Gaussian 09 GINC-KIMIK2019 CBGUSER 000264730 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.2121999999998 0 1 AuxInfo=1/0/N:23,14,22,16,20,13,18,12,9,19,10,17,21,15,7,6,5,11,8,4,2,1,3/CRV:5.3,7.3,10.3,12.3,13.3,14.3/rA:51OOOCCCCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s3;s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11248.inp" -scrdir="/scratch/" chk=000264730.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 000264730 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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 22 22 22 23 23 23 8 42 11 43 21 22 5 8 9 14 6 10 24 7 13 25 12 15 26 11 27 12 28 29 11 30 31 32 33 34 16 35 36 37 38 39 17 18 17 40 41 19 20 44 21 45 21 46 23 47 48 49 50 51 1.422 0.9887 1.4371 0.9845 1.375 1.4636 1.5662 1.5613 1.5364 1.5344 1.5327 1.5371 1.1212 1.5578 1.5344 1.1175 1.5467 1.5139 1.1223 1.5698 1.108 1.5392 1.1056 1.1064 1.5411 1.1076 1.0995 1.1053 1.1076 1.1074 1.5322 1.1058 1.1066 1.0975 1.0991 1.0954 1.4156 1.3998 1.5057 1.1123 1.11 1.3972 1.3982 1.0922 1.4068 1.0872 1.3991 1.0825 1.5162 1.1033 1.1033 1.0953 1.0992 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 12 12 15 1 1 1 4 4 11 4 4 4 12 12 28 5 5 5 11 11 30 2 2 2 8 8 10 7 7 7 9 9 33 6 6 6 16 16 35 4 4 4 37 37 38 7 7 17 13 13 13 17 17 40 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19 3 3 3 23 23 47 22 22 22 49 49 50 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 42 43 22 8 9 14 9 14 14 6 10 24 10 24 24 7 13 25 13 25 25 12 15 26 15 26 26 4 11 27 11 27 27 12 28 29 28 29 29 11 30 31 30 31 31 8 10 32 10 32 32 9 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 17 18 18 17 40 41 40 41 41 16 19 19 20 44 44 21 45 45 21 46 46 19 20 20 23 47 48 47 48 48 49 50 51 50 51 51 110.2963 109.4321 118.1129 100.4683 107.7572 113.1324 115.3466 109.4055 110.4594 110.1848 104.1088 108.2657 119.5575 107.2519 107.0176 107.3465 112.8659 109.6774 109.1817 109.0586 108.6477 110.7159 110.9075 107.9795 112.7421 107.718 106.5248 115.3513 109.1656 102.6887 104.5641 112.7486 112.5375 110.448 110.5299 110.2589 110.0103 109.8469 105.6425 103.8288 112.1071 112.6494 109.8625 112.1836 106.3088 108.6001 106.335 108.646 107.3192 112.2975 113.3863 113.1882 109.3621 109.5559 109.7128 108.923 105.8349 109.8285 110.5041 110.4817 109.8232 110.1646 105.9767 111.4628 111.4831 111.18 106.9069 107.2584 108.3382 120.9151 120.1923 118.8189 113.9192 109.638 109.4269 108.2335 109.8445 105.4274 122.5301 120.0929 117.3695 122.0702 119.6764 118.2532 119.4935 121.6281 118.8784 118.0432 119.8969 122.0598 112.9243 125.6029 121.4726 103.1461 108.4194 108.404 112.8372 112.8386 110.7495 111.4627 111.1936 111.1924 108.1875 108.1862 106.4155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 43 43 43 22 22 21 21 21 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 13 13 13 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 15 15 15 26 26 26 6 6 12 12 26 26 1 1 1 4 4 4 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 35 35 35 36 36 36 7 7 18 18 7 7 17 17 13 13 40 40 41 41 15 15 16 16 15 15 44 44 17 17 45 45 18 18 46 46 3 3 3 47 47 47 48 48 48 1 1 1 2 2 2 3 3 3 3 3 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 8 8 8 11 11 11 21 21 22 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 4 11 27 8 10 32 19 20 23 47 48 6 10 24 6 10 24 6 10 24 1 11 27 1 11 27 1 11 27 12 28 29 12 28 29 12 28 29 37 38 39 37 38 39 37 38 39 7 13 25 7 13 25 7 13 25 11 30 31 11 30 31 11 30 31 12 15 26 12 15 26 12 15 26 16 35 36 16 35 36 16 35 36 9 33 34 9 33 34 9 33 34 17 18 17 18 17 18 2 10 32 2 10 32 2 10 32 7 33 34 7 33 34 7 33 34 2 8 32 2 8 32 2 8 32 17 40 41 17 40 41 17 40 41 16 19 16 19 20 44 20 44 15 19 15 19 15 19 21 45 21 45 21 46 21 46 3 20 3 20 3 19 3 19 49 50 51 49 50 51 49 50 51 53.3463 -63.9932 176.3903 -66.0883 178.701 56.3276 -179.9345 -0.0922 -179.871 -60.0125 60.2759 174.1621 44.7923 -68.8321 -64.7544 165.8757 52.2514 57.6524 -71.7174 174.6582 -154.9518 -35.0548 87.5172 89.5359 -150.5671 -27.9951 -35.6995 84.1975 -153.2305 57.5636 -64.4143 179.1544 168.8357 46.8579 -69.5735 -66.4754 171.5467 55.1154 -56.7783 62.5986 -176.3967 -167.8764 -48.4995 72.5052 64.1094 -176.5136 -55.5089 63.9775 -175.671 -54.3826 -175.5549 -55.2035 66.085 -53.6569 66.6946 -172.0169 -36.739 81.7937 -158.3436 -160.2123 -41.6795 78.1831 77.7739 -163.6933 -43.8307 -57.2889 176.7732 60.4086 -179.9509 54.1112 -62.2534 61.4707 -64.4672 179.1682 175.8458 54.5323 -62.4282 -64.8594 173.8271 56.8666 53.9752 -67.3383 175.7012 53.574 -69.0739 175.347 178.4788 55.8309 -59.7482 -64.2834 173.0687 57.4896 -23.795 159.3652 -148.5953 34.565 93.4635 -83.3762 23.0294 137.5986 -97.1435 -100.9326 13.6366 138.8945 136.358 -109.0728 16.1851 -53.9372 68.5158 -176.0643 68.3463 -169.2007 -53.7809 -175.7713 -53.3183 62.1015 130.1793 14.1037 -110.4976 10.1123 -105.9634 129.4354 -107.9057 136.0187 11.4174 43.3832 -78.0628 166.7646 165.1045 43.6584 -71.5141 -78.532 160.022 44.8494 3.1181 -177.8997 -179.9995 -1.0173 177.9611 -1.882 1.0556 -178.7875 -12.9022 168.0894 109.3199 -69.6885 -136.0565 44.935 0.3755 -179.6966 179.4092 -0.6628 -0.4266 179.7109 179.4186 -0.4439 -179.8815 0.2688 0.1885 -179.6612 179.9215 -0.2488 -0.2191 179.6106 -179.9898 -59.182 59.205 63.2391 -175.9532 -57.5662 -63.2362 57.5715 175.9585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15913 LenP2D= 49979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.92D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00216 0.00325 0.00412 0.00496 0.00540 0.00551 0.00841 0.00857 0.01024 0.01190 0.01431 0.01537 0.01589 0.01677 0.02020 0.02043 0.02060 0.02072 0.02097 0.02107 0.02109 0.02400 0.02453 0.03059 0.03305 0.03642 0.03883 0.03943 0.04211 0.04402 0.04460 0.04664 0.04753 0.04871 0.05023 0.05054 0.05180 0.05275 0.05378 0.05405 0.05450 0.05559 0.05617 0.05640 0.05734 0.05761 0.05764 0.05804 0.05904 0.06010 0.06273 0.06796 0.06920 0.07167 0.07672 0.07888 0.08116 0.08151 0.08294 0.08717 0.09541 0.10887 0.10980 0.11261 0.11557 0.13032 0.13488 0.13763 0.14487 0.15531 0.15688 0.15933 0.15993 0.16000 0.16001 0.16003 0.16011 0.16032 0.16064 0.16134 0.16269 0.17157 0.18386 0.18969 0.19532 0.20736 0.21267 0.22230 0.22791 0.23468 0.24245 0.24408 0.24765 0.25456 0.25631 0.26612 0.26967 0.27655 0.27859 0.28099 0.28240 0.28379 0.28828 0.28982 0.29503 0.30632 0.31103 0.31328 0.31564 0.31690 0.32045 0.32362 0.32584 0.32831 0.32876 0.32932 0.32961 0.32968 0.33029 0.33048 0.33092 0.33118 0.33278 0.33317 0.33763 0.33772 0.33908 0.33993 0.34129 0.34185 0.34446 0.34769 0.35121 0.35624 0.36105 0.39314 0.39512 0.40589 0.41560 0.44248 0.45447 0.45720 0.47211 0.49864 0.50316 0.50718 RFO step: Lambda=-1.83968814D-07. 1 2 3 0.00167807 0.00000172 0.00000000 0.00000125 0.00000072 0.00000072 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 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 2.75577 1.88274 2.80613 1.87069 2.65842 2.78696 2.95302 2.94779 2.92096 2.93327 2.90674 2.92607 2.11008 2.95269 2.91737 2.10027 2.94402 2.90627 2.10996 2.99571 2.09047 2.93458 2.09984 2.09244 2.92982 2.08915 2.08515 2.09229 2.09281 2.09053 2.91339 2.09139 2.09717 2.08423 2.08719 2.08858 2.70299 2.67648 2.88692 2.09826 2.09182 2.66708 2.66865 2.06925 2.66949 2.07133 2.67485 2.06715 2.88483 2.09746 2.09754 2.08881 2.08510 2.08506 1.84346 1.90348 2.05270 1.74080 1.88957 1.98547 2.01155 1.90477 1.92708 1.96531 1.81474 1.84988 2.09681 1.85682 1.86488 1.89010 1.98713 1.90218 1.90717 1.89951 1.87628 1.95089 1.94799 1.83953 1.99262 1.85313 1.86825 2.02727 1.94651 1.83173 1.83003 1.91171 1.91658 1.94593 1.90302 1.93012 1.90099 1.91772 1.86395 1.81527 1.94224 1.97870 1.89169 1.95746 1.87755 1.92187 1.90575 1.90549 1.85145 1.92270 1.95605 1.96623 1.90653 1.91799 1.92747 1.88733 1.85494 1.92202 1.93054 1.90613 1.91127 1.92326 1.87002 1.95800 1.96259 1.90520 1.87969 1.87553 1.87923 2.11396 2.11426 2.05382 1.97608 1.89751 1.92913 1.89467 1.91113 1.85072 2.12735 2.09207 2.06364 2.14191 2.08598 2.05529 2.11964 2.10112 2.06242 2.07402 2.08728 2.12188 2.01807 2.18020 2.08490 1.86423 1.91116 1.91165 1.94196 1.94130 1.89330 1.92299 1.93065 1.93060 1.89423 1.89429 1.89009 1.39212 -0.70309 -2.77733 -1.64917 2.60783 0.46382 -3.13321 0.00409 3.13718 -1.04123 1.03292 3.10708 0.81001 -1.15280 -1.06724 2.91888 0.95606 1.08185 -1.21522 3.10515 -2.81567 -0.65872 1.39700 1.44939 -2.67685 -0.62113 -0.73020 1.42675 -2.80071 0.97399 -1.12558 3.11316 2.90520 0.80563 -1.23882 -1.21005 2.97356 0.92911 -1.08231 1.03969 3.12404 -3.00897 -0.88697 1.19738 1.04615 -3.11504 -1.03069 1.05067 -3.10748 -1.01319 -3.08624 -0.96120 1.13308 -0.96847 1.15657 -3.03233 -0.64587 1.38727 -2.77668 -2.86330 -0.83016 1.28908 1.30608 -2.94397 -0.82472 -0.95384 3.07376 1.05173 -3.12728 0.90032 -1.12172 1.11172 -1.14386 3.11729 3.02570 0.91065 -1.14331 -1.14193 3.02621 0.97224 0.91687 -1.19818 3.03105 0.91876 -1.23009 3.02445 -3.13249 1.00185 -1.02679 -1.07844 3.05590 1.02726 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0.00093 0.00099 0.00084 0.00100 0.00062 0.00105 0.00122 0.00084 0.00128 0.00133 0.00095 0.00139 0.00028 0.00026 0.00037 0.00022 0.00020 0.00031 0.00023 0.00021 0.00032 -0.00054 -0.00063 -0.00071 -0.00021 -0.00030 -0.00038 -0.00048 -0.00056 -0.00065 -0.00192 -0.00152 -0.00247 -0.00206 -0.00233 -0.00193 0.00160 0.00133 0.00144 0.00147 0.00120 0.00130 0.00115 0.00088 0.00099 -0.00031 -0.00009 -0.00009 -0.00020 0.00002 0.00002 -0.00019 0.00003 0.00003 -0.00126 -0.00126 -0.00144 -0.00122 -0.00123 -0.00141 -0.00118 -0.00118 -0.00136 -0.00016 0.00022 0.00035 -0.00021 0.00017 0.00030 -0.00013 0.00025 0.00038 0.00190 0.00115 0.00151 0.00077 -0.00091 -0.00100 -0.00052 -0.00061 -0.00080 -0.00007 -0.00113 -0.00040 -0.00125 -0.00052 -0.00039 -0.00016 -0.00110 -0.00088 -0.00013 -0.00015 -0.00004 -0.00006 -0.00017 -0.00028 -0.00039 -0.00050 0.00041 0.00053 0.00043 0.00055 0.00028 0.00029 0.00021 0.00009 0.00011 0.00002 0.00041 0.00043 0.00035 2.75608 1.88265 2.80635 1.87063 2.65847 2.78654 2.95323 2.94753 2.92080 2.93338 2.90667 2.92624 2.11003 2.95278 2.91758 2.10020 2.94387 2.90628 2.10998 2.99549 2.09044 2.93454 2.09985 2.09245 2.92986 2.08915 2.08515 2.09227 2.09282 2.09056 2.91334 2.09139 2.09716 2.08419 2.08719 2.08854 2.70304 2.67646 2.88689 2.09831 2.09181 2.66706 2.66871 2.06923 2.66952 2.07129 2.67473 2.06714 2.88490 2.09750 2.09758 2.08879 2.08512 2.08507 1.84339 1.90348 2.05276 1.74084 1.88944 1.98538 2.01163 1.90494 1.92701 1.96538 1.81469 1.84981 2.09675 1.85687 1.86494 1.89025 1.98697 1.90232 1.90697 1.89964 1.87622 1.95127 1.94794 1.83932 1.99269 1.85312 1.86800 2.02729 1.94670 1.83110 1.83003 1.91183 1.91693 1.94577 1.90312 1.93013 1.90112 1.91769 1.86391 1.81548 1.94212 1.97866 1.89168 1.95744 1.87753 1.92201 1.90547 1.90548 1.85142 1.92285 1.95609 1.96625 1.90672 1.91784 1.92742 1.88727 1.85499 1.92208 1.93046 1.90602 1.91129 1.92336 1.87002 1.95795 1.96249 1.90524 1.87969 1.87558 1.87933 2.11381 2.11439 2.05383 1.97625 1.89731 1.92926 1.89439 1.91135 1.85065 2.12729 2.09211 2.06366 2.14189 2.08603 2.05526 2.11952 2.10118 2.06248 2.07398 2.08731 2.12189 2.01806 2.18008 2.08504 1.86432 1.91133 1.91178 1.94182 1.94116 1.89319 1.92303 1.93062 1.93063 1.89424 1.89430 1.89002 1.39210 -0.70326 -2.77764 -1.64976 2.60736 0.46349 -3.13369 0.00373 3.13692 -1.04150 1.03270 3.10674 0.80974 -1.15308 -1.06752 2.91867 0.95584 1.08132 -1.21568 3.10468 -2.81656 -0.65936 1.39684 1.44860 -2.67739 -0.62119 -0.73109 1.42611 -2.80088 0.97469 -1.12500 3.11372 2.90591 0.80622 -1.23825 -1.20910 2.97439 0.92993 -1.08151 1.04036 3.12478 -3.00828 -0.88641 1.19801 1.04665 -3.11467 -1.03024 1.04998 -3.10843 -1.01421 -3.08699 -0.96221 1.13201 -0.96914 1.15564 -3.03333 -0.64487 1.38833 -2.77576 -2.86230 -0.82911 1.28998 1.30701 -2.94298 -0.82389 -0.95284 3.07438 1.05278 -3.12606 0.90116 -1.12044 1.11305 -1.14291 3.11868 3.02598 0.91092 -1.14294 -1.14171 3.02641 0.97256 0.91710 -1.19796 3.03137 0.91822 -1.23071 3.02374 -3.13270 1.00155 -1.02718 -1.07892 3.05534 1.02661 -0.38016 2.81449 -2.61413 0.58052 1.62382 -1.46472 0.43181 2.49152 -1.67101 -1.77618 0.28353 2.40418 2.45428 -1.76919 0.35146 -0.93322 1.20411 -3.05618 1.16765 -2.97821 -0.95531 -3.07937 -0.94204 1.08086 2.28893 0.21827 -1.88092 0.22079 -1.84988 2.33412 -1.84937 2.36315 0.26396 0.81626 -1.29052 2.96818 2.94274 0.83596 -1.18853 -1.28761 2.88879 0.86431 0.07042 -3.08873 -3.12244 0.00159 3.09066 -0.04732 0.00035 -3.13762 -0.28761 2.87126 1.82083 -1.30348 -2.44936 0.70952 -0.00157 3.13696 3.12310 -0.02156 -0.00233 -3.14032 3.13571 -0.00228 3.13723 -0.00043 -0.00137 -3.13903 -3.13494 0.00233 0.00298 3.14025 3.13894 -1.04977 1.04438 1.05378 -3.13492 -1.04078 -1.05891 1.03557 3.12971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000014 0.009508 0.001678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.175089e-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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 22 22 22 23 23 23 8 42 11 43 21 22 5 8 9 14 6 10 24 7 13 25 12 15 26 11 27 12 28 29 11 30 31 32 33 34 16 35 36 37 38 39 17 18 17 40 41 19 20 44 21 45 21 46 23 47 48 49 50 51 1.4583 0.9963 1.4849 0.9899 1.4068 1.4748 1.5627 1.5599 1.5457 1.5522 1.5382 1.5484 1.1166 1.5625 1.5438 1.1114 1.5579 1.5379 1.1165 1.5853 1.1062 1.5529 1.1112 1.1073 1.5504 1.1055 1.1034 1.1072 1.1075 1.1063 1.5417 1.1067 1.1098 1.1029 1.1045 1.1052 1.4304 1.4163 1.5277 1.1104 1.1069 1.4114 1.4122 1.095 1.4126 1.0961 1.4155 1.0939 1.5266 1.1099 1.11 1.1054 1.1034 1.1034 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 8 11 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 12 12 15 1 1 1 4 4 11 4 4 4 12 12 28 5 5 5 11 11 30 2 2 2 8 8 10 7 7 7 9 9 33 6 6 6 16 16 35 4 4 4 37 37 38 7 7 17 13 13 13 17 17 40 15 15 16 15 15 20 17 17 21 18 18 21 3 3 19 3 3 3 23 23 47 22 22 22 49 49 50 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 42 43 22 8 9 14 9 14 14 6 10 24 10 24 24 7 13 25 13 25 25 12 15 26 15 26 26 4 11 27 11 27 27 12 28 29 28 29 29 11 30 31 30 31 31 8 10 32 10 32 32 9 33 34 33 34 34 16 35 36 35 36 36 37 38 39 38 39 39 17 18 18 17 40 41 40 41 41 16 19 19 20 44 44 21 45 45 21 46 46 19 20 20 23 47 48 47 48 48 49 50 51 50 51 51 105.6224 109.0615 117.6112 99.7404 108.2645 113.7592 115.2533 109.1352 110.4137 112.6038 103.9768 105.9903 120.1384 106.3879 106.8498 108.2945 113.854 108.9867 109.2729 108.8341 107.5029 111.7779 111.6116 105.3973 114.1688 106.1765 107.0426 116.1542 111.527 104.9505 104.8532 109.5327 109.8117 111.4938 109.035 110.5875 108.9186 109.8771 106.7967 104.0071 111.2823 113.371 108.3859 112.1542 107.5757 110.1151 109.1912 109.1767 106.0805 110.1625 112.0735 112.6565 109.2363 109.8926 110.436 108.1363 106.2802 110.1234 110.6118 109.213 109.5077 110.1946 107.1443 112.1854 112.4483 109.1601 107.6983 107.46 107.672 121.1211 121.1379 117.6752 113.2211 108.7192 110.531 108.5567 109.4995 106.0385 121.8883 119.8669 118.238 122.7224 119.5178 117.7595 121.4463 120.3853 118.1681 118.8328 119.5921 121.5748 115.6269 124.9164 119.4562 106.8127 109.5013 109.5295 111.2661 111.2284 108.478 110.1789 110.6182 110.6154 108.5316 108.5347 108.2941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 42 42 42 43 43 43 22 22 21 21 21 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 13 13 13 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 15 15 15 26 26 26 6 6 12 12 26 26 1 1 1 4 4 4 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 35 35 35 36 36 36 7 7 18 18 7 7 17 17 13 13 40 40 41 41 15 15 16 16 15 15 44 44 17 17 45 45 18 18 46 46 3 3 3 47 47 47 48 48 1 1 1 2 2 2 3 3 3 3 3 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 8 8 8 11 11 11 21 21 22 22 22 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 4 11 27 8 10 32 19 20 23 47 48 6 10 24 6 10 24 6 10 24 1 11 27 1 11 27 1 11 27 12 28 29 12 28 29 12 28 29 37 38 39 37 38 39 37 38 39 7 13 25 7 13 25 7 13 25 11 30 31 11 30 31 11 30 31 12 15 26 12 15 26 12 15 26 16 35 36 16 35 36 16 35 36 9 33 34 9 33 34 9 33 34 17 18 17 18 17 18 2 10 32 2 10 32 2 10 32 7 33 34 7 33 34 7 33 34 2 8 32 2 8 32 2 8 32 17 40 41 17 40 41 17 40 41 16 19 16 19 20 44 20 44 15 19 15 19 15 19 21 45 21 45 21 46 21 46 3 20 3 20 3 19 3 19 49 50 51 49 50 51 49 50 79.7624 -40.2842 -159.1291 -94.4905 149.4174 26.5747 -179.5196 0.2341 179.7474 -59.658 59.1821 178.0226 46.4103 -66.0506 -61.1483 167.2394 54.7784 61.9853 -69.627 177.9121 -161.3261 -37.7419 80.0423 83.0437 -153.3721 -35.5879 -41.8373 81.7469 -160.4688 55.8055 -64.4908 178.3708 166.4558 46.1594 -70.9789 -69.3309 170.3727 53.2344 -62.0116 59.57 178.9942 -172.401 -50.8194 68.6048 59.9399 -178.4785 -59.0543 60.199 -178.0454 -58.0517 -176.8284 -55.0728 64.9209 -55.489 66.2666 -173.7397 -37.0057 79.4844 -159.092 -164.055 -47.5648 73.8588 74.833 -168.6768 -47.2533 -54.651 176.1138 60.2597 -179.1802 51.5846 -64.2695 63.6969 -65.5384 178.6075 173.3599 52.1767 -65.5068 -65.4278 173.3889 55.7055 52.5328 -68.6504 173.6661 52.641 -70.4787 173.2885 -179.4784 57.4018 -58.831 -61.79 175.0903 58.8575 -21.6719 161.345 -149.6373 33.3796 93.1718 -83.8113 24.6491 142.6773 -95.8242 -101.8517 16.1765 137.675 140.5542 -101.4177 20.0809 -53.4521 68.9956 -175.101 66.9127 -170.6396 -54.7363 -176.4242 -53.9764 61.9269 131.2182 12.5781 -107.6861 12.7204 -105.9197 133.816 -105.8937 135.4662 15.2019 46.7775 -73.9541 170.044 168.6185 47.8868 -68.1151 -73.7669 165.5015 49.4996 3.9263 -177.0372 -178.9895 0.0471 177.1338 -2.6539 0.0501 -179.7376 -16.433 164.5153 104.3906 -74.661 -140.2661 40.6823 -0.0678 179.7437 179.0037 -1.1849 -0.1258 -179.9185 179.6654 -0.1273 179.7594 -0.0087 -0.0561 -179.8242 -179.6421 0.1029 0.1463 179.8914 179.8322 -60.1641 59.8264 60.3721 -179.6242 -59.6337 -60.6948 59.3089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 AuxInfo=1/0/N:23,14,22,16,20,13,18,12,9,19,10,17,21,15,7,6,5,11,8,4,2,1,3/CRV:5.3,7.3,10.3,12.3,13.3,14.3/rA:51OOOCCCCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s3;s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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-0.00362 0.04707 -0.05966 0.03485 -0.15508 0.09668 -0.02885 -0.03448 0.14596 0.07694 0.00775 0.05238 0.02596 0.00019 0.15342 0.14394 -0.03714 -0.03213 0.01954 -0.15502 -0.28498 0.20784 -0.13024 -0.25814 -0.13054 -0.00167 0.67526 -0.66443 -0.41744 0.40253 0.06437 -0.22047 0.20166 -0.05184 -0.05899 0.20537 0.01069 0.00372 -0.00839 -0.00942 0.02231 0.06691 0.06399 0.05890 0.06347 0.04017 -0.02844 -0.14718 0.27339 -0.59487 -0.20679 -0.07334 0.03880 0.07939 -0.00511 0.00054 0.01444 0.00073 0.00688 0.00798 -0.00074 -0.06453 0.01018 0.00073 0.00033 0.01775 -0.00196 0.00171 0.00203 -0.00152 -0.00084 0.00753 0.00316 0.00014 -0.00010 -0.00003 0.00014 0.00108 -0.00002 0.00136 0.00278 0.00059 -0.00244 -0.00001 -0.00015 -0.00197 0.00020 0.00000 0.00000 0.00029 0.00013 0.00004 0.00004 0.00003 0.00009 0.00009 0.00004 0.00003 0.00005 0.00018 0.00029 0.00007 0.00381 0.00007 0.00003 0.00003 0.00009 0.00019 0.00002 -0.00167 -0.00010 -0.00009 -0.00239 0.00167 -0.00171 0.00023 0.00283 0.00118 0.00182 0.00490 -0.00019 0.00386 0.00621 0.01931 0.01530 -0.00849 0.01074 0.00906 -0.00168 0.00796 -0.00001 0.00645 0.00635 -0.00382 -0.04978 0.02034 0.00464 -0.00301 0.00118 -0.00506 0.00361 0.00156 -0.00589 -0.01095 -0.00254 -0.07314 0.01506 0.01550 0.00049 -0.08765 -0.06187 0.05188 0.03878 0.04686 -0.04070 0.00086 -0.00697 0.10362 0.00512 0.00549 -0.00655 0.01898 -0.02077 -0.01531 -0.01553 -0.05139 -0.00913 -0.00158 0.00291 0.01814 -0.00325 -0.03700 0.02689 0.04570 -0.00087 0.14992 -0.01006 0.12980 -0.03976 -0.57742 -0.08709 -0.35107 0.17199 -0.21064 0.06250 -0.22397 -0.25983 -0.19764 -0.00617 -0.07281 0.00467 0.04490 -0.02558 -0.01390 0.07233 0.35311 -0.30562 -1.24588 -0.51613 -0.27132 0.10242 -0.18926 -0.23375 -0.21615 0.97795 0.96562 -0.56717 0.68289 -0.20712 -0.00365 0.17031 0.33517 0.17855 -0.12407 -0.04265 -0.20438 0.11674 -0.07210 0.00783 -0.10477 -0.01904 -0.17704 -0.00656 -0.12115 0.16356 -0.33878 0.23410 0.14103 0.32830 -0.09604 0.20039 -0.04421 -0.11385 -0.07253 -0.08453 -0.06997 -0.00050 0.03741 -0.07605 0.07294 -0.06051 -0.01856 -0.07718 0.09227 -0.00837 0.14358 0.01072 -0.10750 0.05774 -0.20965 -0.01749 -0.20809 0.13502 -0.02688 0.17324 -0.23372 0.26054 0.05381 0.05727 -0.19758 -0.19964 -0.45484 -0.34059 0.33946 0.06947 0.17985 -0.12035 -0.33242 -0.04000 0.09981 0.07567 -0.17268 0.00784 0.10555 0.36722 0.13868 -0.26807 0.23809 -0.05103 -0.09917 -0.09497 -0.09391 -0.07878 -0.08938 -0.28725 0.05699 -0.02002 -0.12867 -0.06969 -0.02578 -0.10277 0.01901 0.09033 0.16764 -0.91953 -0.36336 -0.11011 -0.16610 -0.15956 0.15111 -0.58498 -0.88619 0.11401 0.04889 -0.06190 0.18627 0.46093 -0.45009 0.20584 0.43340 0.35752 0.12413 -1.08301 1.35555 1.04039 -0.75614 -0.27117 0.16538 -0.47598 0.23987 0.03152 -0.30515 -0.09684 0.01340 -0.04397 0.03129 0.02903 0.04375 -0.15524 -0.08929 -0.02218 -0.01422 0.06736 0.16197 -0.15917 0.17383 0.02662 0.01436 -0.00330 -0.05326 0.01867 -0.06574 -0.09072 -0.00322 -0.00013 -0.01688 0.00043 0.00485 -0.00403 -0.01172 -0.00151 -0.09222 0.01246 -0.01138 -0.01294 0.01840 0.01037 -0.11833 -0.06560 -0.00580 0.00044 -0.00101 0.00033 0.00289 -0.00068 -0.00066 -0.00100 0.00073 0.00085 -0.00005 0.00029 -0.00311 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 1.3625 0.6997 0.5854 1.6397 -132.7027 -138.0402 -137.4198 10.4436 -2.2328 -2.6817 3.3515 -1.9860 -1.3655 10.4436 -2.2328 -2.6817 137.8919 0.4009 20.6868 47.9535 30.1463 -0.7546 -15.1784 4.9597 9.9116 17.0757 -11278.2349 -1519.0008 -527.5480 359.1748 190.8195 -113.9631 -11.4592 187.2486 -12.9420 -2423.3023 -2083.7589 -340.4702 -121.5393 51.9048 -71.5640 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:23,14,22,16,20,13,18,12,9,19,10,17,21,15,7,6,5,11,8,4,2,1,3/CRV:5.3,7.3,10.3,12.3,13.3,14.3/rA:51OOOCCCCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s3;s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8241896 0.0995950 0.0924481 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= 267 267 267 268 268 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 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= 15773 LenP2D= 49447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.09D-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= 265 265 266 267 267 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1002.78812007999 -1002.92092556707 -0.132805487076 -1003.23393073936 -0.313005172290 -1003.24248834685 -0.008557607493 -1003.25591153504 -0.013423188188 -1003.25742476758 -0.001513232541 -1003.25748725710 -0.000062489516 -1003.25749524025 -0.000007983157 -1003.25797124156 -0.000476001302 -1003.25797147442 -0.000000232868 -1003.25797199435 -0.000000519920 -1003.25797231813 -0.000000323784 -1003.25797233812 -0.000000019995 -1003.25797233862 -0.000000000496 -1003.25797233869 -0.000000000074 -1003.25797233875 -0.000000000056 -1003.25797234 16 9.990346386847e+02 -6.349835027587e+03 2.341606421310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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. 5.36037392e-01 2.75279920e-01 2.30324324e-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 -0.020522200 0.024558181 -0.009130422 -0.010747462 -0.012242081 -0.022120879 0.013366862 -0.003287023 -0.003260030 -0.002817124 -0.001721012 0.017343022 0.001347083 0.002802740 -0.005141744 -0.001184292 -0.001623716 0.009642527 -0.003917011 -0.000448697 -0.000485948 0.010836777 -0.003936844 0.008469512 -0.002636468 0.006262030 -0.001202509 0.003142223 -0.004955057 0.004019263 0.004512239 -0.006513711 0.004939618 0.003017538 0.007140883 0.002146062 -0.001644239 -0.003819463 -0.003100260 0.001331643 -0.005411981 -0.004285920 -0.003328785 0.000181909 0.002247359 -0.002639943 -0.013543449 -0.001959917 0.001449379 -0.004809925 -0.000829384 -0.000582626 0.007787379 0.001468493 -0.003343297 0.008632301 0.002581418 0.001024346 0.003300999 0.000818154 -0.002364149 -0.011813734 -0.002386699 -0.000172994 -0.009998891 -0.002014634 0.007815320 0.001043822 -0.001333478 -0.000414501 0.002870442 -0.004510763 0.001328284 -0.002513250 0.005677969 -0.004158921 -0.000852812 -0.004577907 0.005777881 -0.004248652 -0.000082626 -0.000162107 -0.002714491 0.002801929 0.000074889 0.001566856 -0.001077349 -0.002074734 0.002943876 0.000573259 0.000029707 -0.002252934 0.002196227 0.002339488 0.001120033 0.005265431 0.001378422 -0.000353316 0.000278803 -0.002158507 0.000217355 -0.000171062 -0.000117997 -0.000709403 -0.001040982 -0.000039681 0.002680762 0.002074925 0.000802025 0.001591123 -0.002263184 -0.002172239 -0.002916392 -0.002852780 -0.001770896 0.006464569 -0.001100590 -0.001408833 0.000096760 0.001172860 0.000642181 0.001300998 -0.001335353 0.001920972 -0.002182121 -0.000178378 -0.006162625 0.002581129 0.001616052 0.000249558 0.001211521 0.000075645 0.002380061 -0.004129776 -0.001166307 0.005050646 0.005813590 0.000353696 0.001970690 0.005252562 -0.000608279 0.002573843 0.004778757 0.001859718 0.004936654 0.004706399 0.000019562 -0.000641479 -0.000731821 0.003963228 -0.002115603 0.000823576 -0.003387351 0.024558181 0.005363743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1003.27091203625 -1003.27098994426 -0.000077908006 -1003.27098896203 0.000000982229 -1003.27155826926 -0.000569307229 -1003.27155931978 -0.000001050520 -1003.27155912301 0.000000196769 -1003.27155966100 -0.000000537992 -1003.27155968156 -0.000000020559 -1003.27155968290 -0.000000001341 -1003.27155968300 -0.000000000097 -1003.27155968296 0.000000000040 -1003.27155968 11 9.981466481180e+02 -6.295839396165e+03 2.315203614485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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. (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 -18.780170 -18.774299 -18.747963 -9.954700 -9.951961 -9.951070 -9.938797 -9.904180 -9.899992 -9.899567 -9.897443 -9.895537 -9.895414 -9.894631 -9.894408 -9.892813 -9.891132 -9.890223 -9.888167 -9.887922 -9.886564 -9.884157 -9.872693 -0.955576 -0.944336 -0.911891 -0.785356 -0.768853 -0.730751 -0.710126 -0.697469 -0.682741 -0.662743 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0.281030 0.284081 0.289249 0.292264 0.294483 0.309371 0.313777 0.317368 0.320493 0.324631 0.329481 0.334233 0.337600 0.346202 0.352993 0.360588 0.367477 0.370007 0.378637 0.380686 0.389125 0.393275 0.399766 0.407655 0.412478 0.416998 0.424084 0.426236 0.435912 0.439454 0.444125 0.448680 0.455916 0.460157 0.466086 0.471093 0.481357 0.491763 0.497527 0.510375 0.515278 0.518897 0.534026 0.536876 0.553544 0.556289 0.562796 0.567227 0.580270 0.590607 0.595035 0.603543 0.614248 0.635916 0.642657 0.655951 0.662759 0.679427 0.718914 0.731853 0.738625 0.758489 0.759903 0.785016 0.792201 0.818006 0.825607 0.833672 0.839261 0.857535 0.869588 0.872777 0.875778 0.899349 0.910136 0.920617 0.938929 0.942130 0.950751 0.965162 0.968752 0.977028 0.983258 0.998181 1.021085 1.027154 1.042508 1.050459 1.054159 1.071853 1.073894 1.076728 1.083522 1.087344 1.093347 1.106825 1.113917 1.119496 1.129002 1.138502 1.153038 1.167918 1.173102 1.190950 1.215063 1.229809 1.248218 1.259217 1.260595 1.274973 1.280921 1.286609 1.331912 1.362052 1.381680 1.405433 1.446538 1.472659 1.485995 1.546177 1.621900 1.647368 1.704225 1.812253 1.829604 22.339659 22.484233 22.504283 22.554152 22.572821 22.587164 22.616462 22.625831 22.630375 22.638953 22.657600 22.681910 22.699515 22.707603 22.722251 22.743853 22.747852 22.764292 22.774557 22.819703 41.491884 41.564847 41.575973 29.116156 29.118592 29.117803 15.960136 15.956338 15.959617 15.958362 15.954502 15.957882 15.957518 15.953887 15.954099 15.956553 15.957012 15.953905 15.956560 15.955881 15.956372 15.956857 15.952804 15.957275 15.956905 15.955697 2.523680 2.436602 2.642417 1.360242 1.458189 1.461312 1.384164 1.525569 1.490758 1.588996 1.586969 1.514511 1.602880 1.410690 1.477714 1.497889 1.439554 1.524796 1.508351 1.429723 1.400312 1.205789 1.328943 1.509787 1.262510 1.026429 1.274304 1.338404 1.135214 1.172167 1.145335 1.195506 1.347814 1.288792 1.207832 1.239020 1.291521 1.157413 1.359541 1.253415 1.178659 1.149243 1.461830 1.246920 1.321472 1.310478 1.414920 1.550197 1.175404 1.438721 1.577781 1.553571 1.308760 1.916563 1.724371 1.330995 1.641304 1.609092 1.762578 1.943839 1.190033 2.129551 1.651275 1.353377 1.618246 1.589501 2.021932 1.428115 1.327332 1.148180 1.195151 1.335857 1.193334 1.347676 1.307342 1.303120 1.303460 1.386287 1.147905 1.238817 1.285759 1.219747 1.211811 1.312820 1.316079 1.231172 1.127230 1.298528 1.666705 1.190108 1.071238 1.490907 1.254588 1.348837 1.285780 1.519616 1.207067 1.440469 1.585563 1.258148 1.367601 1.665033 1.567266 1.587802 1.388411 1.524790 1.325612 1.525530 1.634894 1.539663 1.690900 1.487404 1.225571 1.531177 1.373557 1.493022 1.507095 1.450374 1.363658 1.557006 1.640062 1.503313 1.555776 2.030171 1.521809 1.688892 1.599600 1.857467 1.764791 1.750465 1.917619 1.685101 1.912204 2.009594 1.800866 2.286385 1.993267 2.192837 1.771541 2.033077 1.973450 2.155677 2.166998 2.336307 2.254339 2.366916 2.185144 2.246263 1.840851 1.946075 1.882431 2.000685 2.428927 1.859771 2.043896 1.861077 1.832296 2.202723 2.130592 1.974644 2.166610 2.027074 1.960042 2.024600 2.087190 2.125996 2.196910 2.390892 2.413682 2.672279 2.592477 2.372717 2.196195 2.177572 2.245726 2.010041 2.395494 2.375359 2.291851 2.242170 2.546533 2.297787 2.738610 2.621895 2.819653 2.607931 2.992175 2.638518 2.633846 2.701547 2.922017 2.964554 2.897845 2.850233 2.777427 2.835229 3.087432 2.873015 2.912156 2.919543 2.965781 2.979361 2.808454 2.998270 2.615052 2.699763 2.810848 2.645691 2.746104 2.923205 2.851986 2.958199 2.837693 2.681147 2.788729 2.686849 2.752751 2.871733 2.901156 2.862064 2.789994 2.818282 2.860110 2.747071 2.777411 2.784653 2.760852 2.869495 2.919112 2.988612 2.926697 2.946559 3.073415 3.015665 3.210872 3.466108 3.465071 4.570025 5.337449 4.797450 57.410731 57.419276 57.404802 57.416535 57.405892 57.408989 57.411335 57.406995 57.386329 57.404081 57.405693 57.400222 57.373767 57.386821 57.399013 57.395114 57.393915 57.393713 57.396294 57.384648 105.850381 105.844583 105.841713 9.981466481180D+02 PT7919.500S Tue Mar 6 01:09:11 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 1.13227 0.85953 0.94050 0.89755 1.19904 1.25344 1.01671 0.43873 0.47817 0.21932 1.13231 0.85950 0.94218 0.90933 1.05306 1.28752 1.11817 0.26679 0.49539 0.38367 1.13230 0.85935 0.94334 0.90004 1.00246 1.14911 1.29749 0.17623 0.33554 0.46127 1.17434 0.81388 0.72094 0.49912 0.85919 0.87104 0.85584 -0.06093 -0.02844 -0.14792 1.17432 0.81394 0.71527 0.62700 0.87700 0.85444 0.89004 0.03514 0.04390 0.12559 1.17429 0.81398 0.71798 0.59517 0.86831 0.86642 0.89352 0.03841 0.01477 0.09038 1.17429 0.81393 0.71917 0.58728 0.86985 0.86995 0.89234 0.02341 0.08620 0.14589 1.17444 0.81391 0.73734 0.59096 0.82612 0.84925 0.87671 0.08346 0.09238 0.25285 1.17427 0.81410 0.72017 0.65958 0.86730 0.89814 0.90407 0.10465 0.18241 0.22780 1.17424 0.81411 0.72123 0.65737 0.85240 0.90077 0.92983 0.08002 0.17305 0.29760 1.17444 0.81401 0.74220 0.56239 0.86382 0.89698 0.78633 0.14679 0.10074 0.03113 1.17427 0.81413 0.71958 0.64893 0.87264 0.87969 0.91350 0.10016 0.14477 0.22352 1.17425 0.81414 0.71776 0.67384 0.87762 0.89211 0.90548 0.10150 0.16250 0.21767 1.17417 0.81423 0.71801 0.74405 0.93203 0.93088 0.87604 0.29877 0.26129 0.15309 1.17430 0.81374 0.74700 0.43803 0.90623 0.91211 0.79983 -0.04858 -0.15977 0.15877 1.17422 0.81413 0.72050 0.65945 0.88487 0.89153 0.91286 0.13943 0.17379 0.21516 1.17435 0.81377 0.75348 0.40383 0.92256 0.90607 0.77259 -0.13344 -0.09809 0.18104 1.17432 0.81392 0.74730 0.56648 0.92149 0.93759 0.77775 0.01171 0.15282 0.25386 1.17427 0.81394 0.74293 0.58291 0.92549 0.92061 0.81180 0.12073 0.23141 0.25361 1.17425 0.81404 0.74091 0.54222 0.93038 0.91364 0.82296 0.09209 0.13808 0.28418 1.17441 0.81393 0.77711 0.28634 0.78014 0.96409 0.81443 -0.04452 -0.09104 0.17774 1.17440 0.81419 0.75005 0.60309 0.81648 0.81148 0.96434 0.04219 0.09099 0.17383 1.17420 0.81430 0.72635 0.68322 0.88085 0.91639 0.93271 0.14356 0.19927 0.22779 0.51388 0.26298 0.51462 0.24892 0.51016 0.26984 0.51874 0.22798 0.51606 0.27641 0.51510 0.26440 0.50909 0.24309 0.51814 0.25740 0.52194 0.26583 0.51496 0.25552 0.51787 0.28935 0.51718 0.25820 0.51558 0.26323 0.51586 0.24317 0.51220 0.23120 0.51402 0.25326 0.51116 0.26476 0.51280 0.26143 0.48318 0.16505 0.48837 0.16474 0.52056 0.26005 0.51650 0.22089 0.52162 0.22880 0.51717 0.27499 0.51720 0.27543 0.51225 0.28101 0.51000 0.25633 0.50999 0.25627 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 -0.435246 -0.447919 -0.257127 0.442929 -0.156657 -0.073225 -0.182317 -0.297413 -0.552486 -0.600628 -0.118835 -0.491178 -0.536868 -0.902559 0.258337 -0.585929 0.303829 -0.357236 -0.577695 -0.452771 0.347375 -0.241032 -0.698633 0.223141 0.236455 0.220009 0.253283 0.207533 0.220493 0.247824 0.224460 0.212235 0.229528 0.192774 0.224611 0.221195 0.240969 0.256605 0.232721 0.224085 0.225767 0.351772 0.346889 0.219393 0.262612 0.249576 0.207834 0.207371 0.206737 0.233668 0.233742 0.00000 -9.95107 -9.93880 -9.90418 -9.89999 -9.89957 -9.89744 -9.89554 -9.89541 -9.89463 -9.89441 -9.89281 -9.89113 -9.89022 -9.88817 -9.88792 -9.88656 -9.88416 -9.87269 -0.95558 -0.94434 -0.91189 -0.78536 -0.76885 -0.73075 -0.71013 -0.69747 -0.68274 -0.66274 -0.64706 -0.63496 -0.61047 -0.60359 -0.57134 -0.56010 -0.54500 -0.53454 -0.51456 -0.50599 -0.49045 -0.48534 -0.46396 -0.46238 -0.44304 -0.42413 -0.42277 -0.41552 -0.40761 -0.40139 -0.39467 -0.39156 -0.37585 -0.37292 -0.36346 -0.36279 -0.35496 -0.34948 -0.34801 -0.33970 -0.33822 -0.33460 -0.32651 -0.32320 -0.31977 -0.31419 -0.30719 -0.30372 -0.29971 -0.29111 -0.28737 -0.28154 -0.27864 -0.27005 -0.26665 -0.26576 -0.25602 -0.25081 -0.24466 -0.23149 -0.20846 -0.20348 -0.17912 -0.02955 -0.01399 0.01677 0.06235 0.07054 0.08074 0.08390 0.08849 0.09042 0.09538 0.09717 0.10446 0.10804 0.11131 0.11794 0.12018 0.12478 0.13188 0.13553 0.14111 0.14216 0.14675 0.15139 0.15536 0.15707 0.16252 0.16592 0.16890 0.17169 0.17555 0.17866 0.18326 0.18685 0.18735 0.19230 0.19406 0.19663 0.20202 0.20323 0.21137 0.22073 0.22429 0.22896 0.23079 0.23559 0.24049 0.24880 0.25919 0.26348 0.26816 0.27067 0.27250 0.28103 0.28408 0.28925 0.29226 0.29448 0.30937 0.31378 0.31737 0.32049 0.32463 0.32948 0.33423 0.33760 0.34620 0.35299 0.36059 0.36748 0.37001 0.37864 0.38069 0.38913 0.39328 0.39977 0.40766 0.41248 0.41700 0.42408 0.42624 0.43591 0.43945 0.44412 0.44868 0.45592 0.46016 0.46609 0.47109 0.48136 0.49176 0.49753 0.51037 0.51528 0.51890 0.53403 0.53688 0.55354 0.55629 0.56280 0.56723 0.58027 0.59061 0.59504 0.60354 0.61425 0.63592 0.64266 0.65595 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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 1.13234 0.85944 0.94578 0.91190 1.16560 1.18050 1.09406 0.41237 0.44105 0.29777 1.13237 0.85946 0.94487 0.92047 0.99111 1.33276 1.10802 0.22636 0.54362 0.39856 1.13234 0.85934 0.94467 0.90895 0.98432 1.14117 1.30197 0.19155 0.33698 0.46794 1.17436 0.81389 0.72035 0.50817 0.85890 0.86376 0.85308 -0.08047 -0.03217 -0.11605 1.17432 0.81394 0.71528 0.62713 0.87206 0.85448 0.89284 0.03373 0.04048 0.10464 1.17430 0.81398 0.71811 0.59718 0.86266 0.86190 0.89841 0.03565 0.00785 0.12505 1.17432 0.81394 0.71878 0.60278 0.85832 0.86617 0.89531 0.01732 0.08414 0.13019 1.17448 0.81390 0.73415 0.60901 0.81449 0.81693 0.90232 0.06313 0.07702 0.25918 1.17429 0.81411 0.71997 0.66650 0.86023 0.89813 0.89957 0.10249 0.18810 0.21016 1.17426 0.81412 0.72102 0.65776 0.84498 0.89851 0.92984 0.07538 0.18176 0.29523 1.17450 0.81401 0.73902 0.58846 0.83858 0.89474 0.78415 0.13642 0.12503 0.06154 1.17429 0.81414 0.71965 0.65021 0.86724 0.87559 0.91392 0.10379 0.13870 0.22638 1.17427 0.81415 0.71825 0.67104 0.87402 0.88889 0.90205 0.10164 0.15923 0.20584 1.17421 0.81425 0.71852 0.73925 0.92578 0.92774 0.86583 0.27808 0.26448 0.15589 1.17435 0.81377 0.74547 0.47585 0.89648 0.90523 0.78982 -0.05017 -0.17565 0.16940 1.17425 0.81414 0.72081 0.66794 0.87946 0.88672 0.91181 0.14253 0.17753 0.20753 1.17440 0.81381 0.75167 0.43840 0.91278 0.89867 0.76682 -0.13849 -0.11056 0.18987 1.17436 0.81395 0.74687 0.58030 0.91405 0.93429 0.77164 0.02116 0.15877 0.25932 1.17429 0.81397 0.74221 0.59082 0.91836 0.91965 0.80594 0.11991 0.22679 0.25819 1.17430 0.81407 0.74159 0.55378 0.92307 0.90738 0.81221 0.08223 0.12371 0.28664 1.17445 0.81397 0.77429 0.31554 0.76815 0.95486 0.81085 -0.04560 -0.08958 0.18680 1.17442 0.81422 0.74737 0.60604 0.81825 0.80222 0.96017 0.04134 0.09866 0.17405 1.17422 0.81432 0.72513 0.69037 0.86831 0.91726 0.93266 0.13445 0.19753 0.23320 0.51559 0.27663 0.51631 0.24645 0.51210 0.28615 0.51950 0.23493 0.51384 0.29273 0.51380 0.26136 0.50947 0.24203 0.51617 0.26262 0.52003 0.26694 0.51430 0.25958 0.51749 0.29042 0.51638 0.26539 0.51390 0.27145 0.51399 0.25884 0.51153 0.23909 0.50922 0.25417 0.51152 0.26572 0.51372 0.25993 0.47813 0.17674 0.48756 0.15850 0.51881 0.26193 0.51302 0.23382 0.51701 0.24062 0.51490 0.27996 0.51486 0.28040 0.50791 0.28699 0.50858 0.26043 0.50853 0.26017 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 -0.440808 -0.457591 -0.269219 0.436182 -0.128898 -0.095097 -0.161272 -0.264586 -0.533557 -0.592878 -0.156455 -0.483890 -0.509381 -0.864034 0.255450 -0.582719 0.302623 -0.374694 -0.570143 -0.418987 0.336276 -0.236749 -0.687446 0.207784 0.237235 0.201748 0.245574 0.193435 0.224840 0.248503 0.221210 0.213032 0.226117 0.192088 0.218225 0.214651 0.227172 0.249378 0.236617 0.222762 0.226355 0.345138 0.353940 0.219261 0.253162 0.242367 0.205141 0.204740 0.205095 0.230998 0.231304 0.00000 1.99483337e-01 -2.07580047e-01 3.93406684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5070 -0.5276 0.9999 1.2391 -124.8027 -137.6681 -139.5103 19.7193 -3.4938 -2.4439 9.1910 -3.6744 -5.5166 19.7193 -3.4938 -2.4439 68.2449 -5.8351 27.0320 41.7504 -12.7322 10.6732 -9.2690 2.3822 9.4594 16.8356 -11106.0853 -1540.2864 -501.5061 767.2970 171.0447 -49.3308 -12.4128 166.5328 -11.6577 -2481.6913 -2226.4553 -343.5163 -131.7323 58.7077 -50.5787 0 -1003.2715597 7.828E-9 3.021E-5 6.833279,-2.7318461,-4.1014328,14.6608386,-2.5975404,-1.8169649 C01 [X(C20H28O3)] 0.1994833 -0.20758 0.3934067 @ -0.000038512 0.000037951 -0.000044208 -0.000033066 -0.000067766 -0.000037064 0.000033652 0.000085233 0.000019650 -0.000047832 0.000032668 0.000000272 0.000042290 -0.000033679 0.000037383 -0.000025611 0.000022803 -0.000040106 -0.000039901 0.000035861 0.000002309 0.000083126 -0.000103131 0.000067057 0.000008211 -0.000038355 0.000015209 -0.000030743 0.000015671 -0.000044074 0.000002241 0.000063332 0.000051616 0.000001892 -0.000036848 0.000002013 0.000041927 -0.000036586 -0.000001339 0.000008713 0.000036886 -0.000010383 0.000017420 0.000069706 -0.000012385 -0.000002544 0.000035408 0.000042173 0.000033811 -0.000047421 0.000002272 -0.000059729 -0.000011103 0.000001973 -0.000029682 -0.000060643 -0.000000572 0.000070411 -0.000036387 -0.000007254 0.000000987 0.000058363 0.000001806 -0.000090589 -0.000078133 -0.000010385 0.000017342 0.000044077 -0.000004896 0.000008638 -0.000003915 -0.000023020 0.000005233 -0.000012326 0.000025226 0.000021551 -0.000021093 -0.000001859 -0.000033189 0.000048995 -0.000027086 -0.000008187 0.000002300 0.000003309 -0.000002394 0.000008486 0.000007356 0.000005024 -0.000015773 0.000010311 -0.000002062 -0.000010146 0.000009533 0.000012655 -0.000020023 -0.000000074 -0.000005683 0.000005351 -0.000002362 0.000007920 0.000004137 0.000012350 -0.000004723 -0.000003949 -0.000007609 -0.000006811 -0.000001966 -0.000005131 -0.000010219 -0.000003974 0.000003438 0.000000568 -0.000014568 0.000005477 0.000006091 -0.000010108 0.000012178 -0.000009604 0.000008172 -0.000018233 0.000002629 -0.000012769 -0.000028449 -0.000005808 0.000013805 0.000074733 0.000033030 0.000004790 -0.000024209 0.000000410 0.000006405 -0.000011162 0.000006489 0.000014471 -0.000001881 0.000008286 0.000008627 -0.000014304 0.000005560 0.000013391 -0.000006815 0.000005093 0.000013504 0.000000620 -0.000001804 -0.000001098 -0.000005376 -0.000002126 -0.000006343 -0.000006512 -0.000000384 -0.000002289 -0.000011515 288.2121999999998 AuxInfo=1/0/N:23,14,22,16,20,13,18,12,9,19,10,17,21,15,7,6,5,11,8,4,2,1,3/CRV:5.3,7.3,10.3,12.3,13.3,14.3/rA:51OOOCCCCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s3;s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000264730 EM64L-G09RevD.01 6-Mar-2018 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:23,14,22,16,20,13,18,12,9,19,10,17,21,15,7,6,5,11,8,4,2,1,3/CRV:5.3,7.3,10.3,12.3,13.3,14.3/rA:51OOOCCCCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s3;s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12154.inp" -scrdir="/scratch/" chk=000264730-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 000264730 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| 0.000368 0.000077 0.076347 0.022705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.169370e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1979.2175915933 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:23,14,22,16,20,13,18,12,9,19,10,17,21,15,7,6,5,11,8,4,2,1,3/CRV:5.3,7.3,10.3,12.3,13.3,14.3/rA:51OOOCCCCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4;s4;s5;s2s8s10;s7s9;s6;s4;s7;s13;s15s16;s15;s17;s18;s3s19s20;s3;s22;s5;s6;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s1;s2;s18;s19;s20;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8241895 0.0995950 0.0924481 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= 15773 LenP2D= 49447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.09D-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= 264 265 266 267 267 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1002.82255672783 -1002.94677772852 -0.124221000699 -1003.24637567734 -0.299597948819 -1003.25649521336 -0.010119536020 -1003.26925431724 -0.012759103873 -1003.27085049443 -0.001596177194 -1003.27092911934 -0.000078624914 -1003.27093729176 -0.000008172412 -1003.27151897152 -0.000581679761 -1003.27151947967 -0.000000508148 -1003.27151985569 -0.000000376025 -1003.27152036022 -0.000000504526 -1003.27152037464 -0.000000014424 -1003.27152037542 -0.000000000783 -1003.27152037564 -0.000000000216 -1003.27152037567 -0.000000000034 -1003.27152037565 0.000000000021 -1003.27152038 17 9.981467760351e+02 -6.295839639856e+03 2.315203751852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037108. 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= 3.58D+02 1.07D+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= 1.05D+02 2.85D+00. 153 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 3.17D-01 4.64D-02. 153 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 9.79D-05 7.96D-04. 78 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 9.26D-09 6.92D-06. 3 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 6.54D-13 8.68D-08. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 8.09D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 695 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.842 -5.952 205.368 5.063 3.937 151.030 436.127 -3.191 384.056 13.167 18.895 277.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6308.400S Tue Mar 6 01:35:45 2018 -18.78017 -18.77430 -18.74796 -9.95470 -9.95196 -9.95107 -9.93880 -9.90418 -9.89999 -9.89956 -9.89744 -9.89554 -9.89542 -9.89463 -9.89441 -9.89281 -9.89113 -9.89022 -9.88817 -9.88792 -9.88656 -9.88415 -9.87269 -0.95558 -0.94434 -0.91189 -0.78535 -0.76885 -0.73075 -0.71012 -0.69747 -0.68274 -0.66274 -0.64706 -0.63496 -0.61047 -0.60359 -0.57134 -0.56010 -0.54499 -0.53454 -0.51456 -0.50599 -0.49045 -0.48534 -0.46395 -0.46238 -0.44304 -0.42413 -0.42276 -0.41552 -0.40761 -0.40139 -0.39467 -0.39156 -0.37585 -0.37292 -0.36346 -0.36279 -0.35496 -0.34948 -0.34801 -0.33970 -0.33822 -0.33460 -0.32651 -0.32320 -0.31977 -0.31419 -0.30719 -0.30372 -0.29971 -0.29110 -0.28737 -0.28154 -0.27864 -0.27005 -0.26665 -0.26576 -0.25602 -0.25081 -0.24466 -0.23148 -0.20846 -0.20348 -0.17911 -0.02955 -0.01399 0.01677 0.06235 0.07054 0.08074 0.08390 0.08849 0.09042 0.09537 0.09717 0.10446 0.10803 0.11131 0.11794 0.12018 0.12478 0.13188 0.13553 0.14110 0.14216 0.14675 0.15139 0.15536 0.15707 0.16252 0.16592 0.16890 0.17169 0.17555 0.17867 0.18326 0.18685 0.18735 0.19230 0.19407 0.19663 0.20202 0.20323 0.21137 0.22073 0.22428 0.22896 0.23079 0.23559 0.24049 0.24880 0.25920 0.26348 0.26815 0.27068 0.27250 0.28103 0.28409 0.28925 0.29226 0.29448 0.30937 0.31378 0.31737 0.32049 0.32463 0.32948 0.33423 0.33761 0.34620 0.35299 0.36058 0.36747 0.37001 0.37864 0.38068 0.38912 0.39328 0.39976 0.40766 0.41247 0.41699 0.42410 0.42623 0.43591 0.43946 0.44413 0.44867 0.45591 0.46016 0.46608 0.47108 0.48135 0.49176 0.49753 0.51038 0.51528 0.51890 0.53402 0.53688 0.55354 0.55630 0.56279 0.56723 0.58024 0.59060 0.59505 0.60353 0.61425 0.63592 0.64266 0.65595 0.66276 0.67942 0.71891 0.73185 0.73863 0.75849 0.75992 0.78502 0.79219 0.81800 0.82559 0.83367 0.83926 0.85754 0.86960 0.87277 0.87578 0.89935 0.91014 0.92062 0.93893 0.94213 0.95075 0.96516 0.96875 0.97703 0.98326 0.99818 1.02108 1.02715 1.04251 1.05047 1.05416 1.07186 1.07389 1.07673 1.08352 1.08734 1.09336 1.10682 1.11391 1.11950 1.12901 1.13850 1.15304 1.16792 1.17311 1.19095 1.21507 1.22982 1.24822 1.25921 1.26060 1.27497 1.28092 1.28661 1.33191 1.36205 1.38169 1.40543 1.44653 1.47266 1.48599 1.54618 1.62191 1.64738 1.70422 1.81226 1.82960 22.33966 22.48423 22.50428 22.55415 22.57282 22.58716 22.61646 22.62583 22.63037 22.63896 22.65760 22.68191 22.69952 22.70760 22.72225 22.74385 22.74785 22.76429 22.77456 22.81970 41.49188 41.56485 41.57597 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 -0.440790 -0.457598 -0.269218 0.436462 -0.129324 -0.094996 -0.161290 -0.264654 -0.533725 -0.592693 -0.156399 -0.483834 -0.509423 -0.864025 0.255416 -0.582798 0.302692 -0.374680 -0.570128 -0.418998 0.336336 -0.236800 -0.687443 0.207858 0.237256 0.201715 0.245590 0.193467 0.224861 0.248469 0.221180 0.213032 0.226097 0.192083 0.218212 0.214658 0.227147 0.249363 0.236614 0.222767 0.226366 0.345144 0.353936 0.219285 0.253155 0.242356 0.205154 0.204751 0.205094 0.230999 0.231304 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 -0.095646 -0.103662 -0.269218 0.436462 0.078534 0.142259 0.040425 -0.019064 -0.115397 -0.123044 0.056633 -0.065654 -0.076553 -0.150902 0.255416 -0.133665 0.302692 -0.155395 -0.316973 -0.176642 0.336336 0.173105 -0.020046 0.00000 1.85075970e-01 1.98782024e-01 -4.04825237e-01 3.12841762e+02 -5.95207345e+00 2.05368425e+02 5.06276348e+00 3.93726371e+00 1.51029591e+02 -14.3935 -4.9071 -0.0009 -0.0007 0.0003 6.1886 21.9901 46.2416 63.2736 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 21.8779 46.2336 63.2659 70.1851 81.6079 104.0848 110.0102 116.0588 144.5039 162.6712 191.1992 206.9473 213.8743 240.8573 246.7678 252.5571 269.8234 291.3360 296.2385 304.9341 330.6761 348.4090 368.8079 379.9454 396.2666 415.1059 441.6802 453.4554 475.3541 486.7132 512.1590 520.2857 560.3376 563.3306 564.3292 591.8323 617.6290 634.1689 674.6107 712.8575 724.4096 751.9877 774.8863 800.5167 809.9650 819.9001 831.4917 838.0423 848.7928 855.7334 891.2447 909.7953 925.7424 933.6924 941.7817 958.7585 979.5786 990.8189 1006.4915 1010.3639 1024.4092 1028.4534 1036.1052 1040.2387 1064.8438 1073.1432 1093.1888 1105.9006 1116.5628 1123.2331 1130.1784 1135.0433 1136.1475 1158.4638 1164.1307 1175.3378 1181.3711 1196.4208 1204.9759 1215.6615 1234.2073 1239.3499 1243.3175 1246.1640 1252.7397 1259.9544 1261.8722 1275.5403 1281.4089 1286.6245 1291.7964 1304.4165 1317.8281 1329.1097 1333.9582 1339.5468 1343.1741 1351.5790 1360.7191 1368.2816 1373.3854 1378.4556 1384.0732 1391.3346 1398.5806 1425.4909 1457.0936 1460.7560 1461.2294 1466.4405 1469.0432 1471.7086 1478.2460 1487.8163 1494.4625 1495.2905 1496.8636 1575.1302 1624.1951 2892.6440 2902.2916 2949.9975 2955.1709 2957.9067 2958.3991 2971.1639 2985.1091 2989.8382 2995.7340 2996.3788 3006.9613 3010.8671 3020.9160 3021.2480 3025.9768 3035.6463 3041.9566 3072.1781 3077.9166 3090.3350 3092.9101 3104.6868 3135.2163 3137.4966 3164.1132 3474.2779 3576.3488 4.2679 3.5053 4.0488 2.8920 4.2293 2.4659 1.5812 2.0677 4.4011 2.6057 4.4489 2.9659 2.2619 2.4100 1.6630 1.3796 1.8831 3.1336 3.3331 3.3577 4.1088 3.1870 2.5724 3.1784 3.6956 3.2216 2.9735 3.0226 2.8949 3.5912 3.4047 3.6653 2.7599 2.7404 2.1481 1.5863 4.1276 3.0823 2.6446 3.5121 4.6310 3.7706 2.3981 2.1287 1.8871 1.9272 1.2429 2.2236 1.9578 2.5444 1.5818 2.0163 1.8613 1.4103 2.7191 2.1156 2.1794 2.1573 2.1930 2.3039 2.0456 2.7134 2.3354 2.5516 2.8522 2.9075 1.7918 2.3264 2.1842 1.8231 2.1557 1.4364 1.4342 1.8968 1.3782 1.6375 1.6394 1.4613 1.6167 1.6430 1.3983 1.4317 1.8977 1.7861 1.8214 1.1452 1.4747 1.3848 1.4249 1.4220 1.4548 1.4302 1.3783 1.5438 1.4578 1.3631 1.5231 1.5557 1.6800 1.3545 1.3462 2.1667 1.4792 1.2056 1.3021 3.8337 1.1327 1.0796 1.0403 1.0891 1.0881 1.0898 1.0871 1.3437 1.0586 1.0585 1.6906 7.1079 6.7987 1.0805 1.0794 1.0553 1.0636 1.0680 1.0736 1.0686 1.0586 1.0393 1.0362 1.0851 1.1073 1.0628 1.0931 1.0877 1.0957 1.1010 1.1022 1.1020 1.0993 1.0975 1.0988 1.1013 1.0900 1.0878 1.0946 1.0640 1.0666 0.0012 0.0044 0.0095 0.0084 0.0166 0.0157 0.0113 0.0164 0.0541 0.0406 0.0958 0.0748 0.0610 0.0824 0.0597 0.0518 0.0808 0.1567 0.1723 0.1839 0.2647 0.2279 0.2061 0.2703 0.3419 0.3271 0.3418 0.3662 0.3854 0.5012 0.5262 0.5846 0.5105 0.5124 0.4031 0.3274 0.9277 0.7304 0.7091 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