Gaussian 09 GINC-KIMIK2070 CBGUSER 000289942 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.2322999999998 0 1 AuxInfo=1/0/N:22,26,18,16,17,13,14,20,21,23,24,9,19,15,11,25,7,8,10,12,6,4,5,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.3,20.3,24.1,25.1/rA:53O1O1ONNNCCCCCC3CCC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s4s7;s5s7;s4;s1s4s8;s11;s11;s10;s13;s14;s16s17;s2s5;s15;s15;s19;s20;s21;s3s23s24;s3;s7;s8;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s20;s21;s22;s22;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18210.inp" -scrdir="/scratch/" chk=000289942.chk nprocshared=4 mem=3GB #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 000289942 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 22 22 23 23 24 24 26 26 26 12 19 25 26 9 11 12 6 10 19 8 33 8 9 10 27 12 28 29 30 15 31 13 14 32 16 34 35 17 36 37 20 21 18 38 39 18 40 41 42 43 22 23 44 24 45 46 47 48 25 49 25 50 51 52 53 1.2115 1.2178 1.3759 1.4481 1.4868 1.4873 1.3964 1.4278 1.512 1.4446 1.5004 1.0368 1.5603 1.5482 1.553 1.1081 1.5451 1.1107 1.1102 1.1119 1.5093 1.127 1.5427 1.543 1.1281 1.5346 1.1054 1.1061 1.534 1.1067 1.1058 1.4109 1.3984 1.5352 1.1061 1.1077 1.5352 1.1076 1.1065 1.106 1.1069 1.4909 1.3874 1.0928 1.3994 1.0892 1.1005 1.0992 1.1055 1.4123 1.0881 1.3992 1.0841 1.0935 1.0983 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 25 9 9 11 6 6 10 5 5 8 8 8 8 9 9 10 6 6 6 7 7 12 4 4 4 7 7 29 5 5 5 7 7 15 4 4 4 13 13 14 1 1 4 11 11 11 16 16 34 11 11 11 17 17 36 10 10 20 13 13 13 18 18 38 14 14 14 18 18 40 16 16 16 17 17 42 2 2 5 15 15 23 15 15 24 19 19 19 46 46 47 20 20 25 21 21 25 3 3 23 3 3 3 51 51 52 3 4 4 4 5 5 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 11 12 12 10 19 19 8 33 33 9 10 27 10 27 27 7 12 28 12 28 28 7 29 30 29 30 30 7 15 31 15 31 31 13 14 32 14 32 32 4 8 8 16 34 35 34 35 35 17 36 37 36 37 37 20 21 21 18 38 39 38 39 39 18 40 41 40 41 41 17 42 43 42 43 43 5 22 22 23 44 44 24 45 45 46 47 48 47 48 48 25 49 49 25 50 50 23 24 24 51 52 53 52 53 53 117.9566 122.1185 113.8844 123.5513 110.5775 115.608 117.0772 107.5864 107.4283 109.9549 106.1575 104.8434 111.7203 112.7007 110.0392 111.1896 107.7302 108.3269 111.9819 105.996 113.434 109.0922 105.6762 109.9103 110.6498 111.1462 112.2026 107.2855 104.5822 109.0552 108.699 114.0918 110.7851 109.4075 110.5057 110.9244 106.2076 111.0416 109.0372 108.9786 124.5368 127.1368 108.2495 109.8407 110.6677 109.9967 109.7645 110.2437 106.2733 109.9627 110.0489 110.7395 110.2213 109.9017 105.8977 118.3524 122.245 119.3842 111.3596 109.731 109.8612 109.9777 109.8269 105.9408 111.4304 109.8538 109.6658 109.8638 109.9644 105.9138 111.3628 109.8925 109.7791 109.8819 109.7378 106.0476 117.6104 124.9796 117.1473 120.764 119.6956 119.5383 121.051 120.2706 118.6784 111.679 110.9926 111.6669 107.9727 105.9634 108.3426 118.6937 121.8244 119.4802 118.4408 119.9261 121.6322 112.6155 125.7315 121.6529 110.3543 101.7144 110.3565 110.9782 112.0475 110.9355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 25 25 25 11 11 11 12 12 12 9 9 9 12 12 12 9 9 11 11 10 10 19 19 6 6 6 19 19 19 6 6 10 10 5 5 5 33 33 33 9 9 9 10 10 10 27 27 27 8 8 8 10 10 10 27 27 27 8 8 8 9 9 9 27 27 27 6 6 7 7 28 28 5 5 7 7 31 31 4 4 4 14 14 14 32 32 32 4 4 4 13 13 13 32 32 32 11 11 11 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 10 10 21 21 10 10 20 20 13 13 13 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 2 2 2 5 5 5 15 15 44 44 15 15 45 45 20 20 49 49 21 21 50 50 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 26 26 26 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 6 6 6 6 10 10 10 10 10 10 19 19 19 19 8 8 8 8 8 8 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 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 23 24 51 52 53 7 29 30 7 29 30 13 14 32 13 14 32 1 8 1 8 8 33 8 33 7 15 31 7 15 31 2 22 2 22 7 12 28 7 12 28 6 12 28 6 12 28 6 12 28 4 29 30 4 29 30 4 29 30 5 15 31 5 15 31 5 15 31 1 4 1 4 1 4 20 21 20 21 20 21 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 18 38 39 18 38 39 18 38 39 18 40 41 18 40 41 18 40 41 23 44 23 44 24 45 24 45 17 42 43 17 42 43 17 42 43 16 42 43 16 42 43 16 42 43 46 47 48 46 47 48 25 49 25 49 25 50 25 50 3 24 3 24 3 23 3 23 -178.9158 1.1715 -62.6265 179.54 61.7546 -173.9742 66.0157 -52.293 -1.3844 -121.3945 120.2969 -60.3145 63.2859 -178.4378 127.8203 -108.5793 9.697 179.0226 2.0196 -8.5089 174.4882 20.9142 -97.4281 -115.0669 126.5907 -22.2958 100.1224 -140.6655 112.9736 -124.6082 -5.3961 154.7111 -30.88 21.6513 -163.9398 -10.774 103.4732 -136.1764 105.9277 -139.8251 -19.4747 116.7299 0.9402 -118.7367 -2.7713 -118.561 121.7622 -123.3077 120.9026 1.2258 0.1599 119.3555 -120.5143 114.384 -126.4204 -6.2901 -120.891 -1.6954 118.4349 14.3547 -104.7141 131.2956 -100.6646 140.2666 16.2763 135.2422 16.1734 -107.8168 65.93 -117.1671 -178.6859 -1.783 -56.2051 120.6978 103.1315 -75.2969 -140.3666 41.205 -15.639 165.9326 -178.5264 60.1189 -57.0092 57.9409 -63.4137 179.4581 -62.1484 176.4969 59.3688 178.9177 57.3152 -59.4274 -57.7897 -179.3922 63.8653 62.3345 -59.2681 -176.0106 -56.4364 -178.442 65.4677 65.4583 -56.5473 -172.6375 -177.8056 60.1888 -55.9015 56.0894 -65.9036 178.0806 177.589 55.5959 -60.4198 -66.0639 171.943 55.9273 -179.7953 -0.3278 -1.3207 178.1467 179.7359 -0.197 1.3232 -178.6097 55.4009 177.3982 -66.3364 177.2636 -60.7391 55.5263 -66.523 55.4743 171.7397 -55.2179 -177.2213 66.5434 66.7695 -55.234 -171.4693 -177.0362 60.9603 -55.2749 114.5803 -5.9632 -126.97 -59.3713 -179.9149 59.0783 0.5707 -179.9111 -178.8976 0.6206 -0.5751 179.775 179.3589 -0.2909 -179.7239 0.1928 0.7463 -179.337 179.7116 -0.1937 -0.6449 179.4498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 112255 LenC2= 18196 LenP2D= 55936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.74D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00073 0.00105 0.00247 0.00467 0.00485 0.00492 0.00582 0.00643 0.00938 0.00991 0.01049 0.01398 0.01508 0.01702 0.01833 0.01857 0.01972 0.01999 0.02046 0.02072 0.02097 0.02099 0.02120 0.02143 0.02160 0.02737 0.03357 0.03553 0.03660 0.03761 0.03926 0.03991 0.04176 0.04344 0.04621 0.04770 0.04771 0.04814 0.04817 0.05160 0.05221 0.05365 0.05510 0.05532 0.05693 0.05985 0.06280 0.06495 0.06560 0.07367 0.07421 0.07572 0.07899 0.07933 0.08052 0.08066 0.08081 0.08105 0.08219 0.08337 0.08642 0.08946 0.09925 0.10007 0.10600 0.11948 0.12007 0.12053 0.14364 0.15643 0.15760 0.15946 0.16000 0.16002 0.16005 0.16017 0.16041 0.16225 0.16336 0.16368 0.16882 0.17692 0.18650 0.21157 0.21750 0.22023 0.22758 0.22996 0.23906 0.24089 0.24390 0.24645 0.24694 0.25058 0.25147 0.26028 0.26088 0.27074 0.27136 0.27254 0.27778 0.27970 0.28308 0.28672 0.28710 0.28805 0.29704 0.30786 0.31029 0.31502 0.31784 0.32207 0.32400 0.32532 0.32574 0.32739 0.32852 0.32858 0.32936 0.32947 0.32976 0.33015 0.33020 0.33033 0.33055 0.33067 0.33098 0.33135 0.33707 0.33823 0.33835 0.33884 0.34374 0.34408 0.34500 0.34938 0.35029 0.35473 0.36918 0.38993 0.39265 0.41070 0.41560 0.42067 0.43419 0.44479 0.45240 0.45535 0.48071 0.50900 0.85223 0.97455 RFO step: Lambda=-9.30341221D-09. 1 2 0.00061949 0.00000021 0.00000013 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 2.38885 2.40365 2.65028 2.76830 2.78806 2.79550 2.61948 2.71509 2.83846 2.64058 2.84749 1.95344 2.96804 2.95229 2.93917 2.08012 2.91526 2.08528 2.08823 2.09380 2.88189 2.08451 2.92545 2.93312 2.09527 2.92664 2.09739 2.09176 2.92492 2.09048 2.09659 2.68849 2.67309 2.92453 2.09187 2.09622 2.92413 2.09650 2.09145 2.09178 2.09736 2.87019 2.65275 2.07200 2.67425 2.07245 2.09009 2.08035 2.08151 2.68194 2.06756 2.67557 2.06749 2.09302 2.07814 2.09289 2.05207 2.15153 1.99873 2.12568 1.92312 2.15795 2.14486 1.83509 1.90426 1.93217 1.83236 1.82946 1.95426 1.96554 1.92717 1.95002 1.85844 1.94895 1.90549 1.84545 2.00228 1.90335 1.83658 1.93389 1.93092 1.94427 1.93775 1.88121 1.75421 1.94253 1.85653 2.02724 1.96041 1.91095 1.96027 1.94699 1.82680 1.93990 1.89816 1.88624 2.19888 2.19492 1.88938 1.93032 1.91770 1.91356 1.89657 1.93037 1.87444 1.93141 1.90829 1.91497 1.92978 1.90511 1.87336 2.07184 2.14902 2.06130 1.94252 1.91560 1.90701 1.92626 1.90650 1.86418 1.94423 1.90519 1.91634 1.90662 1.92599 1.86357 1.93998 1.92170 1.90632 1.92271 1.90665 1.86483 2.09092 2.15801 2.03340 2.11591 2.07817 2.08903 2.12088 2.09971 2.06248 1.91745 1.89265 1.94545 1.88613 1.87810 1.94321 2.09227 2.12110 2.06982 2.08286 2.08632 2.11399 2.01203 2.17801 2.09314 1.94321 1.83489 1.94285 1.91421 1.91287 1.91436 -3.13723 0.00709 -1.07394 3.13767 1.06612 3.11664 1.01307 -1.07235 -0.15216 -2.25573 1.94203 -0.98391 1.20736 -3.04029 2.29390 -1.79801 0.23753 -3.10360 0.03888 -0.08712 3.05535 0.55577 -1.51725 -2.23659 1.97357 -0.65049 1.50682 -2.69605 2.14499 -1.98089 0.09943 2.97466 -0.20982 0.22553 -2.95895 -0.21352 1.79279 -2.38432 1.84069 -2.43619 -0.33012 1.90018 -0.17513 -2.27314 -0.17428 -2.24959 1.93558 -2.29155 1.91632 -0.18169 0.19474 2.29147 -1.89492 2.17529 -2.01117 0.08563 -1.91465 0.18207 2.27887 0.47016 -1.62729 2.43731 -1.51216 2.67358 0.45500 2.59022 0.49277 -1.72581 1.21933 -1.92314 -3.04957 0.09115 -0.88799 2.25273 1.52261 -1.56936 -2.76786 0.42336 -0.52493 2.66629 -3.10019 1.08925 -0.96696 0.98785 -1.10589 3.12108 -1.08663 3.10281 1.04660 3.09623 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0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00024 0.00036 -0.00034 -0.00033 -0.00033 0.00003 -0.00002 0.00003 -0.00040 -0.00045 -0.00040 0.00071 0.00074 0.00068 0.00117 0.00120 0.00114 0.00035 0.00043 -0.00007 0.00001 0.00006 0.00003 0.00081 0.00078 0.00001 -0.00003 -0.00002 -0.00072 -0.00076 -0.00075 -0.00048 -0.00056 0.00034 0.00025 -0.00012 -0.00009 -0.00010 -0.00009 -0.00006 -0.00007 0.00014 0.00004 0.00012 0.00010 0.00000 0.00007 0.00015 0.00005 0.00013 0.00019 0.00018 0.00023 0.00023 0.00022 0.00026 0.00025 0.00024 0.00028 -0.00008 0.00001 -0.00009 -0.00012 -0.00004 -0.00013 -0.00017 -0.00008 -0.00017 -0.00024 -0.00033 -0.00020 -0.00028 -0.00025 -0.00033 0.00008 0.00002 0.00002 -0.00004 0.00011 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00009 0.00011 0.00014 0.00008 0.00010 0.00013 0.00011 0.00013 0.00015 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00003 -0.00003 -0.00010 -0.00011 -0.00011 -0.00016 -0.00016 -0.00016 -0.00014 -0.00014 -0.00014 0.00000 -0.00003 0.00005 0.00003 0.00003 0.00003 -0.00003 -0.00004 0.00004 0.00005 0.00004 0.00003 0.00003 0.00002 0.00003 0.00004 0.00003 0.00002 0.00000 0.00001 0.00004 0.00002 0.00003 0.00002 0.00000 0.00001 0.00095 0.00077 0.00094 0.00104 0.00086 0.00103 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00003 0.00009 -0.00002 0.00010 -0.00001 -0.00008 0.00004 -0.00005 0.00006 2.38881 2.40365 2.65023 2.76829 2.78811 2.79553 2.61949 2.71504 2.83863 2.64059 2.84743 1.95343 2.96810 2.95222 2.93912 2.08012 2.91530 2.08529 2.08822 2.09381 2.88185 2.08452 2.92541 2.93313 2.09527 2.92664 2.09739 2.09176 2.92491 2.09048 2.09659 2.68847 2.67310 2.92453 2.09187 2.09622 2.92414 2.09650 2.09145 2.09178 2.09736 2.87020 2.65276 2.07200 2.67424 2.07246 2.09007 2.08035 2.08153 2.68195 2.06756 2.67559 2.06749 2.09302 2.07814 2.09288 2.05212 2.15152 1.99872 2.12565 1.92309 2.15787 2.14472 1.83511 1.90428 1.93218 1.83238 1.82947 1.95419 1.96557 1.92720 1.95001 1.85846 1.94904 1.90547 1.84543 2.00227 1.90331 1.83656 1.93386 1.93089 1.94433 1.93778 1.88120 1.75420 1.94246 1.85652 2.02724 1.96045 1.91100 1.96024 1.94697 1.82682 1.93994 1.89819 1.88618 2.19887 2.19493 1.88938 1.93031 1.91772 1.91357 1.89654 1.93038 1.87443 1.93143 1.90824 1.91498 1.92978 1.90513 1.87336 2.07188 2.14898 2.06130 1.94250 1.91560 1.90702 1.92626 1.90653 1.86418 1.94424 1.90521 1.91633 1.90661 1.92599 1.86356 1.94000 1.92171 1.90630 1.92270 1.90666 1.86482 2.09095 2.15801 2.03337 2.11591 2.07820 2.08900 2.12088 2.09969 2.06250 1.91750 1.89268 1.94540 1.88624 1.87809 1.94309 2.09228 2.12109 2.06981 2.08288 2.08632 2.11397 2.01205 2.17802 2.09311 1.94321 1.83489 1.94285 1.91421 1.91287 1.91437 -3.13698 0.00745 -1.07428 3.13734 1.06578 3.11667 1.01305 -1.07232 -0.15256 -2.25618 1.94163 -0.98320 1.20811 -3.03960 2.29507 -1.79680 0.23867 -3.10325 0.03931 -0.08719 3.05536 0.55583 -1.51722 -2.23579 1.97435 -0.65048 1.50680 -2.69607 2.14427 -1.98164 0.09868 2.97419 -0.21038 0.22587 -2.95869 -0.21363 1.79270 -2.38442 1.84060 -2.43625 -0.33019 1.90032 -0.17508 -2.27302 -0.17419 -2.24959 1.93565 -2.29140 1.91637 -0.18157 0.19493 2.29165 -1.89469 2.17552 -2.01095 0.08590 -1.91440 0.18231 2.27916 0.47008 -1.62728 2.43723 -1.51228 2.67354 0.45486 2.59005 0.49269 -1.72599 1.21908 -1.92347 -3.04977 0.09086 -0.88824 2.25239 1.52269 -1.56934 -2.76784 0.42332 -0.52483 2.66633 -3.10021 1.08926 -0.96697 0.98784 -1.10588 3.12108 -1.08662 3.10285 1.04662 3.09632 0.96664 -1.08352 -0.98437 -3.11405 1.11897 1.09728 -1.03240 -3.08256 -0.97887 -3.11642 1.12806 1.12751 -1.01004 -3.04874 -3.10223 1.04341 -0.99530 0.97105 -1.13590 3.10994 3.08805 0.98109 -1.05625 -1.13815 3.03808 1.00074 -3.09824 0.02989 -0.00371 3.12442 3.09367 -0.06461 0.00136 3.12627 0.96868 3.10424 -1.13636 3.10007 -1.04755 0.99503 -1.13854 0.99702 3.03960 -0.96554 -3.10053 1.13929 1.14059 -0.99440 -3.03777 -3.09887 1.04932 -0.99405 1.62301 -0.43505 -2.58001 -1.47379 2.75133 0.60638 0.00371 -3.13790 -3.12434 0.01724 0.00095 3.13646 -3.12430 0.01121 -3.14020 -0.00129 0.00141 3.14031 3.13763 -0.00100 0.00222 -3.13641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.003032 0.000620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.816334e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 22 22 23 23 24 24 26 26 26 12 19 25 26 9 11 12 6 10 19 8 33 8 9 10 27 12 28 29 30 15 31 13 14 32 16 34 35 17 36 37 20 21 18 38 39 18 40 41 42 43 22 23 44 24 45 46 47 48 25 49 25 50 51 52 53 1.2641 1.272 1.4025 1.4649 1.4754 1.4793 1.3862 1.4368 1.502 1.3973 1.5068 1.0337 1.5706 1.5623 1.5553 1.1008 1.5427 1.1035 1.105 1.108 1.525 1.1031 1.5481 1.5521 1.1088 1.5487 1.1099 1.1069 1.5478 1.1062 1.1095 1.4227 1.4145 1.5476 1.107 1.1093 1.5474 1.1094 1.1067 1.1069 1.1099 1.5188 1.4038 1.0965 1.4152 1.0967 1.106 1.1009 1.1015 1.4192 1.0941 1.4159 1.0941 1.1076 1.0997 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 25 9 9 11 6 6 10 5 5 8 8 8 8 9 9 10 6 6 6 7 7 12 4 4 4 7 7 29 5 5 5 7 7 15 4 4 4 13 13 14 1 1 4 11 11 11 16 16 34 11 11 11 17 17 36 10 10 20 13 13 13 18 18 38 14 14 14 18 18 40 16 16 16 17 17 42 2 2 5 15 15 23 15 15 24 19 19 19 46 46 47 20 20 25 21 21 25 3 3 23 3 3 3 51 51 52 3 4 4 4 5 5 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 26 11 12 12 10 19 19 8 33 33 9 10 27 10 27 27 7 12 28 12 28 28 7 29 30 29 30 30 7 15 31 15 31 31 13 14 32 14 32 32 4 8 8 16 34 35 34 35 35 17 36 37 36 37 37 20 21 21 18 38 39 38 39 39 18 40 41 40 41 41 17 42 43 42 43 43 5 22 22 23 44 44 24 45 45 46 47 48 47 48 48 25 49 49 25 50 50 23 24 24 51 52 53 52 53 53 117.5748 123.2735 114.519 121.7922 110.1864 123.6413 122.8915 105.1429 109.1063 110.7052 104.9863 104.8205 111.971 112.6172 110.4189 111.728 106.481 111.6665 109.1765 105.7366 114.7222 109.054 105.2282 110.8036 110.6336 111.3982 111.0249 107.7854 100.5086 111.2987 106.3714 116.1524 112.3234 109.4895 112.3151 111.554 104.6678 111.148 108.7567 108.0734 125.9868 125.7597 108.2535 110.5991 109.876 109.6386 108.6652 110.6019 107.3973 110.6619 109.3371 109.7196 110.5681 109.1547 107.3357 118.7079 123.1297 118.1037 111.2982 109.7559 109.2636 110.3664 109.2345 106.8098 111.3963 109.1594 109.7983 109.2413 110.351 106.7749 111.1529 110.1051 109.2241 110.1631 109.2431 106.8468 119.8009 123.6446 116.5054 121.2327 119.0701 119.6927 121.5177 120.3044 118.1712 109.862 108.4411 111.4659 108.0671 107.6072 111.3376 119.8783 121.53 118.5917 119.3391 119.5374 121.1225 115.2808 124.7909 119.9281 111.3377 105.1314 111.3171 109.6764 109.5992 109.685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 25 25 25 11 11 11 12 12 12 9 9 9 12 12 12 9 9 11 11 10 10 19 19 6 6 6 19 19 19 6 6 10 10 5 5 5 33 33 33 9 9 9 10 10 10 27 27 27 8 8 8 10 10 10 27 27 27 8 8 8 9 9 9 27 27 27 6 6 7 7 28 28 5 5 7 7 31 31 4 4 4 14 14 14 32 32 32 4 4 4 13 13 13 32 32 32 11 11 11 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 10 10 21 21 10 10 20 20 13 13 13 38 38 38 39 39 39 14 14 14 40 40 40 41 41 41 2 2 2 5 5 5 15 15 44 44 15 15 45 45 20 20 49 49 21 21 50 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 25 25 26 26 26 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 6 6 6 6 10 10 10 10 10 10 19 19 19 19 8 8 8 8 8 8 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 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 23 24 51 52 53 7 29 30 7 29 30 13 14 32 13 14 32 1 8 1 8 8 33 8 33 7 15 31 7 15 31 2 22 2 22 7 12 28 7 12 28 6 12 28 6 12 28 6 12 28 4 29 30 4 29 30 4 29 30 5 15 31 5 15 31 5 15 31 1 4 1 4 1 4 20 21 20 21 20 21 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 18 38 39 18 38 39 18 38 39 18 40 41 18 40 41 18 40 41 23 44 23 44 24 45 24 45 17 42 43 17 42 43 17 42 43 16 42 43 16 42 43 16 42 43 46 47 48 46 47 48 25 49 25 49 25 50 25 50 3 24 3 24 3 23 3 -179.7498 0.4064 -61.5325 179.7755 61.0839 178.5705 58.0448 -61.4414 -8.7181 -129.2438 111.27 -56.3741 69.1769 -174.1957 131.4309 -103.0181 13.6093 -177.8229 2.2274 -4.9917 175.0586 31.8433 -86.9321 -128.1474 113.0771 -37.2701 86.3345 -154.4723 122.8989 -113.4964 5.6967 170.4356 -12.0215 12.9219 -169.5353 -12.2335 102.7194 -136.6117 105.4637 -139.5834 -18.9144 108.8725 -10.0339 -130.2413 -9.9856 -128.8921 110.9005 -131.2963 109.7973 -10.4101 11.1579 131.2913 -108.5708 124.6351 -115.2315 4.9064 -109.7014 10.432 130.5698 26.9382 -93.2369 139.6479 -86.6403 153.1846 26.0694 148.4085 28.2334 -98.8818 69.8623 -110.1878 -174.7275 5.2223 -50.878 129.0718 87.239 -89.9176 -158.5869 24.2565 -30.0765 152.7669 -177.628 62.4094 -55.403 56.5998 -63.3628 178.8248 -62.2592 177.7782 59.9658 177.4008 55.3781 -62.0891 -56.4049 -178.4275 64.1053 62.8634 -59.1592 -176.6264 -56.083 -178.5565 64.6341 64.6033 -57.8701 -174.6796 -177.742 59.7846 -57.0249 55.643 -65.0762 178.1925 176.9409 56.2217 -60.5095 -65.2032 174.0776 57.3464 -177.5162 1.714 -0.2155 179.0147 177.2527 -3.7033 0.0799 179.1239 55.4986 177.857 -65.1109 177.6193 -60.0222 57.0099 -65.2356 57.1229 174.155 -55.3224 -177.6473 65.2758 65.3488 -56.9761 -174.053 -177.5536 60.1215 -56.9554 92.9371 -24.9708 -147.8771 -84.5016 157.5905 34.6842 0.214 -179.7863 -179.0114 0.9883 0.055 179.7079 -179.0087 0.6442 -179.9251 -0.0731 0.0752 179.9272 179.7776 -0.0594 0.1303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.2322999999998 AuxInfo=1/0/N:22,26,18,16,17,13,14,20,21,23,24,9,19,15,11,25,7,8,10,12,6,4,5,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.3,20.3,24.1,25.1/rA:53O1O1ONNNCCCCCC3CCC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s4s7;s5s7;s4;s1s4s8;s11;s11;s10;s13;s14;s16s17;s2s5;s15;s15;s19;s20;s21;s3s23s24;s3;s7;s8;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s20;s21;s22;s22;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4210526 0.0920822 0.0887743 -14.02158 -9.99424 -9.98591 -9.96318 -9.95112 -9.94841 -9.94215 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-0.00486 -0.01372 0.00692 -0.00791 -0.02963 0.00756 -0.00130 0.00030 -0.00887 -0.01159 0.01921 0.02122 0.01520 0.03403 -0.01958 -0.00639 -0.00961 -0.03958 -0.03381 0.03334 -0.03616 0.03617 -0.01886 -0.03105 0.02625 0.03620 0.03809 0.04236 0.05216 0.00238 0.02732 -0.03350 0.01093 -0.06286 0.04003 0.00202 -0.02786 0.00683 -0.01203 0.03733 -0.02308 0.05779 0.03892 -0.04211 -0.06242 0.03439 0.02403 0.00420 0.00183 -0.06531 -0.04280 -0.05405 0.03850 0.01221 0.00401 -0.01854 -0.00315 0.02818 0.03238 -0.00430 -0.04603 0.05570 -0.00908 0.00800 0.02593 -0.07236 -0.08870 0.00003 0.02155 -0.03752 -0.02263 -0.03524 -0.01226 -0.03380 -0.03745 0.02793 0.00044 0.20936 -0.06899 -0.07273 -0.03276 -0.00857 0.03041 -0.00116 0.01537 0.02416 -0.01369 0.09553 0.10828 0.21074 0.17980 0.00082 -0.13069 0.50957 -0.00434 0.11795 -0.11524 -0.32267 -0.95309 0.22075 0.63792 0.09533 0.02301 -0.01331 0.02586 -0.04797 0.03364 -0.01743 -0.00272 0.04757 0.15978 0.01745 0.22437 -0.16354 0.04235 -0.03008 -0.08805 0.18262 0.04109 0.24292 -0.10364 -0.10546 -0.00461 -0.02566 -0.11935 -0.05261 0.02143 0.04890 0.02671 0.01952 0.02596 -0.02634 0.00726 0.14100 0.00539 0.00040 0.00084 0.00039 0.02483 0.00055 -0.00288 -0.00122 0.00020 -0.00006 -0.00084 -0.00021 -0.00035 0.00001 0.00012 -0.00012 -0.00085 0.00122 0.00524 0.00335 -0.00040 0.00039 -0.00026 -0.00121 0.00726 -0.00025 -0.00077 0.00000 -0.00001 -0.00004 -0.00002 0.00001 -0.00003 0.00003 -0.00026 0.00401 -0.00006 0.00008 0.00004 0.00002 -0.00002 0.00029 -0.00052 -0.00005 0.00002 0.00036 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00268 0.00015 0.00019 0.00048 -0.00022 -0.00010 0.00012 0.00071 -0.00083 -0.00106 -0.00104 0.00127 -0.00021 -0.00019 0.00491 0.00617 0.00856 -0.00307 -0.00781 0.00364 -0.01482 0.01720 -0.00564 0.00806 -0.01442 0.03751 0.01318 -0.02894 0.00669 0.00099 -0.05720 0.09138 -0.00475 0.01101 -0.00606 0.02947 -0.00577 0.00706 0.00016 0.01284 -0.01733 0.00426 -0.02737 -0.00185 0.02179 -0.03885 -0.02556 -0.06194 -0.01212 0.00348 -0.01912 0.00054 0.02536 -0.02487 0.04808 -0.01004 0.01960 -0.00809 -0.10707 -0.07575 -0.04953 -0.01121 0.00387 -0.00382 -0.00372 -0.00325 -0.04486 -0.04895 -0.08612 -0.05456 -0.04996 0.07315 -0.08665 0.00846 0.21835 -0.00702 -0.10358 0.06516 0.05147 0.20720 -0.45286 0.13950 -0.96732 -0.51470 0.01063 -0.15667 -0.10232 -0.07399 0.05209 -0.14950 0.05543 -0.11563 -0.06567 -0.42972 -0.35084 0.10618 -0.21542 -0.25285 -0.01574 -0.28740 0.01096 -1.55586 0.74561 0.05521 0.34683 -0.07950 -0.21530 -0.00384 -0.53483 0.05396 0.14937 0.18874 0.03130 0.04534 -0.28544 -0.06605 -0.38504 -0.20786 0.04776 -0.01403 0.02072 0.02131 -0.02565 -0.01513 0.03839 0.02653 -0.06894 -0.09692 0.01384 -0.00171 0.00494 -0.07395 -0.16144 0.07867 -0.01379 -0.11260 -0.01839 -0.04015 0.00319 0.07496 0.00105 0.12161 -0.07424 -0.02772 -0.01638 -0.18125 -0.14947 0.12524 -0.11278 0.08387 -0.06514 -0.08181 0.00796 0.15077 0.03812 0.14753 0.14806 -0.03460 -0.02229 -0.04390 0.00697 -0.11154 0.09357 0.02613 -0.06894 0.07558 -0.02902 0.06621 -0.03776 0.13585 0.06754 -0.02997 -0.10096 0.13086 -0.00506 0.04059 0.02495 -0.30615 -0.12280 -0.17424 -0.11439 0.11055 -0.05785 0.00483 -0.03245 -0.07561 -0.05921 -0.07597 0.01342 -0.01290 -0.02700 -0.04513 0.07738 -0.13071 0.11915 0.09512 0.52407 0.18979 0.17726 0.50576 -0.21950 0.30620 0.42494 -0.24970 0.03661 -1.20090 0.49034 0.33131 0.30564 -0.04282 -0.16497 0.06026 -0.13443 0.19845 0.02524 -0.15287 -0.14491 -0.12291 -0.08852 0.04736 0.10843 -0.39650 -0.00929 -0.27710 0.45109 0.67003 1.59960 -0.35830 -1.11567 -0.26165 0.12491 -0.03154 0.05062 -0.01566 -0.01957 0.14479 0.04533 -0.02488 -0.10698 0.08631 0.01624 0.18807 -0.05178 -0.06496 0.10782 -0.14373 0.07056 0.08965 -0.12246 0.05635 0.12675 0.14156 0.14495 -0.01575 0.01613 0.15669 -0.00939 -0.00581 0.03679 -0.01517 0.02980 0.44669 -0.00146 -0.00027 -0.00128 -0.00015 -0.17660 -0.02301 0.00684 0.02065 -0.00028 0.00006 0.00070 0.00216 0.00004 -0.00030 -0.00050 0.00096 0.00311 0.00172 -0.02325 -0.01285 0.00348 0.00117 -0.00103 -0.00590 0.05153 0.00119 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -1.5667 -2.4716 3.2415 4.3670 -135.1421 -158.4802 -156.2671 -12.3051 -19.6600 -5.1816 14.8210 -8.5171 -6.3040 -12.3051 -19.6600 -5.1816 -82.8097 39.9385 36.1828 -11.6578 -9.8746 70.7472 -37.8778 4.3667 -30.3361 -16.8314 -11840.4865 -1894.1512 -1779.9183 -243.5465 -274.2612 -376.2257 90.8446 322.6953 161.5964 -2601.2616 -2295.1702 -562.5272 -38.2327 94.1391 -66.1137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.2322999999998 AuxInfo=1/0/N:22,26,18,16,17,13,14,20,21,23,24,9,19,15,11,25,7,8,10,12,6,4,5,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.3,20.3,24.1,25.1/rA:53O1O1ONNNCCCCCC3CCC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s4s7;s5s7;s4;s1s4s8;s11;s11;s10;s13;s14;s16s17;s2s5;s15;s15;s19;s20;s21;s3s23s24;s3;s7;s8;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s20;s21;s22;s22;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4433516 0.0891401 0.0845035 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 294 295 295 295 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 112255 LenC2= 18076 LenP2D= 55455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.01D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 292 293 293 293 294 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1166.19140417140 -1166.09653064054 0.094873530856 -1166.52969894781 -0.433168307274 -1166.50138949080 0.028309457014 -1166.66388805806 -0.162498567260 -1166.70683952904 -0.042951470984 -1166.70841605507 -0.001576526023 -1166.70878318126 -0.000367126191 -1166.70882790324 -0.000044721985 -1166.70909080247 -0.000262899232 -1166.70909646223 -0.000005659755 -1166.70909360694 0.000002855289 -1166.70909977898 -0.000006172039 -1166.70910011114 -0.000000332161 -1166.70910012362 -0.000000012476 -1166.70910012423 -0.000000000618 -1166.70910012426 -0.000000000029 -1166.70910012427 -0.000000000006 -1166.70910012 18 1.161856514629e+03 -7.508140324306e+03 2.785328943933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 402653184 MDV= 402450523 LenX= 402450523 LenY= 402351486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.16384861e-01 -9.72410378e-01 1.27529232e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 7 7 7 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 0.035498707 0.064988930 0.016964066 0.004915652 -0.044622821 -0.056006704 -0.011071478 -0.004963596 -0.002726258 -0.008127666 -0.003619073 -0.006139502 0.024778700 -0.000218026 -0.017377621 -0.019051304 0.008919284 0.021477839 -0.001580662 0.000862497 0.001605019 0.007410518 0.001221177 -0.000074329 0.013348910 -0.002245173 0.001211410 -0.003774620 -0.006153327 -0.005490686 -0.008573500 0.006158538 0.007341124 -0.023921068 -0.065032536 -0.009993469 0.000910065 0.002736685 0.005520397 -0.001886020 0.006350259 -0.002593137 0.008587335 -0.003117630 -0.007570767 0.005314709 -0.005573412 0.004443412 0.002828012 0.000701441 -0.008406871 0.006940111 -0.001919719 -0.002511289 -0.015896499 0.021477601 0.047951431 0.004755885 -0.001940649 -0.005526950 0.003338595 0.002587813 0.004284302 0.010002762 0.017545041 0.002375688 -0.000102869 0.001270145 0.000491276 -0.002375052 0.002456851 0.003695786 -0.001054487 -0.006108310 -0.011834824 -0.007814802 -0.006938295 -0.009480228 0.001001430 0.002798503 -0.004651887 -0.000469821 0.003006596 -0.005487801 -0.000558564 0.001419487 -0.001326790 -0.000926206 0.001386369 0.003382540 -0.005492003 0.011714319 0.009398918 -0.007129170 -0.009037450 -0.003098396 0.003722475 0.001194021 0.000392988 -0.000629528 -0.001468413 -0.002889906 -0.000595890 0.001482570 0.000523037 -0.000238908 0.000991582 0.001285992 0.000525207 -0.002865871 0.000866214 0.000511322 -0.000986382 0.000486128 -0.000538914 0.001743177 -0.000488176 0.000070894 0.000658138 0.001793075 0.000034350 -0.000075227 -0.000809123 0.001114046 0.000024102 -0.000209653 -0.002010273 -0.001079440 -0.000091820 0.002154265 -0.000250682 -0.001413717 0.003197134 0.001358383 0.004348237 -0.003141553 0.000423915 0.001439791 -0.000878600 -0.003953019 -0.002212327 -0.001907538 -0.001543390 0.001452919 -0.003271437 -0.001748365 -0.001173063 -0.003503480 0.001517647 0.005691088 0.001182828 -0.001417459 0.009318427 -0.003886116 0.002067686 0.007065334 -0.001735885 0.007815506 0.004778857 0.065032536 0.012212171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1166.72996357969 -1166.73000789254 -0.000044312854 -1166.73000781444 0.000000078105 -1166.73000805074 -0.000000236299 -1166.73000806360 -0.000000012863 -1166.73000807333 -0.000000009735 -1166.73000807403 -0.000000000696 -1166.73000807403 0.000000000001 -1166.73000807402 0.000000000004 -1166.73000807 9 1.160999063444e+03 -7.462479332275e+03 2.762807314499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 402653184 MDV= 402450523 LenX= 402450523 LenY= 402351486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799120 -18.727937 -18.727361 -14.051754 -14.039179 -14.031390 -9.996798 -9.990430 -9.971812 -9.957252 -9.953062 -9.951901 -9.945541 -9.936173 -9.932009 -9.918521 -9.917980 -9.915776 -9.910690 -9.908945 -9.898629 -9.895639 -9.893996 -9.892903 -9.892442 -9.886984 -0.974821 -0.957456 -0.941551 -0.912423 -0.865887 -0.788486 -0.767428 -0.757382 -0.737682 -0.699584 -0.687912 -0.675959 -0.672492 -0.659334 -0.650787 -0.640682 -0.607534 -0.572185 -0.559365 -0.551711 -0.548483 -0.535680 -0.519631 -0.499912 -0.493656 -0.486027 -0.473958 -0.453853 -0.447463 -0.440067 -0.423105 -0.419098 -0.417114 -0.415343 -0.408271 -0.406260 -0.398767 -0.393430 -0.390881 -0.386221 -0.382480 -0.377047 -0.367819 -0.360743 -0.353194 -0.349864 -0.342232 -0.341393 -0.336694 -0.332999 -0.331702 -0.329799 -0.323434 -0.314647 -0.311992 -0.303134 -0.300317 -0.299381 -0.285693 -0.282418 -0.279965 -0.273922 -0.267630 -0.242505 -0.235533 -0.208530 -0.204533 -0.202503 -0.195611 -0.184899 -0.047968 -0.038838 -0.028360 -0.016956 0.037009 0.053513 0.060472 0.067006 0.070223 0.078384 0.078963 0.085167 0.086157 0.092961 0.099021 0.100366 0.106559 0.110715 0.116715 0.119226 0.125249 0.130394 0.131621 0.137783 0.139114 0.144464 0.151918 0.158047 0.159204 0.161832 0.162790 0.165695 0.168552 0.174898 0.178887 0.179789 0.186051 0.187156 0.192345 0.195233 0.198447 0.201328 0.202866 0.206034 0.209162 0.212446 0.219005 0.225055 0.227097 0.228333 0.233153 0.239600 0.247082 0.252952 0.254450 0.261319 0.268332 0.275778 0.282969 0.284371 0.288194 0.291200 0.294673 0.298553 0.303227 0.307935 0.313982 0.316656 0.318788 0.327344 0.334934 0.339421 0.343658 0.351422 0.356236 0.358427 0.362215 0.367254 0.373343 0.376506 0.381088 0.386591 0.395649 0.398520 0.404893 0.413746 0.414163 0.420298 0.425124 0.426555 0.428032 0.434301 0.443034 0.447310 0.451064 0.458450 0.462836 0.470378 0.475133 0.480772 0.488744 0.500013 0.502698 0.508684 0.514022 0.522818 0.533346 0.555721 0.561678 0.568872 0.584169 0.597524 0.613166 0.619814 0.624964 0.642458 0.645250 0.651512 0.661206 0.677584 0.686868 0.698478 0.710407 0.716398 0.730303 0.747059 0.764763 0.769250 0.775557 0.781127 0.786451 0.809989 0.827070 0.837274 0.847381 0.855112 0.868291 0.879276 0.888292 0.901209 0.908452 0.917506 0.922422 0.933906 0.948156 0.958489 0.961588 0.978854 0.986359 0.998636 1.009855 1.021497 1.031828 1.036945 1.041180 1.043656 1.057289 1.062239 1.073626 1.077572 1.089942 1.104539 1.112032 1.116402 1.121301 1.137581 1.137889 1.161924 1.178192 1.186499 1.194505 1.198239 1.214178 1.216923 1.230048 1.247048 1.263741 1.281746 1.312269 1.329402 1.359074 1.388383 1.424831 1.443005 1.464416 1.477894 1.527812 1.585671 1.672286 1.705701 1.717167 1.781112 22.306993 22.413043 22.434802 22.481447 22.505654 22.528727 22.557971 22.570787 22.594603 22.600457 22.620918 22.630293 22.640277 22.665288 22.669599 22.678886 22.684258 22.709765 22.723928 22.784802 31.483506 31.499261 31.527246 41.551627 41.566102 41.569158 29.116462 29.117668 29.117806 22.045990 22.048708 22.045273 15.958591 15.956159 15.957034 15.958318 15.956425 15.956801 15.957400 15.958948 15.956509 15.953896 15.954869 15.954215 15.954465 15.954272 15.957359 15.958293 15.957381 15.958341 15.958397 15.954944 2.539958 2.061391 2.408986 2.340352 2.071486 1.549964 1.688808 1.645294 1.530464 1.631416 1.592492 1.582988 1.402374 1.536672 1.661514 1.641414 1.634008 1.425649 1.542410 1.382116 1.514927 1.530906 1.440921 1.303786 1.268725 1.410898 1.354132 1.541520 1.335896 1.361365 1.465031 1.165892 1.099619 1.333412 1.336778 1.300479 1.309110 1.079680 1.090010 1.239997 1.199218 1.330803 1.296704 1.320947 1.526342 1.347049 1.571416 1.385342 1.199782 1.791602 1.694180 1.357019 1.521593 1.584521 1.448410 1.345619 1.270950 1.442739 2.018287 1.511945 1.231349 1.289179 1.356355 1.848705 1.194624 2.125558 1.990008 1.976629 2.268926 2.076358 1.379592 1.713704 2.096715 2.100225 1.865023 1.443826 1.345218 1.691240 1.643883 1.534423 1.574535 1.230792 1.297178 1.270104 0.991167 1.159638 1.204383 1.400167 1.233206 1.402075 1.245269 1.096401 1.389375 1.415632 1.465891 1.541268 1.494445 1.348980 1.854553 1.211334 1.419815 1.263000 1.368029 1.562823 1.373221 1.611582 1.569914 1.377499 1.520294 1.245839 1.521176 1.396236 1.385736 1.492600 1.460071 1.390114 1.297046 1.120268 1.691236 1.549242 1.522522 1.573556 1.319661 1.476490 1.569271 1.768478 1.653928 1.412947 1.532647 1.450463 1.989747 1.508957 1.405788 1.367553 1.505856 1.739301 1.838025 1.678247 1.801878 1.714047 1.778858 1.686785 1.692096 2.077528 1.682471 1.821113 1.525763 1.995714 1.641506 1.831782 1.923045 2.211279 2.082932 1.783319 2.127643 1.967810 2.137568 1.864877 2.135296 2.189412 2.230745 2.293038 2.719036 2.198783 2.217450 1.836700 2.272029 1.838406 2.368072 2.397199 2.326941 2.119311 2.113304 1.981199 2.634967 3.196322 1.992251 2.081723 2.073060 2.111528 2.404129 2.157298 2.701777 2.584988 2.206151 2.147278 2.361151 2.054186 2.110420 2.140643 2.070598 1.614648 2.004251 2.089761 2.375070 2.411974 2.447512 2.438149 2.589151 2.452080 2.664737 2.463545 2.607213 2.671068 2.641776 2.804733 2.650373 2.648300 2.827033 2.831993 2.838478 2.775634 2.883886 2.938240 2.918944 3.072127 2.838388 2.921080 2.939608 2.882340 3.043221 2.848008 2.912453 2.944525 2.633381 2.914559 2.908833 2.916485 2.733053 2.771011 2.900850 2.836422 2.633525 2.784591 2.879527 2.834213 2.760368 2.756091 2.796140 2.795169 2.666929 2.819924 2.750160 2.731791 2.789255 2.845338 2.759862 2.760264 2.881926 2.841658 2.880691 2.927142 3.183738 3.154554 3.194851 3.037578 3.693565 3.888865 3.903950 5.169282 4.879552 5.361614 57.409047 57.406062 57.412491 57.417695 57.391366 57.413976 57.409422 57.408459 57.413635 57.412512 57.397131 57.394758 57.396047 57.369728 57.380669 57.381868 57.387669 57.392452 57.397883 57.382717 80.091244 80.052413 80.071179 105.841666 105.844709 105.844056 1.160999063444D+03 PT17598.300S 2018-04-13T00:06:50.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13241 0.85927 0.96996 0.82855 1.23238 1.12145 1.06713 0.35878 0.27519 0.36604 1.13243 0.85926 0.96930 0.83972 1.06349 1.17792 1.17452 0.38295 0.31860 0.32407 1.13228 0.85938 0.94385 0.89067 1.03550 1.27627 1.13948 0.22010 0.45162 0.30650 1.15925 0.83099 0.82184 0.72139 0.95318 0.97443 1.13468 0.11037 0.08442 0.39093 1.15949 0.83067 0.84466 0.75254 1.15911 0.92573 0.90133 0.41541 0.12638 0.04582 1.15955 0.83066 0.85409 0.81184 1.04179 1.06038 0.87755 0.27373 0.27631 0.07696 1.17430 0.81398 0.72093 0.61671 0.87786 0.87262 0.87990 0.07024 0.09111 0.11933 1.17436 0.81394 0.72747 0.64546 0.87954 0.82314 0.89744 0.15236 0.07101 0.17982 1.17431 0.81415 0.72930 0.67484 0.81949 0.86536 0.94975 0.07960 0.12218 0.19087 1.17435 0.81387 0.72653 0.69782 0.90200 0.78327 0.91317 0.09150 0.09919 0.15893 1.17437 0.81411 0.73045 0.57357 0.76547 0.93203 0.88702 -0.02569 0.09806 0.02767 1.17449 0.81400 0.79115 0.21894 0.90804 0.84056 0.76613 0.06686 0.08850 0.16051 1.17427 0.81420 0.72300 0.63224 0.87573 0.88307 0.91135 0.08713 0.13700 0.20696 1.17427 0.81420 0.72368 0.62613 0.88327 0.92550 0.86147 0.09910 0.22629 0.09639 1.17432 0.81390 0.75323 0.36865 0.89479 0.82143 0.89872 -0.15401 0.08410 -0.25012 1.17428 0.81424 0.72253 0.62203 0.86896 0.92121 0.87449 0.10875 0.20522 0.08828 1.17428 0.81424 0.72226 0.62440 0.86294 0.89027 0.91195 0.08472 0.14114 0.17624 1.17428 0.81428 0.72348 0.61805 0.91383 0.88663 0.86327 0.17602 0.15205 0.07704 1.17459 0.81403 0.80378 0.21997 0.72992 0.91418 0.83600 0.14297 0.03688 0.04898 1.17437 0.81398 0.75321 0.54927 0.91875 0.79434 0.91332 0.10988 0.21211 0.18982 1.17433 0.81393 0.74857 0.55295 0.91585 0.81079 0.91016 0.07831 0.25105 0.13703 1.17414 0.81430 0.72610 0.70950 0.93193 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-2344.3006 -548.4968 -17.2199 98.7540 -47.6016 0 -1166.7300081 4.296E-9 9.495E-6 12.72259,-6.2701405,-6.4524496,-9.1249627,-16.4191531,-5.9098599 C01 [X(C20H27N3O3)] -0.5248368 -1.0507467 1.4018516 @ -0.000011234 -0.000019539 -0.000014884 -0.000002002 -0.000008736 -0.000007846 0.000025202 -0.000011591 0.000009551 0.000001007 -0.000003753 0.000006992 -0.000013541 0.000053952 -0.000000616 -0.000001843 -0.000002269 -0.000010071 0.000005571 0.000002426 -0.000021360 -0.000003270 0.000002180 -0.000000090 -0.000020614 -0.000005898 0.000003797 0.000003832 -0.000054540 0.000019559 0.000012360 -0.000002883 -0.000003771 0.000014358 0.000032762 0.000007976 -0.000005536 0.000005789 -0.000000913 0.000001503 -0.000000677 -0.000001956 0.000002257 0.000011850 0.000005684 0.000002440 0.000002804 -0.000004156 -0.000004496 0.000003406 -0.000002986 -0.000000691 0.000000763 0.000002743 0.000006748 -0.000012566 0.000012325 -0.000000009 -0.000003098 0.000001795 0.000001952 -0.000004649 0.000002414 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-0.000004240 -0.000001527 -0.000002802 0.000004007 0.000001266 0.000001042 0.000003170 0.000000543 0.000000090 0.000005380 0.000001664 0.000000726 0.000005377 0.000002620 -0.000000019 0.000003437 330.2322999999998 AuxInfo=1/0/N:22,26,18,16,17,13,14,20,21,23,24,9,19,15,11,25,7,8,10,12,6,4,5,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.3,20.3,24.1,25.1/rA:53O1O1ONNNCCCCCC3CCC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s4s7;s5s7;s4;s1s4s8;s11;s11;s10;s13;s14;s16s17;s2s5;s15;s15;s19;s20;s21;s3s23s24;s3;s7;s8;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s20;s21;s22;s22;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000289942 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H27N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.2322999999998 0 1 AuxInfo=1/0/N:22,26,18,16,17,13,14,20,21,23,24,9,19,15,11,25,7,8,10,12,6,4,5,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.3,20.3,24.1,25.1/rA:53O1O1ONNNCCCCCC3CCC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s4s7;s5s7;s4;s1s4s8;s11;s11;s10;s13;s14;s16s17;s2s5;s15;s15;s19;s20;s21;s3s23s24;s3;s7;s8;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s20;s21;s22;s22;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19438.inp" -scrdir="/scratch/" chk=000289942-Freq.chk nprocshared=4 mem=3GB #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 000289942 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000298 0.000077 0.135637 0.023808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.531178e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2371.9429315258 314 732 314 96 96 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 53 53 53 1.00e+00 60 F C20H27N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.2322999999998 AuxInfo=1/0/N:22,26,18,16,17,13,14,20,21,23,24,9,19,15,11,25,7,8,10,12,6,4,5,2,1,3/E:(4,5)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.3,11.3,13.3,14.3,16.3,20.3,24.1,25.1/rA:53O1O1ONNNCCCCCC3CCC3CCCC3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s6s7;s4s7;s5s7;s4;s1s4s8;s11;s11;s10;s13;s14;s16s17;s2s5;s15;s15;s19;s20;s21;s3s23s24;s3;s7;s8;s9;s9;s10;s11;s6;s13;s13;s14;s14;s16;s16;s17;s17;s18;s18;s20;s21;s22;s22;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4433516 0.0891401 0.0845035 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 112255 LenC2= 18076 LenP2D= 55455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.01D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 289 292 292 292 293 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1166.21119317202 -1165.95746417083 0.253729001191 -1166.51065778391 -0.553193613083 -1166.62003137400 -0.109373590088 -1166.71983269094 -0.099801316939 -1166.72845643273 -0.008623741788 -1166.72978893785 -0.001332505129 -1166.73000214068 -0.000213202821 -1166.73005145493 -0.000049314257 -1166.72996242245 0.000089032485 -1166.72996570884 -0.000003286394 -1166.72996427338 0.000001435465 -1166.72997031464 -0.000006041264 -1166.72997082345 -0.000000508808 -1166.72997083644 -0.000000012995 -1166.72997083692 -0.000000000481 -1166.72997083704 -0.000000000114 -1166.72997083706 -0.000000000018 -1166.72997084 18 1.160999133045e+03 -7.462479186943e+03 2.762807151536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 402653184 MDV= 402449999 LenX= 402449999 LenY= 402350962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652336 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 3.87D+02 7.58D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.33D+02 2.44D+00. 159 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 4.87D-01 6.15D-02. 159 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 2.31D-04 1.03D-03. 96 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 2.78D-08 1.07D-05. 6 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.73D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 1.68D-15 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 741 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.194 17.304 210.164 -1.439 -17.185 199.435 455.676 27.364 366.947 7.438 -71.094 423.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11635.100S 2018-04-13T00:55:40.000+02:00 -18.79912 -18.72794 -18.72736 -14.05176 -14.03918 -14.03141 -9.99679 -9.99045 -9.97181 -9.95725 -9.95308 -9.95190 -9.94554 -9.93618 -9.93202 -9.91852 -9.91797 -9.91577 -9.91068 -9.90894 -9.89863 -9.89563 -9.89400 -9.89290 -9.89244 -9.88698 -0.97482 -0.95746 -0.94156 -0.91242 -0.86589 -0.78848 -0.76743 -0.75738 -0.73768 -0.69958 -0.68791 -0.67596 -0.67250 -0.65934 -0.65079 -0.64068 -0.60753 -0.57219 -0.55937 -0.55171 -0.54848 -0.53568 -0.51963 -0.49991 -0.49366 -0.48603 -0.47396 -0.45385 -0.44746 -0.44006 -0.42310 -0.41910 -0.41710 -0.41534 -0.40827 -0.40626 -0.39877 -0.39343 -0.39089 -0.38622 -0.38248 -0.37705 -0.36782 -0.36074 -0.35320 -0.34987 -0.34224 -0.34139 -0.33670 -0.33300 -0.33170 -0.32980 -0.32343 -0.31465 -0.31200 -0.30314 -0.30032 -0.29938 -0.28569 -0.28242 -0.27997 -0.27392 -0.26763 -0.24250 -0.23554 -0.20853 -0.20454 -0.20251 -0.19561 -0.18490 -0.04796 -0.03884 -0.02838 -0.01696 0.03701 0.05350 0.06046 0.06699 0.07022 0.07839 0.07895 0.08517 0.08616 0.09297 0.09901 0.10036 0.10655 0.11071 0.11671 0.11922 0.12525 0.13040 0.13162 0.13778 0.13911 0.14446 0.15191 0.15804 0.15920 0.16183 0.16279 0.16569 0.16855 0.17490 0.17888 0.17979 0.18605 0.18714 0.19234 0.19523 0.19845 0.20133 0.20286 0.20603 0.20916 0.21243 0.21900 0.22507 0.22710 0.22833 0.23315 0.23960 0.24709 0.25295 0.25449 0.26131 0.26835 0.27577 0.28295 0.28437 0.28820 0.29120 0.29467 0.29854 0.30324 0.30793 0.31397 0.31665 0.31877 0.32734 0.33493 0.33941 0.34365 0.35141 0.35624 0.35843 0.36222 0.36727 0.37339 0.37653 0.38110 0.38659 0.39564 0.39853 0.40490 0.41375 0.41413 0.42032 0.42513 0.42657 0.42802 0.43431 0.44304 0.44733 0.45107 0.45842 0.46284 0.47037 0.47513 0.48076 0.48877 0.50000 0.50268 0.50869 0.51403 0.52282 0.53328 0.55567 0.56166 0.56887 0.58417 0.59751 0.61317 0.61983 0.62498 0.64247 0.64523 0.65151 0.66119 0.67759 0.68688 0.69846 0.71041 0.71643 0.73028 0.74709 0.76476 0.76927 0.77555 0.78114 0.78645 0.80999 0.82709 0.83730 0.84737 0.85512 0.86830 0.87928 0.88828 0.90124 0.90845 0.91750 0.92244 0.93392 0.94814 0.95849 0.96157 0.97885 0.98636 0.99864 1.00985 1.02150 1.03183 1.03693 1.04117 1.04365 1.05728 1.06221 1.07362 1.07756 1.08992 1.10452 1.11204 1.11640 1.12131 1.13758 1.13789 1.16193 1.17818 1.18649 1.19449 1.19824 1.21417 1.21691 1.23004 1.24705 1.26373 1.28175 1.31224 1.32940 1.35909 1.38838 1.42480 1.44300 1.46439 1.47790 1.52779 1.58565 1.67229 1.70567 1.71716 1.78111 22.30700 22.41305 22.43479 22.48144 22.50566 22.52873 22.55797 22.57079 22.59460 22.60046 22.62092 22.63029 22.64026 22.66528 22.66960 22.67888 22.68426 22.70977 22.72393 22.78480 31.48351 31.49926 31.52723 41.55163 41.56610 41.56915 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O N N N 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 -0.252895 -0.293250 -0.261924 -0.164987 -0.156893 -0.245754 -0.269147 -0.342503 -0.426803 -0.321020 0.026814 0.180532 -0.440698 -0.427371 0.537057 -0.394797 -0.394170 -0.392680 0.251064 -0.398234 -0.391378 -0.768572 -0.363797 -0.389219 0.322218 -0.537398 0.282640 0.265310 0.230813 0.247394 0.289976 0.248985 0.294646 0.192907 0.212802 0.223394 0.194497 0.200663 0.201134 0.201290 0.203706 0.203837 0.190529 0.262539 0.232124 0.238928 0.241459 0.273006 0.253197 0.240135 0.220791 0.247788 0.221315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N C C C C C C C C C C C C C C C C C C C C -0.252895 -0.293250 -0.261924 -0.164987 -0.156893 0.048892 0.013493 -0.077194 0.051403 -0.031044 0.275800 0.180532 -0.034989 -0.009480 0.537057 0.007000 0.010826 0.001686 0.251064 -0.135696 -0.159254 -0.015178 -0.110600 -0.149084 0.322218 0.152496 0.00000 -6.52802676e-01 -1.69411573e+00 -2.21180272e-01 3.19193701e+02 1.73037511e+01 2.10163813e+02 -1.43878469e+00 -1.71852169e+01 1.99434568e+02 -7.1542 0.0005 0.0008 0.0010 1.1964 4.9418 17.0255 20.4491 27.5839 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1664 20.4284 27.2713 30.7853 35.2935 52.6613 74.5110 80.8481 89.8187 102.1180 109.3582 128.7939 154.1287 176.4851 189.6405 211.6735 217.3582 234.6110 238.0343 259.8941 280.8996 315.7150 321.8484 335.4155 357.5563 380.3616 414.4603 429.2939 437.5702 447.2995 464.1542 482.3548 496.9848 526.3992 539.6033 552.1615 572.1978 605.5610 617.6678 633.0489 676.9789 690.9809 729.8700 733.7258 758.4571 768.4797 785.5119 791.8147 801.5207 820.6988 833.9867 844.5089 860.6467 868.1732 877.2093 889.5411 896.2929 919.8912 930.8521 947.4827 960.5909 978.6138 980.8996 989.4163 998.6200 1005.3269 1034.9607 1040.2751 1044.5051 1046.5883 1058.7754 1063.4454 1074.4110 1076.1100 1109.9827 1111.5585 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