Gaussian 09 GINC-KIMIK2108 CBGUSER 000152321 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2121999999998 0 1 AuxInfo=1/0/N:19,18,23,11,14,12,16,9,20,10,17,4,6,5,13,22,15,21,8,7,3,1,2/CRV:15.3,16.3,17.3,18.3,21.1,22.1/rA:51O1OO1CCCCCCCCCC3CC3CCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s11s13;s1s7;s12s15;s8;s7;s8;s17;s2s13;s3s20s21;s2;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8922.inp" -scrdir="/scratch/" chk=000152321.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152321 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 23 23 23 15 21 23 22 5 6 11 24 8 9 25 7 12 26 10 15 18 13 17 19 10 27 28 29 30 14 31 32 16 33 34 14 21 35 36 16 37 38 20 39 40 41 42 43 44 45 46 22 47 48 22 49 50 51 1.2238 1.3786 1.4144 1.2307 1.5609 1.5306 1.5304 1.0955 1.5798 1.5562 1.1026 1.5419 1.5249 1.1042 1.5246 1.518 1.5399 1.5473 1.5539 1.547 1.5404 1.0948 1.0954 1.0978 1.0969 1.5236 1.0962 1.0977 1.536 1.0944 1.0953 1.5193 1.3537 1.0967 1.0959 1.5194 1.0937 1.0921 1.5147 1.0991 1.0966 1.0954 1.0968 1.0931 1.0941 1.0952 1.0962 1.5022 1.0958 1.0942 1.4916 1.0956 1.0956 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 5 5 5 6 6 11 4 4 4 8 8 9 4 4 4 7 7 12 6 6 6 10 10 15 5 5 5 13 13 17 5 5 5 10 10 27 7 7 7 9 9 29 4 4 4 14 14 31 6 6 6 16 16 33 8 8 14 11 11 11 13 13 35 1 1 7 12 12 12 15 15 37 8 8 8 20 20 39 7 7 7 41 41 42 8 8 8 44 44 45 17 17 17 22 22 47 2 2 13 3 3 20 2 2 2 49 49 50 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 22 22 22 23 23 23 23 23 23 23 6 11 24 11 24 24 8 9 25 9 25 25 7 12 26 12 26 26 10 15 18 15 18 18 13 17 19 17 19 19 10 27 28 27 28 28 9 29 30 29 30 30 14 31 32 31 32 32 16 33 34 33 34 34 14 21 21 13 35 36 35 36 36 7 16 16 15 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 22 47 48 47 48 48 13 22 22 20 21 21 49 50 51 50 51 51 110.7882 108.4086 109.9697 109.8466 111.7904 109.1552 107.6573 112.9033 111.8486 105.7328 114.1118 106.1405 105.2502 111.6748 119.9977 106.591 104.1644 108.5271 105.3378 107.7221 98.2949 115.9779 116.6235 111.3311 106.5614 109.6704 107.7491 111.8259 110.5486 108.4364 108.6125 113.9277 110.0427 110.0204 108.7268 107.4473 106.3705 111.0017 110.244 110.7294 109.2328 109.6288 105.867 110.9951 110.11 110.3348 108.6385 109.7703 106.8903 102.7201 112.6594 111.6887 110.9562 111.1087 107.7258 114.1814 123.2962 122.5005 112.3286 109.7713 108.4752 109.0678 111.1917 105.7959 124.7366 123.9014 111.3461 103.017 111.0889 111.6159 108.8419 111.0711 110.9239 113.1758 109.5793 110.8333 108.1522 108.369 106.4767 112.4326 110.1693 112.8986 106.2956 107.4204 107.2739 112.4263 111.6241 111.4943 107.266 106.775 106.9349 109.7743 109.1408 112.3016 108.5321 108.9784 108.029 125.3546 114.0704 120.524 120.9935 120.2562 118.6418 111.4478 111.4859 108.1293 109.8864 107.8551 107.8851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 21 6 6 6 11 11 11 24 24 24 5 5 5 11 11 11 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 9 9 9 25 25 25 4 4 4 8 8 8 25 25 25 4 4 4 12 12 12 26 26 26 4 4 4 7 7 7 26 26 26 6 6 6 15 15 15 18 18 18 6 6 10 10 18 18 6 6 6 10 10 10 15 15 15 5 5 17 17 19 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 17 17 17 5 5 5 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 21 21 21 8 8 14 14 1 1 1 7 7 7 8 8 8 39 39 39 40 40 40 17 17 47 47 48 48 2 2 13 13 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 21 21 21 21 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 13 22 49 50 51 8 9 25 8 9 25 8 9 25 7 12 26 7 12 26 7 12 26 14 31 32 14 31 32 14 31 32 13 17 19 13 17 19 13 17 19 10 27 28 10 27 28 10 27 28 10 15 18 10 15 18 10 15 18 16 33 34 16 33 34 16 33 34 9 29 30 9 29 30 9 29 30 1 16 1 16 1 16 41 42 43 41 42 43 41 42 43 14 21 14 21 14 21 20 39 40 20 39 40 20 39 40 44 45 46 44 45 46 44 45 46 7 29 30 7 29 30 7 29 30 13 35 36 13 35 36 13 35 36 15 37 38 15 37 38 15 37 38 11 35 36 11 35 36 2 22 2 22 12 37 38 12 37 38 22 47 48 22 47 48 22 47 48 3 21 3 21 3 21 3 20 3 20 -89.9984 92.6028 61.8512 -61.3374 -179.7726 177.978 -51.6913 62.3486 55.4849 -174.1844 -60.1445 -62.8264 67.5043 -178.4558 61.4785 -176.2797 -56.8937 -177.1427 -54.9009 64.4851 -58.1514 64.0904 -176.5236 -57.6309 -177.9664 64.2805 -178.1028 61.5617 -56.1914 62.0224 -58.3131 -176.0662 -50.5152 -170.9 69.8128 -179.692 59.9232 -59.364 64.8702 -55.5146 -174.8018 48.5265 -73.8691 169.2433 178.2311 55.8356 -61.0521 -65.8112 171.7933 54.9056 -65.1484 173.3841 60.338 163.9184 42.4508 -70.5953 52.0613 -69.4062 177.5477 -170.1269 70.43 -50.9764 -44.2862 -163.7292 74.8644 69.8585 -49.5846 -170.991 58.1308 -63.0446 -179.8621 167.3759 46.2005 -70.6171 -70.0729 168.7517 51.9342 155.219 -26.1858 40.5619 -140.8428 -84.4383 94.1569 59.893 178.2548 -61.841 -176.4794 -58.1176 61.7867 -48.3067 70.0552 -170.0406 49.432 -132.2349 168.1003 -13.5666 -72.936 105.3971 165.0838 44.2898 -72.932 45.2536 -75.5404 167.2377 -73.6033 165.6027 48.3809 -51.7504 68.8472 -171.6239 69.2957 -170.1067 -50.5778 -170.5268 -49.9292 69.5997 -52.0015 69.7667 -174.6477 71.1138 -167.1181 -51.5324 -174.1463 -52.3782 63.2075 57.213 -64.3156 -179.4713 178.4176 56.889 -58.2668 -65.0272 173.4442 58.2884 26.2923 -90.0942 145.5362 146.9143 30.5278 -93.8418 -93.2623 150.3511 25.9815 -53.8572 68.0725 -175.6375 127.7948 -110.2755 6.0145 177.1401 -5.6172 -4.6629 172.5798 178.9989 -63.0248 59.3777 0.3897 118.366 -119.2314 -57.0335 -175.8691 64.3652 64.5659 -54.2697 -174.0354 179.6136 60.778 -58.9877 -146.1998 37.5774 -26.99 156.7872 90.4276 -85.7952 -5.5804 170.6711 176.8824 -6.8661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16899 LenP2D= 53739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.26D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00203 0.00242 0.00258 0.00440 0.00466 0.00515 0.00576 0.00616 0.00720 0.00930 0.01183 0.01301 0.01384 0.01614 0.01968 0.01992 0.02371 0.02688 0.02865 0.03144 0.03344 0.03391 0.03522 0.04012 0.04096 0.04221 0.04326 0.04453 0.04646 0.04711 0.04739 0.04817 0.04956 0.05032 0.05050 0.05162 0.05264 0.05298 0.05348 0.05445 0.05464 0.05583 0.05613 0.05690 0.05721 0.05954 0.06041 0.06118 0.06771 0.07297 0.07433 0.07855 0.07910 0.07952 0.08222 0.08312 0.08456 0.08492 0.08600 0.08836 0.09448 0.09606 0.10194 0.10618 0.10867 0.11092 0.11457 0.11783 0.12587 0.13204 0.14040 0.14628 0.15440 0.15752 0.15904 0.15974 0.16000 0.16007 0.16019 0.16024 0.16102 0.16645 0.17037 0.18746 0.19185 0.19766 0.20136 0.21595 0.22401 0.22639 0.24910 0.24996 0.25069 0.26117 0.26632 0.26676 0.27039 0.27826 0.27883 0.28080 0.28133 0.28418 0.28842 0.29071 0.29321 0.29648 0.29885 0.30083 0.30445 0.30957 0.31486 0.31794 0.33214 0.33412 0.33797 0.33925 0.33936 0.33973 0.34035 0.34060 0.34084 0.34092 0.34108 0.34114 0.34160 0.34170 0.34191 0.34201 0.34216 0.34232 0.34282 0.34290 0.34305 0.34331 0.34362 0.34423 0.34514 0.34631 0.34697 0.35178 0.41291 0.41787 0.51096 0.58888 0.89885 0.93563 RFO step: Lambda=-1.88614163D-08. 1 2 0.00070064 0.00000066 0.00000063 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 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 2.36985 2.67053 2.79858 2.40044 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1.91642 1.90034 1.90262 1.86884 1.96205 1.90554 1.94940 1.88018 1.87752 1.88641 1.95205 1.93645 1.93350 1.88482 1.87222 1.88193 1.96897 1.94950 1.93138 1.88533 1.87014 1.85297 2.05248 2.07368 2.14471 2.10946 2.14041 2.03108 1.92899 1.92973 1.82580 1.92358 1.91532 1.93845 -2.36662 0.93800 0.98541 -1.14929 3.04582 3.11496 -0.91110 1.11078 0.98026 -3.04580 -1.02392 -1.09416 1.16296 -3.09835 1.02455 -3.09158 -0.99033 3.14110 -0.97503 1.12622 -1.05564 1.11141 -3.07052 -0.97263 -3.09622 1.14284 -3.07026 1.08935 -0.95478 1.11727 -1.00632 -3.05045 -0.87780 -2.96382 1.20702 -3.13225 1.06492 -1.04743 1.12518 -0.96084 -3.07319 0.89917 -1.23821 3.01373 -3.11950 1.02630 -1.00493 -1.10756 3.03824 1.00701 -1.08392 3.03937 1.08975 2.88159 0.72169 -1.22792 0.93435 -1.22555 3.10802 -2.93786 1.23861 -0.86322 -0.70053 -2.80724 1.37412 1.24348 -0.86323 -2.96506 0.98747 -1.11370 3.12043 2.97285 0.87169 -1.17737 -1.21547 2.96655 0.91749 2.67601 -0.47030 0.61443 -2.53189 -1.53787 1.59900 0.98319 3.06860 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-0.00038 -0.00053 -0.00048 -0.00048 -0.00050 -0.00045 -0.00045 -0.00019 -0.00019 -0.00020 -0.00016 -0.00017 -0.00018 -0.00020 -0.00021 -0.00021 -0.00004 0.00004 -0.00001 -0.00005 0.00003 -0.00002 -0.00004 0.00004 -0.00001 -0.00012 -0.00012 -0.00017 -0.00008 -0.00008 -0.00013 -0.00012 -0.00012 -0.00017 0.00002 0.00005 0.00003 -0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00007 0.00004 -0.00003 0.00008 -0.00005 0.00006 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00001 -0.00001 0.00043 0.00063 0.00039 0.00060 0.00043 0.00063 -0.00048 -0.00048 -0.00052 -0.00028 -0.00028 -0.00032 -0.00044 -0.00044 -0.00047 -0.00052 -0.00048 -0.00051 -0.00067 -0.00063 -0.00066 -0.00058 -0.00055 -0.00057 0.00008 0.00005 0.00009 0.00014 0.00010 0.00015 0.00013 0.00009 0.00014 -0.00022 -0.00016 -0.00022 -0.00018 -0.00012 -0.00018 -0.00018 -0.00012 -0.00018 0.00009 0.00010 0.00012 0.00013 0.00014 0.00016 0.00015 0.00016 0.00018 -0.00016 -0.00022 -0.00015 -0.00036 -0.00042 -0.00036 -0.00029 -0.00027 -0.00008 -0.00006 0.00003 0.00001 -0.00003 -0.00008 -0.00010 -0.00014 -0.00036 -0.00039 -0.00042 -0.00035 -0.00038 -0.00040 -0.00032 -0.00036 -0.00038 0.00053 0.00070 0.00058 0.00076 0.00064 0.00081 -0.00024 -0.00042 -0.00026 -0.00043 2.36987 2.67041 2.79866 2.40047 2.95853 2.91180 2.91607 2.09888 2.99878 2.94596 2.10840 2.94369 2.93456 2.10978 2.91245 2.91192 2.95312 2.91001 2.94395 2.95439 2.93662 2.09145 2.08885 2.09489 2.09011 2.92037 2.09201 2.09773 2.94238 2.08509 2.09061 2.86409 2.61528 2.10095 2.08209 2.92425 2.09250 2.08807 2.90510 2.09571 2.08859 2.08776 2.08782 2.08434 2.08593 2.08694 2.08710 2.88166 2.08768 2.09643 2.81606 2.09339 2.07976 2.08092 2.05724 1.88807 1.92053 1.91339 1.94996 1.90372 1.88804 1.98089 1.96144 1.83811 1.96665 1.84012 1.86315 1.97142 2.10684 1.85186 1.81871 1.84616 1.85066 1.90206 1.76420 1.98778 2.04097 1.93750 1.82765 1.90129 1.89107 1.94707 1.91788 1.88949 1.91701 1.98368 1.91608 1.91325 1.90374 1.88769 1.85479 1.92238 1.90442 1.93677 1.91339 1.92201 1.86386 1.95250 1.92458 1.90461 1.90505 1.90948 1.86554 1.79152 1.96596 1.93881 1.95580 1.93986 1.87302 2.04809 2.14293 2.08971 1.96590 1.89297 1.94343 1.89267 1.90770 1.85726 2.20605 2.18809 1.88904 1.84639 1.94922 2.00052 1.88166 1.92667 1.85718 1.97735 1.89510 1.91641 1.90034 1.90262 1.86886 1.96206 1.90557 1.94938 1.88018 1.87750 1.88640 1.95211 1.93646 1.93346 1.88481 1.87220 1.88192 1.96888 1.94956 1.93132 1.88537 1.87018 1.85299 2.05248 2.07376 2.14464 2.10949 2.14043 2.03102 1.92905 1.92971 1.82569 1.92336 1.91544 1.93864 -2.36763 0.93699 0.98330 -1.15114 3.04381 3.11510 -0.91089 1.11099 0.98044 -3.04556 -1.02367 -1.09399 1.16319 -3.09810 1.02446 -3.09165 -0.99040 3.14100 -0.97511 1.12614 -1.05576 1.11132 -3.07062 -0.97245 -3.09606 1.14301 -3.07007 1.08950 -0.95462 1.11746 -1.00616 -3.05027 -0.87823 -2.96421 1.20664 -3.13278 1.06444 -1.04791 1.12468 -0.96129 -3.07364 0.89898 -1.23841 3.01353 -3.11966 1.02614 -1.00511 -1.10776 3.03804 1.00679 -1.08396 3.03941 1.08974 2.88154 0.72172 -1.22795 0.93431 -1.22551 3.10800 -2.93799 1.23848 -0.86339 -0.70061 -2.80732 1.37399 1.24336 -0.86335 -2.96523 0.98749 -1.11366 3.12046 2.97282 0.87168 -1.17739 -1.21547 2.96657 0.91750 2.67594 -0.47027 0.61440 -2.53180 -1.53792 1.59906 0.98317 3.06861 -1.12932 3.13774 -1.06000 1.02525 -0.92783 1.15761 -3.04032 0.82578 -2.39133 2.89501 -0.32210 -1.29454 1.77153 2.90429 0.79080 -1.24714 0.82877 -1.28472 2.96052 -1.24806 2.92164 0.88370 -0.97109 1.13471 -3.05882 1.12075 -3.05663 -0.96698 -3.06825 -0.96245 1.12720 -0.92932 1.16641 -3.07099 1.21485 -2.97260 -0.92681 -3.05811 -0.96237 1.08341 0.91093 -1.18410 3.06117 3.04574 0.95072 -1.08720 -1.20171 2.98645 0.94854 0.39607 -1.64654 2.52297 2.50976 0.46714 -1.64652 -1.67779 2.56278 0.44911 -0.86255 1.23265 -3.03260 2.35215 -1.83583 0.18211 -3.07236 -0.10091 -0.00802 2.96343 -3.09679 -1.00917 1.01273 0.04936 2.13698 -2.12431 -0.93876 -3.06654 1.15618 1.17178 -0.95600 -3.01647 -3.07818 1.07723 -0.98324 -2.71166 0.50012 -0.54808 2.66370 1.44176 -1.62964 -0.08710 2.98294 -3.05658 0.01346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000005 0.005058 0.000701 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.492460e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 23 23 23 15 21 23 22 5 6 11 24 8 9 25 7 12 26 10 15 18 13 17 19 10 27 28 29 30 14 31 32 16 33 34 14 21 35 36 16 37 38 20 39 40 41 42 43 44 45 46 22 47 48 22 49 50 51 1.2541 1.4132 1.4809 1.2703 1.5656 1.5409 1.5431 1.1107 1.5868 1.5589 1.1157 1.5577 1.5529 1.1164 1.5412 1.5409 1.5627 1.5399 1.5579 1.5634 1.554 1.1067 1.1054 1.1086 1.106 1.5454 1.107 1.1101 1.557 1.1034 1.1063 1.5156 1.3839 1.1118 1.1018 1.5474 1.1073 1.105 1.5373 1.109 1.1052 1.1048 1.1048 1.103 1.1038 1.1044 1.1044 1.5249 1.1048 1.1094 1.4902 1.1078 1.1006 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 5 5 5 6 6 11 4 4 4 8 8 9 4 4 4 7 7 12 6 6 6 10 10 15 5 5 5 13 13 17 5 5 5 10 10 27 7 7 7 9 9 29 4 4 4 14 14 31 6 6 6 16 16 33 8 8 14 11 11 11 13 13 35 1 1 7 12 12 12 15 15 37 8 8 8 20 20 39 7 7 7 41 41 42 8 8 8 44 44 45 17 17 17 22 22 47 2 2 13 3 3 20 2 2 2 49 49 50 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 22 22 22 23 23 23 23 23 23 23 6 11 24 11 24 24 8 9 25 9 25 25 7 12 26 12 26 26 10 15 18 15 18 18 13 17 19 17 19 19 10 27 28 27 28 28 9 29 30 29 30 30 14 31 32 31 32 32 16 33 34 33 34 34 14 21 21 13 35 36 35 36 36 7 16 16 15 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 22 47 48 47 48 48 13 22 22 20 21 21 49 50 51 50 51 51 117.858 108.1771 110.0381 109.6291 111.7273 109.0744 108.1761 113.4996 112.3777 105.3169 112.6794 105.4329 106.7517 112.952 120.7138 106.1036 104.2048 105.7791 106.0348 108.9802 101.0814 113.891 116.9427 111.0094 104.7137 108.948 108.3471 111.5571 109.8849 108.2523 109.8394 113.6543 109.7801 109.6243 109.0791 108.1569 106.2712 110.145 109.1168 110.9693 109.6291 110.1222 106.7893 111.8682 110.2698 109.1283 109.1512 109.4057 106.8873 102.6468 112.6386 111.0878 112.0601 111.1471 107.3139 117.3472 122.7755 119.736 112.6373 108.4613 111.3506 108.4436 109.3031 106.4087 126.3976 125.3674 108.2344 105.7914 111.6824 114.6182 107.8107 110.3897 106.4106 113.296 108.5798 109.8029 108.8812 109.0123 107.0769 112.4173 109.1794 111.6923 107.7263 107.5742 108.0833 111.8443 110.9503 110.7813 107.9921 107.2701 107.8264 112.8136 111.6979 110.6598 108.0215 107.1512 106.1676 117.5984 118.8133 122.8829 120.8631 122.6365 116.3721 110.5231 110.5656 104.6107 110.2131 109.74 111.0648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 21 21 21 6 6 6 11 11 11 24 24 24 5 5 5 11 11 11 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 9 9 9 25 25 25 4 4 4 8 8 8 25 25 25 4 4 4 12 12 12 26 26 26 4 4 4 7 7 7 26 26 26 6 6 6 15 15 15 18 18 18 6 6 10 10 18 18 6 6 6 10 10 10 15 15 15 5 5 17 17 19 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 17 17 17 5 5 5 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 21 21 21 8 8 14 14 1 1 1 7 7 7 8 8 8 39 39 39 40 40 40 17 17 47 47 48 48 2 2 13 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 23 23 23 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 21 21 21 21 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 13 22 49 50 51 8 9 25 8 9 25 8 9 25 7 12 26 7 12 26 7 12 26 14 31 32 14 31 32 14 31 32 13 17 19 13 17 19 13 17 19 10 27 28 10 27 28 10 27 28 10 15 18 10 15 18 10 15 18 16 33 34 16 33 34 16 33 34 9 29 30 9 29 30 9 29 30 1 16 1 16 1 16 41 42 43 41 42 43 41 42 43 14 21 14 21 14 21 20 39 40 20 39 40 20 39 40 44 45 46 44 45 46 44 45 46 7 29 30 7 29 30 7 29 30 13 35 36 13 35 36 13 35 36 15 37 38 15 37 38 15 37 38 11 35 36 11 35 36 2 22 2 22 12 37 38 12 37 38 22 47 48 22 47 48 22 47 48 3 21 3 21 3 21 3 20 3 -135.5974 53.7436 56.46 -65.8494 174.5124 178.4743 -52.202 63.643 56.1648 -174.5116 -58.6665 -62.6909 66.6328 -177.5222 58.7024 -177.1345 -56.7418 179.972 -55.8649 64.5278 -60.4837 63.6794 -175.9279 -55.7277 -177.4001 65.48 -175.9127 62.4149 -54.7049 64.0146 -57.6578 -174.7777 -50.2941 -169.8143 69.157 -179.4646 61.0152 -60.0135 64.4681 -55.0521 -176.0807 51.5187 -70.9444 172.6742 -178.7341 58.8029 -57.5785 -63.4583 174.0786 57.6972 -62.104 174.1429 62.4382 165.103 41.3499 -70.3548 53.5342 -70.219 178.0764 -168.3272 70.9669 -49.4588 -40.1374 -160.8432 78.7311 71.2463 -49.4596 -169.8852 56.5776 -63.8104 178.7875 170.3319 49.9439 -67.4582 -69.6414 169.9706 52.5685 153.324 -26.9464 35.2041 -145.0664 -88.1135 91.616 56.3324 175.8181 -64.7062 179.7797 -60.7347 58.741 -53.1587 66.3269 -174.1973 47.2892 -137.0493 165.8494 -18.4891 -74.1963 101.4652 166.4312 45.3372 -71.4265 47.5012 -73.5928 169.6435 -71.4834 167.4226 50.6589 -55.6099 65.0417 -175.2284 64.2525 -175.0959 -55.3661 -175.7648 -55.1132 64.6167 -53.2511 66.8278 -175.9601 69.5977 -170.3233 -53.1113 -175.2241 -55.1451 62.0669 52.2046 -67.8349 175.4048 174.5185 54.479 -62.2813 -68.8426 171.1179 54.3576 22.688 -94.3458 144.5488 143.7912 26.7573 -94.348 -96.1389 146.8273 25.722 -49.4115 70.6382 -173.7462 134.7892 -105.1611 10.4545 -176.0167 -5.7666 -0.4549 169.7953 -177.4345 -57.8215 58.0268 2.8325 122.4455 -121.7063 -53.7661 -175.677 66.2682 67.1578 -54.753 -172.8078 -176.348 61.7412 -56.3136 -155.3974 28.6144 -31.4363 152.5756 82.5706 -93.4176 -4.9769 170.9336 -175.1144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 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-0.00457 -0.01830 0.00546 -0.00182 0.04479 -0.00879 0.00408 -0.01597 -0.04892 -0.01351 0.02832 0.01327 -0.03693 -0.02111 -0.01508 -0.01071 0.01466 0.01059 0.01714 0.01110 -0.03079 -0.02273 -0.00146 -0.01057 -0.05624 -0.00838 -0.00751 -0.00883 0.00984 -0.02662 -0.00055 -0.02476 0.09220 -0.03621 -0.06082 -0.02471 0.01564 0.01869 -0.03469 0.00904 -0.00520 -0.01061 0.01589 -0.00656 -0.00147 0.01814 -0.01975 0.00806 -0.00542 0.01922 -0.01913 -0.03160 -0.03352 -0.00073 0.04087 0.01281 0.01234 0.01269 -0.01568 -0.05562 0.06305 -0.02610 -0.04281 0.03362 0.01734 0.03305 -0.05061 -0.03904 0.02598 0.02183 0.07465 0.00953 -0.04276 0.00775 -0.02996 0.15543 0.09567 -0.10664 -0.06926 -0.01856 0.25989 0.04260 -0.11786 0.26277 0.02358 -0.01941 -0.22347 0.00868 0.02970 -0.01875 0.17636 -0.17130 0.07321 -0.02049 -0.04291 0.20855 -0.06895 -0.13201 -0.01605 -0.04672 -0.03095 0.52801 -0.07936 0.13389 -0.48179 -0.39014 -0.53828 0.27174 0.13279 -0.21108 -0.27527 0.22259 0.05334 0.09332 0.55670 0.36115 0.37720 -0.02896 -0.22319 -0.05449 -0.08343 0.03146 0.01246 -0.00030 0.03050 -0.02983 0.05464 0.01204 0.07013 0.05759 -0.01828 -0.01107 0.00947 0.00748 -0.04793 0.00894 -0.00358 0.01767 -0.00558 -0.00296 0.00032 0.00014 0.00050 -0.00064 0.00168 0.00047 -0.00021 -0.00080 -0.00062 0.00028 0.00056 0.00079 0.00101 0.00209 -0.00005 0.00018 0.00010 0.00200 -0.00049 0.00002 0.00005 -0.00005 0.00020 0.00017 0.00267 0.00088 -0.00007 0.00007 0.00051 0.00008 0.00020 0.00007 0.00007 -0.00008 0.00006 0.00005 0.00031 -0.00003 0.00017 0.00014 0.00028 -0.00674 0.00008 0.00063 -0.00188 0.00147 -0.00239 -0.00324 0.00584 -0.00076 0.00082 0.00312 -0.00618 0.01823 -0.01512 -0.00193 0.01046 -0.01583 0.00896 0.00945 -0.01439 0.01308 0.01672 0.00770 -0.00290 0.00186 -0.01084 0.00040 -0.01057 0.03589 -0.06804 0.03767 0.01650 -0.01390 0.02990 0.01324 0.00792 0.05359 0.00828 0.02453 0.00277 0.00314 -0.00149 0.00401 -0.00445 -0.03882 0.04501 -0.00911 0.05489 0.04184 -0.00035 0.08680 -0.01005 0.01470 -0.08480 0.04840 -0.07757 -0.00359 -0.00985 0.02025 0.00267 -0.00249 0.00251 0.00515 -0.00246 -0.00300 0.05257 -0.20961 0.03858 -0.23901 0.05903 0.23181 -0.28150 -0.12263 -0.05468 0.19129 -0.20053 0.01158 -0.25229 0.00707 0.32530 -0.17869 -0.26109 0.26727 0.13770 0.22262 0.01771 -0.02439 -0.28832 0.63872 0.39595 0.00264 0.63345 0.17852 0.78667 0.15932 0.80026 -0.91212 0.13242 -0.30199 0.64213 0.28406 0.54492 -0.03684 0.05414 0.19869 0.10526 -0.06785 0.01984 -0.00135 0.50258 -0.21366 0.10259 -0.19597 -0.31658 -0.33816 0.17466 0.19059 -0.36771 -0.04940 -0.12002 -0.09841 0.19856 0.06090 0.08580 0.29957 -0.22060 -0.31295 0.11333 0.12063 -0.70199 0.42029 -0.33420 -0.02721 0.01062 -0.21572 0.10914 -0.18704 0.73377 -0.34344 -0.32110 -0.33459 0.05615 0.02924 -0.37222 -0.06902 0.09777 -0.38964 0.14846 -0.22050 0.06366 0.13842 -0.06620 -0.08540 -0.44959 -0.03383 0.07483 -0.23127 -0.42346 0.03487 0.24101 0.11318 0.41662 0.32815 0.33797 -0.31048 0.52033 -0.12806 -0.53273 0.25260 0.19290 0.28160 -0.34524 0.03058 -0.02792 0.16930 -0.02944 0.17549 -0.14482 0.16275 0.07118 0.00163 0.05680 0.18182 -0.02372 0.08476 -0.78081 0.04030 0.37463 -1.20963 0.36131 -0.00586 0.55566 -0.39152 -0.15575 0.13825 -0.61077 0.57327 -0.30420 -0.10422 -0.24622 -0.29169 0.14259 0.36524 0.20450 0.25239 0.15963 -1.21914 0.06722 -0.26918 1.10490 0.61287 0.84026 -0.49049 -0.17285 0.41815 0.65197 -0.19076 -0.11063 -0.09783 -0.47061 -0.35384 -0.40835 0.06487 0.46090 0.14137 0.16863 -0.01220 0.07511 0.19075 -0.20320 0.11595 -0.18820 -0.01541 -0.32489 -0.26585 0.07399 0.08450 -0.19224 -0.09701 -0.13008 -0.03924 0.00976 -0.11954 0.04309 0.00341 0.00768 0.00105 -0.02036 0.00781 -0.00932 -0.00123 0.00311 0.02553 0.02132 -0.00752 -0.00468 -0.00564 -0.01462 -0.02758 0.00542 -0.00177 -0.02827 0.02583 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -2.6960 -1.1304 -1.6177 3.3412 -194.4169 -129.6104 -135.7226 9.1539 8.3125 -5.8643 -41.1669 23.6396 17.5273 9.1539 8.3125 -5.8643 -61.6975 -4.7455 9.7969 15.5911 -49.0905 -70.0057 13.4964 -6.7730 12.0830 -7.2890 -10393.0906 -1860.6672 -796.3225 201.3753 175.3395 -34.3552 0.1385 -29.5322 20.4749 -1601.7266 -1543.0303 -441.4470 -133.4800 24.6038 5.8146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:19,18,23,11,14,12,16,9,20,10,17,4,6,5,13,22,15,21,8,7,3,1,2/CRV:15.3,16.3,17.3,18.3,21.1,22.1/rA:51O1OO1CCCCCCCCCC3CC3CCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s11s13;s1s7;s12s15;s8;s7;s8;s17;s2s13;s3s20s21;s2;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5998962 0.1385849 0.1240580 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= 277 277 278 278 278 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16738 LenP2D= 53031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.11D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 276 276 276 276 276 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1002.72095376820 -1002.77553800442 -0.054584236219 -1003.09667458232 -0.321136577903 -1003.15582052379 -0.059145941465 -1003.22313009831 -0.067309574521 -1003.22920905266 -0.006078954355 -1003.22997737511 -0.000768322443 -1003.23006213194 -0.000084756837 -1003.23008118223 -0.000019050285 -1003.23050636406 -0.000425181831 -1003.23050709465 -0.000000730595 -1003.23050710897 -0.000000014310 -1003.23050774214 -0.000000633173 -1003.23050783480 -0.000000092664 -1003.23050783781 -0.000000003005 -1003.23050783813 -0.000000000321 -1003.23050783819 -0.000000000065 -1003.23050783821 -0.000000000018 -1003.23050784 18 9.994722405644e+02 -6.534428899992e+03 2.432652838996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290213. IVT= 268044 IEndB= 268044 NGot= 2818572288 MDV= 1976101884 LenX= 1976101884 LenY= 1976019647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06069108e+00 -4.44724532e-01 -6.36468785e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035574446 0.027247502 0.023042953 0.004675949 -0.007919704 -0.028703063 0.048368461 -0.005606325 0.022136110 0.002694266 -0.001876930 0.009681484 -0.003583862 -0.000885498 -0.005056833 0.012156670 0.001065769 -0.013819481 0.006955060 -0.006284037 0.008395990 0.002691749 0.005293466 0.005226522 0.003690725 -0.002409184 -0.002787397 -0.001623087 0.005644393 0.002276109 -0.004926457 0.002440214 -0.003863342 0.003142455 -0.013750301 -0.000620435 -0.027387482 -0.003849937 -0.011300206 0.012887452 -0.004500976 0.007049397 0.005167905 -0.004601766 -0.009310032 0.009549218 -0.000975320 -0.010747441 -0.006943401 0.000170214 -0.003201545 -0.002033453 -0.001143455 -0.004301229 -0.000599867 0.000000876 -0.004010978 -0.003349184 0.001051737 0.005187630 0.001303885 0.031587229 0.003653443 -0.021415865 0.000115907 -0.014528069 0.005022196 -0.020751601 0.022633388 -0.001570088 0.002205618 -0.008664286 0.002769771 -0.004314529 0.006745197 0.000445923 0.003529418 0.007363109 0.000095284 0.003226594 -0.007272620 0.004370804 0.004297500 0.003080083 -0.000346408 -0.003514132 0.006349646 -0.003185276 0.005655567 -0.000515313 -0.003969084 -0.005338659 -0.002692172 0.000411791 -0.001273667 0.007520564 0.003599647 -0.005907595 -0.000623503 -0.000342304 -0.000534360 -0.006835341 -0.002008573 0.002827399 -0.007539501 0.007715809 -0.002412677 -0.000260128 -0.004553839 -0.003907785 0.005689062 -0.009690859 -0.002282731 0.002668676 -0.002070160 -0.002783664 0.005866143 -0.005684264 0.003803667 -0.001730283 -0.002152974 -0.005499660 -0.003788871 -0.003030649 0.004416249 0.002755400 0.006039370 0.001130146 -0.002654214 -0.003748716 -0.004197150 -0.003833021 -0.002906820 0.005431164 0.001327260 0.005551076 -0.000350769 -0.001278848 0.006423526 0.003438870 0.001011089 0.001208667 0.003165969 -0.007494810 -0.009693025 -0.001606718 0.003074421 0.001301346 0.004768752 0.006479878 0.004151143 -0.004035090 -0.001780592 0.048368461 0.009288625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1003.25371329092 -1003.25371871513 -0.000005424212 -1003.25371864574 0.000000069392 -1003.25371872789 -0.000000082154 -1003.25371873173 -0.000000003842 -1003.25371873218 -0.000000000445 -1003.25371873226 -0.000000000085 -1003.25371873228 -0.000000000012 -1003.25371873 8 9.981219144075e+02 -6.470926291147e+03 2.401933814234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290213. IVT= 268044 IEndB= 268044 NGot= 2818572288 MDV= 1976101884 LenX= 1976101884 LenY= 1976019647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 -18.775425 -18.758351 -18.747644 -9.986350 -9.983909 -9.957875 -9.932957 -9.930850 -9.926737 -9.919731 -9.913117 -9.910535 -9.909432 -9.909148 -9.906245 -9.905464 -9.905176 -9.901109 -9.900312 -9.900125 -9.899291 -9.898817 -9.896706 -0.956112 -0.953361 -0.931484 -0.800892 -0.781535 -0.734454 -0.726821 -0.704254 -0.686970 -0.670370 -0.653948 -0.627325 -0.618159 -0.609104 -0.599951 -0.578062 -0.553899 -0.547675 -0.517017 -0.505618 -0.499554 -0.463852 -0.458575 -0.441504 -0.435615 -0.433058 -0.420913 -0.413218 -0.409911 -0.399952 -0.397394 -0.396523 -0.392593 -0.382940 -0.377455 -0.370467 -0.363718 -0.361488 -0.357410 -0.353769 -0.350144 -0.344331 -0.343335 -0.338152 -0.335709 -0.329465 -0.319101 -0.316456 -0.311749 -0.308664 -0.303527 -0.299692 -0.295623 -0.290317 -0.285454 -0.284687 -0.279393 -0.262436 -0.253270 -0.244636 -0.201920 -0.195423 -0.187951 -0.089170 -0.066425 0.017171 0.046390 0.061074 0.062582 0.071675 0.076044 0.085033 0.092935 0.094732 0.098915 0.103299 0.110358 0.111388 0.119144 0.119582 0.121455 0.123958 0.127276 0.132720 0.136858 0.141998 0.145633 0.147790 0.152366 0.155156 0.159792 0.166034 0.166982 0.168849 0.172318 0.179324 0.180401 0.182003 0.184022 0.192722 0.194590 0.199450 0.208166 0.208985 0.212527 0.214644 0.219969 0.223485 0.229384 0.233530 0.236089 0.239317 0.241606 0.243328 0.256528 0.259783 0.264250 0.266371 0.281339 0.284898 0.291548 0.294266 0.305201 0.309843 0.315778 0.317953 0.326431 0.330678 0.335423 0.345334 0.348554 0.351826 0.356214 0.359691 0.364826 0.372467 0.380415 0.381191 0.392909 0.402852 0.406698 0.417350 0.422803 0.433433 0.434654 0.439208 0.445813 0.454696 0.455937 0.467161 0.476306 0.482038 0.494275 0.496403 0.500349 0.512978 0.518404 0.521796 0.525156 0.532964 0.546088 0.555083 0.560936 0.569427 0.579156 0.581773 0.599371 0.606700 0.613153 0.629544 0.638951 0.666395 0.671043 0.680734 0.712697 0.719383 0.737089 0.772522 0.791184 0.804885 0.822016 0.833653 0.837300 0.858368 0.864545 0.874306 0.883605 0.887006 0.892106 0.904055 0.915082 0.921715 0.941733 0.951165 0.959901 0.965823 0.977117 0.989273 1.000889 1.004815 1.015663 1.032130 1.043323 1.048296 1.057101 1.080105 1.082750 1.094301 1.099208 1.105808 1.118115 1.128677 1.137267 1.148413 1.159287 1.171080 1.176308 1.179964 1.182708 1.201350 1.214494 1.228956 1.237131 1.249987 1.273328 1.288099 1.304682 1.321910 1.325131 1.361889 1.404563 1.443681 1.454587 1.463485 1.489729 1.611417 1.629178 1.707603 1.708505 1.780400 22.366656 22.457949 22.533842 22.547754 22.569357 22.591344 22.594045 22.598707 22.619640 22.632539 22.649868 22.665619 22.679132 22.685170 22.687348 22.705158 22.737635 22.747328 22.779605 22.784114 41.550543 41.557216 41.580130 29.117343 29.116713 29.117041 15.955186 15.955610 15.954679 15.958551 15.958465 15.954065 15.956711 15.958021 15.956595 15.955952 15.956800 15.957235 15.955189 15.956390 15.957001 15.955628 15.956861 15.956902 15.955979 15.955645 2.467226 2.655030 2.694377 1.314441 1.390632 1.403471 1.375974 1.498720 1.491551 1.504224 1.488390 1.388899 1.518648 1.561290 1.490037 1.408675 1.415478 1.448187 1.478917 1.453524 1.173698 1.306211 1.481788 1.062659 1.079942 1.161931 1.201874 1.140904 1.408788 1.282483 1.179099 1.435981 1.225112 1.213516 1.141654 1.260619 1.230107 1.342743 1.227791 1.246840 1.345648 1.500111 1.283572 1.338245 1.406128 1.290646 1.430328 1.407975 1.439592 1.369471 1.361828 1.338428 1.574187 1.669743 1.298662 1.450205 1.252113 1.540029 1.531321 2.055111 1.990809 2.223166 2.233646 1.843566 2.010722 1.833868 1.925593 1.082120 1.141332 1.210343 1.137163 1.160155 1.102887 1.189407 1.061934 1.140958 1.160855 1.175156 1.183777 1.294745 1.174056 1.350104 1.197816 1.233698 1.118302 1.268372 1.414848 1.577791 1.382455 1.189203 1.261728 1.225305 1.321649 1.270243 1.241183 1.237654 1.473789 1.437256 1.261803 1.336356 1.340981 1.307575 1.384140 1.219212 1.377152 1.637238 1.379353 1.682643 1.453510 1.419464 1.588426 1.560885 1.456126 1.676122 1.463167 1.673952 1.560810 1.674970 1.492922 1.517917 1.426727 1.937543 1.637456 1.588335 1.769816 1.915329 1.737453 1.778494 1.958488 1.836972 2.196134 1.957747 1.993656 1.821677 2.207163 1.863185 1.959388 2.095733 2.169982 2.429470 2.189732 2.276087 2.052696 2.301534 2.089207 2.126935 2.229759 2.142585 2.082782 1.771055 1.950836 2.189338 1.841968 1.948508 2.224183 2.677571 2.423306 2.197096 2.252013 2.515982 2.674423 2.186939 2.012152 2.299099 2.122741 2.054081 2.123420 1.954711 2.123449 2.006828 1.979634 2.055105 2.085454 2.209114 2.011179 2.248797 2.041796 2.514922 2.185611 2.392408 2.420962 2.557867 2.578719 2.501499 2.474033 2.876273 2.771830 2.834724 2.860311 2.738282 2.755668 2.721872 2.929289 2.912909 3.053410 2.984095 2.682516 3.021116 2.991835 2.987690 2.869453 2.976075 2.834339 2.849084 2.915697 2.645862 2.876029 2.645089 2.839491 2.732874 2.762773 2.663659 2.660776 2.753001 2.776968 2.889041 2.756772 2.735791 2.727398 2.727751 2.759235 2.811588 2.801868 2.878719 2.899108 2.815881 3.046581 2.910986 2.928472 2.897940 2.892541 2.858948 3.161612 3.032003 3.018541 3.259606 3.485210 5.125459 5.142258 5.324323 57.416585 57.415386 57.393343 57.409862 57.406073 57.407907 57.406705 57.409698 57.405696 57.391540 57.407528 57.402955 57.382998 57.376271 57.389213 57.384480 57.400987 57.395311 57.402038 57.404404 105.842984 105.843288 105.840383 9.981219144075D+02 PT10302.500S Sat Sep 2 11:12:38 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13247 0.85918 0.97603 0.83847 1.13434 1.27074 0.99020 0.27827 0.36463 0.31118 1.13222 0.85950 0.93701 0.89733 1.27017 1.08689 1.11643 0.40095 0.23636 0.29173 1.13248 0.85918 0.97480 0.84943 1.06335 1.35654 0.97071 0.22388 0.43354 0.32042 1.17426 0.81390 0.71813 0.59189 0.87187 0.86738 0.90142 0.02223 0.04617 0.11030 1.17435 0.81392 0.71817 0.61895 0.84806 0.86681 0.89101 -0.00118 0.06508 0.12487 1.17428 0.81392 0.71679 0.60923 0.88113 0.86164 0.89816 0.04265 0.00860 0.16670 1.17425 0.81384 0.72171 0.51496 0.87471 0.88474 0.86579 -0.07891 -0.02759 -0.09760 1.17435 0.81373 0.71393 0.62929 0.86335 0.85243 0.86115 0.00483 -0.08390 -0.08847 1.17423 0.81409 0.71868 0.65603 0.86730 0.88795 0.92413 0.09700 0.17505 0.23670 1.17425 0.81410 0.72074 0.66185 0.87289 0.90323 0.90456 0.12605 0.18057 0.19314 1.17424 0.81411 0.72210 0.64493 0.87273 0.89732 0.91406 0.07186 0.16364 0.23166 1.17422 0.81415 0.71996 0.63801 0.86424 0.91238 0.91374 0.10340 0.21496 0.21616 1.17445 0.81370 0.75218 0.42105 0.90651 0.88879 0.75838 -0.12733 -0.17256 0.15991 1.17418 0.81410 0.71778 0.69445 0.89404 0.90682 0.90606 0.15498 0.18050 0.20342 1.17465 0.81361 0.79487 0.37610 0.85234 0.91171 0.69654 0.11098 0.08585 0.16609 1.17420 0.81413 0.72544 0.61933 0.90663 0.87907 0.92096 0.14410 0.10757 0.22344 1.17424 0.81413 0.72076 0.64847 0.87213 0.90821 0.90222 0.06403 0.21967 0.20362 1.17419 0.81421 0.72221 0.72395 0.93375 0.92604 0.87160 0.25292 0.24839 0.15513 1.17420 0.81418 0.72222 0.72594 0.93177 0.91947 0.87616 0.26416 0.24027 0.16560 1.17417 0.81408 0.72377 0.64252 0.88998 0.89182 0.93803 0.08669 0.14274 0.25628 1.17433 0.81373 0.75464 0.43156 0.90401 0.81061 0.86024 0.11115 0.05382 0.21318 1.17456 0.81370 0.79197 0.33717 0.84496 0.93946 0.70974 0.05815 0.07870 0.15833 1.17428 0.81429 0.74755 0.66747 0.96674 0.91956 0.78309 0.18979 0.18403 0.10086 0.52440 0.23031 0.51967 0.26427 0.52027 0.23534 0.52223 0.24965 0.52139 0.24256 0.51796 0.26100 0.51700 0.24876 0.52059 0.24868 0.51865 0.26246 0.52037 0.24017 0.51995 0.25297 0.51577 0.24705 0.51593 0.22314 0.51162 0.23026 0.51268 0.23544 0.51842 0.25634 0.51988 0.25186 0.51619 0.25295 0.51210 0.24070 0.51654 0.24597 0.51728 0.25769 0.51584 0.25228 0.51479 0.24407 0.51246 0.24174 0.51399 0.23434 0.52068 0.27653 0.51672 0.24484 0.51788 0.24665 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.155516 -0.228591 -0.184334 -0.117556 -0.120049 -0.173094 0.354096 0.259317 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13254 0.85913 0.97892 0.85414 1.14087 1.24527 0.98249 0.29972 0.36682 0.31893 1.13232 0.85943 0.93944 0.91226 1.22092 1.08359 1.12459 0.36708 0.29944 0.36262 1.13254 0.85915 0.97439 0.87335 1.04613 1.34622 0.97265 0.23407 0.45190 0.35176 1.17430 0.81392 0.71707 0.60611 0.86394 0.86414 0.89520 0.02125 0.04299 0.12291 1.17438 0.81394 0.71721 0.62897 0.84428 0.86371 0.88699 -0.00636 0.04783 0.12544 1.17433 0.81394 0.71646 0.62569 0.87116 0.85021 0.89356 0.03847 0.01275 0.15074 1.17433 0.81385 0.71994 0.54286 0.86134 0.87676 0.85331 -0.06887 -0.02209 -0.06498 1.17437 0.81374 0.71393 0.63383 0.86198 0.85165 0.85497 0.00574 -0.07625 -0.08678 1.17426 0.81411 0.71720 0.67021 0.86411 0.88283 0.91633 0.10620 0.17293 0.22051 1.17429 0.81412 0.71964 0.67234 0.86492 0.89720 0.89831 0.11853 0.17759 0.18924 1.17428 0.81415 0.72077 0.65634 0.86206 0.88755 0.91130 0.06980 0.15565 0.23312 1.17427 0.81418 0.71913 0.65715 0.84819 0.90418 0.91005 0.09598 0.21011 0.21123 1.17447 0.81370 0.75303 0.45184 0.89186 0.89394 0.75301 -0.13268 -0.15345 0.17572 1.17421 0.81412 0.71739 0.69627 0.88752 0.90532 0.89928 0.14219 0.18132 0.20305 1.17474 0.81366 0.79391 0.39423 0.85186 0.89178 0.67652 0.10564 0.08722 0.16892 1.17427 0.81415 0.72283 0.64835 0.89694 0.86410 0.91440 0.14426 0.11280 0.21841 1.17428 0.81415 0.71984 0.66135 0.86150 0.90591 0.89745 0.07076 0.20451 0.18743 1.17423 0.81423 0.72090 0.73131 0.92833 0.92055 0.86024 0.24932 0.24567 0.15196 1.17424 0.81419 0.72061 0.73668 0.92697 0.91447 0.86662 0.25968 0.23860 0.16267 1.17423 0.81410 0.72178 0.66721 0.88010 0.88056 0.92952 0.09426 0.15337 0.24633 1.17442 0.81377 0.75592 0.46055 0.90210 0.77976 0.85620 0.03688 0.04086 0.22354 1.17463 0.81378 0.79031 0.35441 0.84679 0.92641 0.68896 0.03947 0.08011 0.17209 1.17438 0.81429 0.74862 0.68939 0.89883 0.93636 0.78966 0.16530 0.18859 0.11660 0.51786 0.24825 0.51392 0.28145 0.51500 0.26336 0.51719 0.26541 0.51745 0.25265 0.51313 0.27211 0.51274 0.26026 0.51591 0.26307 0.51347 0.27225 0.51569 0.24913 0.51490 0.26742 0.50903 0.26913 0.50878 0.21482 0.50586 0.24543 0.50729 0.24508 0.51342 0.26830 0.51579 0.26706 0.51241 0.25857 0.50938 0.24843 0.51273 0.25429 0.51298 0.26433 0.51241 0.25987 0.51179 0.25234 0.50812 0.24532 0.50761 0.25031 0.51330 0.28314 0.50676 0.21848 0.51450 0.25989 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.178832 -0.301707 -0.242156 -0.121822 -0.096392 -0.147328 0.313570 0.252811 -0.538704 -0.526189 -0.485017 -0.544469 0.378565 -0.620675 0.041521 -0.510495 -0.497162 -0.796749 -0.814730 -0.561463 -0.044014 0.113059 -0.522017 0.233883 0.204628 0.221640 0.217401 0.229905 0.214766 0.227002 0.221023 0.214276 0.235177 0.217674 0.221839 0.276406 0.248705 0.247633 0.218278 0.217148 0.229019 0.242188 0.232976 0.222690 0.227719 0.235862 0.246559 0.242077 0.203559 0.274761 0.225604 0.00000 -5.47114961e-01 -4.67704956e-01 -5.36849646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3906 -1.1888 -1.3645 2.2823 -186.1792 -131.5750 -136.4871 8.0746 10.3990 -5.5557 -34.7655 19.8388 14.9267 8.0746 10.3990 -5.5557 22.9107 -2.2033 8.8631 24.6645 -81.6015 -57.8496 18.5764 -6.2200 9.8298 -5.3557 -10785.7221 -1869.7910 -757.3297 221.6008 195.5382 69.4740 -17.9504 -98.2367 -0.5969 -1689.1621 -1635.9506 -439.3233 -156.9296 4.1718 45.6944 0 -1003.2537187 5.241E-9 1.199E-5 -25.8472658,14.7496271,11.0976387,6.003299,7.7313996,-4.130503 C01 [X(C20H28O3)] -0.547115 -0.467705 -0.5368496 @ -0.000012359 0.000014309 0.000014678 0.000010833 0.000027653 0.000036272 0.000024506 -0.000003351 0.000004919 -0.000000272 0.000006352 0.000011536 -0.000026848 -0.000009173 0.000003881 0.000007133 -0.000005220 -0.000016994 0.000000650 -0.000003598 -0.000019762 0.000035738 0.000002889 -0.000025090 0.000008351 -0.000001762 0.000001098 -0.000006373 0.000020624 0.000017404 -0.000009432 -0.000012653 -0.000006574 0.000009253 -0.000003862 0.000011326 -0.000045358 0.000030226 -0.000001115 0.000023646 -0.000025397 0.000005442 0.000003544 -0.000007062 0.000001220 0.000013392 0.000003358 -0.000012611 0.000004686 0.000001797 0.000001091 0.000000059 -0.000001875 0.000016623 -0.000006602 0.000002822 0.000004819 0.000001575 -0.000006056 0.000001858 0.000026712 -0.000045905 -0.000011036 -0.000022624 0.000001196 0.000001092 -0.000015853 -0.000025921 -0.000048976 -0.000000527 0.000000002 -0.000004178 0.000004073 -0.000003726 0.000001711 -0.000000930 0.000004152 0.000008143 -0.000004121 0.000002089 0.000001467 0.000002415 -0.000003743 0.000000401 0.000001876 -0.000004370 0.000000886 0.000000704 -0.000002827 -0.000000796 -0.000001207 0.000001560 -0.000000220 -0.000002189 0.000000504 0.000003811 -0.000003668 0.000001788 0.000000471 -0.000002027 0.000005738 -0.000002683 -0.000010013 0.000008228 -0.000008599 -0.000003155 0.000009482 -0.000000296 -0.000006312 -0.000004187 0.000006706 -0.000009511 -0.000002394 0.000009749 0.000001823 -0.000002790 -0.000000882 0.000001419 0.000000364 -0.000002013 -0.000000796 0.000000345 -0.000000347 -0.000000395 0.000002105 0.000000347 0.000001542 0.000001075 -0.000000049 0.000000132 0.000001581 -0.000002617 -0.000002181 0.000001082 -0.000001429 -0.000000280 -0.000000668 0.000000937 0.000005870 0.000002274 -0.000007070 -0.000002453 0.000002142 -0.000006180 0.000008186 0.000011622 0.000011610 0.000002231 0.000004916 0.000010392 -0.000004861 0.000004266 -0.000010373 288.2121999999998 AuxInfo=1/0/N:19,18,23,11,14,12,16,9,20,10,17,4,6,5,13,22,15,21,8,7,3,1,2/CRV:15.3,16.3,17.3,18.3,21.1,22.1/rA:51O1OO1CCCCCCCCCC3CC3CCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s11s13;s1s7;s12s15;s8;s7;s8;s17;s2s13;s3s20s21;s2;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000152321 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:19,18,23,11,14,12,16,9,20,10,17,4,6,5,13,22,15,21,8,7,3,1,2/CRV:15.3,16.3,17.3,18.3,21.1,22.1/rA:51O1OO1CCCCCCCCCC3CC3CCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s11s13;s1s7;s12s15;s8;s7;s8;s17;s2s13;s3s20s21;s2;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18689.inp" -scrdir="/scratch/" chk=000152321-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000152321 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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| 0.000433 0.000090 0.115634 0.024198 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.752234e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2067.6168486932 286 664 286 86 86 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 51 51 51 1.00e+00 60 F C20H28O3 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 0 288.2121999999998 AuxInfo=1/0/N:19,18,23,11,14,12,16,9,20,10,17,4,6,5,13,22,15,21,8,7,3,1,2/CRV:15.3,16.3,17.3,18.3,21.1,22.1/rA:51O1OO1CCCCCCCCCC3CC3CCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s8;s11s13;s1s7;s12s15;s8;s7;s8;s17;s2s13;s3s20s21;s2;s4;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5998962 0.1385849 0.1240580 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= 18915 NPrTT= 94962 LenC2= 16738 LenP2D= 53031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 7.11D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 276 276 276 276 277 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1002.76669892413 -1002.93316743013 -0.166468505996 -1003.08313932476 -0.149971894635 -1001.62853365001 1.454605674749 -1003.08410540720 -1.455571757192 -1003.23234595349 -0.148240546286 -1003.24851759967 -0.016171646176 -1003.25288822639 -0.004370626723 -1003.25309760542 -0.000209379034 -1003.25311318182 -0.000015576401 -1003.25364619209 -0.000533010268 -1003.25364553050 0.000000661591 -1003.25364697237 -0.000001441871 -1003.25364744421 -0.000000471837 -1003.25364770391 -0.000000259706 -1003.25364771556 -0.000000011642 -1003.25364771642 -0.000000000861 -1003.25364771660 -0.000000000178 -1003.25364771661 -0.000000000009 -1003.25364771659 0.000000000019 -1003.25364772 20 9.981221807697e+02 -6.470926483967e+03 2.401933806788e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290693. IVT= 268524 IEndB= 268524 NGot= 2818572288 MDV= 1976101404 LenX= 1976101404 LenY= 1976019167 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 2818571488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037010. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 4.90D+02 1.26D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.93D+02 3.20D+00. 153 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 5.04D-01 6.56D-02. 153 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.80D-04 1.18D-03. 75 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.08D-08 5.65D-06. 5 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 8.45D-13 8.30D-08. 1 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 8.56D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 693 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.089 -0.950 206.157 -10.902 1.863 164.636 476.594 -0.492 345.641 -36.991 11.218 314.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5552.800S Sat Sep 2 11:24:32 2017 -18.77543 -18.75834 -18.74765 -9.98634 -9.98391 -9.95787 -9.93295 -9.93085 -9.92673 -9.91973 -9.91311 -9.91053 -9.90943 -9.90915 -9.90624 -9.90547 -9.90517 -9.90111 -9.90032 -9.90012 -9.89929 -9.89882 -9.89671 -0.95611 -0.95335 -0.93149 -0.80089 -0.78153 -0.73445 -0.72682 -0.70425 -0.68697 -0.67037 -0.65395 -0.62733 -0.61816 -0.60911 -0.59995 -0.57806 -0.55390 -0.54768 -0.51702 -0.50562 -0.49956 -0.46385 -0.45857 -0.44151 -0.43561 -0.43306 -0.42091 -0.41322 -0.40991 -0.39995 -0.39739 -0.39652 -0.39259 -0.38294 -0.37746 -0.37047 -0.36372 -0.36149 -0.35741 -0.35377 -0.35014 -0.34433 -0.34333 -0.33815 -0.33571 -0.32947 -0.31910 -0.31646 -0.31175 -0.30866 -0.30353 -0.29969 -0.29562 -0.29032 -0.28546 -0.28469 -0.27939 -0.26244 -0.25327 -0.24464 -0.20192 -0.19542 -0.18795 -0.08917 -0.06642 0.01717 0.04638 0.06108 0.06258 0.07168 0.07605 0.08504 0.09293 0.09474 0.09892 0.10330 0.11035 0.11139 0.11915 0.11958 0.12146 0.12396 0.12727 0.13272 0.13686 0.14200 0.14563 0.14778 0.15237 0.15516 0.15979 0.16603 0.16697 0.16885 0.17231 0.17932 0.18039 0.18201 0.18402 0.19272 0.19458 0.19945 0.20817 0.20898 0.21253 0.21464 0.21996 0.22348 0.22938 0.23352 0.23609 0.23932 0.24160 0.24333 0.25653 0.25978 0.26425 0.26637 0.28134 0.28490 0.29155 0.29426 0.30520 0.30985 0.31578 0.31796 0.32644 0.33068 0.33542 0.34534 0.34855 0.35183 0.35622 0.35970 0.36483 0.37246 0.38042 0.38119 0.39291 0.40286 0.40669 0.41735 0.42281 0.43343 0.43465 0.43921 0.44581 0.45470 0.45594 0.46715 0.47632 0.48204 0.49427 0.49641 0.50036 0.51298 0.51840 0.52180 0.52516 0.53296 0.54608 0.55510 0.56097 0.56943 0.57914 0.58178 0.59936 0.60671 0.61317 0.62957 0.63896 0.66640 0.67106 0.68074 0.71269 0.71939 0.73709 0.77251 0.79119 0.80488 0.82202 0.83366 0.83730 0.85838 0.86455 0.87431 0.88360 0.88700 0.89211 0.90406 0.91508 0.92172 0.94174 0.95117 0.95990 0.96583 0.97712 0.98928 1.00088 1.00483 1.01567 1.03213 1.04332 1.04829 1.05711 1.08011 1.08275 1.09430 1.09920 1.10581 1.11811 1.12868 1.13727 1.14841 1.15929 1.17108 1.17631 1.17996 1.18271 1.20135 1.21450 1.22897 1.23714 1.24999 1.27332 1.28809 1.30470 1.32191 1.32513 1.36189 1.40456 1.44368 1.45458 1.46349 1.48973 1.61141 1.62919 1.70761 1.70851 1.78039 22.36666 22.45795 22.53385 22.54776 22.56936 22.59135 22.59405 22.59871 22.61964 22.63254 22.64987 22.66562 22.67913 22.68517 22.68735 22.70516 22.73764 22.74733 22.77961 22.78412 41.55055 41.55721 41.58012 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.178862 -0.301685 -0.242144 -0.122402 -0.095727 -0.147117 0.313594 0.252582 -0.538857 -0.526414 -0.484847 -0.544383 0.378887 -0.620814 0.041652 -0.510577 -0.497071 -0.796777 -0.814738 -0.561479 -0.044120 0.112961 -0.522020 0.233951 0.204503 0.221595 0.217400 0.229910 0.214800 0.227049 0.220999 0.214242 0.235159 0.217679 0.221858 0.276444 0.248724 0.247653 0.218252 0.217134 0.229023 0.242196 0.232984 0.222669 0.227732 0.235840 0.246566 0.242081 0.203563 0.274758 0.225597 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 O O O C C C C C C C C C C C C C C C C C C C C -0.178862 -0.301685 -0.242144 0.111549 0.108775 0.074478 0.313594 0.252582 -0.091547 -0.084565 -0.049606 -0.091546 0.378887 -0.122513 0.041652 -0.014200 -0.061685 -0.092574 -0.128497 -0.072832 -0.044120 0.112961 0.181898 0.00000 -5.43435689e-01 4.92454267e-01 5.17980944e-01 2.86088634e+02 -9.49572933e-01 2.06157347e+02 -1.09018470e+01 1.86268215e+00 1.64636217e+02 -15.7052 -0.0008 -0.0008 -0.0007 1.1123 9.3634 29.5484 41.6514 58.2422 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2786 41.6161 58.2041 67.6971 72.6848 101.7237 127.4992 141.0419 159.3936 162.3986 178.8830 200.1765 204.3583 221.8030 234.7435 249.0270 263.1238 270.7218 284.6975 291.4791 309.7104 326.3966 351.4732 369.4946 376.1224 402.6227 412.1896 434.5340 456.0991 476.1614 499.5434 522.1636 529.9674 542.3480 561.3061 575.9146 593.2457 614.1897 652.4939 672.2191 700.6768 710.4834 770.2016 805.5233 820.6341 823.4795 828.4176 852.9392 886.5657 902.2831 921.8132 925.3838 939.5721 947.1528 962.8797 971.3003 987.4372 1004.4072 1008.8510 1012.5466 1029.4702 1034.7693 1049.8278 1068.6320 1079.4831 1088.6891 1093.8186 1107.4226 1115.1871 1118.2566 1128.0578 1135.5591 1140.2953 1159.5066 1169.6060 1177.4621 1192.8917 1194.8233 1198.1537 1207.7537 1230.7432 1241.2255 1247.5324 1255.9278 1265.1566 1275.1270 1284.1001 1290.3065 1299.3023 1305.2328 1314.4354 1323.3677 1326.4493 1329.2694 1333.5484 1344.8903 1352.2461 1356.9572 1369.5074 1384.6896 1388.3135 1420.2606 1425.9911 1443.6493 1451.6855 1460.9736 1462.0527 1466.4224 1467.4732 1472.5795 1472.7910 1478.0535 1484.9781 1488.0467 1488.2118 1492.0931 1571.9219 1583.6061 1654.2363 2900.5435 2915.3019 2949.6659 2958.9911 2968.8418 2972.2065 2976.0382 2980.0484 2981.3771 2984.0522 2987.3605 2991.3895 2998.2232 3004.1394 3030.8947 3040.7640 3047.0793 3052.1402 3057.1207 3057.3197 3071.7955 3074.2130 3077.2283 3079.1472 3081.4118 3086.2694 3089.5286 3129.0963 4.5707 3.3779 2.8760 3.7977 2.7616 2.2519 4.0195 1.7935 1.3849 1.8180 2.9661 1.6621 1.8187 2.6135 2.7345 2.4202 2.5271 2.5714 2.8141 3.3363 3.1538 4.8096 3.6753 2.4247 2.8249 3.3269 4.2946 3.7484 3.6417 2.7284 3.8990 2.4487 2.6920 2.3594 3.1527 3.7381 3.5492 3.9185 3.9034 2.9685 3.4078 3.4762 3.0813 2.1551 1.7984 2.1108 2.0355 2.1791 2.2929 2.1595 1.7789 2.3667 2.1673 2.5728 2.2848 2.0997 2.1356 2.0412 2.3118 1.8213 2.0307 1.8688 2.4648 2.8645 2.4332 1.9607 2.3556 1.2455 2.1508 2.2164 1.7753 1.8465 1.6898 1.7072 2.1391 1.8435 1.6843 1.6688 1.5211 2.0531 2.0552 1.5241 1.3937 1.7424 1.4847 1.8537 1.3933 1.4803 1.6390 2.3352 1.4814 1.4478 1.3773 1.3287 1.4799 1.4348 1.4544 1.4736 1.5180 1.1873 1.1950 1.1778 1.0794 1.0792 1.0619 1.0751 1.0743 1.0842 1.0903 1.0872 1.0719 1.0573 1.0560 1.0731 1.0578 1.0651 9.4995 8.9524 12.0442 1.0810 1.0805 1.0695 1.0723 1.0712 1.0365 1.0644 1.0616 1.0599 1.0447 1.0383 1.0543 1.0595 1.0662 1.0995 1.0975 1.0983 1.1001 1.0984 1.0962 1.1017 1.0902 1.0990 1.0993 1.0992 1.0954 1.0986 1.1055 0.0023 0.0034 0.0057 0.0103 0.0086 0.0137 0.0385 0.0210 0.0207 0.0282 0.0559 0.0392 0.0448 0.0758 0.0888 0.0884 0.1031 0.1110 0.1344 0.1670 0.1782 0.3019 0.2675 0.1950 0.2355 0.3178 0.4299 0.4170 0.4464 0.3645 0.5733 0.3934 0.4455 0.4089 0.5852 0.7305 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