.25289 0.51711 0.28444 0.51386 0.25779 0.51601 0.26929 0.51437 0.25952 0.50721 0.24123 0.50793 0.23476 0.51384 0.25833 0.51661 0.25626 0.51228 0.24744 0.51205 0.25918 0.51086 0.25448 0.51872 0.24144 0.51635 0.20418 0.51324 0.21868 0.51243 0.21181 0.50549 0.20912 0.51633 0.24718 0.51664 0.24170 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O N C C C 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 -0.144104 -0.253934 -0.202492 -0.151498 0.027486 -0.197817 0.281788 -0.120055 -0.194133 -0.490451 -0.518244 -0.497095 -0.513978 0.051767 -0.544648 -0.793463 0.274339 -0.593588 0.301987 -0.364362 -0.554995 -0.455114 0.354094 0.255610 0.158604 -0.314664 -0.333449 -0.223778 -0.220649 0.259259 0.224556 0.221658 0.230340 0.222571 0.226604 0.229988 0.198456 0.228349 0.214707 0.226111 0.251560 0.257310 0.227827 0.227122 0.240280 0.228770 0.234660 0.239838 0.279476 0.268084 0.275764 0.285391 0.236498 0.241656 0.00000 -10.00753 -9.98807 -9.97860 -9.97745 -9.94025 -9.93895 -9.93515 -9.93115 -9.92933 -9.92349 -9.92254 -9.91962 -9.91801 -9.91634 -9.91555 -9.91344 -9.91322 -9.91282 -9.91130 -9.90909 -9.90629 -9.90012 -9.89932 -9.89547 -1.10045 -1.00822 -0.95608 -0.94355 -0.81851 -0.80578 -0.78765 -0.75108 -0.74234 -0.73018 -0.71158 -0.70650 -0.68448 -0.67705 -0.65299 -0.64386 -0.62849 -0.60244 -0.59729 -0.58471 -0.56709 -0.55677 -0.54569 -0.53348 -0.52941 -0.51130 -0.48642 -0.47922 -0.46754 -0.46136 -0.45339 -0.44694 -0.44504 -0.43730 -0.43290 -0.42366 -0.42329 -0.41601 -0.41529 -0.40950 -0.40328 -0.39458 -0.39195 -0.38546 -0.37646 -0.37304 -0.37100 -0.35962 -0.35785 -0.35385 -0.34821 -0.34710 -0.34440 -0.33801 -0.33517 -0.33169 -0.32412 -0.32046 -0.31812 -0.31287 -0.30311 -0.29802 -0.29575 -0.29229 -0.28057 -0.26726 -0.26341 -0.25871 -0.25761 -0.24599 -0.23965 -0.23067 -0.22607 -0.21119 -0.19969 -0.12795 -0.06977 -0.06543 -0.05480 -0.04999 -0.04189 0.03263 0.05926 0.06253 0.06539 0.06917 0.07156 0.08114 0.08322 0.09502 0.09899 0.10241 0.10658 0.10828 0.11442 0.11555 0.11718 0.12268 0.12490 0.12642 0.12796 0.13148 0.13772 0.14083 0.14419 0.15314 0.15490 0.15925 0.16073 0.16585 0.16792 0.17050 0.17487 0.17617 0.18068 0.18347 0.19308 0.19524 0.19707 0.20221 0.20322 0.21012 0.21843 0.22124 0.22445 0.22572 0.22924 0.23410 0.24070 0.24495 0.24647 0.25047 0.25428 0.25953 0.26467 0.26840 0.27587 0.28264 0.28785 0.29420 0.29730 0.29984 0.31019 0.31335 0.31544 0.32153 0.32443 0.33361 0.33556 0.34088 0.34429 0.34819 0.35063 0.35229 0.35641 0.35701 0.36120 0.36810 0.37498 0.37714 0.38087 0.38302 0.38606 0.38994 0.39210 0.39862 0.40313 0.40738 0.41118 0.41654 0.41971 0.43070 0.43220 0.43564 0.44542 0.45349 0.46022 0.46498 0.46993 0.47691 0.47819 0.48339 0.48884 0.49708 0.50143 0.50864 0.51621 0.52707 0.53568 0.54166 0.54364 0.55133 0.55600 0.56396 0.57414 0.58062 0.58649 0.59586 0.59748 0.60518 0.61091 0.61745 0.62105 0.62805 0.63359 0.64895 0.65596 0.66443 0.67623 0.68953 0.69385 0.71185 0.72277 0.72893 0.75089 0.77842 0.78281 0.79821 0.80486 0.81833 0.82031 0.82374 0.83553 0.85474 0.86642 0.87330 0.87738 0.90004 0.90420 0.90873 0.92634 0.93796 0.94171 0.95317 0.95938 0.96445 0.96538 0.97606 0.98575 0.99559 1.00638 1.02797 1.03425 1.04307 1.04735 1.05695 1.07254 1.09256 1.09742 1.10946 1.11511 1.11835 1.12047 1.13041 1.14791 1.15385 1.18051 1.19061 1.20242 1.21003 1.22739 1.23489 1.25283 1.26343 1.27763 1.28318 1.31089 1.32111 1.33892 1.35709 1.38905 1.41580 1.44694 1.45023 1.47014 1.49722 1.51562 1.52986 1.57273 1.72225 1.72551 1.81615 22.24290 22.32710 22.43263 22.51054 22.51580 22.55188 22.55671 22.57488 22.58512 22.60247 22.62548 22.63054 22.64180 22.64911 22.65726 22.68297 22.69233 22.69733 22.70602 22.72574 22.72832 22.73592 22.74261 22.79586 31.34346 41.45975 41.54738 41.55656 41.56742 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 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43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13253 0.85913 0.97838 0.85298 1.21150 0.96372 1.19436 0.32743 0.34133 0.32625 1.13228 0.85936 0.94209 0.91261 1.03218 1.12522 1.28923 0.21164 0.31412 0.44582 1.13277 0.85883 0.99024 0.93206 0.93212 1.32618 1.02612 0.24255 0.44626 0.33037 1.13279 0.85878 0.99497 0.92863 1.23266 1.04398 1.00222 0.38782 0.28089 0.31343 1.15966 0.83049 0.89292 0.65175 0.96566 0.98604 0.95705 0.16279 0.17071 0.21291 1.17434 0.81397 0.71514 0.64779 0.89512 0.87032 0.84410 0.17070 0.07116 -0.00082 1.17435 0.81386 0.72085 0.54329 0.85242 0.85911 0.87164 -0.00123 -0.05164 -0.04580 1.17432 0.81401 0.71589 0.62775 0.89156 0.86093 0.86169 0.12794 0.02571 0.01051 1.17429 0.81399 0.71512 0.64262 0.84850 0.90333 0.87673 0.03016 0.12432 0.06890 1.17426 0.81414 0.71915 0.67174 0.92417 0.85800 0.88725 0.19315 0.06873 0.16441 1.17429 0.81417 0.72056 0.65151 0.83881 0.91693 0.90177 0.07548 0.21646 0.19363 1.17427 0.81415 0.71917 0.66838 0.90266 0.87897 0.88271 0.20684 0.12106 0.11600 1.17428 0.81415 0.71859 0.67091 0.85852 0.91297 0.89032 0.09160 0.21573 0.15629 1.17474 0.81370 0.79537 0.38091 0.90013 0.63765 0.88215 0.08532 0.18318 0.07363 1.17425 0.81418 0.72471 0.63325 0.89765 0.92227 0.86276 0.14193 0.25713 0.10969 1.17426 0.81421 0.72353 0.73011 0.92244 0.85649 0.92234 0.24322 0.14471 0.23496 1.17438 0.81375 0.74831 0.48169 0.90023 0.78488 0.89763 -0.05913 0.13522 -0.14787 1.17424 0.81416 0.72027 0.66769 0.88763 0.91370 0.87976 0.15946 0.20728 0.16304 1.17439 0.81378 0.74998 0.45956 0.90735 0.78065 0.89023 -0.15740 0.15924 -0.07579 1.17436 0.81399 0.75012 0.56051 0.91690 0.78570 0.91878 0.06353 0.24558 0.14300 1.17430 0.81394 0.74391 0.57407 0.92564 0.81336 0.90328 0.13597 0.25597 0.20053 1.17434 0.81404 0.74785 0.57771 0.91989 0.79586 0.91411 0.08744 0.22420 0.17820 1.17443 0.81396 0.77009 0.34510 0.72586 0.86184 0.94980 -0.06280 0.18441 -0.09554 1.17444 0.81395 0.77680 0.30232 0.89710 0.82816 0.80727 -0.08008 0.05444 0.17223 1.17432 0.81391 0.75842 0.39824 0.88544 0.82627 0.87679 -0.09508 -0.07605 0.20906 1.17432 0.81411 0.75149 0.52071 0.94764 0.89272 0.79550 0.16411 0.00151 0.25559 1.17440 0.81402 0.75802 0.56021 0.95940 0.90521 0.74535 0.15565 0.03780 0.21273 1.17444 0.81410 0.75895 0.54054 0.91754 0.93638 0.74071 0.00350 0.10907 0.22450 1.17438 0.81418 0.75279 0.53612 0.90948 0.93156 0.77572 -0.00013 0.09558 0.24011 0.52066 0.22332 0.51902 0.25607 0.51343 0.26367 0.51015 0.26080 0.51380 0.26862 0.51568 0.26217 0.51589 0.25799 0.51686 0.28455 0.51371 0.26139 0.51559 0.27145 0.51395 0.26532 0.50640 0.24445 0.50752 0.23459 0.50980 0.26819 0.51266 0.26317 0.50914 0.25184 0.51282 0.25790 0.51249 0.25327 0.51738 0.24513 0.51299 0.21697 0.51087 0.22369 0.51081 0.21497 0.50685 0.21000 0.51448 0.24915 0.51383 0.24420 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O N C C C 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 -0.187612 -0.264545 -0.217510 -0.176168 0.010001 -0.201823 0.263144 -0.110318 -0.197958 -0.475021 -0.503591 -0.484208 -0.503353 0.073222 -0.537822 -0.766255 0.270906 -0.587234 0.298018 -0.372453 -0.540972 -0.433648 0.332856 0.253367 0.228680 -0.317718 -0.322789 -0.219739 -0.229791 0.256017 0.224908 0.222894 0.229054 0.217581 0.222149 0.226118 0.198588 0.224899 0.212957 0.220728 0.249145 0.257890 0.222018 0.224169 0.239023 0.229284 0.234235 0.237484 0.270043 0.265438 0.274227 0.283152 0.236366 0.241968 0.00000 1.37580802e+00 1.93962941e+00 1.11104725e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4970 4.9300 2.8240 6.6715 -223.3114 -163.0339 -167.0722 -26.6289 13.8137 0.6616 -38.8389 21.4386 17.4003 -26.6289 13.8137 0.6616 18.7231 34.0061 14.8840 10.8857 165.7689 106.2901 -1.2184 -18.8773 7.1168 9.0086 -20288.5968 -2086.3086 -1530.8160 -988.5373 513.6477 -161.8799 -42.9238 -240.8969 -29.1650 -3106.3356 -3242.4223 -630.4819 5.2077 -121.0021 27.8011 0 -1283.4544159 9.921E-9 1.746E-5 -28.8757717,15.9390805,12.9366912,-19.7979649,10.2701157,0.4919 C01 [X(C24H25N1O4)] 1.375808 1.9396294 1.1110472 @ 0.000018684 0.000000535 -0.000028631 0.000016812 -0.000025166 0.000003649 0.000055831 0.000004379 -0.000034277 0.000018702 0.000012149 0.000005656 -0.000077759 -0.000047204 0.000044835 -0.000002311 0.000000311 0.000006722 0.000014437 -0.000005836 0.000024567 0.000002343 0.000003531 0.000008892 -0.000004892 -0.000009878 -0.000010790 -0.000014353 -0.000005313 -0.000017470 -0.000009363 -0.000021025 -0.000005671 -0.000001170 0.000007679 -0.000001999 0.000003490 0.000000802 -0.000010567 -0.000030743 0.000004137 0.000023927 0.000011361 0.000040715 -0.000015651 -0.000011056 0.000001000 -0.000005561 0.000008414 0.000002032 0.000024132 -0.000002166 0.000008737 0.000011060 0.000020467 -0.000001168 -0.000013777 -0.000019037 -0.000005113 -0.000013196 -0.000005976 -0.000004655 -0.000010073 0.000029788 -0.000007938 -0.000003798 -0.000040202 0.000013271 0.000005802 0.000021875 0.000033173 -0.000002170 -0.000020628 0.000062555 0.000003538 0.000005558 -0.000058259 -0.000003405 0.000006446 -0.000071581 0.000004095 -0.000039526 0.000027925 0.000018438 0.000036578 0.000032347 -0.000007928 0.000003664 -0.000000725 -0.000001025 -0.000003650 -0.000001400 -0.000005018 0.000002589 0.000002860 -0.000000702 0.000002249 0.000002953 -0.000001924 -0.000000265 -0.000000459 0.000002176 0.000004917 0.000006933 0.000001258 0.000000327 0.000003333 -0.000003540 -0.000004304 0.000003198 -0.000006475 0.000000216 -0.000001028 0.000001013 0.000000942 -0.000000069 0.000000044 0.000002888 -0.000001405 0.000000930 -0.000003907 -0.000012056 -0.000002875 0.000002437 -0.000010509 0.000003873 -0.000001704 0.000000727 0.000000070 0.000000257 0.000008711 -0.000001086 0.000005208 -0.000000164 -0.000004379 -0.000000842 -0.000001040 0.000000747 0.000002943 -0.000007548 -0.000002847 0.000005726 0.000000449 -0.000003713 0.000000430 0.000003461 0.000005906 -0.000004714 0.000001147 -0.000000688 -0.000001041 0.000007872 0.000003155 -0.000001968 0.000009676 0.000004941 0.000003576 -0.000002447 0.000002335 -0.000007580 -0.000004612 0.000007475 366.2610999999997 AuxInfo=1/0/N:16,29,28,27,26,18,22,13,20,11,15,12,10,21,19,23,17,9,8,6,25,24,14,7,5,1,3,4,2/E:(27,28)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,14.3,15.3,16.3,17.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:54O1OO1O1NCCCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s6;s9s10;s8;s1s7;s11s14;s7;s9;s13;s17s18;s17;s19;s20;s2s21s22;s2;s5s24;s24;s25;s26;s27s28;s6;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000266431 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C24H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.2610999999997 0 1 AuxInfo=1/0/N:16,29,28,27,26,18,22,13,20,11,15,12,10,21,19,23,17,9,8,6,25,24,14,7,5,1,3,4,2/E:(27,28)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,14.3,15.3,16.3,17.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:54O1OO1O1NCCCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s6;s9s10;s8;s1s7;s11s14;s7;s9;s13;s17s18;s17;s19;s20;s2s21s22;s2;s5s24;s24;s25;s26;s27s28;s6;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3733.inp" -scrdir="/scratch/" chk=000266431-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266431 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 16 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000077 0.099011 0.023399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.194271e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2685.7336246149 340 796 340 104 104 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 54 54 54 1.00e+00 60 F C24H25NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.2610999999997 AuxInfo=1/0/N:16,29,28,27,26,18,22,13,20,11,15,12,10,21,19,23,17,9,8,6,25,24,14,7,5,1,3,4,2/E:(27,28)/CRV:2.3,3.3,4.3,5.3,7.3,9.3,14.3,15.3,16.3,17.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:54O1OO1O1NCCCCCCCCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s8;s7;s6;s9s10;s8;s1s7;s11s14;s7;s9;s13;s17s18;s17;s19;s20;s2s21s22;s2;s5s24;s24;s25;s26;s27s28;s6;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s18;s18;s20;s21;s22;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4070228 0.0696780 0.0672213 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= 25200 NPrTT= 128955 LenC2= 20292 LenP2D= 62336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.04D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 317 317 317 317 317 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1282.80677188170 -1282.90899785741 -0.102225975712 -1280.22586702162 2.683130835792 -1283.12666559137 -2.900798569748 -1282.33128135784 0.795384233526 -1283.38023744396 -1.048956086125 -1283.43295832210 -0.052720878137 -1283.44993671442 -0.016978392318 -1283.45313800802 -0.003201293602 -1283.45401635676 -0.000878348741 -1283.45408207474 -0.000065717978 -1283.45433594438 -0.000253869636 -1283.45432188786 0.000014056513 -1283.45434204841 -0.000020160543 -1283.45431632422 0.000025724181 -1283.45435401539 -0.000037691167 -1283.45435655522 -0.000002539827 -1283.45435658918 -0.000000033966 -1283.45435659130 -0.000000002115 -1283.45435659159 -0.000000000287 -1283.45435659162 -0.000000000039 -1283.45435659 21 1.277159691767e+03 -8.361199214000e+03 3.114851541027e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370102 IEndB= 370102 NGot= 939524096 MDV= 939286575 LenX= 939286575 LenY= 939170534 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523212 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= 680000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 7.09D+02 1.22D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 5.78D+02 1.01D+01. 162 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 1.49D+00 1.18D-01. 162 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 1.74D-03 3.39D-03. 103 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 2.54D-07 4.07D-05. 13 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 2.99D-11 5.25D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 8.05D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 767 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.223 -14.094 250.748 -9.230 14.683 210.709 630.769 -49.594 509.245 -56.715 70.544 412.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12774S Sun Mar 4 02:11:53 2018 -18.82347 -18.79226 -18.78946 -18.76055 -14.20398 -10.00753 -9.98806 -9.97860 -9.97744 -9.94025 -9.93895 -9.93514 -9.93115 -9.92932 -9.92350 -9.92252 -9.91962 -9.91800 -9.91634 -9.91556 -9.91344 -9.91321 -9.91282 -9.91131 -9.90909 -9.90629 -9.90011 -9.89932 -9.89548 -1.10045 -1.00822 -0.95607 -0.94355 -0.81851 -0.80577 -0.78765 -0.75107 -0.74234 -0.73018 -0.71158 -0.70650 -0.68448 -0.67705 -0.65300 -0.64386 -0.62849 -0.60244 -0.59729 -0.58471 -0.56709 -0.55677 -0.54569 -0.53349 -0.52941 -0.51130 -0.48642 -0.47921 -0.46754 -0.46136 -0.45339 -0.44694 -0.44504 -0.43731 -0.43290 -0.42366 -0.42329 -0.41600 -0.41529 -0.40950 -0.40328 -0.39458 -0.39195 -0.38546 -0.37646 -0.37304 -0.37101 -0.35962 -0.35784 -0.35385 -0.34821 -0.34709 -0.34440 -0.33801 -0.33517 -0.33169 -0.32412 -0.32047 -0.31812 -0.31287 -0.30311 -0.29803 -0.29575 -0.29229 -0.28058 -0.26726 -0.26341 -0.25871 -0.25761 -0.24599 -0.23965 -0.23067 -0.22607 -0.21119 -0.19969 -0.12795 -0.06976 -0.06544 -0.05480 -0.04999 -0.04190 0.03263 0.05926 0.06253 0.06540 0.06916 0.07156 0.08114 0.08322 0.09502 0.09899 0.10241 0.10658 0.10827 0.11442 0.11555 0.11718 0.12267 0.12489 0.12642 0.12795 0.13147 0.13772 0.14082 0.14418 0.15312 0.15489 0.15925 0.16072 0.16585 0.16792 0.17050 0.17486 0.17616 0.18069 0.18346 0.19308 0.19523 0.19707 0.20220 0.20322 0.21011 0.21842 0.22125 0.22446 0.22569 0.22924 0.23410 0.24070 0.24495 0.24647 0.25044 0.25428 0.25952 0.26464 0.26839 0.27588 0.28263 0.28784 0.29418 0.29731 0.29982 0.31018 0.31333 0.31543 0.32152 0.32443 0.33361 0.33556 0.34088 0.34429 0.34818 0.35064 0.35228 0.35641 0.35701 0.36118 0.36811 0.37499 0.37715 0.38086 0.38302 0.38606 0.38994 0.39212 0.39862 0.40313 0.40735 0.41117 0.41653 0.41972 0.43070 0.43220 0.43563 0.44542 0.45346 0.46023 0.46498 0.46993 0.47691 0.47820 0.48339 0.48885 0.49708 0.50144 0.50865 0.51623 0.52709 0.53569 0.54167 0.54365 0.55138 0.55600 0.56398 0.57414 0.58063 0.58649 0.59587 0.59749 0.60518 0.61091 0.61745 0.62106 0.62806 0.63362 0.64895 0.65596 0.66443 0.67624 0.68953 0.69384 0.71187 0.72274 0.72894 0.75089 0.77842 0.78280 0.79817 0.80488 0.81831 0.82030 0.82374 0.83555 0.85477 0.86642 0.87331 0.87737 0.90005 0.90421 0.90873 0.92634 0.93796 0.94169 0.95316 0.95936 0.96445 0.96538 0.97605 0.98575 0.99557 1.00638 1.02794 1.03424 1.04307 1.04734 1.05694 1.07254 1.09254 1.09742 1.10944 1.11508 1.11833 1.12046 1.13040 1.14792 1.15384 1.18051 1.19062 1.20240 1.21002 1.22740 1.23489 1.25280 1.26342 1.27763 1.28319 1.31089 1.32112 1.33892 1.35711 1.38905 1.41579 1.44694 1.45023 1.47014 1.49725 1.51561 1.52989 1.57271 1.72225 1.72552 1.81615 22.24291 22.32710 22.43263 22.51054 22.51580 22.55189 22.55671 22.57488 22.58512 22.60247 22.62549 22.63054 22.64180 22.64911 22.65726 22.68296 22.69233 22.69733 22.70602 22.72574 22.72832 22.73592 22.74262 22.79586 31.34346 41.45975 41.54738 41.55657 41.56743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O N C C C 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 -0.187673 -0.264492 -0.217536 -0.176147 0.010028 -0.201766 0.263298 -0.110602 -0.197646 -0.475425 -0.503689 -0.484138 -0.503277 0.073399 -0.537976 -0.766223 0.270341 -0.587567 0.298479 -0.372238 -0.540900 -0.433550 0.332679 0.253465 0.228685 -0.317872 -0.322823 -0.219680 -0.229849 0.256025 0.224941 0.222884 0.229095 0.217714 0.222184 0.226168 0.198566 0.224882 0.212981 0.220765 0.249169 0.257946 0.222000 0.224173 0.239003 0.229296 0.234243 0.237463 0.270025 0.265396 0.274296 0.283152 0.236345 0.241986 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.187673 -0.264492 -0.217536 -0.176147 0.010028 0.054259 0.263298 0.114339 0.025237 -0.028617 -0.055337 -0.060690 -0.069532 0.073399 -0.030861 -0.081046 0.270341 -0.124028 0.298479 -0.134775 -0.270875 -0.168155 0.332679 0.253465 0.228685 -0.043576 -0.039671 0.016665 0.012136 0.00000 1.42289348e+00 2.07046332e+00 7.60309914e-01 3.76222760e+02 -1.40939509e+01 2.50747898e+02 -9.22975563e+00 1.46830048e+01 2.10709221e+02 -15.8472 -6.5117 -0.0009 0.0002 0.0004 1.5727 5.5189 20.1619 22.1389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.1090 19.9850 21.9003 40.1102 51.7904 53.6844 77.0029 92.1722 120.1390 129.3810 153.6359 161.7804 199.5274 210.3244 219.1286 232.8820 260.8684 278.0736 281.2227 290.4282 301.1226 323.6510 330.1024 351.8490 376.4940 394.5708 415.3718 421.2807 434.4040 456.6941 463.0053 480.8806 500.7368 506.4047 528.6239 534.6307 549.8211 555.4273 582.8197 596.5674 631.4648 636.5525 651.8785 659.1428 675.4176 691.8455 705.4416 711.5407 732.6077 760.5431 768.2212 772.4991 804.3527 821.8667 830.7191 835.4633 847.9280 857.2351 865.1523 889.0007 897.3563 906.6500 922.4693 939.7705 954.0576 960.7552 963.1962 972.4395 986.9059 989.7676 1001.2699 1026.1561 1031.2102 1037.8164 1049.8028 1057.6176 1065.8363 1073.8152 1095.7980 1106.7759 1119.5648 1133.7316 1137.2846 1143.0590 1154.0856 1162.3868 1169.2203 1172.2581 1183.4086 1190.7516 1205.2181 1212.4089 1219.6756 1231.2807 1239.7997 1246.8234 1260.3482 1264.9934 1267.1238 1271.0237 1276.2792 1294.4375 1304.2444 1309.6878 1325.1940 1334.9131 1345.7758 1350.2510 1358.3331 1364.4231 1367.3324 1371.0060 1381.9248 1387.4863 1410.5502 1431.1284 1437.2960 1449.4636 1461.1392 1463.7335 1468.5035 1472.4115 1474.6812 1481.9849 1489.4990 1490.7522 1578.2350 1591.3258 1601.7673 1611.0572 1650.4068 2931.0149 2954.8626 2964.6561 2976.3858 2983.3417 2984.5962 2989.0214 3000.0597 3006.0983 3019.6991 3021.2824 3038.4944 3039.4046 3045.2006 3056.5524 3071.8398 3076.1074 3081.7921 3130.2843 3143.0485 3144.1064 3162.5623 3172.1342 3173.9974 3185.9369 5.5291 6.2734 6.3849 9.9607 6.4305 4.4468 6.3407 4.3907 3.5538 3.3944 4.6447 5.2806 2.9401 1.8126 1.8002 2.6287 4.9903 2.9091 2.4545 3.2103 3.6159 3.2318 3.5816 4.3263 5.2648 2.8952 3.9678 4.1524 2.8438 4.2625 3.0518 4.8313 3.8437 3.8569 3.2979 4.7331 4.8391 2.8525 4.1877 3.7418 3.9460 4.8088 4.9632 4.0653 4.2051 3.9210 3.0450 4.1198 3.9480 2.9458 6.1807 1.4327 1.8457 5.0552 1.9781 1.6779 2.3730 2.1377 1.4373 2.4511 1.5645 3.4624 2.1774 2.2854 1.8733 1.3690 1.5439 2.0090 1.3315 1.8442 1.7186 2.0413 2.1578 2.5519 2.3040 2.6719 3.4845 2.0756 1.8953 1.7749 1.5698 1.6437 1.7938 1.7179 1.6701 1.3711 1.6908 1.1024 1.6334 1.5327 5.4079 2.8609 1.3251 2.8123 1.8985 2.0689 1.5303 1.6478 1.4733 1.4397 1.6279 1.4679 1.4461 1.5649 1.4089 1.5142 1.4765 1.4725 1.4303 8.0940 1.8677 2.9624 1.2317 7.2101 3.7242 1.0770 2.6603 1.0844 1.2359 2.1686 1.0681 1.0970 1.0631 1.2583 1.0862 1.7646 7.2158 7.5234 6.6731 6.7061 11.6552 1.0811 1.0809 1.0646 1.0350 1.0599 1.0648 1.0658 1.0620 1.0758 1.0908 1.0748 1.0965 1.1018 1.1021 1.0981 1.1012 1.1006 1.1000 1.0916 1.0870 1.0882 1.0902 1.0951 1.0961 1.0987 0.0001 0.0015 0.0018 0.0094 0.0102 0.0076 0.0222 0.0220 0.0302 0.0335 0.0646 0.0814 0.0690 0.0472 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