Gaussian 09 GINC-KIMIK2025 CBGUSER 000200685 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.1968999999998 0 1 AuxInfo=1/0/N:13,23,21,22,19,20,8,9,10,11,16,17,18,6,7,12,14,15,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,17.3,22.1/rA:48OO1OONCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s1s10s11;s5;s1s2;s14;s3s15;s4s15;s15;s18;s18;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s16;s17;s17;s19;s20;s3;s4;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5404.inp" -scrdir="/scratch/" chk=000200685.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 000200685 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 12 14 14 16 44 17 45 6 7 13 8 10 24 9 11 25 9 26 27 28 29 12 30 31 12 32 33 34 35 36 37 15 16 17 18 38 39 40 41 19 20 21 42 22 43 23 46 23 47 48 1.4862 1.3674 1.2103 1.4241 0.9942 1.4222 0.9959 1.5081 1.5072 1.4882 1.5581 1.5442 1.1092 1.558 1.5466 1.1093 1.5431 1.1005 1.1008 1.101 1.0999 1.5324 1.1058 1.1108 1.5331 1.112 1.1031 1.1107 1.1024 1.1022 1.0996 1.5329 1.5529 1.5629 1.5223 1.1075 1.1075 1.1072 1.1083 1.3994 1.4079 1.3997 1.0955 1.3942 1.0946 1.3961 1.0892 1.4001 1.0889 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 16 17 6 6 7 5 5 5 8 8 10 5 5 5 9 9 11 6 6 6 9 9 26 7 7 7 8 8 28 6 6 6 12 12 30 7 7 7 12 12 32 1 1 1 10 10 11 5 5 5 35 35 36 1 1 2 14 14 14 16 16 17 3 3 3 15 15 38 4 4 4 15 15 40 15 15 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 44 45 7 13 13 8 10 24 10 24 24 9 11 25 11 25 25 9 26 27 26 27 27 8 28 29 28 29 29 12 30 31 30 31 31 12 32 33 32 33 33 10 11 34 11 34 34 35 36 37 36 37 37 2 15 15 16 17 18 17 18 18 15 38 39 38 39 39 15 40 41 40 41 41 19 20 20 21 42 42 22 43 43 23 46 46 23 47 47 22 48 48 118.4345 110.2515 111.4894 101.4799 113.2615 113.2236 105.8191 105.4448 111.6998 111.2722 112.0996 110.2387 105.8849 105.4636 111.7286 111.3204 112.1065 110.0815 104.7285 111.8069 110.7839 112.015 111.3652 106.2529 104.706 110.7215 111.9723 111.3121 111.9788 106.2606 110.8487 110.8919 109.0709 110.3664 109.3378 106.1988 110.6422 108.7507 110.6881 109.2875 110.8113 106.5454 107.3053 102.5674 107.0218 114.5022 111.9939 112.5789 108.7007 108.7824 115.2101 106.9933 108.4043 108.4498 122.0248 111.2276 126.744 111.5068 108.4713 106.5725 106.3685 114.0604 109.7704 113.2314 108.7608 103.1791 110.2105 110.9412 110.3032 113.6386 108.9283 102.302 110.2174 111.984 109.4577 122.3533 118.5166 119.13 120.1877 120.6186 119.1831 120.5475 119.7464 119.6953 120.4245 119.5105 120.0645 120.0287 119.9347 120.0361 119.665 120.2653 120.0685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 44 44 44 45 45 45 7 7 7 13 13 13 6 6 6 13 13 13 6 6 6 7 7 7 5 5 5 10 10 10 24 24 24 5 5 5 8 8 8 24 24 24 5 5 5 11 11 11 25 25 25 5 5 5 9 9 9 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 1 2 2 2 14 14 14 17 17 17 18 18 18 14 14 14 16 16 16 18 18 18 14 14 16 16 17 17 15 15 20 20 15 15 19 19 18 18 42 42 18 18 43 43 19 19 46 46 20 20 47 47 1 1 1 1 1 3 3 3 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 12 14 14 16 16 16 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 11 34 2 15 15 38 39 15 40 41 8 10 24 8 10 24 9 11 25 9 11 25 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 12 30 31 12 30 31 12 30 31 8 28 29 8 28 29 8 28 29 12 32 33 12 32 33 12 32 33 7 28 29 7 28 29 7 28 29 1 11 34 1 11 34 1 11 34 1 10 34 1 10 34 1 10 34 16 17 18 16 17 18 3 38 39 3 38 39 3 38 39 4 40 41 4 40 41 4 40 41 19 20 19 20 19 20 21 42 21 42 22 43 22 43 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48 -82.4118 156.6234 37.9608 -1.1777 179.477 -64.0993 58.7785 175.9019 -44.5489 78.7426 -165.4585 40.133 -77.868 162.3822 -81.5536 160.4454 40.6956 -40.1012 77.9942 -162.4185 81.6118 -160.2929 -40.7055 -64.511 179.3199 57.3434 -179.3574 64.4735 -57.503 -24.9906 -146.5 95.1869 89.0471 -32.4622 -150.7753 -146.9838 91.5069 -26.8063 59.5348 -177.5103 -60.9012 -54.7365 68.2184 -175.1725 -179.7544 -56.7996 59.8096 24.8812 -95.1872 146.4242 -89.2384 150.6932 32.3045 146.9571 26.8887 -91.5 -59.6825 60.3594 177.0811 54.6996 174.7415 -68.5367 179.646 -60.312 56.4097 0.0793 119.7526 -121.4594 121.4517 -118.875 -0.087 -119.71 -0.0367 118.7513 -154.9801 -41.8722 87.857 81.7617 -165.1305 -35.4013 -34.7028 78.4051 -151.8657 157.7548 41.872 -87.5672 38.0349 -77.8479 152.7129 -79.0801 165.0371 35.5978 -6.2597 -123.0665 118.8026 174.433 57.6262 -60.5047 62.2162 -59.8557 177.6792 -179.7064 58.2218 -64.2434 -58.5599 179.3683 56.9032 -24.3001 -146.884 91.0097 -144.364 93.0521 -29.0541 91.7798 -30.8042 -152.9104 -113.2234 66.6383 10.265 -169.8733 129.5036 -50.6348 -178.7344 2.456 1.4048 -177.4048 178.8072 -2.3923 -1.3266 177.4739 -0.498 179.7517 178.3287 -1.4217 0.3313 -179.9352 -178.4698 1.2637 -0.511 179.8808 179.238 -0.3703 0.592 -179.799 -179.1413 0.4677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15343 LenP2D= 48030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.25D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00303 0.00348 0.00481 0.00499 0.00530 0.00672 0.00864 0.00974 0.01165 0.01495 0.01599 0.01781 0.02051 0.02078 0.02103 0.02112 0.02119 0.02124 0.02131 0.02140 0.02236 0.02451 0.02550 0.02933 0.03568 0.04109 0.04167 0.04395 0.04512 0.04718 0.04862 0.04943 0.05069 0.05205 0.05287 0.05321 0.05433 0.05437 0.05724 0.05725 0.05805 0.06113 0.06284 0.06649 0.06716 0.06870 0.06874 0.07126 0.07440 0.07747 0.07750 0.08034 0.08254 0.08543 0.08705 0.09367 0.09829 0.11390 0.11761 0.12106 0.14169 0.14311 0.15251 0.15352 0.15456 0.15782 0.15970 0.16000 0.16000 0.16002 0.16012 0.16035 0.16107 0.16275 0.16875 0.17430 0.17895 0.18631 0.21887 0.22037 0.22395 0.23003 0.23662 0.24831 0.25062 0.25154 0.25837 0.26300 0.26532 0.26973 0.27173 0.27901 0.28076 0.28545 0.29425 0.30104 0.31538 0.32387 0.32528 0.32537 0.32667 0.32683 0.32813 0.32879 0.32898 0.32913 0.33117 0.33198 0.33346 0.33422 0.33440 0.33483 0.33571 0.33601 0.33633 0.33703 0.33734 0.33952 0.34467 0.34896 0.34926 0.34996 0.35203 0.38181 0.39715 0.41031 0.41957 0.42744 0.44042 0.45489 0.45881 0.46285 0.46531 0.48283 0.48775 0.50496 0.91384 RFO step: Lambda=-5.11499382D-08. 1 2 3 0.00133961 0.00000139 0.00000000 0.00000083 0.00000007 0.00000007 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 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 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-0.00003 0.00010 0.00010 0.00014 0.00010 0.00010 0.00014 0.00010 0.00009 0.00013 -0.00006 -0.00004 -0.00005 -0.00002 0.00000 -0.00001 0.00002 0.00004 0.00003 0.00006 0.00000 0.00011 0.00009 0.00003 0.00014 -0.00001 -0.00007 0.00004 -0.00011 -0.00003 -0.00015 -0.00013 -0.00005 -0.00017 -0.00011 -0.00004 -0.00015 0.00043 0.00074 0.00053 0.00053 0.00084 0.00062 -0.00205 -0.00202 -0.00221 -0.00224 -0.00221 -0.00241 -0.00206 -0.00203 -0.00222 -0.00046 -0.00048 -0.00044 -0.00069 -0.00071 -0.00067 -0.00063 -0.00066 -0.00062 0.00254 0.00176 0.00292 0.00214 0.00268 0.00190 -0.00057 -0.00068 0.00021 0.00010 0.00052 0.00029 -0.00023 -0.00047 -0.00006 -0.00002 0.00004 0.00008 0.00011 0.00008 0.00034 0.00031 -0.00007 -0.00003 -0.00011 -0.00007 0.00004 0.00001 0.00007 0.00003 2.85581 2.63030 2.37837 2.75759 1.88002 2.76117 1.87762 2.83322 2.83284 2.80078 2.97591 2.93254 2.08522 2.97637 2.93260 2.08509 2.96185 2.08716 2.08644 2.08639 2.08779 2.91434 2.08788 2.08816 2.90489 2.08745 2.08893 2.08825 2.08692 2.08694 2.10988 2.91214 2.95771 2.96812 2.91970 2.09452 2.08727 2.09142 2.08394 2.67889 2.68662 2.67153 2.06514 2.66639 2.07431 2.67009 2.07100 2.67201 2.07091 2.07072 2.05741 1.87819 1.86457 1.76881 1.98845 1.98875 1.83479 1.87273 1.92170 1.95544 1.96539 1.91026 1.83441 1.87331 1.92132 1.95782 1.96453 1.90901 1.81215 1.95119 1.92833 1.96512 1.93769 1.87051 1.81158 1.92861 1.95254 1.93881 1.96366 1.86987 1.91324 1.93364 1.88743 1.92000 1.90988 1.89918 1.91338 1.88778 1.93639 1.91323 1.92171 1.89082 1.91843 1.86027 1.84978 1.96933 1.91944 1.94184 1.90277 1.90298 2.00530 1.88018 1.88408 1.88477 2.13803 1.95565 2.18950 1.91845 1.87744 1.90406 1.87636 1.99233 1.89156 2.01937 1.94447 1.83897 1.88666 1.88862 1.88016 1.97300 1.93848 1.84612 1.90973 1.89487 1.89902 2.13593 2.07462 2.07156 2.10013 2.09318 2.08913 2.11017 2.09185 2.08113 2.10524 2.08479 2.09311 2.09530 2.09122 2.09665 2.08389 2.09979 2.09949 -1.47944 2.66417 0.59402 0.01756 -3.12360 -0.79614 1.36786 -2.88124 -1.27057 0.88385 2.94144 0.76647 -1.31790 2.88766 -1.37707 2.82174 0.74412 -0.76785 1.31937 -2.88758 1.37549 -2.82048 -0.74424 -1.11314 3.12171 1.00376 -3.13127 1.10358 -1.01437 -0.46830 -2.59127 1.61037 1.56004 -0.56293 -2.64447 -2.56073 1.59949 -0.48206 1.07540 -3.08559 -1.00566 -0.92987 1.19234 -3.01093 -3.12282 -1.00062 1.07930 0.47191 -1.60789 2.59349 -1.55808 2.64531 0.56350 2.56316 0.48336 -1.59845 -1.07854 1.00685 3.07841 0.92787 3.01327 -1.19836 3.12050 -1.07729 0.99426 -0.00209 2.07071 -2.11623 2.11155 -2.09883 -0.00258 -2.07434 -0.00154 2.09470 -2.88379 -0.81005 1.36926 1.26902 -2.94043 -0.76111 -0.81659 1.25714 -2.84673 2.91802 0.81076 -1.35630 0.84831 -1.25895 2.85718 -1.23016 2.94577 0.77871 -0.91666 -2.95464 1.28023 2.22537 0.18740 -1.86092 1.17774 -1.01609 -3.04773 -3.06680 1.02256 -1.00908 -0.96804 3.12131 1.08968 0.97245 -1.19776 3.01512 -1.09286 3.02012 0.94981 3.02889 0.85868 -1.21163 -2.28179 0.91024 -0.12821 3.06382 1.96203 -1.12913 -3.07925 0.10396 0.01200 -3.08798 3.08791 -0.06247 -0.00513 3.12768 -0.00787 -3.13914 3.09220 -0.03907 -0.00600 3.13980 -3.13886 0.00694 -0.00337 -3.13863 3.12786 -0.00741 0.01023 -3.13769 -3.13558 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.008367 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.700561e-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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 12 14 14 16 44 17 45 6 7 13 8 10 24 9 11 25 9 26 27 28 29 12 30 31 12 32 33 34 35 36 37 15 16 17 18 38 39 40 41 19 20 21 42 22 43 23 46 23 47 48 1.5112 1.3919 1.2586 1.4593 0.9949 1.4613 0.9936 1.4993 1.4991 1.4821 1.5748 1.5518 1.1034 1.575 1.5519 1.1034 1.5673 1.1045 1.1041 1.1041 1.1048 1.5422 1.1049 1.105 1.5372 1.1046 1.1054 1.1051 1.1044 1.1044 1.1165 1.541 1.5651 1.5705 1.5451 1.1084 1.1045 1.1067 1.1028 1.4176 1.4217 1.4137 1.0928 1.411 1.0977 1.413 1.0959 1.414 1.0959 1.0958 -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 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 12 16 17 6 6 7 5 5 5 8 8 10 5 5 5 9 9 11 6 6 6 9 9 26 7 7 7 8 8 28 6 6 6 12 12 30 7 7 7 12 12 32 1 1 1 10 10 11 5 5 5 35 35 36 1 1 2 14 14 14 16 16 17 3 3 3 15 15 38 4 4 4 15 15 40 15 15 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 44 45 7 13 13 8 10 24 10 24 24 9 11 25 11 25 25 9 26 27 26 27 27 8 28 29 28 29 29 12 30 31 30 31 31 12 32 33 32 33 33 10 11 34 11 34 34 35 36 37 36 37 37 2 15 15 16 17 18 17 18 18 15 38 39 38 39 39 15 40 41 40 41 41 19 20 20 21 42 42 22 43 43 23 46 46 23 47 47 22 48 48 117.8867 107.611 106.8296 101.3435 113.9282 113.9431 105.1253 107.2993 110.1032 112.0377 112.6102 109.452 105.1037 107.3322 110.0837 112.1757 112.5598 109.3778 103.8292 111.7922 110.4872 112.5936 111.0254 107.1682 103.7973 110.4982 111.8708 111.0879 112.5127 107.1331 109.624 110.7904 108.1455 110.0057 109.4241 108.8133 109.629 108.1607 110.9458 109.6204 110.108 108.3354 109.9219 106.5885 105.9858 112.8305 109.9742 111.2568 109.0195 109.0322 114.8963 107.7257 107.9502 107.9898 122.5031 112.046 125.4509 109.8935 107.5798 109.1078 107.5291 114.1547 108.3569 115.6917 111.413 105.3721 108.1041 108.2199 107.7087 113.0532 111.0608 105.7687 109.4197 108.5706 108.8063 122.3784 118.8654 118.6928 120.3278 119.9369 119.6924 120.9045 119.8491 119.2446 120.6205 119.4526 119.9243 120.0502 119.8218 120.1275 119.3994 120.3077 120.2919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 14 12 12 44 44 44 45 45 45 7 7 7 13 13 13 6 6 6 13 13 13 6 6 6 7 7 7 5 5 5 10 10 10 24 24 24 5 5 5 8 8 8 24 24 24 5 5 5 11 11 11 25 25 25 5 5 5 9 9 9 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 1 2 2 2 14 14 14 17 17 17 18 18 18 14 14 14 16 16 16 18 18 18 14 14 16 16 17 17 15 15 20 20 15 15 19 19 18 18 42 42 18 18 43 43 19 19 46 46 20 20 47 1 1 1 1 1 3 3 3 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 12 12 12 14 14 16 16 16 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 11 34 2 15 15 38 39 15 40 41 8 10 24 8 10 24 9 11 25 9 11 25 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 12 30 31 12 30 31 12 30 31 8 28 29 8 28 29 8 28 29 12 32 33 12 32 33 12 32 33 7 28 29 7 28 29 7 28 29 1 11 34 1 11 34 1 11 34 1 10 34 1 10 34 1 10 34 16 17 18 16 17 18 3 38 39 3 38 39 3 38 39 4 40 41 4 40 41 4 40 41 19 20 19 20 19 20 21 42 21 42 22 43 22 43 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 -84.7422 152.67 34.0596 1.0119 -178.9689 -45.6689 78.3223 -165.1476 -72.8101 50.6314 168.5161 43.9168 -75.5079 165.4522 -78.8929 161.6824 42.6425 -43.9927 75.5964 -165.4445 78.8067 -161.6042 -42.645 -63.7828 178.8576 57.5069 -179.4077 63.2326 -58.118 -26.8351 -148.4718 92.2701 89.379 -32.2578 -151.5158 -146.7199 91.6433 -27.6147 61.6144 -176.7926 -57.6209 -53.2775 68.3155 -172.5127 -178.9276 -57.3346 61.8372 27.0362 -92.1298 148.5978 -89.2736 151.5604 32.288 146.8559 27.6899 -91.5825 -61.8016 57.6827 176.3719 53.1573 172.6416 -68.6692 178.786 -61.7297 56.9595 -0.1162 118.6452 -121.248 120.9843 -120.2543 -0.1475 -118.8522 -0.0908 120.016 -165.2323 -46.4124 78.4464 72.7045 -168.4755 -43.6168 -46.7869 72.0331 -163.1082 167.1967 46.455 -77.7019 48.6123 -72.1294 163.7137 -70.4763 168.782 44.6251 -52.5456 -169.3308 73.3215 127.4743 10.6891 -106.6586 67.5967 -58.1021 -174.4952 -175.5864 58.7148 -57.6783 -55.3468 178.9544 62.5613 55.7436 -68.5988 172.7789 -62.5766 173.081 54.4586 173.5786 49.2362 -69.3862 -130.8822 52.0519 -7.5128 175.4214 112.2626 -64.8033 -176.395 5.9955 0.6757 -176.9338 176.8946 -3.5953 -0.2806 179.2294 -0.4476 -179.8585 177.1677 -2.2432 -0.3499 179.8923 -179.8629 0.3794 -0.1889 -179.8285 179.2192 -0.4203 0.5837 -179.7767 -179.6592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.243578 3.402918 2.183167 3.935288 3.486437 2.644392 5.391245 6.720188 6.711563 7.565201 7.679423 8.513929 8.074609 9.590923 9.198656 9.909977 0.000000 4.610869 6.196516 6.431067 8.615987 2.144924 3.302307 1.103381 3.402816 2.243133 3.933662 2.182192 3.481272 2.644139 5.847493 6.996043 7.224105 8.330519 7.124369 7.581505 7.264384 8.141655 7.841312 8.270571 4.177150 0.000000 4.284662 4.070283 6.874430 6.594064 3.364909 2.234099 3.254128 1.104484 2.237510 2.686204 3.663072 2.941717 4.183763 4.640538 6.180153 6.823225 6.834857 6.878458 7.984235 6.775340 8.865778 7.791442 8.788296 2.820062 4.246736 0.000000 5.525526 5.737056 7.917220 8.147819 2.969359 2.217214 3.224029 1.104103 2.217478 3.496190 4.276811 4.053111 3.122313 6.146279 7.658193 8.091935 8.438235 8.346989 9.324323 8.332294 10.188063 9.284204 10.177974 2.435280 3.974424 1.777315 0.000000 5.503715 6.238278 7.909929 8.934942 2.967930 3.223313 2.217565 2.218248 1.104071 4.275732 3.498219 4.052262 3.119443 6.379924 7.798786 8.339339 8.838691 8.066438 8.859998 7.902381 9.450678 8.554157 9.316358 3.973162 2.435089 2.977628 2.360682 0.000000 4.258379 4.766034 6.869096 7.566872 3.366039 3.255846 2.235580 2.236757 1.104821 3.664535 2.691126 2.942831 4.183348 4.954394 6.359542 7.124173 7.335873 6.529077 7.426124 6.227409 7.989005 6.884711 7.750926 4.248013 2.820437 2.414662 2.975122 1.777157 0.000000 2.854669 2.862254 4.852526 4.643328 3.432198 2.201367 3.854566 2.917022 3.909468 1.104863 3.507307 2.182910 4.646950 3.109443 4.456448 4.685380 5.111999 5.573606 6.595682 5.968008 7.762026 7.233614 8.049670 2.516387 4.935931 2.627484 3.718220 4.901756 4.165508 0.000000 2.637370 3.875022 3.954861 5.327729 2.650631 2.167312 3.352967 3.529464 4.109503 1.105006 2.909161 2.175545 3.922824 3.497945 4.552033 4.300367 5.589770 5.551605 6.238177 6.239008 7.411122 7.408126 7.939144 2.505379 4.250258 3.757957 4.336924 5.047264 4.578898 1.796996 0.000000 2.580898 4.710118 3.936447 6.667674 2.651788 3.355778 2.167273 4.110552 3.531130 2.911704 1.104637 2.173385 3.923228 3.965499 4.827359 4.831747 6.285034 5.028428 5.365153 5.526553 6.128857 6.265744 6.549204 4.253247 2.503592 4.577879 5.049039 4.337721 3.762049 3.929725 2.826079 0.000000 2.772434 4.377976 4.824305 6.791834 3.433914 3.859700 2.203789 3.915662 2.925232 3.510116 1.105414 2.180213 4.648207 3.872816 4.877128 5.415898 6.224312 4.751348 5.288515 4.773888 5.801167 5.331719 5.828639 4.940739 2.515543 4.170916 4.908208 3.725980 2.639715 4.322831 3.928126 1.791764 0.000000 2.103455 2.421949 4.858143 5.150075 3.550159 2.926606 2.933144 2.783816 2.790526 2.182654 2.194515 1.105059 4.904195 2.561288 4.044269 4.838028 4.969373 4.524030 5.585429 4.477760 6.436410 5.500135 6.408596 3.888544 3.897464 2.430339 3.867311 3.874741 2.443325 2.423780 3.076878 3.087211 2.447244 0.000000 6.086206 7.318574 7.488998 9.198663 2.117334 2.776171 3.439827 3.658611 4.020501 4.023651 4.555453 4.917417 1.104353 7.161121 8.367951 8.161961 9.473087 9.099748 9.663153 9.559763 10.600866 10.500842 10.999041 2.478299 3.683737 4.660147 3.545638 4.092469 5.099856 4.762032 3.967639 4.557439 5.510736 5.515435 0.000000 6.070579 7.619222 7.485605 9.733936 2.117503 3.439952 2.772050 4.017837 3.651115 4.556395 4.021329 4.915115 1.104362 7.312285 8.464786 8.349111 9.743705 8.905525 9.327341 9.277445 10.071369 10.018827 10.404659 3.685940 2.472264 5.096579 4.091280 3.534629 4.653204 5.510680 4.560006 3.967328 4.757866 5.515782 1.783776 0.000000 6.216306 7.257905 8.114281 9.549864 2.199206 2.822678 2.827245 2.863336 2.864689 4.297323 4.300984 4.818519 1.116499 7.253664 8.605534 8.712484 9.699835 9.160349 9.827774 9.357780 10.622045 10.182834 10.795259 2.947608 2.955193 3.955288 2.554332 2.555871 3.957001 5.017072 4.655241 4.658923 5.024536 5.118273 1.796153 1.796612 0.000000 3.149161 3.543955 2.130474 2.603143 6.438836 5.918972 6.622374 6.876852 7.299080 4.396600 5.393648 4.373750 7.807317 2.742343 2.180904 1.108382 2.718610 3.539536 4.050976 4.724513 5.464507 5.981536 6.295288 6.264095 7.424831 6.598423 7.824771 8.380503 7.265666 4.221882 3.945281 5.131723 5.852762 4.917902 7.869550 8.291846 8.543878 0.000000 3.918347 4.472860 2.050352 3.312752 7.618216 7.304313 7.561892 8.173587 8.332173 5.789666 6.144884 5.381127 9.022639 3.486507 2.179615 1.104533 2.710082 2.861943 2.857292 4.219414 4.195994 5.222163 5.217061 7.790812 8.221632 7.902145 9.194401 9.405789 8.155424 5.757641 5.364903 5.785436 6.345750 5.878494 9.198563 9.360025 9.790264 1.786975 0.000000 4.138730 2.782304 4.724344 2.126631 8.083249 7.331172 7.679222 7.523662 7.756797 5.909824 6.381028 5.225139 9.541709 2.812038 2.201653 3.495358 1.106741 2.668760 3.877895 2.693546 4.787788 3.898055 4.804213 7.946552 8.518170 6.817136 8.510981 8.820672 7.209576 5.471385 6.165127 6.663608 6.301720 4.975803 9.910525 10.110672 9.946584 3.761957 3.695620 0.000000 4.579497 3.887294 4.056524 2.056042 8.601117 7.966259 8.377560 8.474627 8.740521 6.435583 6.990111 5.919805 10.061937 3.463613 2.187659 2.689527 1.102781 2.822052 3.507070 3.550414 4.592180 4.631594 5.072495 8.485719 9.171521 7.905760 9.478578 9.835360 8.341417 6.074930 6.380694 6.995204 7.031801 5.985313 10.313804 10.562372 10.632084 2.977598 2.400963 1.796636 0.000000 4.046492 5.162099 2.387425 4.985313 7.724169 7.750458 7.303549 8.458372 8.187057 6.383099 5.771193 5.494570 9.119729 4.002862 2.815627 2.554366 3.858848 2.179456 1.092810 3.436509 2.173330 3.919181 3.440882 8.469705 7.721478 8.302095 9.544037 9.180192 7.874060 6.650998 6.065810 5.349753 5.628420 5.968957 9.516043 9.242883 9.873939 3.646537 2.278126 4.414816 3.650507 0.000000 3.598028 2.851976 4.933607 4.119329 7.318544 6.823728 6.517900 6.729383 6.523440 5.628712 5.213749 4.440889 8.749776 2.745669 2.744319 4.279084 3.005723 2.186217 3.440299 1.097685 3.911811 2.170049 3.436623 7.687135 7.193442 6.119351 7.765768 7.496676 5.766463 5.510265 6.086102 5.665374 4.775796 4.000784 9.355183 9.184545 9.054819 4.876968 4.719780 2.345214 3.699631 4.349353 0.000000 1.956316 3.888612 0.994869 4.566071 4.967537 4.993711 4.889985 5.971666 5.914959 3.678415 3.521244 3.158665 6.345560 2.696380 2.639498 1.999413 4.101525 3.180070 3.346905 4.317972 4.555800 5.308240 5.414523 5.621588 5.454980 6.003218 6.994061 6.920333 5.918443 4.139479 3.174196 2.973738 3.900020 4.003890 6.629525 6.572920 7.163339 2.500933 2.863695 4.826045 4.516195 2.963498 4.708728 0.000000 3.889254 2.176955 4.733662 0.993578 7.147253 6.120415 7.136572 6.483076 7.152581 4.721411 6.099421 4.652189 8.512773 2.636731 2.787234 3.484893 1.990793 4.100280 5.303296 4.468889 6.503789 5.846178 6.740625 6.470567 8.132140 5.752315 7.342818 8.226028 6.867975 3.976499 4.942820 6.393032 6.399508 4.506924 8.671271 9.248952 8.911318 3.048764 4.023354 2.309380 2.864584 5.503203 3.956374 4.700197 0.000000 5.791630 6.819389 4.732380 6.978658 9.250808 9.456557 8.502470 9.918069 9.317930 8.241986 6.998872 7.054371 10.590042 5.792885 4.767220 4.979925 5.619967 3.444349 2.173306 3.910075 1.095922 3.435416 2.177718 10.322424 8.700328 9.773147 11.014803 10.194564 8.818297 8.603811 8.082109 6.668510 6.486855 7.345720 11.164525 10.560008 11.259266 6.084705 4.666839 5.771941 5.355266 2.494184 5.007693 5.077742 7.433148 0.000000 5.471484 5.287559 6.398034 6.402586 8.885395 8.688626 7.805406 8.465878 7.865038 7.652825 6.516758 6.246222 10.241459 5.001573 4.729333 6.049620 5.088691 3.453542 3.923038 2.174800 3.436605 1.095875 2.180765 9.667745 8.199456 7.980515 9.489222 8.675922 6.970052 7.741142 8.078354 6.894902 5.729745 5.838587 10.998032 10.474839 10.515893 6.894163 6.241189 4.417773 5.410569 5.014936 2.492249 6.245426 6.383459 4.345060 0.000000 6.361154 6.882805 6.336213 7.553852 9.764368 9.865058 8.726875 9.929891 9.183596 8.776883 7.323904 7.369921 11.096041 6.183256 5.488117 6.326103 6.108511 3.945027 3.448414 3.441557 2.181715 2.182449 1.095783 10.846079 8.917908 9.648523 10.999588 9.975231 8.434426 9.061333 8.930088 7.347942 6.534034 7.303160 11.832072 11.123311 11.551302 7.373556 6.232557 5.792030 6.073019 4.344651 4.341718 6.404669 7.795879 2.512661 2.516733 0.000000 0.4401694 0.1420396 0.1297164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 15403 LenP2D= 48026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.65D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 272 272 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1054.71105758718 -1054.72890228206 -0.017844694886 -1055.01667091576 -0.287768633693 -1055.06559643870 -0.048925522949 -1055.14796890086 -0.082372462156 -1055.15162417228 -0.003655271421 -1055.15196744184 -0.000343269560 -1055.15209924371 -0.000131801873 -1055.15210719629 -0.000007952576 -1055.15265591935 -0.000548723062 -1055.15265684178 -0.000000922427 -1055.15265663294 0.000000208839 -1055.15265705207 -0.000000419130 -1055.15265708228 -0.000000030206 -1055.15265708505 -0.000000002776 -1055.15265708532 -0.000000000266 -1055.15265708539 -0.000000000073 -1055.15265708537 0.000000000027 -1055.15265709 18 1.050890079765e+03 -6.585454896054e+03 2.417811051238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15827953e+00 6.81253085e-01 3.42109386e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006074821 0.005816142 -0.011344858 0.004007811 -0.005154437 0.065177560 -0.009107242 0.028129870 -0.013168981 -0.003212602 -0.017452301 0.026387471 -0.011306228 0.001780636 0.003228949 0.003997981 -0.001765175 -0.005841550 0.004140145 -0.002388576 -0.005396853 -0.003547171 -0.004678931 0.008296858 -0.003542805 0.008571545 0.001048542 -0.002563703 -0.011951364 0.003604182 -0.006542454 0.005390468 -0.005967526 0.002749563 0.002597399 -0.003201631 0.006909302 -0.003798650 -0.007527463 0.004371038 0.003249006 -0.049369242 -0.001258506 -0.007075128 -0.009767235 0.001428485 -0.003239316 0.000604535 0.003242479 -0.007474608 -0.005796875 -0.003913344 -0.003960714 -0.000068521 -0.001084692 0.006664472 -0.014386895 -0.001816154 -0.004753061 0.004180642 0.003187941 0.005817569 -0.005121907 0.004841423 -0.001749837 0.009135016 0.007999219 0.005990132 0.004243833 0.001434220 0.003337967 -0.003568237 0.001056171 -0.004935697 0.000373125 0.002300612 -0.001387066 0.001494716 -0.002658452 -0.000238441 0.000358133 -0.002407349 0.000644285 -0.000049488 0.002763497 0.002258843 0.000164767 0.000406459 0.001968654 0.001184754 -0.002314432 0.004714993 0.000944480 -0.002761866 -0.001507356 0.004557727 0.001675112 0.002058212 0.002721358 -0.003082492 -0.001849608 -0.002168426 -0.000530158 -0.001473619 0.000623213 -0.000494873 0.001529248 -0.000887376 -0.005147117 0.003589964 0.007367185 0.003577390 -0.006342889 0.001359267 -0.000415243 -0.006126209 0.003976498 0.001423526 0.004467344 -0.006829656 0.002307760 0.005569860 -0.003870487 0.000049000 -0.001556434 0.002471987 0.003660270 0.002882750 0.001973465 0.003613604 -0.005510236 -0.000089904 -0.004899107 -0.006141760 -0.004400022 0.001609811 0.003389446 -0.002569308 0.002068006 -0.000926193 0.004097028 0.003859986 0.003018801 0.001817150 0.065177560 0.008933383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1055.18191657616 -1055.18192468497 -0.000008108802 -1055.18192466222 0.000000022744 -1055.18192472703 -0.000000064809 -1055.18192473695 -0.000000009917 -1055.18192474071 -0.000000003760 -1055.18192474083 -0.000000000123 -1055.18192474078 0.000000000047 -1055.18192474 8 1.049965505778e+03 -6.540235173991e+03 2.395640030600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 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 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 -18.824192 -18.779878 -18.753785 -18.744031 -13.992618 -10.045164 -9.970720 -9.948602 -9.943968 -9.942303 -9.935463 -9.935129 -9.924061 -9.916361 -9.909088 -9.908364 -9.908119 -9.906831 -9.903833 -9.903339 -9.902792 -9.902281 -9.901556 -1.024334 -0.948654 -0.923806 -0.915231 -0.861872 -0.785973 -0.749062 -0.732875 -0.698168 -0.694650 -0.676459 -0.664533 -0.632474 -0.608866 -0.598474 -0.592532 -0.562885 -0.547028 -0.535318 -0.524778 -0.513521 -0.489275 -0.477195 -0.462829 -0.458776 -0.445744 -0.429992 -0.428898 -0.419767 -0.412811 -0.407238 -0.405646 -0.398639 -0.391547 -0.384837 -0.379695 -0.374224 -0.372178 -0.362411 -0.361318 -0.359500 -0.355156 -0.350373 -0.345078 -0.337378 -0.325614 -0.319508 -0.308975 -0.308060 -0.302441 -0.300831 -0.298297 -0.285357 -0.281509 -0.279825 -0.266453 -0.263038 -0.247101 -0.233251 -0.226350 -0.214723 -0.203017 -0.173513 -0.068383 -0.042988 -0.036164 0.025755 0.055088 0.059563 0.072995 0.082464 0.087750 0.089917 0.093959 0.096597 0.098040 0.103361 0.110606 0.114020 0.123843 0.125457 0.126499 0.127508 0.133612 0.135764 0.142003 0.143866 0.146840 0.153537 0.154600 0.158805 0.164876 0.167012 0.171557 0.173627 0.180561 0.187362 0.193007 0.195782 0.199590 0.202692 0.205821 0.211107 0.217120 0.217705 0.226217 0.229993 0.236614 0.244360 0.258262 0.260097 0.268076 0.270146 0.274007 0.280052 0.282488 0.286073 0.292160 0.296431 0.301950 0.310788 0.319447 0.326405 0.330698 0.334470 0.338169 0.340388 0.341475 0.356761 0.363884 0.365256 0.371330 0.372799 0.382693 0.395474 0.399050 0.400357 0.402645 0.407058 0.414878 0.419674 0.421329 0.429742 0.433165 0.438335 0.440336 0.448647 0.455882 0.463994 0.466794 0.479651 0.486142 0.487408 0.501314 0.503586 0.518960 0.522780 0.529478 0.545274 0.556563 0.564995 0.589532 0.593974 0.614171 0.620835 0.630613 0.638045 0.643095 0.659966 0.684632 0.690843 0.705155 0.715392 0.721312 0.730777 0.768174 0.774927 0.826621 0.834960 0.843844 0.858368 0.868797 0.872948 0.886619 0.896929 0.910260 0.923306 0.925811 0.936897 0.937895 0.950268 0.962746 0.971813 0.980604 0.989839 1.010684 1.019255 1.025986 1.040673 1.041842 1.054843 1.061593 1.064702 1.082597 1.088766 1.095623 1.110602 1.119187 1.136368 1.141530 1.160425 1.177305 1.188591 1.194137 1.206163 1.218273 1.227704 1.235876 1.246474 1.266168 1.284210 1.311871 1.315126 1.362308 1.396140 1.449560 1.476466 1.515482 1.522813 1.548924 1.690775 1.700978 1.740487 1.836945 22.305575 22.442994 22.475740 22.534531 22.557791 22.568055 22.575661 22.578268 22.589323 22.595783 22.608230 22.659933 22.671876 22.676893 22.683534 22.689057 22.743084 22.779846 31.545996 41.505756 41.522574 41.528173 41.567926 29.115014 29.116623 29.118550 29.118315 22.048815 15.955887 15.959376 15.958784 15.958833 15.955514 15.958939 15.958805 15.955125 15.957388 15.955485 15.954293 15.956124 15.955640 15.955779 15.954264 15.955809 15.957943 15.957759 2.473457 2.752946 2.541755 2.564647 1.601650 1.508151 1.570149 1.568314 1.439291 1.502921 1.601651 1.656437 1.523262 1.636279 1.612264 1.422324 1.592148 1.461699 1.535682 1.355383 1.564818 1.296575 1.162184 1.413236 1.358420 1.574746 1.638191 1.381004 1.412505 1.379285 1.306949 1.203839 1.337315 1.407368 1.491042 1.336884 1.341146 1.285846 1.178040 1.329634 1.188132 1.401340 1.441399 1.418634 1.455070 1.080483 1.506486 1.484465 1.586745 1.477930 1.459104 1.433784 1.381631 1.329457 1.947556 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13239 0.85926 0.94349 0.92554 1.03202 1.19132 1.19483 0.24200 0.38431 0.42046 1.13251 0.85917 0.97042 0.86794 1.26551 1.07485 1.04285 0.41910 0.36270 0.26582 1.13232 0.85951 0.94306 0.90584 1.12835 1.14894 1.17006 0.32797 0.38321 0.44512 1.13235 0.85949 0.94527 0.90851 1.14016 1.08813 1.21178 0.35838 0.38063 0.41981 1.15951 0.83073 0.83850 0.77935 0.92980 0.88871 1.16453 0.07628 0.03834 0.35679 1.17442 0.81401 0.73087 0.59890 0.88790 0.84200 0.83959 0.10627 0.07689 0.08023 1.17442 0.81404 0.73160 0.58999 0.85200 0.88502 0.83289 0.04248 0.14572 0.07328 1.17432 0.81422 0.72328 0.63000 0.92543 0.85513 0.86952 0.25350 0.11666 0.12413 1.17432 0.81422 0.72358 0.62851 0.92330 0.85372 0.87244 0.24198 0.12416 0.12659 1.17428 0.81411 0.72529 0.64248 0.85444 0.88933 0.92848 0.05060 0.17660 0.20932 1.17427 0.81411 0.72504 0.64837 0.87356 0.86724 0.93224 0.08603 0.14178 0.22434 1.17449 0.81397 0.74661 0.56574 0.70367 0.91327 0.91075 -0.01681 0.03267 0.11852 1.17429 0.81429 0.73466 0.69199 0.79755 0.94423 0.93607 0.09964 0.23670 0.21547 1.17468 0.81374 0.80385 0.29176 0.85927 0.74119 0.81708 0.05398 0.12866 0.08399 1.17433 0.81367 0.71874 0.62324 0.83547 0.88262 0.87880 0.07322 0.00186 0.02218 1.17440 0.81413 0.73757 0.65072 0.91317 0.84314 0.82713 0.21128 0.12938 0.10714 1.17444 0.81411 0.74024 0.65461 0.87116 0.74053 0.96317 0.13461 0.06298 0.24999 1.17440 0.81389 0.75020 0.42699 0.80315 0.85006 0.92348 0.13070 -0.07379 -0.23174 1.17439 0.81399 0.75308 0.57761 0.80085 0.86050 0.95152 0.14533 0.08677 0.22601 1.17437 0.81402 0.75032 0.55591 0.81785 0.87718 0.92435 0.18886 0.15506 0.14675 1.17441 0.81410 0.75444 0.53527 0.80709 0.86957 0.92760 0.19077 0.13097 0.04062 1.17441 0.81412 0.75395 0.53246 0.80646 0.86428 0.93587 0.16270 0.07793 0.12495 1.17442 0.81416 0.75549 0.53772 0.81112 0.87856 0.91242 0.20927 0.17107 -0.02233 0.51935 0.24334 0.51963 0.24179 0.51425 0.26289 0.51638 0.24689 0.51624 0.24826 0.51462 0.26906 0.51275 0.25677 0.50899 0.26400 0.50953 0.26146 0.51305 0.26808 0.51578 0.23413 0.51296 0.25623 0.51295 0.25711 0.51226 0.29118 0.51227 0.25449 0.51564 0.27072 0.51537 0.25473 0.51536 0.25328 0.51297 0.19224 0.51600 0.23908 0.47386 0.16052 0.47844 0.15715 0.51593 0.25662 0.51625 0.25741 0.51588 0.25458 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 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.325605 -0.260864 -0.444386 -0.444510 -0.062538 -0.151082 -0.141441 -0.486198 -0.482825 -0.464927 -0.486977 0.037129 -0.644895 0.231789 -0.024126 -0.408071 -0.405841 0.432667 -0.390039 -0.404666 -0.244844 -0.247126 -0.241894 0.237309 0.238573 0.222854 0.236730 0.235505 0.216319 0.230484 0.227006 0.229008 0.218868 0.250089 0.230813 0.229936 0.196552 0.233242 0.213637 0.229904 0.231358 0.294797 0.244920 0.365624 0.364408 0.227455 0.226344 0.229534 0.00000 -1.21782648e+00 1.04418378e+00 1.11930305e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0954 2.6541 2.8450 4.9719 -119.7497 -142.1466 -144.2217 7.1998 -1.8080 0.8728 15.6230 -6.7739 -8.8490 7.1998 -1.8080 0.8728 -27.7006 82.6189 67.3343 -7.1527 44.5689 16.3536 28.9147 16.0435 14.4051 -1.7940 -8167.0349 -2236.1515 -1420.2810 151.5730 309.9346 245.6446 -112.8181 399.4574 -69.9063 -1668.3083 -1587.7668 -533.2856 -13.6341 139.8476 36.2951 0 -1055.1819247 8.132E-9 1.576E-5 11.6152832,-5.0362635,-6.5790197,5.3528719,-1.344169,0.6488697 C01 [X(C18H25N1O4)] -1.2178265 1.0441838 1.1193031 @ 0.000000066 0.000019413 -0.000039576 0.000011280 0.000028976 -0.000017246 -0.000026973 -0.000015077 0.000011013 0.000029985 0.000044198 -0.000013354 -0.000000064 -0.000005505 0.000013897 -0.000002947 0.000016909 -0.000012384 -0.000009974 -0.000010881 -0.000009209 0.000007124 -0.000005521 0.000003806 -0.000006858 0.000013291 0.000001995 0.000025190 0.000002674 0.000001481 0.000011181 -0.000003557 -0.000003465 -0.000033071 0.000012421 0.000017832 0.000010329 -0.000008764 -0.000009215 0.000013349 -0.000069783 0.000055800 -0.000013241 0.000044646 -0.000025192 0.000041577 -0.000050124 0.000010946 -0.000002585 -0.000050185 0.000020838 -0.000001054 -0.000031012 -0.000009654 0.000009351 0.000036063 0.000000862 -0.000000964 -0.000007583 0.000000985 -0.000006243 -0.000006480 0.000016710 0.000000382 0.000010309 -0.000007388 -0.000004620 0.000000536 -0.000006777 0.000001834 -0.000007824 0.000003070 -0.000002362 0.000000535 -0.000005433 0.000000399 0.000005093 -0.000000029 0.000000438 0.000007013 -0.000006385 -0.000001607 -0.000000070 -0.000003145 -0.000005836 -0.000002791 -0.000006369 -0.000003780 -0.000001277 0.000001626 -0.000003408 -0.000002998 -0.000002197 0.000001260 -0.000001646 -0.000001872 0.000002455 -0.000002020 -0.000004792 0.000000507 -0.000001260 0.000000400 -0.000000837 -0.000003565 -0.000001178 -0.000000697 -0.000004089 -0.000005368 -0.000000176 -0.000000691 -0.000005316 -0.000001450 0.000008190 0.000006228 0.000006156 0.000020990 0.000004237 -0.000007477 0.000007602 0.000004555 -0.000009549 0.000008702 0.000001277 -0.000000874 -0.000017243 0.000000487 -0.000000253 0.000003476 0.000007632 0.000004607 0.000002847 -0.000001677 -0.000023276 0.000016525 0.000021223 -0.000002217 -0.000002480 -0.000004419 -0.000003068 0.000001937 -0.000001448 -0.000002005 0.000000079 -0.000003808 294.1968999999998 AuxInfo=1/0/N:13,23,21,22,19,20,8,9,10,11,16,17,18,6,7,12,14,15,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,17.3,22.1/rA:48OO1OONCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s1s10s11;s5;s1s2;s14;s3s15;s4s15;s15;s18;s18;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s16;s17;s17;s19;s20;s3;s4;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000200685 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:13,23,21,22,19,20,8,9,10,11,16,17,18,6,7,12,14,15,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,17.3,22.1/rA:48OO1OONCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s1s10s11;s5;s1s2;s14;s3s15;s4s15;s15;s18;s18;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s16;s17;s17;s19;s20;s3;s4;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14999.inp" -scrdir="/scratch/" chk=000200685-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 000200685 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000418 0.000095 0.069412 0.024956 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.027977e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2039.4477162334 280 652 280 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:13,23,21,22,19,20,8,9,10,11,16,17,18,6,7,12,14,15,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,17.3,22.1/rA:48OO1OONCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s1s10s11;s5;s1s2;s14;s3s15;s4s15;s15;s18;s18;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s16;s17;s17;s19;s20;s3;s4;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324637 0.000000 2.760917 4.335166 0.000000 4.152463 2.848953 4.391838 0.000000 4.159189 5.534022 5.915208 7.669195 0.000000 3.849515 4.634451 5.895288 6.756151 1.499314 0.000000 3.816056 5.229128 5.883898 7.669123 1.499088 2.319347 0.000000 4.443937 4.761732 6.900842 7.251444 2.441312 1.574772 2.472777 0.000000 4.426261 5.163148 6.895879 7.842957 2.440997 2.473107 1.575037 1.567304 0.000000 2.500057 3.331933 4.524480 5.279224 2.457602 1.551817 2.890231 2.592665 3.278274 0.000000 2.443968 4.195326 4.508245 6.515141 2.457971 2.891885 1.551855 3.278786 2.595021 2.565387 0.000000 1.511153 2.788562 4.083154 5.157476 2.917277 2.528667 2.524678 2.963817 2.963332 1.542232 1.537209 0.000000 5.640619 6.941030 7.269923 9.062425 1.482121 2.499442 2.499463 3.108020 3.106851 3.795374 3.795533 4.376815 0.000000 1.391872 1.258575 3.128362 2.923177 5.301552 4.685434 4.979927 5.094520 5.281908 3.242290 3.697228 2.487660 6.772461 0.000000 2.433578 2.491717 2.561137 2.529677 6.546284 6.066474 6.237145 6.601742 6.710335 4.566947 4.815353 3.847874 8.022471 1.541037 0.000000 2.874126 3.593521 1.459252 3.003448 6.552936 6.204754 6.516438 7.073477 7.262177 4.688400 5.135270 4.304210 7.969647 2.542819 1.565148 0.000000 3.760685 2.795182 3.877136 1.461279 7.732080 7.021377 7.486868 7.442717 7.745235 5.517777 6.158413 4.991860 9.191826 2.510648 1.570530 2.529223 0.000000 3.052181 3.428035 3.101221 3.845873 7.134035 6.875617 6.535332 7.251793 7.038006 5.497917 5.018799 4.418593 8.603349 2.514151 1.545091 2.610773 2.526326 0.000000 3.895378 4.758940 3.025650 4.887996 7.744631 7.710447 7.149600 8.222596 7.874637 6.367712 5.597870 5.295162 9.171293 3.704631 2.596682 2.958693 3.583421 1.417598 0.000000 3.627705 3.496824 4.424889 4.421668 7.504328 7.188632 6.691382 7.256707 6.930023 5.943582 5.263488 4.692971 8.950346 2.987592 2.555262 3.922004 3.102114 1.421687 2.442541 0.000000 4.979723 5.817594 4.309530 6.120662 8.625499 8.709724 7.847836 9.086407 8.541212 7.469148 6.325447 6.242632 10.010614 4.858464 3.889064 4.371642 4.727704 2.456032 1.413718 2.814188 0.000000 4.771265 4.840806 5.383995 5.758619 8.405001 8.246832 7.427419 8.218320 7.674195 7.107469 6.026863 5.737354 9.802640 4.337055 3.864383 5.074522 4.379366 2.464276 2.827188 1.410986 2.440747 0.000000 5.355894 5.860551 5.343521 6.495807 8.936656 8.960092 7.983268 9.092827 8.457473 7.803920 6.527303 6.443604 10.312507 5.122599 4.392518 5.261240 5.059545 2.849247 2.455593 2.447099 1.412961 1.413964 0.000000 4.660600 5.275553 6.449729 7.107333 2.145421 1.103449 3.302474 2.243578 3.402918 2.183167 3.935288 3.486437 2.644392 5.391244 6.720188 6.711563 7.565200 7.679423 8.513929 8.074609 9.590924 9.198656 9.909977 0.000000 4.610869 6.196516 6.431067 8.615988 2.144925 3.302307 1.103382 3.402816 2.243134 3.933662 2.182193 3.481272 2.644139 5.847493 6.996044 7.224106 8.330519 7.124370 7.581505 7.264384 8.141655 7.841312 8.270572 4.177150 0.000000 4.284662 4.070283 6.874430 6.594064 3.364909 2.234100 3.254128 1.104485 2.237510 2.686204 3.663072 2.941717 4.183763 4.640537 6.180153 6.823225 6.834857 6.878459 7.984234 6.775340 8.865778 7.791441 8.788296 2.820062 4.246736 0.000000 5.525525 5.737056 7.917219 8.147819 2.969358 2.217214 3.224028 1.104103 2.217477 3.496189 4.276810 4.053110 3.122312 6.146278 7.658193 8.091935 8.438234 8.346989 9.324323 8.332293 10.188063 9.284203 10.177974 2.435279 3.974424 1.777315 0.000000 5.503715 6.238278 7.909930 8.934943 2.967930 3.223313 2.217566 2.218248 1.104071 4.275732 3.498219 4.052262 3.119443 6.379924 7.798786 8.339339 8.838691 8.066439 8.859998 7.902381 9.450678 8.554157 9.316358 3.973162 2.435089 2.977628 2.360682 0.000000 4.258378 4.766033 6.869096 7.566872 3.366038 3.255845 2.235581 2.236756 1.104820 3.664534 2.691126 2.942830 4.183348 4.954393 6.359541 7.124173 7.335873 6.529078 7.426124 6.227409 7.989005 6.884710 7.750926 4.248013 2.820437 2.414662 2.975121 1.777157 0.000000 2.854669 2.862254 4.852526 4.643328 3.432198 2.201367 3.854566 2.917022 3.909468 1.104864 3.507307 2.182910 4.646950 3.109443 4.456449 4.685380 5.111999 5.573607 6.595683 5.968009 7.762027 7.233613 8.049671 2.516386 4.935932 2.627484 3.718220 4.901756 4.165508 0.000000 2.637371 3.875022 3.954861 5.327730 2.650631 2.167312 3.352967 3.529464 4.109503 1.105007 2.909161 2.175545 3.922824 3.497945 4.552034 4.300368 5.589770 5.551606 6.238177 6.239009 7.411123 7.408126 7.939145 2.505379 4.250258 3.757957 4.336923 5.047265 4.578898 1.796996 0.000000 2.580898 4.710117 3.936448 6.667674 2.651788 3.355777 2.167272 4.110551 3.531130 2.911704 1.104636 2.173385 3.923227 3.965498 4.827359 4.831748 6.285034 5.028428 5.365153 5.526554 6.128857 6.265744 6.549205 4.253247 2.503591 4.577879 5.049038 4.337721 3.762049 3.929725 2.826080 0.000000 2.772434 4.377975 4.824306 6.791835 3.433914 3.859700 2.203789 3.915662 2.925232 3.510116 1.105414 2.180213 4.648206 3.872815 4.877128 5.415898 6.224312 4.751349 5.288516 4.773888 5.801167 5.331718 5.828639 4.940739 2.515543 4.170916 4.908208 3.725980 2.639715 4.322832 3.928126 1.791764 0.000000 2.103455 2.421949 4.858143 5.150075 3.550158 2.926606 2.933144 2.783816 2.790525 2.182653 2.194514 1.105059 4.904194 2.561288 4.044269 4.838029 4.969373 4.524030 5.585429 4.477761 6.436411 5.500135 6.408596 3.888543 3.897464 2.430339 3.867311 3.874740 2.443324 2.423781 3.076879 3.087210 2.447244 0.000000 6.086206 7.318574 7.488998 9.198664 2.117334 2.776171 3.439827 3.658611 4.020502 4.023652 4.555453 4.917417 1.104353 7.161121 8.367951 8.161961 9.473087 9.099748 9.663153 9.559764 10.600866 10.500842 10.999041 2.478300 3.683737 4.660148 3.545638 4.092469 5.099856 4.762032 3.967639 4.557438 5.510736 5.515435 0.000000 6.070579 7.619222 7.485605 9.733936 2.117503 3.439952 2.772050 4.017838 3.651116 4.556395 4.021330 4.915115 1.104363 7.312284 8.464786 8.349111 9.743704 8.905525 9.327340 9.277445 10.071369 10.018826 10.404659 3.685940 2.472263 5.096579 4.091280 3.534629 4.653204 5.510680 4.560005 3.967327 4.757866 5.515781 1.783776 0.000000 6.216305 7.257905 8.114281 9.549865 2.199206 2.822678 2.827244 2.863336 2.864690 4.297323 4.300984 4.818519 1.116498 7.253663 8.605534 8.712484 9.699835 9.160350 9.827774 9.357780 10.622045 10.182834 10.795260 2.947608 2.955193 3.955289 2.554332 2.555872 3.957001 5.017072 4.655240 4.658922 5.024536 5.118272 1.796153 1.796612 0.000000 3.149162 3.543955 2.130474 2.603144 6.438835 5.918972 6.622374 6.876852 7.299080 4.396600 5.393648 4.373750 7.807317 2.742343 2.180905 1.108382 2.718609 3.539537 4.050976 4.724513 5.464508 5.981535 6.295288 6.264095 7.424832 6.598423 7.824771 8.380504 7.265666 4.221882 3.945282 5.131724 5.852762 4.917902 7.869551 8.291845 8.543879 0.000000 3.918348 4.472859 2.050351 3.312752 7.618216 7.304313 7.561892 8.173586 8.332173 5.789666 6.144884 5.381127 9.022639 3.486508 2.179615 1.104533 2.710082 2.861943 2.857292 4.219414 4.195994 5.222162 5.217062 7.790812 8.221632 7.902145 9.194400 9.405789 8.155424 5.757641 5.364904 5.785437 6.345751 5.878494 9.198563 9.360024 9.790264 1.786975 0.000000 4.138731 2.782305 4.724344 2.126631 8.083249 7.331173 7.679222 7.523662 7.756797 5.909824 6.381029 5.225140 9.541709 2.812039 2.201653 3.495359 1.106742 2.668760 3.877896 2.693547 4.787789 3.898054 4.804214 7.946552 8.518171 6.817136 8.510982 8.820673 7.209576 5.471385 6.165128 6.663609 6.301720 4.975804 9.910526 10.110672 9.946585 3.761958 3.695621 0.000000 4.579498 3.887294 4.056525 2.056042 8.601118 7.966260 8.377561 8.474627 8.740521 6.435584 6.990112 5.919806 10.061937 3.463614 2.187659 2.689528 1.102781 2.822052 3.507071 3.550415 4.592181 4.631594 5.072496 8.485719 9.171522 7.905760 9.478578 9.835360 8.341418 6.074930 6.380695 6.995205 7.031802 5.985314 10.313805 10.562372 10.632085 2.977599 2.400964 1.796636 0.000000 4.046493 5.162098 2.387425 4.985313 7.724169 7.750458 7.303549 8.458372 8.187057 6.383099 5.771193 5.494570 9.119729 4.002862 2.815627 2.554365 3.858848 2.179455 1.092809 3.436510 2.173331 3.919180 3.440883 8.469705 7.721478 8.302094 9.544036 9.180192 7.874060 6.650998 6.065811 5.349754 5.628420 5.968957 9.516042 9.242882 9.873939 3.646537 2.278126 4.414816 3.650507 0.000000 3.598028 2.851976 4.933607 4.119328 7.318543 6.823728 6.517900 6.729382 6.523440 5.628711 5.213748 4.440889 8.749775 2.745669 2.744318 4.279084 3.005723 2.186217 3.440299 1.097685 3.911811 2.170049 3.436624 7.687134 7.193442 6.119350 7.765767 7.496676 5.766462 5.510265 6.086102 5.665374 4.775796 4.000784 9.355183 9.184545 9.054819 4.876968 4.719780 2.345214 3.699631 4.349353 0.000000 1.956316 3.888612 0.994870 4.566071 4.967537 4.993710 4.889985 5.971666 5.914959 3.678415 3.521244 3.158666 6.345560 2.696380 2.639499 1.999413 4.101524 3.180071 3.346905 4.317973 4.555801 5.308240 5.414524 5.621588 5.454980 6.003218 6.994060 6.920333 5.918443 4.139479 3.174196 2.973739 3.900020 4.003890 6.629525 6.572920 7.163339 2.500933 2.863695 4.826046 4.516196 2.963498 4.708728 0.000000 3.889254 2.176956 4.733662 0.993578 7.147252 6.120415 7.136572 6.483075 7.152580 4.721411 6.099420 4.652189 8.512773 2.636731 2.787234 3.484894 1.990793 4.100281 5.303296 4.468890 6.503790 5.846178 6.740626 6.470566 8.132140 5.752315 7.342817 8.226028 6.867974 3.976499 4.942820 6.393032 6.399508 4.506924 8.671271 9.248952 8.911318 3.048764 4.023354 2.309381 2.864584 5.503202 3.956374 4.700197 0.000000 5.791630 6.819389 4.732380 6.978659 9.250808 9.456557 8.502471 9.918068 9.317930 8.241986 6.998872 7.054372 10.590042 5.792885 4.767220 4.979924 5.619967 3.444349 2.173306 3.910076 1.095922 3.435416 2.177718 10.322424 8.700329 9.773147 11.014803 10.194564 8.818298 8.603811 8.082110 6.668511 6.486856 7.345721 11.164526 10.560008 11.259267 6.084705 4.666839 5.771941 5.355267 2.494184 5.007694 5.077743 7.433149 0.000000 5.471484 5.287559 6.398035 6.402585 8.885395 8.688625 7.805406 8.465877 7.865037 7.652824 6.516757 6.246222 10.241459 5.001573 4.729332 6.049620 5.088691 3.453542 3.923038 2.174799 3.436605 1.095876 2.180765 9.667744 8.199457 7.980514 9.489221 8.675922 6.970052 7.741142 8.078354 6.894903 5.729745 5.838587 10.998032 10.474838 10.515893 6.894163 6.241189 4.417772 5.410569 5.014937 2.492250 6.245426 6.383459 4.345061 0.000000 6.361155 6.882805 6.336214 7.553852 9.764368 9.865058 8.726875 9.929891 9.183596 8.776883 7.323904 7.369922 11.096041 6.183256 5.488117 6.326103 6.108511 3.945027 3.448414 3.441556 2.181714 2.182450 1.095783 10.846079 8.917909 9.648523 10.999588 9.975232 8.434426 9.061334 8.930089 7.347943 6.534034 7.303160 11.832073 11.123311 11.551302 7.373557 6.232558 5.792030 6.073019 4.344652 4.341718 6.404670 7.795879 2.512661 2.516733 0.000000 C18H25NO4 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 0 294.1968999999998 AuxInfo=1/0/N:13,23,21,22,19,20,8,9,10,11,16,17,18,6,7,12,14,15,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,13.3,17.3,22.1/rA:48OO1OONCCCCCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s1s10s11;s5;s1s2;s14;s3s15;s4s15;s15;s18;s18;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s16;s16;s17;s17;s19;s20;s3;s4;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4401694 0.1420396 0.1297164 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= 17766 NPrTT= 89811 LenC2= 15403 LenP2D= 48026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.65D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 272 272 272 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1054.75615600829 -1054.74400045804 0.012155550253 -1055.02308361726 -0.279083159219 -1055.08480076950 -0.061717152246 -1055.17697238462 -0.092171615118 -1055.18119795320 -0.004225568582 -1055.18159708447 -0.000399131271 -1055.18177185627 -0.000174771802 -1055.18178422724 -0.000012370964 -1055.18187242254 -0.000088195300 -1055.18187297213 -0.000000549591 -1055.18187296944 0.000000002689 -1055.18187329329 -0.000000323850 -1055.18187334780 -0.000000054513 -1055.18187335125 -0.000000003446 -1055.18187335145 -0.000000000196 -1055.18187335149 -0.000000000047 -1055.18187335147 0.000000000021 -1055.18187335 18 1.049965650150e+03 -6.540234761126e+03 2.395639521391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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= 39340 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945425. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 2.85D+02 5.97D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 9.10D+01 1.38D+00. 144 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.06D-01 4.24D-02. 144 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.07D-04 7.15D-04. 86 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.70D-08 9.49D-06. 5 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.89D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 7.77D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 670 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.921 -21.139 202.940 3.532 0.228 186.650 314.191 -48.086 359.140 17.046 -10.615 378.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5731.700S Sat Nov 4 22:59:01 2017 -18.82421 -18.77988 -18.75379 -18.74403 -13.99261 -10.04518 -9.97072 -9.94861 -9.94396 -9.94231 -9.93546 -9.93512 -9.92408 -9.91636 -9.90909 -9.90837 -9.90813 -9.90683 -9.90384 -9.90335 -9.90279 -9.90227 -9.90155 -1.02434 -0.94866 -0.92381 -0.91523 -0.86187 -0.78598 -0.74906 -0.73288 -0.69817 -0.69465 -0.67646 -0.66454 -0.63248 -0.60887 -0.59848 -0.59253 -0.56289 -0.54703 -0.53532 -0.52478 -0.51353 -0.48927 -0.47719 -0.46282 -0.45877 -0.44575 -0.43000 -0.42890 -0.41977 -0.41281 -0.40724 -0.40565 -0.39864 -0.39155 -0.38484 -0.37970 -0.37423 -0.37218 -0.36241 -0.36132 -0.35951 -0.35516 -0.35038 -0.34508 -0.33738 -0.32562 -0.31951 -0.30898 -0.30806 -0.30244 -0.30083 -0.29830 -0.28536 -0.28151 -0.27983 -0.26646 -0.26304 -0.24711 -0.23325 -0.22635 -0.21473 -0.20302 -0.17351 -0.06838 -0.04299 -0.03617 0.02576 0.05505 0.05956 0.07299 0.08246 0.08775 0.08992 0.09397 0.09659 0.09804 0.10336 0.11058 0.11403 0.12384 0.12545 0.12649 0.12750 0.13359 0.13576 0.14200 0.14387 0.14683 0.15354 0.15460 0.15880 0.16487 0.16701 0.17156 0.17362 0.18056 0.18737 0.19302 0.19577 0.19958 0.20269 0.20581 0.21110 0.21711 0.21770 0.22621 0.23000 0.23660 0.24436 0.25825 0.26009 0.26798 0.27016 0.27402 0.28005 0.28248 0.28605 0.29215 0.29643 0.30195 0.31076 0.31943 0.32636 0.33067 0.33443 0.33815 0.34036 0.34147 0.35677 0.36387 0.36527 0.37132 0.37278 0.38270 0.39545 0.39905 0.40036 0.40265 0.40706 0.41486 0.41965 0.42132 0.42974 0.43316 0.43834 0.44034 0.44864 0.45580 0.46397 0.46677 0.47966 0.48615 0.48740 0.50130 0.50360 0.51891 0.52273 0.52946 0.54526 0.55649 0.56498 0.58951 0.59397 0.61417 0.62082 0.63062 0.63799 0.64309 0.66005 0.68463 0.69083 0.70513 0.71540 0.72128 0.73073 0.76818 0.77492 0.82657 0.83497 0.84384 0.85837 0.86884 0.87293 0.88661 0.89691 0.91025 0.92329 0.92579 0.93689 0.93790 0.95027 0.96276 0.97181 0.98060 0.98985 1.01064 1.01925 1.02599 1.04066 1.04183 1.05485 1.06159 1.06468 1.08261 1.08877 1.09562 1.11061 1.11914 1.13636 1.14152 1.16043 1.17730 1.18859 1.19414 1.20615 1.21825 1.22770 1.23587 1.24647 1.26618 1.28424 1.31186 1.31512 1.36229 1.39612 1.44955 1.47643 1.51550 1.52279 1.54894 1.69077 1.70098 1.74043 1.83690 22.30556 22.44299 22.47573 22.53452 22.55778 22.56805 22.57566 22.57827 22.58933 22.59578 22.60823 22.65992 22.67188 22.67689 22.68353 22.68905 22.74307 22.77984 31.54601 41.50575 41.52257 41.52816 41.56791 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 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.325572 -0.260795 -0.444430 -0.444492 -0.062578 -0.150744 -0.141365 -0.486405 -0.482674 -0.465361 -0.486852 0.037211 -0.644960 0.231581 -0.024244 -0.407838 -0.405986 0.432672 -0.390098 -0.404504 -0.244916 -0.247142 -0.241842 0.237278 0.238604 0.222871 0.236740 0.235441 0.216274 0.230605 0.227025 0.228976 0.218849 0.250078 0.230837 0.229942 0.196575 0.233202 0.213605 0.229916 0.231419 0.294883 0.244850 0.365624 0.364423 0.227487 0.226330 0.229501 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 O N C C C C C C C C C C C C C C C C C C -0.325572 -0.260795 -0.078806 -0.080068 -0.062578 0.086534 0.097239 -0.026794 -0.030960 -0.007731 -0.039028 0.287289 0.012394 0.231581 -0.024244 0.038969 0.055349 0.432672 -0.095214 -0.159654 -0.017429 -0.020812 -0.012341 0.00000 -1.35889941e+00 -1.10762501e+00 -8.67249767e-01 2.25921191e+02 -2.11388473e+01 2.02940115e+02 3.53170325e+00 2.28493340e-01 1.86649629e+02 -17.0594 -8.1416 -6.1596 0.0006 0.0008 0.0008 9.4067 22.5675 41.9593 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.0570 22.0299 41.9502 49.3652 66.7292 83.7714 118.6123 127.9959 140.8564 161.1322 171.8662 177.7051 202.3233 210.5073 234.8526 246.9576 269.1533 280.3724 302.5915 327.3048 328.9575 350.3720 361.5799 373.9117 403.9293 429.7503 450.0685 474.0736 491.8365 501.2966 516.6390 528.3784 567.2210 612.7299 615.6708 659.1181 693.4196 703.9333 710.1082 738.7053 753.9331 768.0450 768.8250 781.9598 818.8605 836.6825 848.7778 854.7242 866.7929 893.8795 911.1948 919.9721 928.5772 962.5396 973.2272 976.8397 978.2140 979.5868 990.0580 996.2763 998.3967 1024.3572 1028.9679 1044.0853 1044.9845 1048.8229 1071.1665 1072.3219 1101.3116 1108.7976 1114.8891 1128.3321 1139.3644 1148.7360 1154.2080 1174.3267 1182.9133 1197.7024 1202.0446 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