Gaussian 09 GINC-KIMIK2028 CBGUSER 000191636 EM64L-G09RevD.01 20-Oct-2017 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 306.2075999999998 0 1 AuxInfo=1/0/N:24,22,20,16,14,19,18,12,17,21,8,7,13,9,10,6,15,11,23,5,2,1,3,4/CRV:17.3,18.3,19.3,21.1,22.1,24.1/rA:57O1O1OO1NCCCCCC3CCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s1s5s9;s10;s8;s12;s2s13;s14;s15;s16;s17;s19;s18;s20;s3s4s21;s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18450.inp" -scrdir="/scratch/" chk=000191636.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 000191636 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 11 15 23 57 23 6 10 11 7 8 25 9 26 27 13 28 29 11 30 31 12 32 33 14 34 35 15 36 37 16 38 39 17 18 40 41 19 42 43 21 44 45 20 46 47 22 48 49 23 50 51 24 52 53 54 55 56 1.2158 1.2116 1.3812 1.0164 1.2092 1.4908 1.4808 1.3969 1.5559 1.5409 1.1217 1.5358 1.1027 1.1032 1.5296 1.1127 1.1063 1.5211 1.1054 1.1053 1.5337 1.1188 1.1144 1.5327 1.1084 1.1147 1.5193 1.1075 1.1117 1.5347 1.1084 1.1069 1.5129 1.5324 1.1075 1.1093 1.5327 1.1063 1.1157 1.5351 1.1155 1.1099 1.5338 1.1068 1.1137 1.5345 1.106 1.1171 1.497 1.1111 1.112 1.5258 1.1072 1.114 1.0955 1.0969 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 5 5 5 7 7 8 6 6 6 9 9 26 6 6 6 13 13 28 7 7 7 11 11 30 5 5 5 12 12 32 1 1 5 10 10 10 14 14 34 8 8 8 15 15 36 12 12 12 16 16 38 2 2 13 14 14 14 18 18 40 15 15 15 19 19 42 16 16 16 21 21 44 17 17 17 20 20 46 19 19 19 22 22 48 18 18 18 23 23 50 20 20 20 24 24 52 3 3 4 22 22 22 54 54 55 3 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 57 10 11 11 7 8 25 8 25 25 9 26 27 26 27 27 13 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 5 9 9 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 13 17 17 18 40 41 40 41 41 19 42 43 42 43 43 21 44 45 44 45 45 20 46 47 46 47 47 22 48 49 48 49 49 23 50 51 50 51 51 24 52 53 52 53 53 4 21 21 54 55 56 55 56 56 111.8203 122.7229 113.7827 123.2322 104.1938 111.1571 108.8117 113.2096 110.2031 109.1207 106.9665 110.4446 111.3511 111.123 110.7165 106.298 111.6607 109.3667 110.5481 109.0133 110.4177 105.6404 106.3905 112.4001 112.4054 109.8277 109.9173 105.926 113.674 107.54 108.5773 110.5398 109.6148 106.6277 124.1749 127.2453 108.5779 112.9379 108.4431 110.5819 109.8275 109.7077 105.034 112.4137 110.4002 109.4758 110.926 108.116 105.2227 112.0185 109.7431 109.9518 109.3751 110.1561 105.3815 122.36 122.9048 114.7195 113.6456 109.3272 109.3787 110.1567 108.7333 105.2566 112.4424 111.5848 107.0477 110.087 109.7607 105.638 112.41 110.0509 109.6656 109.5273 109.4079 105.5478 111.5624 110.0891 109.5382 110.1963 110.1762 105.0803 111.2622 110.3418 110.069 110.3762 109.044 105.5867 109.949 110.611 110.6402 110.9517 108.9164 105.6888 111.8111 110.0543 109.4733 109.8449 109.8122 105.6602 118.8785 110.582 130.5389 111.8656 110.8645 111.8105 107.3378 107.654 107.0628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 57 10 10 10 11 11 11 6 6 6 11 11 11 6 6 10 10 5 5 5 8 8 8 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 30 30 31 31 5 5 5 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 8 8 36 36 37 37 12 12 12 38 38 38 39 39 39 2 2 2 13 13 13 14 14 14 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 16 16 16 44 44 44 45 45 45 17 17 17 46 46 46 47 47 47 19 19 19 48 48 48 49 49 49 18 18 50 50 51 51 20 20 20 52 52 52 53 53 53 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 4 21 7 8 25 7 8 25 12 32 33 12 32 33 1 9 1 9 9 26 27 9 26 27 9 26 27 13 28 29 13 28 29 13 28 29 11 30 31 11 30 31 11 30 31 15 36 37 15 36 37 15 36 37 1 5 1 5 1 5 14 34 35 14 34 35 14 34 35 16 38 39 16 38 39 16 38 39 2 17 2 17 2 17 18 40 41 18 40 41 18 40 41 19 42 43 19 42 43 21 44 45 21 44 45 21 44 45 20 46 47 20 46 47 20 46 47 23 50 51 23 50 51 23 50 51 22 48 49 22 48 49 22 48 49 24 52 53 24 52 53 24 52 53 3 4 3 4 3 4 54 55 56 54 55 56 54 55 56 3.6107 -176.6524 -177.4441 60.2952 -59.8965 -3.1562 -125.417 114.3914 44.1065 166.8139 -78.1726 -129.6424 -6.9349 108.0785 -177.8333 2.6359 -3.5786 176.8906 2.3631 123.4161 -118.7251 123.2623 -115.6847 2.1741 -114.2198 6.8332 124.692 -168.0903 -47.3487 68.5604 75.0358 -164.2226 -48.3136 -48.0818 72.6598 -171.4312 -0.9696 119.2722 -121.3245 -121.5913 -1.3495 118.0538 120.5202 -119.238 0.1653 67.6273 -56.8161 -172.1989 -53.3202 -177.7637 66.8535 -168.9494 66.6072 -48.7757 179.5636 -0.9241 57.6728 -122.8149 -58.488 121.0244 65.2583 -172.7777 -58.1128 -55.7841 66.1799 -179.1552 -173.0376 -51.0736 63.5913 178.2185 56.5272 -58.9462 57.0361 -64.6552 179.8714 -57.928 -179.6193 64.9073 23.0457 -155.5523 147.1984 -31.3995 -97.9117 83.4904 66.5135 -169.9685 -55.199 -171.5843 -48.0664 66.7031 -56.206 67.3119 -177.9185 25.4867 149.7514 -95.128 -155.9239 -31.6592 83.4614 78.0864 -44.2844 -159.9708 -44.9782 -167.349 76.9646 -159.8428 77.7864 -37.9 -164.9906 72.3399 -42.7311 69.9206 -52.7488 -167.8198 -45.9506 -168.6201 76.3089 174.9017 -62.2151 54.5533 -62.432 60.4512 177.2196 52.8126 175.6958 -67.5358 169.1157 -68.0147 48.1235 -68.2762 54.5934 170.7316 47.2238 170.0934 -73.7684 176.932 54.5649 -61.1483 54.0822 -68.2849 176.0019 -61.4767 176.1562 60.4429 134.5314 -45.7717 11.849 -168.4541 -104.083 75.6138 -60.323 179.902 60.5119 62.1638 -57.6112 -177.0013 177.9523 58.1772 -61.2129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 335 342 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 57 57 57 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= 22155 NPrTT= 110349 LenC2= 19190 LenP2D= 58414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.88D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 335 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00152 0.00269 0.00271 0.00306 0.00313 0.00340 0.00353 0.00404 0.00424 0.00439 0.00491 0.00558 0.00706 0.00799 0.01050 0.01484 0.01645 0.01957 0.02273 0.02672 0.03190 0.03345 0.03376 0.03447 0.03481 0.03494 0.03562 0.03640 0.03774 0.03888 0.04017 0.04069 0.04230 0.04472 0.04568 0.04698 0.04709 0.04764 0.04778 0.04785 0.04816 0.04855 0.04956 0.05135 0.05182 0.05262 0.05292 0.05359 0.05508 0.05540 0.05705 0.05784 0.06469 0.07023 0.07689 0.08163 0.08374 0.08395 0.08402 0.08436 0.08520 0.08522 0.08567 0.08658 0.08957 0.09496 0.09568 0.09652 0.09733 0.10675 0.12231 0.12249 0.12256 0.12287 0.12327 0.12422 0.12588 0.12819 0.13213 0.13272 0.13357 0.14302 0.15688 0.15931 0.16000 0.16014 0.16071 0.20361 0.21479 0.21690 0.21866 0.21908 0.21915 0.21984 0.22138 0.22478 0.22743 0.23232 0.23524 0.24703 0.24976 0.25009 0.25399 0.26098 0.26470 0.27218 0.28022 0.28736 0.28806 0.28945 0.29032 0.29053 0.29137 0.29189 0.29366 0.29452 0.29726 0.29877 0.30652 0.31126 0.31509 0.31572 0.31789 0.32011 0.32065 0.32086 0.32136 0.32235 0.32255 0.32340 0.32379 0.32399 0.32453 0.32515 0.32641 0.32692 0.32743 0.32793 0.32858 0.32879 0.32904 0.32942 0.32966 0.32993 0.33031 0.33080 0.33095 0.33179 0.33336 0.33387 0.33620 0.33931 0.34103 0.34182 0.34722 0.35321 0.43645 0.45348 0.46858 0.49561 0.80603 0.98276 0.99626 1.34234 RFO step: Lambda=-1.06680884D-07. 1 2 3 0.00167260 0.00000203 0.00000000 0.00000122 0.00000003 0.00000003 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 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 2.39051 2.38493 2.66913 1.88413 2.36269 2.80561 2.78412 2.63312 2.94963 2.92114 2.10069 2.92470 2.08389 2.08990 2.91482 2.08811 2.09104 2.90371 2.09120 2.08238 2.92834 2.08991 2.09373 2.92137 2.09626 2.09149 2.90176 2.09506 2.09933 2.93036 2.09448 2.09573 2.88735 2.92827 2.09767 2.09609 2.91514 2.09438 2.10453 2.91788 2.08850 2.09019 2.91889 2.09405 2.08835 2.92188 2.09804 2.10457 2.86076 2.08488 2.09886 2.91725 2.09534 2.09495 2.09119 2.08856 2.09167 1.89341 2.15250 1.98672 2.12779 1.79379 1.97450 1.90244 1.98802 1.92028 1.88288 1.83234 1.95309 1.90393 1.96913 1.91960 1.88502 1.95575 1.91340 1.90580 1.88244 1.92492 1.87991 1.82582 1.96178 1.98997 1.88747 1.92462 1.87221 1.98261 1.84197 1.91386 1.93093 1.91214 1.87870 2.19054 2.21102 1.88134 1.98072 1.87582 1.91336 1.90578 1.92684 1.85650 1.98601 1.95543 1.91997 1.90146 1.85738 1.83502 1.98518 1.90024 1.91200 1.90108 1.91872 1.84092 2.11908 2.12584 2.03814 2.01819 1.89832 1.89699 1.90007 1.88992 1.85348 1.99548 1.91225 1.84179 1.95313 1.90874 1.84291 1.96947 1.93223 1.90769 1.89754 1.89601 1.85720 1.97337 1.90955 1.90067 1.91066 1.91720 1.84817 1.96823 1.92277 1.91086 1.91087 1.90301 1.84385 1.97163 1.95416 1.91955 1.88566 1.87198 1.85537 1.97190 1.90260 1.90181 1.91188 1.91715 1.85476 2.11071 1.94371 2.22867 1.93992 1.94360 1.93909 1.88147 1.87826 1.87862 -0.02320 3.10386 3.03446 0.88286 -1.21180 -0.29647 -2.44807 1.74046 0.94457 3.06289 -1.20132 -1.99279 0.12553 2.14451 -3.06907 0.04829 -0.11380 3.00356 0.41500 2.55672 -1.64170 2.55755 -1.58392 0.50085 -1.60915 0.53256 2.61733 -2.96887 -0.87936 1.17638 1.27408 -2.91960 -0.86386 -0.86307 1.22644 -3.00101 -0.39567 1.64811 -2.49952 -2.52700 -0.48321 1.65234 1.65036 -2.58904 -0.45348 1.25448 -0.91220 -2.94665 -0.85305 -3.01973 1.22900 -2.90167 1.21483 -0.81962 -2.94060 0.22559 1.24833 -1.86866 -0.79380 2.37239 1.08676 -3.08740 -1.07656 -0.98105 1.12797 3.13881 -3.04959 -0.94056 1.07028 -3.13645 1.02343 -0.98156 1.05466 -1.06864 -3.07363 -0.98048 -3.10378 1.17441 0.25469 -2.87025 2.45022 -0.67472 -1.86261 1.29564 1.11332 -3.02646 -1.01569 -3.04703 -0.90363 1.10715 -1.03791 1.10549 3.11627 0.38238 2.59074 -1.71582 -2.77594 -0.56757 1.40905 1.08770 -1.04355 -3.08382 -1.05478 3.09716 1.05689 -3.06271 1.08923 -0.95104 -2.89272 1.25611 -0.75642 1.20346 -0.93089 -2.94342 -0.83227 -2.96662 1.30403 3.01984 -1.12970 0.92899 -1.11270 1.02094 3.07963 0.90154 3.03518 -1.18931 3.07912 -1.06336 0.95711 -1.07034 1.07036 3.09084 0.95207 3.09277 -1.16993 -3.13104 1.02225 -0.99497 1.00480 -1.12510 3.14087 -1.00460 -3.13450 1.13147 2.71075 -0.44660 0.53919 -2.61816 -1.45446 1.67138 -1.04002 -3.13816 1.05104 1.08466 -1.01349 -3.10747 3.11570 1.01756 -1.07642 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 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0.00006 -0.00001 -0.00009 -0.00004 0.00006 0.00000 0.00002 -0.00002 0.00007 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00003 0.00006 -0.00007 0.00004 0.00002 0.00000 0.00000 -0.00008 0.00001 -0.00002 0.00000 -0.00008 0.00003 0.00002 -0.00017 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00009 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00007 0.00011 -0.00002 -0.00003 0.00007 -0.00006 -0.00002 0.00001 -0.00004 0.00003 -0.00002 -0.00004 0.00003 0.00005 -0.00002 0.00000 0.00012 -0.00008 0.00011 -0.00020 0.00002 0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00006 -0.00007 -0.00001 -0.00012 0.00011 0.00003 0.00000 -0.00001 0.00001 -0.00017 0.00001 0.00007 0.00006 0.00010 -0.00006 -0.00015 0.00019 -0.00026 0.00017 -0.00012 0.00018 0.00013 -0.00005 -0.00003 -0.00002 0.00001 -0.00006 -0.00010 0.00016 -0.00005 0.00008 -0.00002 0.00000 0.00004 -0.00008 -0.00003 0.00009 -0.00007 0.00000 -0.00002 0.00011 -0.00013 0.00001 -0.00001 -0.00006 0.00006 0.00012 -0.00012 0.00003 0.00000 0.00008 -0.00001 -0.00004 -0.00007 -0.00007 0.00003 0.00002 0.00002 0.00005 -0.00005 0.00024 -0.00012 0.00036 -0.00019 0.00000 -0.00033 0.00002 -0.00003 -0.00002 0.00001 0.00006 -0.00003 0.00004 -0.00022 0.00018 0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00005 -0.00008 -0.00019 -0.00021 -0.00020 0.00016 0.00013 0.00014 0.00097 0.00081 0.00080 0.00060 0.00044 0.00043 -0.00031 -0.00008 0.00004 0.00027 -0.00017 -0.00014 -0.00015 -0.00018 -0.00015 -0.00016 -0.00017 -0.00014 -0.00015 0.00118 0.00095 0.00100 0.00112 0.00089 0.00094 0.00115 0.00092 0.00097 0.00014 0.00018 0.00018 0.00017 0.00021 0.00021 0.00015 0.00019 0.00019 -0.00073 -0.00099 -0.00117 -0.00057 -0.00083 -0.00101 -0.00049 -0.00075 -0.00093 0.00020 -0.00003 0.00016 -0.00007 0.00017 -0.00006 -0.00086 -0.00089 -0.00092 -0.00072 -0.00075 -0.00078 -0.00076 -0.00078 -0.00082 -0.00064 -0.00066 -0.00055 -0.00058 -0.00060 -0.00049 -0.00060 -0.00062 -0.00051 0.00128 0.00050 0.00155 0.00077 0.00178 0.00100 -0.00036 -0.00026 -0.00030 -0.00035 -0.00025 -0.00029 -0.00043 -0.00033 -0.00037 -0.00102 -0.00103 -0.00121 -0.00024 -0.00025 -0.00043 -0.00149 -0.00157 -0.00138 -0.00156 -0.00163 -0.00144 -0.00151 -0.00158 -0.00139 -0.00009 -0.00010 -0.00006 -0.00006 -0.00007 -0.00003 0.00004 0.00004 0.00007 -0.00113 -0.00129 -0.00153 -0.00110 -0.00126 -0.00150 -0.00114 -0.00130 -0.00155 -0.00036 -0.00037 -0.00040 -0.00035 -0.00036 -0.00039 -0.00046 -0.00047 -0.00050 -0.00010 -0.00010 -0.00004 -0.00010 -0.00010 -0.00004 -0.00008 -0.00008 -0.00001 0.00408 0.00394 0.00421 0.00406 0.00468 0.00454 0.00018 0.00018 0.00018 0.00015 0.00016 0.00015 0.00015 0.00016 0.00015 2.39045 2.38489 2.66920 1.88412 2.36259 2.80557 2.78417 2.63312 2.94965 2.92111 2.10076 2.92470 2.08389 2.08988 2.91482 2.08811 2.09104 2.90373 2.09119 2.08238 2.92833 2.08991 2.09374 2.92133 2.09627 2.09151 2.90182 2.09499 2.09937 2.93038 2.09447 2.09573 2.88727 2.92827 2.09765 2.09609 2.91506 2.09441 2.10454 2.91770 2.08851 2.09020 2.91891 2.09405 2.08835 2.92187 2.09805 2.10458 2.86077 2.08497 2.09886 2.91723 2.09533 2.09495 2.09119 2.08855 2.09167 1.89348 2.15261 1.98670 2.12776 1.79387 1.97444 1.90242 1.98803 1.92024 1.88291 1.83233 1.95305 1.90395 1.96918 1.91958 1.88502 1.95587 1.91331 1.90591 1.88225 1.92494 1.87993 1.82585 1.96179 1.98995 1.88749 1.92458 1.87222 1.98266 1.84190 1.91385 1.93081 1.91225 1.87873 2.19054 2.21101 1.88136 1.98054 1.87583 1.91343 1.90584 1.92693 1.85643 1.98586 1.95562 1.91970 1.90163 1.85726 1.83520 1.98531 1.90020 1.91197 1.90106 1.91874 1.84086 2.11898 2.12600 2.03809 2.01826 1.89830 1.89699 1.90011 1.88983 1.85345 1.99557 1.91218 1.84179 1.95311 1.90885 1.84278 1.96948 1.93222 1.90763 1.89760 1.89613 1.85708 1.97340 1.90955 1.90075 1.91065 1.91716 1.84810 1.96817 1.92280 1.91088 1.91089 1.90307 1.84380 1.97187 1.95404 1.91992 1.88547 1.87198 1.85504 1.97191 1.90256 1.90178 1.91189 1.91721 1.85474 2.11074 1.94349 2.22885 1.93993 1.94359 1.93913 1.88146 1.87823 1.87861 -0.02314 3.10378 3.03427 0.88264 -1.21200 -0.29631 -2.44794 1.74059 0.94554 3.06370 -1.20052 -1.99219 0.12597 2.14494 -3.06938 0.04821 -0.11376 3.00383 0.41484 2.55658 -1.64185 2.55737 -1.58407 0.50069 -1.60932 0.53242 2.61718 -2.96769 -0.87841 1.17738 1.27520 -2.91870 -0.86292 -0.86192 1.22736 -3.00004 -0.39554 1.64829 -2.49934 -2.52683 -0.48300 1.65255 1.65051 -2.58885 -0.45329 1.25375 -0.91319 -2.94782 -0.85362 -3.02056 1.22800 -2.90216 1.21408 -0.82055 -2.94040 0.22556 1.24850 -1.86873 -0.79363 2.37233 1.08590 -3.08828 -1.07748 -0.98178 1.12722 3.13803 -3.05034 -0.94134 1.06946 -3.13710 1.02277 -0.98211 1.05408 -1.06924 -3.07412 -0.98108 -3.10440 1.17390 0.25597 -2.86975 2.45177 -0.67395 -1.86083 1.29664 1.11296 -3.02673 -1.01599 -3.04738 -0.90388 1.10686 -1.03833 1.10516 3.11590 0.38136 2.58972 -1.71703 -2.77618 -0.56782 1.40862 1.08620 -1.04512 -3.08520 -1.05634 3.09553 1.05545 -3.06422 1.08765 -0.95243 -2.89281 1.25602 -0.75648 1.20340 -0.93095 -2.94345 -0.83223 -2.96658 1.30410 3.01872 -1.13099 0.92746 -1.11380 1.01968 3.07813 0.90040 3.03388 -1.19086 3.07875 -1.06374 0.95671 -1.07069 1.07000 3.09045 0.95161 3.09230 -1.17043 -3.13114 1.02215 -0.99500 1.00470 -1.12520 3.14083 -1.00468 -3.13457 1.13145 2.71483 -0.44267 0.54339 -2.61410 -1.44978 1.67591 -1.03984 -3.13798 1.05122 1.08481 -1.01333 -3.10732 3.11586 1.01772 -1.07627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000014 0.009053 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.964001e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 11 15 23 57 23 6 10 11 7 8 25 9 26 27 13 28 29 11 30 31 12 32 33 14 34 35 15 36 37 16 38 39 17 18 40 41 19 42 43 21 44 45 20 46 47 22 48 49 23 50 51 24 52 53 54 55 56 1.265 1.262 1.4124 0.997 1.2503 1.4847 1.4733 1.3934 1.5609 1.5458 1.1116 1.5477 1.1027 1.1059 1.5425 1.105 1.1065 1.5366 1.1066 1.1019 1.5496 1.1059 1.108 1.5459 1.1093 1.1068 1.5355 1.1087 1.1109 1.5507 1.1083 1.109 1.5279 1.5496 1.11 1.1092 1.5426 1.1083 1.1137 1.5441 1.1052 1.1061 1.5446 1.1081 1.1051 1.5462 1.1102 1.1137 1.5138 1.1033 1.1107 1.5437 1.1088 1.1086 1.1066 1.1052 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 5 5 5 7 7 8 6 6 6 9 9 26 6 6 6 13 13 28 7 7 7 11 11 30 5 5 5 12 12 32 1 1 5 10 10 10 14 14 34 8 8 8 15 15 36 12 12 12 16 16 38 2 2 13 14 14 14 18 18 40 15 15 15 19 19 42 16 16 16 21 21 44 17 17 17 20 20 46 19 19 19 22 22 48 18 18 18 23 23 50 20 20 20 24 24 52 3 3 4 22 22 22 54 54 55 3 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 57 10 11 11 7 8 25 8 25 25 9 26 27 26 27 27 13 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 5 9 9 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 13 17 17 18 40 41 40 41 41 19 42 43 42 43 43 21 44 45 44 45 45 20 46 47 46 47 47 22 48 49 48 49 49 23 50 51 50 51 51 24 52 53 52 53 53 4 21 21 54 55 56 55 56 56 108.4845 123.3294 113.8305 121.9134 102.7768 113.1304 109.0018 113.9051 110.0239 107.8813 104.9856 111.9039 109.0869 112.8226 109.985 108.0038 112.0562 109.6297 109.1941 107.856 110.29 107.7106 104.6117 112.4018 114.0167 108.1443 110.2724 107.2699 113.595 105.5371 109.6562 110.6343 109.5576 107.6416 125.5088 126.6819 107.7931 113.4868 107.4768 109.6272 109.1931 110.3995 106.3695 113.79 112.038 110.0059 108.9456 106.4202 105.1388 113.7422 108.8759 109.5497 108.9239 109.9346 105.4771 121.4142 121.8018 116.7769 115.6335 108.7659 108.6895 108.866 108.2844 106.1963 114.3327 109.5639 105.527 111.9059 109.3628 105.5911 112.8426 110.7087 109.3024 108.7209 108.6334 106.4097 113.0657 109.4091 108.9004 109.473 109.8473 105.8924 112.7715 110.1667 109.484 109.4849 109.0347 105.6449 112.9662 111.9652 109.9823 108.0404 107.2568 106.3049 112.9814 109.0108 108.9655 109.5426 109.8447 106.2702 120.9345 111.3662 127.6932 111.1491 111.3599 111.1017 107.8002 107.6163 107.6371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 57 57 10 10 10 11 11 11 6 6 6 11 11 11 6 6 10 10 5 5 5 8 8 8 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 30 30 31 31 5 5 5 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 8 8 36 36 37 37 12 12 12 38 38 38 39 39 39 2 2 2 13 13 13 14 14 14 40 40 40 41 41 41 15 15 15 42 42 42 43 43 43 16 16 16 44 44 44 45 45 45 17 17 17 46 46 46 47 47 47 19 19 19 48 48 48 49 49 49 18 18 50 50 51 51 20 20 20 52 52 52 53 53 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 4 21 7 8 25 7 8 25 12 32 33 12 32 33 1 9 1 9 9 26 27 9 26 27 9 26 27 13 28 29 13 28 29 13 28 29 11 30 31 11 30 31 11 30 31 15 36 37 15 36 37 15 36 37 1 5 1 5 1 5 14 34 35 14 34 35 14 34 35 16 38 39 16 38 39 16 38 39 2 17 2 17 2 17 18 40 41 18 40 41 18 40 41 19 42 43 19 42 43 21 44 45 21 44 45 21 44 45 20 46 47 20 46 47 20 46 47 23 50 51 23 50 51 23 50 51 22 48 49 22 48 49 22 48 49 24 52 53 24 52 53 24 52 53 3 4 3 4 3 4 54 55 56 54 55 56 54 55 -1.3291 177.838 173.8618 50.5839 -69.4311 -16.9864 -140.2642 99.7207 54.1198 175.4905 -68.8305 -114.1784 7.1923 122.8712 -175.8446 2.7669 -6.5205 172.091 23.778 146.4892 -94.0626 146.5371 -90.7518 28.6964 -92.1976 30.5136 149.9618 -170.1036 -50.3836 67.4014 72.9994 -167.2806 -49.4955 -49.4501 70.2699 -171.945 -22.6705 94.4298 -143.212 -144.7864 -27.6861 94.6721 94.5589 -148.3408 -25.9826 71.8764 -52.2653 -168.8307 -48.8762 -173.0179 70.4167 -166.2536 69.6047 -46.9607 -168.4838 12.9255 71.5243 -107.0664 -45.4815 135.9278 62.267 -176.8949 -61.6823 -56.2103 64.6278 179.8404 -174.7284 -53.8904 61.3222 -179.7056 58.6382 -56.2395 60.4277 -61.2285 -176.1062 -56.1775 -177.8337 67.2887 14.5927 -164.4532 140.3871 -38.6588 -106.7195 74.2346 63.7887 -173.4035 -58.1945 -174.5817 -51.774 63.4351 -59.4676 63.3402 178.5492 21.9087 148.4387 -98.3093 -159.0495 -32.5195 80.7325 62.3205 -59.7912 -176.6897 -60.4343 177.454 60.5555 -175.4803 62.408 -54.4905 -165.7406 71.97 -43.3396 68.9535 -53.3359 -168.6455 -47.6856 -169.9749 74.7154 173.0244 -64.7271 53.2274 -63.7529 58.4956 176.4501 51.6545 173.9031 -68.1424 176.4204 -60.9263 54.8386 -61.326 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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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:24,22,20,16,14,19,18,12,17,21,8,7,13,9,10,6,15,11,23,5,2,1,3,4/CRV:17.3,18.3,19.3,21.1,22.1,24.1/rA:57O1O1OO1NCCCCCC3CCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s1s5s9;s10;s8;s12;s2s13;s14;s15;s16;s17;s19;s18;s20;s3s4s21;s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3766630 0.1283350 0.1107337 -10.03390 -9.99868 -9.98032 -9.94434 -9.92268 -9.91611 -9.91153 -9.90906 -9.90668 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0.01002 -0.01935 -0.06937 -0.04350 0.08919 -0.47891 -0.07191 -0.04741 -0.04705 0.16122 -0.33660 -0.54890 -0.01771 -0.14916 0.09404 0.25331 -0.11064 -0.15521 -0.12052 -0.29549 -0.00325 0.12185 0.03070 -0.30379 0.01041 0.07652 0.16694 0.09992 0.27455 0.70441 -0.03962 -0.34551 -0.08056 -0.22505 0.05676 -0.15834 -0.12603 -0.23236 0.21537 -0.05416 0.04632 -0.17964 -0.67959 -0.36934 -0.53302 -0.04199 -0.20341 0.73804 0.12578 -0.17449 -0.08936 -0.30094 -0.74832 0.09517 0.01285 -0.21715 -0.40184 -0.08870 0.24311 0.10043 0.10879 -0.08227 -0.08398 0.00206 0.04495 0.05983 0.08486 -0.01570 -0.00377 0.05808 -0.28721 0.16314 -0.18511 0.14473 -0.33988 -0.01239 0.44924 -0.36097 -0.28809 0.17019 0.17687 -0.13007 0.35405 -0.05696 -0.25388 -0.86348 -0.73825 -0.04226 0.57575 1.19518 1.01340 0.41320 -0.84862 0.02238 -0.49854 0.40605 -0.52944 -0.04760 0.11061 -1.39102 -0.74171 0.18137 -0.50038 0.36547 -0.71629 0.72174 0.52226 0.90033 0.42788 0.33856 0.03599 -0.45863 0.55377 0.30990 0.17438 -0.66310 -0.34821 0.68099 -0.80409 0.41820 0.98437 -0.84113 -0.63328 -0.52879 0.74773 -0.54686 -0.35277 -0.65132 0.85441 -0.60573 0.37935 -0.24265 0.22212 -0.80560 0.20454 -0.24782 0.21904 0.09308 0.01219 -0.25883 -0.02882 0.00368 0.01100 -0.01811 -0.01362 0.06138 0.04584 0.00477 -0.00490 -0.05224 -0.02019 -0.06235 -0.04103 0.02581 -0.03132 0.01066 0.00330 0.03927 0.00305 -0.00047 -0.05658 0.03161 -0.00229 -0.00325 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -3.8399 3.7026 -0.8566 5.4026 -182.6172 -136.8761 -145.5299 -6.5754 6.4646 -0.3492 -27.6095 18.1316 9.4778 -6.5754 6.4646 -0.3492 -197.0823 27.0600 5.7394 39.3563 42.6529 27.7628 26.3559 3.6333 -0.0952 -14.6487 -11112.4499 -2773.4604 -1141.6452 -348.6331 195.9345 -297.4262 152.9120 -7.8246 112.3081 -2066.7197 -1733.1176 -644.2034 14.5769 -5.7039 -76.5049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:24,22,20,16,14,19,18,12,17,21,8,7,13,9,10,6,15,11,23,5,2,1,3,4/CRV:17.3,18.3,19.3,21.1,22.1,24.1/rA:57O1O1OO1NCCCCCC3CCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s1s5s9;s10;s8;s12;s2s13;s14;s15;s16;s17;s19;s18;s20;s3s4s21;s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3454881 0.1238672 0.1051606 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= 288 289 289 289 289 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 22155 NPrTT= 110349 LenC2= 18955 LenP2D= 57326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.89D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 290 290 290 290 290 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1097.40493906747 -1097.38981734616 0.015121721317 -1097.84708458309 -0.457267236935 -1097.67650738031 0.170577202783 -1098.00440424610 -0.327896865795 -1098.05021674735 -0.045812501245 -1098.05165764371 -0.001440896359 -1098.05196686155 -0.000309217847 -1098.05198680307 -0.000019941512 -1098.05249874138 -0.000511938310 -1098.05249627791 0.000002463463 -1098.05250137834 -0.000005100424 -1098.05250368716 -0.000002308819 -1098.05250386493 -0.000000177779 -1098.05250387055 -0.000000005619 -1098.05250387065 -0.000000000099 -1098.05250387064 0.000000000015 -1098.05250387067 -0.000000000034 -1098.05250387 18 1.093461600770e+03 -7.109206744525e+03 2.643191250062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303244 IEndB= 303244 NGot= 939524096 MDV= 939331435 LenX= 939331435 LenY= 939237358 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. -1.51072326e+00 1.45672530e+00 -3.37003084e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.066488734 -0.027724610 0.003234462 0.013041650 -0.055176756 0.043946237 -0.001176767 0.021463121 -0.023319045 -0.044954447 -0.030028477 0.043021287 -0.009045251 -0.000473178 -0.005757879 0.004746435 -0.006139755 0.006378784 -0.006768926 0.001958778 -0.006112458 0.003937647 -0.001157628 0.010884099 0.001858242 0.003842473 -0.010001244 0.008667054 0.007308152 0.002465726 -0.054154449 0.019669182 0.004673293 -0.006609248 0.003357760 0.001501074 0.008526286 0.008395439 0.000193844 0.004790513 -0.003022834 -0.001167413 -0.013839067 0.058578799 -0.044315831 0.002341257 -0.007637630 0.002717008 -0.008735254 0.000967043 0.000107323 -0.004433741 -0.000455988 0.011671815 0.003028367 -0.007125748 -0.001336927 -0.002574362 -0.001597654 0.009446519 0.010605270 -0.003014852 -0.001752785 0.000028386 -0.006763332 0.001416432 0.033297221 0.016941957 -0.035894734 -0.006086727 -0.003574163 0.002194824 0.004503921 0.006019016 0.001618878 -0.000545644 -0.000321002 -0.000280147 -0.000828683 0.000735352 0.002566916 -0.002350035 0.000762395 -0.003929168 0.001313410 -0.000523057 -0.003011449 0.001455549 -0.001330625 0.001671896 0.001295881 -0.001415839 0.001494306 -0.006174517 0.005538121 -0.002739652 0.000182713 -0.002324113 -0.001092937 0.002250868 -0.000972925 -0.000267241 0.006945353 -0.000928563 0.000567186 -0.003301244 -0.001175638 -0.000212160 -0.002102213 -0.001238681 -0.000209209 0.000624335 0.000528158 0.000636540 -0.000219341 0.001007618 -0.001321005 -0.001560624 -0.001259637 -0.001443209 0.001619222 0.001436306 0.000406269 0.003691377 0.001930095 0.000256337 0.001804835 0.000550102 0.003264936 -0.001663036 -0.007125105 -0.003709293 0.000204508 0.000425460 -0.003193939 -0.001157791 0.001228424 -0.000658026 -0.002068690 0.005247834 -0.002879021 -0.000888044 0.001441631 -0.001857261 -0.004884278 0.004904947 0.000734947 -0.006609918 -0.001222347 0.001534960 -0.001675448 0.000418033 0.003191444 0.000270256 0.002753276 0.000310912 -0.000933203 0.005567818 -0.001271369 -0.002815548 0.006788970 -0.000821789 -0.004393250 -0.003661825 0.001623870 0.002533455 -0.002250885 -0.006658006 0.012497000 -0.010123411 0.001481074 0.066488734 0.013323402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1098.07886898824 -1098.07889725012 -0.000028261885 -1098.07889720178 0.000000048345 -1098.07889739479 -0.000000193014 -1098.07889751362 -0.000000118829 -1098.07889751822 -0.000000004597 -1098.07889751859 -0.000000000371 -1098.07889751864 -0.000000000055 -1098.07889752 8 1.092521436730e+03 -7.014111852447e+03 2.596263748875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303244 IEndB= 303244 NGot= 939524096 MDV= 939331435 LenX= 939331435 LenY= 939237358 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812258 -18.770410 -18.768693 -18.719060 -14.020358 -10.038653 -10.002954 -9.983660 -9.946633 -9.923906 -9.922489 -9.915826 -9.913662 -9.910177 -9.909797 -9.904423 -9.899054 -9.897209 -9.891218 -9.889574 -9.889240 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0.163104 0.167778 0.171538 0.174167 0.176434 0.177007 0.179453 0.184845 0.186976 0.189481 0.196092 0.197898 0.201274 0.208965 0.211385 0.213004 0.219032 0.220256 0.227412 0.232088 0.232483 0.235546 0.238125 0.244556 0.246001 0.252781 0.259302 0.261305 0.269835 0.275707 0.276247 0.285326 0.289474 0.292475 0.301958 0.308017 0.311252 0.312741 0.318509 0.326956 0.328996 0.333527 0.334866 0.338795 0.344659 0.350584 0.359625 0.363682 0.379195 0.380757 0.390160 0.391413 0.401268 0.405213 0.409241 0.416642 0.420375 0.423979 0.428108 0.434270 0.441502 0.448860 0.452767 0.460055 0.465056 0.468920 0.479960 0.486350 0.491324 0.496061 0.499788 0.501618 0.511726 0.520483 0.521905 0.525230 0.546325 0.548512 0.566453 0.578493 0.588941 0.601878 0.608054 0.615113 0.628345 0.652247 0.678096 0.685605 0.701420 0.717762 0.720739 0.754334 0.770955 0.775791 0.782209 0.800215 0.808571 0.829827 0.837256 0.843999 0.854520 0.861480 0.872120 0.890872 0.895806 0.898562 0.918536 0.926630 0.935776 0.937740 0.953984 0.962038 0.974343 0.986137 0.993986 1.004956 1.014143 1.022734 1.032924 1.042634 1.055069 1.067143 1.076458 1.077038 1.082067 1.092314 1.095873 1.106207 1.111598 1.119748 1.146078 1.152397 1.158009 1.161796 1.171447 1.186154 1.191952 1.203210 1.209615 1.229242 1.233134 1.239593 1.272205 1.286228 1.317740 1.325062 1.334552 1.359799 1.384874 1.407880 1.443545 1.456886 1.490539 1.505854 1.592513 1.636677 1.710336 1.713799 1.760352 22.385274 22.415894 22.437302 22.508498 22.521396 22.528272 22.573997 22.592722 22.594416 22.621895 22.635110 22.654038 22.660158 22.666302 22.674527 22.677753 22.683579 22.686105 22.690999 31.540917 41.470009 41.540582 41.558415 41.581830 29.116098 29.116382 29.116908 29.117685 22.045503 15.957783 15.956527 15.957643 15.959035 15.955488 15.958192 15.955515 15.955743 15.957168 15.956872 15.955948 15.958447 15.957484 15.958671 15.958251 15.958289 15.957410 15.958158 15.957711 2.508982 2.631482 2.860907 2.395584 2.036930 1.452581 1.380122 1.385605 1.409155 1.425553 1.465406 1.528714 1.519400 1.482228 1.545220 1.461163 1.537428 1.457899 1.510461 1.489333 1.200650 1.356112 1.371948 1.623355 1.124911 1.479741 0.989400 1.092190 1.035513 1.129172 2.044044 1.076512 1.417572 1.249809 1.319974 1.258628 1.250333 1.443054 1.207754 1.158643 1.304739 1.419573 1.446121 1.383138 1.240266 1.382727 1.737366 1.405402 1.411359 1.953881 1.435570 1.319785 1.399684 1.256962 1.382027 1.279193 1.206799 1.250315 1.425530 1.446923 1.344660 1.941035 1.397940 1.219469 1.251934 2.428786 2.273833 2.004294 2.295028 1.981376 2.252014 2.087820 1.366100 1.164207 1.120166 1.139863 1.107063 1.085434 1.130801 1.270356 1.101091 1.159823 1.140808 1.297848 1.462838 1.556007 1.194768 1.219565 1.211986 1.308228 1.213998 1.415346 1.397623 1.510445 1.258199 1.318232 1.273412 1.202672 1.181174 1.268395 1.328039 1.186741 1.221580 1.051174 1.082694 1.494922 1.267360 1.256088 1.293308 1.336132 1.300047 1.383920 1.488009 1.490108 1.528507 1.406842 1.477615 1.647559 1.469020 1.307690 1.350263 1.375085 1.334940 1.323205 1.588100 1.505717 1.553621 1.314790 1.337548 1.572743 1.484458 1.498397 1.502351 1.657461 1.541564 1.647179 1.454612 1.603773 1.768217 1.524285 1.588064 1.917250 2.028719 1.793088 1.951664 1.834533 1.889053 1.940900 1.711190 1.947953 2.025716 1.863498 2.233616 2.108147 2.424508 2.107475 2.207507 2.286943 2.189046 1.930298 1.920427 2.201980 2.331109 2.213685 2.202366 2.292227 2.042914 2.602056 2.681762 2.231422 2.388414 2.197900 2.300185 2.288191 2.521776 2.411638 2.023020 1.997644 1.952513 1.937868 2.025835 2.156199 2.159716 2.083433 2.114414 2.083911 2.371357 2.369607 2.243360 2.259160 2.361131 2.579851 2.475431 2.306961 2.430742 2.592930 2.750264 2.672219 2.651240 2.626691 2.895685 2.857032 2.908043 2.992879 2.929876 2.927313 2.887733 2.905278 2.749025 2.885139 2.933323 2.953206 2.920971 2.933674 2.899128 2.795414 2.950887 2.817550 2.803086 2.988513 2.843980 2.776940 2.649866 2.723155 2.726106 2.712577 2.799205 2.660190 2.722032 2.697406 2.699489 2.744292 2.639556 2.700734 2.742396 2.688740 2.658144 2.684933 2.721500 2.800828 2.806625 2.859938 2.857047 2.820023 2.782792 2.760290 2.905775 2.859989 3.034255 2.867341 3.017343 3.065597 2.937805 3.619233 4.776207 5.161447 5.210415 5.154027 57.405717 57.413513 57.410866 57.414688 57.416716 57.414437 57.410083 57.408080 57.406910 57.398890 57.393576 57.397713 57.378770 57.382332 57.378954 57.377932 57.376552 57.381251 57.377833 80.073579 105.852100 105.841590 105.843028 105.843721 1.092521436730D+03 PT21515.700S 2017-10-20T01:40:45.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13241 0.85929 0.96847 0.83055 1.08011 1.08050 1.26021 0.24092 0.35339 0.42539 1.13242 0.85920 0.96864 0.86026 1.29437 1.09716 1.02308 0.41975 0.25392 0.29062 1.13233 0.85938 0.94910 0.89229 1.13411 1.13614 1.18659 0.35584 0.36695 0.41929 1.13243 0.85922 0.97107 0.83896 1.13875 1.16127 1.11788 0.25214 0.39488 0.35086 1.15924 0.83102 0.82164 0.71087 0.96808 1.10155 0.99606 0.08810 0.35859 0.15669 1.17438 0.81406 0.73250 0.56893 0.82490 0.88258 0.87117 0.01903 0.08337 0.02415 1.17425 0.81422 0.72185 0.63926 0.88061 0.91765 0.87905 0.12287 0.21460 0.13977 1.17427 0.81416 0.72341 0.63948 0.86633 0.89416 0.90970 0.10714 0.15107 0.17946 1.17422 0.81420 0.72432 0.64356 0.87076 0.91633 0.90877 0.09423 0.20954 0.18368 1.17431 0.81424 0.72815 0.65754 0.93788 0.88728 0.80814 0.14744 0.14493 0.10692 1.17451 0.81412 0.79264 0.21461 0.85582 0.79371 0.85992 0.07295 0.14573 0.12157 1.17425 0.81418 0.72063 0.63738 0.90210 0.88140 0.89195 0.13272 0.09191 0.15908 1.17423 0.81409 0.72333 0.66321 0.87593 0.89766 0.92101 0.08709 0.16742 0.21897 1.17428 0.81424 0.72382 0.61540 0.89612 0.87818 0.89179 0.14182 0.07868 0.15764 1.17460 0.81376 0.79418 0.34223 0.91591 0.82413 0.73284 0.02529 0.03757 0.09919 1.17428 0.81420 0.72221 0.63721 0.85995 0.88593 0.91719 0.05350 0.14369 0.18866 1.17423 0.81411 0.72351 0.66148 0.87417 0.91923 0.90271 0.08329 0.19625 0.18655 1.17425 0.81422 0.71973 0.64987 0.88698 0.93755 0.84704 0.10481 0.18258 0.09439 1.17425 0.81422 0.72022 0.63218 0.86162 0.92585 0.88477 0.06718 0.18420 0.14688 1.17433 0.81416 0.72684 0.61998 0.88695 0.90222 0.85836 0.08311 0.15802 0.10958 1.17422 0.81418 0.72706 0.63548 0.85548 0.93206 0.90918 0.10882 0.22062 0.11974 1.17426 0.81425 0.72121 0.62091 0.86827 0.91348 0.88807 0.06082 0.17313 0.14160 1.17463 0.81384 0.81367 0.22619 0.93529 0.76232 0.75628 0.09856 0.11296 0.10309 1.17422 0.81434 0.72615 0.67263 0.89409 0.92200 0.90413 0.17226 0.22951 0.19923 0.51608 0.23908 0.51657 0.25171 0.51653 0.25389 0.51037 0.25001 0.51324 0.25886 0.50940 0.24423 0.50929 0.24731 0.50244 0.25835 0.51369 0.27163 0.51265 0.28189 0.51008 0.23393 0.51160 0.24422 0.50409 0.25272 0.51402 0.27819 0.51651 0.28415 0.51538 0.29064 0.51403 0.28484 0.51217 0.24672 0.50102 0.25603 0.50782 0.23755 0.51177 0.25770 0.51344 0.26619 0.50777 0.23786 0.51490 0.27857 0.52693 0.34626 0.50776 0.24983 0.50487 0.25555 0.51432 0.28867 0.50637 0.23376 0.51555 0.27557 0.51451 0.25984 0.51563 0.27693 0.46524 0.19176 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.231244 -0.199437 -0.432027 -0.217464 -0.191845 0.004934 -0.504130 -0.459180 -0.539595 -0.406829 0.154411 -0.405601 -0.542928 -0.371979 0.240279 -0.396839 -0.535533 -0.411428 -0.411373 -0.333539 -0.496841 -0.375989 0.203168 -0.708547 0.244839 0.231719 0.229582 0.239622 0.227903 0.246371 0.243398 0.239214 0.214672 0.205464 0.255992 0.244177 0.243187 0.207790 0.199346 0.193985 0.201128 0.241109 0.242947 0.254629 0.230530 0.220366 0.254377 0.206535 0.126811 0.242417 0.239580 0.197011 0.259878 0.208880 0.225658 0.207440 0.342997 0.00000 -10.03865 -10.00295 -9.98366 -9.94663 -9.92391 -9.92249 -9.91583 -9.91366 -9.91018 -9.90980 -9.90442 -9.89905 -9.89721 -9.89122 -9.88957 -9.88924 -9.88691 -9.88535 -9.88320 -1.01624 -0.96582 -0.93610 -0.93257 -0.85730 -0.74620 -0.73787 -0.73203 -0.72285 -0.69706 -0.69292 -0.65884 -0.65343 -0.62718 -0.60712 -0.58412 -0.56580 -0.55308 -0.53853 -0.53163 -0.52032 -0.49727 -0.47858 -0.47643 -0.45946 -0.44791 -0.44531 -0.43245 -0.43064 -0.42543 -0.41433 -0.40611 -0.40303 -0.39685 -0.39277 -0.38951 -0.38269 -0.38030 -0.37511 -0.36766 -0.36226 -0.35706 -0.35034 -0.34834 -0.34424 -0.33821 -0.33707 -0.33284 -0.33040 -0.32359 -0.32014 -0.31589 -0.31222 -0.30475 -0.30247 -0.29852 -0.29677 -0.29161 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306 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13251 0.85920 0.97191 0.85348 1.04083 1.05798 1.28216 0.26058 0.36116 0.44640 1.13252 0.85914 0.97090 0.88902 1.30790 1.07212 0.99192 0.43551 0.25389 0.32194 1.13239 0.85934 0.95337 0.90093 1.09075 1.17657 1.17026 0.31308 0.42693 0.41616 1.13254 0.85914 0.97692 0.85679 1.16253 1.10407 1.10788 0.29533 0.38007 0.36210 1.15923 0.83100 0.82008 0.72633 0.97879 1.10656 0.98458 0.10142 0.36148 0.11748 1.17438 0.81406 0.73262 0.56346 0.82634 0.88427 0.87139 -0.00859 0.10520 0.03080 1.17428 0.81422 0.72275 0.63766 0.88877 0.90242 0.87435 0.16036 0.16807 0.14346 1.17427 0.81418 0.72360 0.64432 0.86284 0.89908 0.90710 0.10125 0.15299 0.15878 1.17424 0.81419 0.72415 0.65200 0.88449 0.90085 0.89902 0.12886 0.19080 0.16085 1.17430 0.81422 0.72872 0.66215 0.94709 0.88845 0.80480 0.16384 0.13264 0.10517 1.17458 0.81414 0.79036 0.24247 0.83828 0.77456 0.86116 0.06966 0.14818 0.11780 1.17427 0.81422 0.72160 0.63685 0.90653 0.86801 0.89073 0.15641 0.07397 0.15725 1.17425 0.81410 0.72255 0.67549 0.86834 0.89283 0.92084 0.08589 0.16733 0.21850 1.17429 0.81426 0.72238 0.63010 0.89831 0.86856 0.89013 0.13583 0.06259 0.16274 1.17472 0.81380 0.79375 0.37846 0.91493 0.82047 0.68781 0.02590 0.02073 0.12484 1.17431 0.81422 0.72122 0.64948 0.85101 0.88159 0.91631 0.06299 0.14570 0.18678 1.17426 0.81412 0.72404 0.66499 0.86555 0.91514 0.90188 0.07584 0.19912 0.19235 1.17427 0.81427 0.72174 0.63841 0.88071 0.92819 0.85423 0.09231 0.17436 0.11442 1.17426 0.81422 0.72115 0.63683 0.85516 0.92079 0.89001 0.05559 0.16711 0.14982 1.17433 0.81423 0.72489 0.61601 0.87027 0.89942 0.87602 0.06897 0.16539 0.13651 1.17424 0.81416 0.72787 0.63975 0.84345 0.93752 0.90781 0.09462 0.20593 0.13187 1.17430 0.81428 0.72338 0.61390 0.85918 0.90462 0.88974 0.05937 0.17234 0.14791 1.17474 0.81387 0.81346 0.25290 0.93075 0.72981 0.74117 0.11694 0.12753 0.10388 1.17426 0.81436 0.72477 0.68448 0.88513 0.91663 0.89762 0.16975 0.22810 0.19810 0.51894 0.23698 0.51520 0.25939 0.51425 0.26320 0.51202 0.24758 0.51273 0.26737 0.50872 0.25114 0.50990 0.24105 0.50663 0.24793 0.51565 0.26831 0.51240 0.28592 0.51384 0.23294 0.50993 0.24363 0.50469 0.25089 0.51335 0.27946 0.51617 0.28398 0.51391 0.29275 0.51362 0.28581 0.51082 0.25334 0.50264 0.26155 0.51235 0.24483 0.51211 0.26486 0.51289 0.27898 0.51124 0.23557 0.51379 0.29123 0.51492 0.33255 0.51065 0.24281 0.50490 0.24947 0.51374 0.29062 0.51209 0.26867 0.51094 0.28124 0.51099 0.26738 0.51109 0.28458 0.47417 0.15292 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266214 -0.234866 -0.439776 -0.237386 -0.186957 0.006075 -0.486338 -0.438407 -0.529454 -0.421391 0.168824 -0.399861 -0.540137 -0.359192 0.244598 -0.403620 -0.527282 -0.392911 -0.384948 -0.346033 -0.477217 -0.359017 0.194936 -0.693189 0.244081 0.225406 0.222548 0.240396 0.219896 0.240146 0.249050 0.245445 0.216039 0.201686 0.253218 0.246432 0.244423 0.207190 0.199858 0.193347 0.200567 0.235830 0.235807 0.242821 0.223028 0.208131 0.253189 0.194975 0.152531 0.246545 0.245625 0.195638 0.219237 0.207816 0.221627 0.204328 0.372907 0.00000 -1.57884055e+00 1.66043643e+00 -3.19282007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0130 4.2204 -0.8115 5.8800 -180.8828 -138.6309 -144.4197 -5.6282 9.5648 0.8836 -26.2383 16.0135 10.2247 -5.6282 9.5648 0.8836 -212.3031 44.4791 11.0429 40.6605 49.9384 34.0636 20.0088 6.5036 1.9659 -19.4650 -11490.1331 -3039.1834 -1159.4755 -13.1257 231.9457 -101.3727 148.8703 -2.7778 109.1416 -2209.4987 -1816.2753 -684.5948 18.7457 -5.5290 12.1347 0 -1098.0788975 8.437E-9 1.337E-5 -19.5075198,11.9056755,7.6018444,-4.1844393,7.1111711,0.6569411 C01 [X(C19H33N1O4)] -1.5788405 1.6604364 -0.319282 @ -0.000019597 0.000020417 0.000001825 0.000019075 0.000025744 0.000022823 0.000010180 -0.000020557 -0.000001993 0.000013349 0.000004895 -0.000010796 -0.000026875 -0.000016019 0.000033112 0.000013672 0.000033662 -0.000005192 -0.000009693 0.000009454 -0.000013647 0.000014537 -0.000010313 -0.000033507 0.000020146 -0.000001069 0.000001722 0.000020864 -0.000000310 -0.000001040 0.000013195 -0.000043710 -0.000016702 0.000009413 -0.000021202 0.000007792 -0.000015616 0.000008190 -0.000036594 0.000007371 0.000008020 0.000005344 0.000005769 -0.000050134 -0.000047423 0.000004308 -0.000006984 -0.000023847 -0.000009103 -0.000003236 0.000033550 -0.000013346 0.000014900 0.000012576 0.000011742 0.000007595 -0.000010488 -0.000004859 0.000001742 0.000007531 -0.000021086 -0.000022591 -0.000002089 -0.000003571 -0.000012575 -0.000001901 -0.000020338 0.000015886 0.000045260 0.000006503 0.000007826 0.000005079 -0.000011122 -0.000016616 -0.000000957 -0.000001348 -0.000003147 0.000000569 0.000000323 -0.000003954 -0.000011757 -0.000009558 0.000003672 -0.000006720 0.000000815 0.000010042 -0.000005808 -0.000002100 -0.000008811 0.000000777 -0.000004364 -0.000008511 -0.000001790 0.000002051 0.000002918 -0.000000329 -0.000009393 0.000006345 -0.000000021 -0.000005820 0.000001596 -0.000000548 -0.000013094 0.000007840 0.000007351 0.000000667 -0.000005521 0.000009492 0.000013365 0.000000595 0.000024094 -0.000000917 0.000004423 -0.000004139 0.000004947 -0.000002025 0.000011069 -0.000002894 -0.000005184 0.000021174 -0.000004921 0.000008539 0.000009636 0.000001014 0.000004740 -0.000010615 0.000011619 0.000015232 -0.000014042 -0.000000807 -0.000000335 0.000010714 -0.000002291 0.000005005 0.000010316 -0.000000613 0.000001261 -0.000003952 -0.000000336 -0.000006312 0.000000345 0.000002142 0.000003330 -0.000008696 -0.000004961 -0.000001445 -0.000007917 0.000003930 0.000005232 0.000006612 0.000007330 0.000009031 -0.000001607 0.000002894 0.000009872 -0.000000345 0.000004309 0.000011342 -0.000002382 -0.000000342 -0.000000115 -0.000002524 0.000001284 0.000002719 0.000000328 -0.000002742 -0.000000157 0.000000561 -0.000005104 -0.000001229 -0.000000286 306.2075999999998 AuxInfo=1/0/N:24,22,20,16,14,19,18,12,17,21,8,7,13,9,10,6,15,11,23,5,2,1,3,4/CRV:17.3,18.3,19.3,21.1,22.1,24.1/rA:57O1O1OO1NCCCCCC3CCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s1s5s9;s10;s8;s12;s2s13;s14;s15;s16;s17;s19;s18;s20;s3s4s21;s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000191636 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C19H33NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:24,22,20,16,14,19,18,12,17,21,8,7,13,9,10,6,15,11,23,5,2,1,3,4/CRV:17.3,18.3,19.3,21.1,22.1,24.1/rA:57O1O1OO1NCCCCCC3CCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s1s5s9;s10;s8;s12;s2s13;s14;s15;s16;s17;s19;s18;s20;s3s4s21;s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19855.inp" -scrdir="/scratch/" chk=000191636-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 000191636 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000355 0.000073 0.103126 0.022871 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.911456e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2227.2478304034 306 708 306 93 93 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 57 57 57 1.00e+00 60 F C19H33NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2075999999998 AuxInfo=1/0/N:24,22,20,16,14,19,18,12,17,21,8,7,13,9,10,6,15,11,23,5,2,1,3,4/CRV:17.3,18.3,19.3,21.1,22.1,24.1/rA:57O1O1OO1NCCCCCC3CCCC3CCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s1s5s9;s10;s8;s12;s2s13;s14;s15;s16;s17;s19;s18;s20;s3s4s21;s22;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3454881 0.1238672 0.1051606 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= 22155 NPrTT= 110349 LenC2= 18955 LenP2D= 57326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.89D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 293 293 293 293 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1097.42533581849 -1097.62973466050 -0.204398842011 -1097.75784048774 -0.128105827236 -1096.78935825023 0.968482237510 -1098.00277027381 -1.213412023583 -1098.07093975348 -0.068169479671 -1098.07786194457 -0.006922191081 -1098.07864983165 -0.000787887084 -1098.07868950357 -0.000039671919 -1098.07869557492 -0.000006071351 -1098.07875627547 -0.000060700549 -1098.07876007410 -0.000003798631 -1098.07875743579 0.000002638305 -1098.07876049332 -0.000003057527 -1098.07876060066 -0.000000107344 -1098.07876060157 -0.000000000907 -1098.07876060176 -0.000000000193 -1098.07876060183 -0.000000000061 -1098.07876060 18 1.092521883426e+03 -7.014112271830e+03 2.596263797399e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303760 IEndB= 303760 NGot= 939524096 MDV= 939330919 LenX= 939330919 LenY= 939236842 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523216 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= 740000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 2.49D+02 6.34D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.09D+02 2.80D+00. 171 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 2.63D-01 4.30D-02. 171 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 1.01D-04 7.22D-04. 79 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 5.37D-09 4.07D-06. 3 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 2.44D-13 2.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 766 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.998 5.687 209.069 2.916 -11.214 186.197 381.919 15.146 350.911 21.368 -31.908 336.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10825.500S 2017-10-20T02:26:06.000+02:00 -18.81225 -18.77042 -18.76869 -18.71906 -14.02037 -10.03865 -10.00297 -9.98366 -9.94663 -9.92391 -9.92249 -9.91583 -9.91365 -9.91018 -9.90980 -9.90441 -9.89906 -9.89721 -9.89122 -9.88956 -9.88922 -9.88691 -9.88533 -9.88320 -1.01624 -0.96584 -0.93610 -0.93258 -0.85730 -0.74620 -0.73787 -0.73203 -0.72285 -0.69706 -0.69291 -0.65884 -0.65343 -0.62718 -0.60712 -0.58412 -0.56580 -0.55308 -0.53852 -0.53163 -0.52032 -0.49726 -0.47858 -0.47643 -0.45946 -0.44791 -0.44531 -0.43245 -0.43064 -0.42542 -0.41432 -0.40611 -0.40303 -0.39685 -0.39277 -0.38951 -0.38268 -0.38029 -0.37511 -0.36766 -0.36227 -0.35705 -0.35034 -0.34833 -0.34424 -0.33821 -0.33707 -0.33284 -0.33040 -0.32359 -0.32015 -0.31590 -0.31222 -0.30475 -0.30248 -0.29852 -0.29677 -0.29161 -0.28440 -0.28339 -0.28233 -0.27665 -0.27598 -0.27464 -0.26780 -0.23438 -0.21513 -0.19553 -0.18902 -0.07789 -0.05231 -0.00855 0.01359 0.04931 0.05516 0.07300 0.08126 0.08487 0.09118 0.10023 0.10390 0.10398 0.10858 0.10952 0.11298 0.11817 0.12087 0.12521 0.12939 0.13227 0.13770 0.13952 0.14107 0.14671 0.15048 0.15234 0.15743 0.15958 0.16019 0.16308 0.16778 0.17154 0.17417 0.17644 0.17701 0.17945 0.18485 0.18697 0.18948 0.19609 0.19789 0.20127 0.20897 0.21139 0.21301 0.21903 0.22026 0.22742 0.23209 0.23248 0.23555 0.23812 0.24455 0.24599 0.25278 0.25930 0.26131 0.26983 0.27569 0.27625 0.28533 0.28945 0.29248 0.30196 0.30802 0.31127 0.31275 0.31850 0.32695 0.32900 0.33352 0.33487 0.33881 0.34466 0.35059 0.35963 0.36367 0.37921 0.38077 0.39017 0.39142 0.40127 0.40521 0.40924 0.41665 0.42039 0.42399 0.42811 0.43427 0.44151 0.44886 0.45278 0.46005 0.46505 0.46892 0.47996 0.48633 0.49132 0.49605 0.49979 0.50161 0.51172 0.52048 0.52190 0.52521 0.54634 0.54850 0.56646 0.57844 0.58893 0.60187 0.60803 0.61512 0.62834 0.65227 0.67810 0.68561 0.70141 0.71775 0.72074 0.75431 0.77097 0.77578 0.78217 0.80023 0.80857 0.82985 0.83724 0.84401 0.85452 0.86148 0.87212 0.89089 0.89583 0.89857 0.91854 0.92663 0.93578 0.93777 0.95399 0.96204 0.97434 0.98615 0.99398 1.00495 1.01415 1.02274 1.03292 1.04263 1.05508 1.06715 1.07645 1.07704 1.08206 1.09232 1.09587 1.10620 1.11160 1.11974 1.14608 1.15240 1.15802 1.16180 1.17145 1.18616 1.19195 1.20321 1.20963 1.22924 1.23313 1.23960 1.27220 1.28620 1.31774 1.32507 1.33454 1.35982 1.38487 1.40789 1.44355 1.45688 1.49055 1.50585 1.59250 1.63667 1.71034 1.71380 1.76030 22.38528 22.41589 22.43730 22.50850 22.52140 22.52826 22.57400 22.59272 22.59441 22.62190 22.63511 22.65404 22.66016 22.66630 22.67453 22.67775 22.68358 22.68611 22.69100 31.54090 41.47001 41.54059 41.55840 41.58183 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266266 -0.234713 -0.439811 -0.237385 -0.186934 0.005744 -0.486340 -0.438274 -0.529254 -0.421266 0.168845 -0.399697 -0.540055 -0.359179 0.244212 -0.403406 -0.527058 -0.392901 -0.384923 -0.346092 -0.477131 -0.359015 0.194972 -0.693194 0.244181 0.225415 0.222551 0.240354 0.219874 0.240084 0.249006 0.245405 0.216047 0.201607 0.253132 0.246423 0.244409 0.207141 0.199839 0.193307 0.200490 0.235795 0.235765 0.242792 0.222984 0.208108 0.253187 0.195000 0.152547 0.246518 0.245595 0.195642 0.219253 0.207820 0.221622 0.204325 0.372902 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 O O O O N C C C C C C C C C C C C C C C C C C C -0.266266 -0.234713 -0.066909 -0.237385 -0.186934 0.249925 -0.038374 0.021954 -0.040164 0.040186 0.168845 0.055041 -0.049223 0.047801 0.244212 -0.009609 -0.055498 0.072875 0.076372 0.001455 0.014982 0.055880 0.194972 -0.059427 0.00000 -1.55626161e+00 -1.70667195e+00 1.31256849e-01 2.62998483e+02 5.68706649e+00 2.09068917e+02 2.91594961e+00 -1.12135572e+01 1.86197407e+02 -13.6127 -10.0592 -0.0009 -0.0008 -0.0007 2.5284 12.9559 17.4194 23.7380 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3271 16.9636 23.5646 33.2627 40.2714 52.5049 56.4946 64.1657 66.9099 68.3958 75.8376 80.6637 96.8656 126.2815 138.6294 145.2952 146.4575 159.7930 180.2338 188.7626 206.6665 218.2280 227.5343 230.6408 251.5741 289.4752 324.9392 337.9242 357.9014 396.2623 410.3780 419.4518 426.0393 457.5326 475.1072 493.0670 511.5587 527.4141 566.7366 587.8220 590.9814 633.4509 642.7446 644.9506 703.2782 716.8310 723.2009 743.5681 782.0485 786.7931 797.9070 814.2458 834.9459 838.4425 864.5604 883.0729 894.8447 902.8989 914.3943 933.0697 951.3502 952.0012 978.4178 989.7475 1007.0232 1018.6260 1022.6805 1040.2368 1047.6726 1055.9203 1058.5183 1070.7421 1076.2641 1089.6833 1097.2363 1102.3294 1115.5802 1118.0317 1122.4857 1145.1962 1151.7324 1156.6281 1179.8986 1200.6262 1204.9216 1206.4054 1223.7747 1237.3649 1239.5164 1246.6881 1255.6095 1262.1877 1273.1454 1278.2713 1282.3208 1283.2404 1292.3784 1298.4854 1303.6197 1305.0672 1308.9466 1325.5857 1328.3975 1338.4360 1348.9692 1352.5610 1353.6789 1358.7797 1362.9178 1364.4121 1371.8820 1390.3139 1393.6598 1426.9281 1430.5295 1436.9982 1453.6545 1456.7589 1465.5110 1467.3127 1471.4310 1473.3067 1473.8915 1474.4752 1477.7191 1482.7447 1483.8971 1484.8114 1492.2779 1620.5427 1635.1975 1667.2543 2929.0330 2940.2537 2944.6174 2961.0505 2966.9300 2969.8350 2971.1079 2972.6687 2974.3995 2976.4032 2983.8875 2985.8733 2992.0720 2999.6478 3003.5746 3004.0995 3009.4508 3009.9043 3011.2734 3017.8193 3022.4939 3025.3396 3039.8122 3052.3705 3054.9406 3060.8624 3062.8164 3067.3114 3073.5568 3074.2263 3074.3280 3090.4550 3493.2811 5.2610 4.4891 4.8370 5.0960 5.4801 6.9469 4.1384 1.9734 2.9827 4.5343 2.7782 3.4289 4.0364 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1.0947 1.0987 1.1000 1.1014 1.1007 1.0991 1.0994 1.0992 1.1000 1.0637 0.0005 0.0008 0.0016 0.0033 0.0052 0.0113 0.0078 0.0048 0.0079 0.0125 0.0094 0.0131 0.0223 0.0222 0.0272 0.0343 0.0249 0.0470 0.0575 0.0594 0.0758 0.0796 0.0350 0.0860 0.1502 0.1266 0.1515 0.1967 0.2520 0.2897 0.3176 0.2647 0.3101 0.2849 0.3882 0.4526 0.3121 0.4892 0.5837 0.5806 0.6683 0.7303 0.6602 0.4449 0.5568 0.3879 0.3654 0.4475 0.6707 0.6165 0.6104 0.7517 0.7031 0.7329 1.4079 0.9142 0.8945 0.9787 1.0847 1.1861 0.8050 0.9419 1.8835 1.1944 1.1320 1.3000 1.3093 1.3700 1.6088 1.2318 1.1853 1.4619 1.5863 1.7562 1.2459 1.5450 1.6083 1.6750 1.6974 1.3083 1.4664 1.0343 1.2124 1.2964 1.2007 1.3250 1.2766 1.3152 1.2306 1.6019 1.1721 1.2389 1.2891 1.2887 1.0292 1.2809 1.1382 1.2285 1.3949 1.4102 1.3868 1.4515 1.4376 1.4898 1.5015 1.6564 1.6148 1.8702 1.6241 1.7360 1.6195 1.3866 2.6687 1.3060 1.3194 1.3313 1.3514 1.3592 1.3725 1.3606 1.3712 1.3553 1.4026 1.3875 1.3418 1.3873 1.4033 1.4190 1.4360 11.9650 16.2058 13.2470 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