Gaussian 09 GINC-KIMIK2105 CBGUSER 000004891 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:16,11,12,23,22,21,8,9,20,17,14,7,15,19,6,13,5,18,10,4,3,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,14.3,16.3,18.3,19.3,22.1,23.1/rA:47O1O1NNCCCCCC3CCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4s5;s6;s6;s1s4s6;s8;s9;s5;s3;s4;s11s12;s14;s2s3s15;s13s17;s13;s19;s20;s21s22;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15039.inp" -scrdir="/scratch/" chk=000004891.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000004891 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 19 20 20 21 21 22 22 23 10 18 5 14 18 7 10 15 7 13 24 8 9 10 25 26 27 11 28 29 12 30 31 16 32 33 16 34 35 19 20 17 36 37 18 38 39 40 41 19 42 43 21 22 44 23 45 23 46 47 1.2332 1.2311 1.4699 1.459 1.3945 1.4672 1.3987 1.4604 1.532 1.5186 1.099 1.5303 1.5303 1.4998 1.0942 1.0979 1.0911 1.5264 1.0938 1.0986 1.5264 1.098 1.0971 1.5258 1.0959 1.097 1.5256 1.097 1.0959 1.4064 1.4039 1.5217 1.0972 1.0951 1.5173 1.0956 1.0945 1.0958 1.097 1.5039 1.0959 1.0968 1.4014 1.395 1.0873 1.3938 1.087 1.392 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 14 7 7 10 3 3 3 7 7 13 8 8 8 9 9 10 4 4 4 5 5 26 6 6 6 11 11 28 6 6 6 12 12 30 1 1 4 8 8 8 16 16 32 9 9 9 16 16 34 5 5 19 3 3 3 17 17 36 4 4 4 18 18 38 11 11 11 12 12 40 14 14 14 19 19 42 2 2 3 13 13 17 13 13 22 19 19 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 18 18 10 15 15 7 13 24 13 24 24 9 10 25 10 25 25 5 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 4 6 6 16 32 33 32 33 33 16 34 35 34 35 35 19 20 20 17 36 37 36 37 37 18 38 39 38 39 39 12 40 41 40 41 41 19 42 43 42 43 43 3 15 15 17 21 21 22 44 44 23 45 45 23 46 46 22 47 47 118.9693 119.5314 120.7068 122.9438 117.8864 119.1546 108.3253 114.5931 105.4424 110.9301 109.6417 107.703 111.4625 109.9261 108.9454 109.9314 105.7585 110.7483 112.7709 106.7415 109.7627 109.3871 110.3182 107.6739 111.6859 112.0572 109.4067 109.1577 108.8171 105.4874 111.692 110.6623 110.0916 108.3067 109.5254 106.4056 124.2859 119.5497 116.1639 111.6503 109.647 109.4026 109.5696 109.5073 106.9482 111.6568 109.4153 109.6592 109.4363 109.6571 106.8975 121.1635 119.862 118.9744 110.9759 107.0735 110.1206 111.0919 110.0543 107.423 112.2712 107.9451 110.3752 108.9648 108.8508 108.3462 111.5735 109.6651 109.4269 109.6717 109.4372 106.954 110.2159 109.0066 110.4384 110.5362 108.5637 108.054 124.7585 120.5629 114.3097 119.838 119.9368 120.207 120.6985 120.3159 118.9851 120.3765 120.3719 119.2504 120.026 119.956 120.0175 119.9604 119.9999 120.0395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 18 18 18 5 5 5 18 18 18 5 5 14 14 10 10 10 15 15 15 7 7 15 15 7 7 7 10 10 10 3 3 3 13 13 13 24 24 24 3 3 7 7 24 24 9 9 9 10 10 10 25 25 25 8 8 8 10 10 10 25 25 25 8 8 9 9 25 25 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 5 5 20 20 5 5 19 19 3 3 3 36 36 36 37 37 37 4 4 38 38 39 39 14 14 42 42 43 43 13 13 17 17 13 13 44 44 19 19 45 45 20 20 46 46 3 3 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 5 5 14 14 14 14 14 14 18 18 18 18 7 7 7 7 7 7 10 10 10 10 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 13 24 7 13 24 17 36 37 17 36 37 2 15 2 15 5 26 27 5 26 27 1 6 1 6 18 38 39 18 38 39 4 26 27 4 26 27 4 26 27 19 20 19 20 19 20 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 1 4 1 4 1 4 16 32 33 16 32 33 16 32 33 16 34 35 16 34 35 16 34 35 12 40 41 12 40 41 12 40 41 11 40 41 11 40 41 11 40 41 17 21 17 21 22 44 22 44 19 42 43 19 42 43 19 42 43 2 3 2 3 2 3 13 21 13 21 13 21 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 -140.043 -15.6098 102.6441 50.0768 174.51 -67.2362 48.9397 -72.4545 171.0514 -141.3025 97.3033 -19.1908 167.7238 -5.3057 -1.977 -175.0065 -173.7139 66.1399 -50.2805 4.8559 -115.2903 128.2893 178.5567 -1.185 0.0042 -179.7375 40.375 -79.7427 162.0138 -140.9993 98.8829 -19.3606 -48.5095 70.1038 -171.6342 -175.097 -56.4837 61.7783 66.0749 -175.3117 -57.0498 -10.3218 169.7873 112.7203 -67.1705 -127.2893 52.8198 54.031 176.8634 -66.5075 176.1813 -60.9862 55.6429 -62.2956 60.5368 177.1659 -54.0199 66.7301 -175.9245 -176.1672 -55.4173 61.9281 64.237 -175.013 -57.6676 -91.53 88.2247 31.5249 -148.7205 148.0309 -32.2145 -54.3739 -175.9994 67.0061 -178.8444 59.5301 -57.4644 66.5086 -55.1169 -172.1115 54.3557 -66.9478 176.1045 -67.7581 170.9384 53.9908 176.5859 55.2824 -61.6653 54.5417 176.2575 -66.7164 176.2119 -62.0722 54.9538 -66.7776 54.9383 171.9643 -54.5307 -176.2428 66.7213 66.7606 -54.9515 -171.9873 -176.2808 62.0071 -55.0287 0.5722 -177.8769 -179.536 2.0149 178.6459 -1.0957 -1.2474 179.011 -55.4408 -176.9226 64.5116 63.5643 -57.9175 -176.4834 -177.591 60.9272 -57.6387 145.745 -40.9042 -94.7309 78.6199 23.2394 -163.4098 32.1868 -149.3684 152.7543 -28.8008 -88.8921 89.5528 -1.5452 178.8605 -179.9885 0.4172 -0.0149 -179.7485 179.7301 -0.0035 0.2674 -179.5963 179.8662 0.0025 0.5143 -179.622 -179.7522 0.1114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15145 LenP2D= 47576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.50D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00350 0.00576 0.00599 0.00691 0.00805 0.00820 0.00886 0.00972 0.01073 0.01349 0.01428 0.01611 0.01928 0.02008 0.02036 0.02089 0.02116 0.02120 0.02169 0.02175 0.02182 0.02634 0.03485 0.03708 0.03887 0.03911 0.04002 0.04125 0.04248 0.04365 0.04535 0.04818 0.04889 0.04909 0.05214 0.05309 0.05418 0.05565 0.05614 0.05619 0.05930 0.06044 0.06245 0.06373 0.06512 0.06725 0.08001 0.08086 0.08153 0.08174 0.08202 0.08421 0.08497 0.08593 0.08959 0.09031 0.09201 0.09489 0.10208 0.11611 0.11868 0.12071 0.12124 0.14162 0.15887 0.15976 0.15989 0.15998 0.16006 0.16460 0.17112 0.18549 0.19791 0.21043 0.21542 0.21999 0.22408 0.22586 0.23272 0.24451 0.24710 0.24969 0.26127 0.26893 0.27931 0.28107 0.28376 0.28500 0.29247 0.29460 0.29608 0.29765 0.30068 0.30851 0.31542 0.33009 0.33777 0.33837 0.33873 0.33939 0.33971 0.33990 0.34009 0.34021 0.34029 0.34042 0.34096 0.34102 0.34145 0.34147 0.34197 0.34218 0.34261 0.34339 0.34410 0.34624 0.35089 0.35148 0.35217 0.35270 0.35481 0.35613 0.36722 0.39952 0.40518 0.41651 0.44584 0.44812 0.45991 0.46123 0.46643 0.47199 0.81093 0.90366 RFO step: Lambda=-7.34324985D-08. 1 2 0.00070546 0.00000076 0.00000555 0.00000554 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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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2.12620 2.06759 2.08886 1.91592 1.92076 1.85822 1.91780 1.96252 1.88757 1.99488 1.92814 1.89923 1.89431 1.88906 1.85255 1.93707 1.92191 1.90532 1.92612 1.90558 1.86631 1.91721 1.91691 1.90104 1.92377 1.93598 1.86824 2.14777 2.11814 2.01656 2.08353 2.07732 2.12151 2.10966 2.08640 2.08707 2.11417 2.07755 2.09143 2.08724 2.09633 2.09957 2.08891 2.09667 2.09748 -2.34793 -0.22383 1.89269 0.83850 2.96260 -1.20406 0.85887 -1.25401 2.98749 -2.32780 1.84251 -0.19918 3.08188 -0.01918 -0.01494 -3.11600 -2.76577 1.42013 -0.67683 0.39284 -1.70444 2.48178 3.06623 -0.07557 -0.09211 3.04927 0.41591 -1.72638 2.52954 -2.70990 1.43101 -0.59626 -1.00263 1.13322 -3.10655 3.12184 -1.02550 1.01792 1.05973 -3.08760 -1.04418 -0.27892 2.89794 1.83035 -1.27598 -2.40234 0.77452 0.96004 3.10268 -1.14734 3.07119 -1.06936 0.96381 -1.10057 1.04207 3.07524 -0.96224 1.16199 -3.09974 -3.07781 -0.95358 1.06787 1.10253 -3.05642 -1.03497 -1.41591 1.72590 0.70439 -2.43699 2.77929 -0.36209 -0.96964 -3.10632 1.13791 -3.11526 1.03125 -1.00771 1.12003 -1.01664 -3.05560 0.97555 -1.13511 3.10926 -1.12520 3.04732 1.00851 3.10599 0.99533 -1.04349 0.96730 3.10536 -1.13390 3.09667 -1.04845 0.99547 -1.14362 0.99444 3.03836 -0.96971 -3.10533 1.13134 1.14679 -0.98883 -3.03535 -3.09753 1.05004 -0.99648 0.09247 -3.09221 -3.08481 0.01370 3.08772 -0.06488 -0.01938 3.11120 -0.98373 -3.10239 1.13991 1.13094 -0.98772 -3.02861 -3.04885 1.11567 -0.92522 2.54626 -0.63512 -1.57638 1.52543 0.42701 -2.75437 0.54685 -2.55054 2.66139 -0.43599 -1.55577 1.63003 0.00375 -3.12861 3.10129 -0.03108 0.00735 3.13847 -3.12323 0.00789 -0.01578 -3.14098 3.11651 -0.00869 0.01016 3.13535 -3.12094 0.00425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.006021 0.000705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.125184e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 19 20 20 21 21 22 22 23 10 18 5 14 18 7 10 15 7 13 24 8 9 10 25 26 27 11 28 29 12 30 31 16 32 33 16 34 35 19 20 17 36 37 18 38 39 40 41 19 42 43 21 22 44 23 45 23 46 47 1.2729 1.2681 1.4835 1.477 1.389 1.4773 1.3963 1.4853 1.5536 1.528 1.1125 1.5596 1.5531 1.5365 1.1084 1.1096 1.1032 1.5471 1.1093 1.1079 1.5452 1.1058 1.1071 1.5471 1.1074 1.1103 1.5468 1.1104 1.1071 1.421 1.4168 1.5402 1.1085 1.1024 1.5319 1.1109 1.101 1.1072 1.1094 1.5211 1.1055 1.1081 1.4166 1.4101 1.0977 1.4111 1.0968 1.4148 1.0952 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 14 7 7 10 3 3 3 7 7 13 8 8 8 9 9 10 4 4 4 5 5 26 6 6 6 11 11 28 6 6 6 12 12 30 1 1 4 8 8 8 16 16 32 9 9 9 16 16 34 5 5 19 3 3 3 17 17 36 4 4 4 18 18 38 11 11 11 12 12 40 14 14 14 19 19 42 2 2 3 13 13 17 13 13 22 19 19 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 18 18 10 15 15 7 13 24 13 24 24 9 10 25 10 25 25 5 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 4 6 6 16 32 33 32 33 33 16 34 35 34 35 35 19 20 20 17 36 37 36 37 37 18 38 39 38 39 39 12 40 41 40 41 41 19 42 43 42 43 43 3 15 15 17 21 21 22 44 44 23 45 45 23 46 46 22 47 47 120.2439 119.5939 120.1139 124.2654 118.7095 117.0192 108.2138 112.9702 109.4232 109.7229 107.6608 108.7152 110.3953 109.9781 108.3845 109.5069 107.9761 110.5716 110.173 111.7691 110.016 108.0571 108.6036 108.1328 111.5464 110.418 108.0522 110.0995 109.7664 106.8226 111.5738 108.1576 109.5957 110.478 110.3046 106.5826 120.2793 121.1911 118.5296 111.3868 109.626 109.4446 110.3542 109.1158 106.7991 111.4437 109.6808 109.608 109.1094 110.1941 106.6864 121.827 118.4599 119.6827 109.7752 110.0501 106.4655 109.8783 112.4429 108.1575 114.2862 110.478 108.8235 108.5232 108.2454 106.1495 110.9825 110.1183 109.1671 110.3596 109.1818 106.9327 109.8398 109.8381 108.9196 110.2249 110.9235 107.0445 123.0562 121.3696 115.5321 119.3769 119.0203 121.5552 120.8756 119.5434 119.578 121.1351 119.0331 119.8296 119.5892 120.1093 120.2987 119.685 120.1281 120.1801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 18 18 18 5 5 5 18 18 18 5 5 14 14 10 10 10 15 15 15 7 7 15 15 7 7 7 10 10 10 3 3 3 13 13 13 24 24 24 3 3 7 7 24 24 9 9 9 10 10 10 25 25 25 8 8 8 10 10 10 25 25 25 8 8 9 9 25 25 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 5 5 20 20 5 5 19 19 3 3 3 36 36 36 37 37 37 4 4 38 38 39 39 14 14 42 42 43 43 13 13 17 17 13 13 44 44 19 19 45 45 20 20 46 3 3 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 5 5 5 14 14 14 14 14 14 18 18 18 18 7 7 7 7 7 7 10 10 10 10 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 13 24 7 13 24 17 36 37 17 36 37 2 15 2 15 5 26 27 5 26 27 1 6 1 6 18 38 39 18 38 39 4 26 27 4 26 27 4 26 27 19 20 19 20 19 20 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 1 4 1 4 1 4 16 32 33 16 32 33 16 32 33 16 34 35 16 34 35 16 34 35 12 40 41 12 40 41 12 40 41 11 40 41 11 40 41 11 40 41 17 21 17 21 22 44 22 44 19 42 43 19 42 43 19 42 43 2 3 2 3 2 3 13 21 13 21 13 21 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 -134.5326 -12.8415 108.4227 47.9906 169.6818 -69.054 49.2332 -71.8218 171.1912 -133.3033 105.6417 -11.3453 176.6545 -1.01 -0.8256 -178.4901 -158.3895 81.4584 -38.6832 22.5193 -97.6328 142.2256 175.6015 -4.4127 -5.2933 174.6926 23.8634 -98.8579 144.9753 -155.2935 81.9852 -34.1817 -57.4545 64.9132 -178.0133 178.8757 -58.7566 58.3168 60.7205 -176.9118 -59.8384 -15.9724 166.0416 104.8644 -73.1216 -137.6367 44.3774 55.0173 177.7842 -65.7204 175.9632 -61.2699 55.2255 -63.0522 59.7147 176.2102 -55.1496 66.5587 -177.6195 -176.376 -54.6677 61.1542 63.17 -175.1217 -59.2998 -81.0616 98.9527 40.4166 -139.5691 159.2765 -20.7093 -55.5582 -177.9861 65.1874 -178.5071 59.065 -57.7615 64.1719 -58.256 -175.0826 55.9117 -65.0206 178.1626 -64.4444 174.6232 57.8065 177.974 57.0416 -59.7751 55.4171 177.9182 -64.9714 177.4246 -60.0743 57.0361 -65.5211 56.9801 174.0904 -55.5664 -177.9276 64.8134 65.6995 -56.6617 -173.9207 -177.4788 60.16 -57.0991 5.2937 -177.1749 -176.7444 0.787 176.9202 -3.7154 -1.1101 178.2542 -56.3796 -177.7705 65.2892 64.7787 -56.6122 -173.5525 -174.699 63.9101 -53.0302 145.8175 -36.475 -90.4052 87.3022 24.3865 -157.906 31.3374 -146.1293 152.4962 -24.9705 -89.1258 93.4075 0.2119 -179.2542 177.6874 -1.7787 0.4194 179.8228 -178.9447 0.4586 -0.9025 -179.9605 178.5594 -0.4986 0.583 179.6404 -178.8192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 AuxInfo=1/0/N:16,11,12,23,22,21,8,9,20,17,14,7,15,19,6,13,5,18,10,4,3,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,14.3,16.3,18.3,19.3,22.1,23.1/rA:47O1O1NNCCCCCC3CCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4s5;s6;s6;s1s4s6;s8;s9;s5;s3;s4;s11s12;s14;s2s3s15;s13s17;s13;s19;s20;s21s22;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.799361 0.000000 4.935417 2.327620 0.000000 2.328270 3.548380 2.800056 0.000000 4.821206 3.625506 1.469924 2.497982 0.000000 2.365316 5.846394 5.013478 2.460889 4.379176 0.000000 3.663718 4.088471 2.433904 1.467227 1.532032 2.860404 0.000000 3.196543 6.781226 5.741119 3.239402 4.800807 1.530321 3.413015 0.000000 2.739448 6.736074 6.222611 3.700413 5.774791 1.530271 4.262290 2.529291 0.000000 1.233245 4.579042 4.159433 1.398746 3.824534 1.499810 2.518207 2.481079 2.481117 0.000000 4.527016 8.143842 6.928955 4.607489 5.889400 2.529424 4.507981 1.526377 2.951644 3.844394 0.000000 4.217462 8.106530 7.332148 4.941881 6.705530 2.529509 5.179492 2.951663 1.526420 3.844503 2.523382 0.000000 6.132746 4.840797 2.514908 3.827288 1.518592 5.233285 2.513056 5.530455 6.612213 5.025842 6.325561 7.288407 0.000000 6.324603 2.852026 1.458970 4.229729 2.523228 6.328903 3.695475 7.089892 7.482575 5.558910 8.182339 8.524294 2.833534 0.000000 2.816621 2.391105 2.447181 1.460407 2.748343 3.814936 2.507979 4.526494 4.889633 2.465682 5.973220 6.252377 4.257043 3.818595 0.000000 4.729188 8.799872 7.844676 5.368891 6.986349 2.954970 5.502355 2.525153 2.525139 4.319193 1.525805 1.525626 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4.271531 2.715118 5.090169 3.132625 4.879604 6.603879 5.092723 5.577908 7.129560 2.178539 4.833996 5.056870 6.983771 4.716357 5.149882 3.446421 1.097718 3.907433 2.172882 3.434935 2.529874 4.597838 3.744841 2.550162 3.902995 5.623575 7.209178 6.996581 5.825818 5.137654 6.854086 8.225407 4.836230 5.884378 5.055585 6.099830 7.599316 7.588053 5.533056 5.187032 0.000000 9.172138 6.833894 4.926073 6.879562 4.745667 8.187116 5.552346 8.774675 9.342632 8.058182 9.348398 9.879067 3.436129 4.132127 7.215455 10.368935 2.765785 6.239406 2.172049 3.906542 1.096784 3.437337 2.175715 5.486312 7.295986 5.155693 5.815623 8.150216 9.676865 10.203194 9.154778 9.951927 8.610160 9.209410 10.794037 4.250792 4.876364 7.711117 8.072911 10.877202 11.202362 2.479703 3.232104 5.003985 0.000000 8.497820 8.265864 5.932625 6.525478 4.706639 7.050699 5.175122 6.826325 8.437180 7.331134 7.093628 8.649023 3.449355 6.120960 7.346583 8.471186 5.459364 7.165081 3.939436 2.176516 3.438467 1.095197 2.182766 4.795210 6.320813 5.381338 4.607141 5.929032 7.707263 9.202320 8.776194 7.257539 6.359435 8.123657 9.723097 6.027422 7.208189 7.457972 8.378299 8.831153 9.248260 5.928393 5.975521 2.501358 4.345644 0.000000 9.764940 8.459303 6.227805 7.562506 5.457462 8.385652 6.109629 8.560454 9.646032 8.562741 8.861366 9.908863 3.931216 5.859900 8.204267 10.058441 4.740578 7.589878 3.452524 3.436191 2.177811 2.181698 1.095442 5.911542 7.484000 5.935433 5.910349 7.801040 9.515120 10.526480 9.718114 9.236824 8.021370 9.212566 10.906301 5.806749 6.822304 8.527041 9.179696 10.406337 10.934476 4.781132 5.235643 4.342181 2.506499 2.518013 0.000000 0.3662647 0.1586392 0.1204713 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= 273 273 273 273 274 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 15044 LenP2D= 47048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.91D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 272 272 272 273 273 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -996.582033899052 -996.415054229421 0.166979669631 -996.893307699861 -0.478253470440 -996.921280982459 -0.027973282597 -997.065206949959 -0.143925967501 -997.074934373546 -0.009727423587 -997.075927658494 -0.000993284948 -997.076157049798 -0.000229391304 -997.076182099818 -0.000025050020 -997.076021135450 0.000160964367 -997.076020973296 0.000000162154 -997.076022103926 -0.000001130630 -997.076022765218 -0.000000661292 -997.076022797331 -0.000000032112 -997.076022802558 -0.000000005228 -997.076022802943 -0.000000000384 -997.076022803016 -0.000000000073 -997.076022803002 0.000000000014 -997.076022803 18 9.933797177676e+02 -6.238890147762e+03 2.289543322849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115439. IVT= 254388 IEndB= 254388 NGot= 2818572288 MDV= 2066315530 LenX= 2066315530 LenY= 2066237805 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29883149e+00 -2.60116483e+00 1.09953486e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021358236 0.047278425 0.011575130 0.018562554 0.042647692 -0.018524427 -0.004694075 0.006871572 -0.013962134 -0.010433008 0.005053566 0.003800891 -0.001984828 0.005353981 0.005318718 -0.002448590 -0.006577277 -0.008498040 -0.007912834 -0.001269096 -0.009050089 -0.005473857 -0.003919868 0.007145855 -0.009458098 0.001320357 -0.002001253 0.029510055 -0.028601381 -0.006973884 -0.000541709 -0.003127910 0.002225820 0.000055769 -0.000529122 -0.003173852 -0.000854610 0.005495762 -0.000691695 0.003255695 0.005560729 -0.000846789 -0.001865237 -0.004373585 -0.001117620 -0.002874177 -0.003792717 -0.001656686 0.000940842 -0.001471735 0.003362156 -0.006978571 -0.034555803 0.019725292 0.001683169 0.002926441 -0.008176320 -0.006737880 0.001953787 0.004678430 0.003929715 -0.000724133 -0.001409172 -0.005412844 -0.008379232 0.008284775 0.009051771 -0.008897593 -0.005638035 -0.004064805 -0.004259341 0.011116648 0.007729626 -0.006391207 -0.002585991 0.006944906 -0.006620177 -0.005929380 0.000332623 -0.008060530 0.005091588 0.008878675 -0.000481088 0.004255551 -0.004502395 0.005256741 0.002035583 -0.000006332 0.004828447 0.004256959 0.002459379 0.004516407 -0.004045304 -0.000767873 -0.004388463 0.006324779 0.005291347 -0.005042484 -0.004252549 0.004668868 -0.005449162 -0.005242652 -0.005271439 0.001253846 -0.004835566 0.010502950 -0.000484270 0.002881316 -0.004617202 0.006225873 0.000571994 0.002855657 0.005977664 0.010833846 -0.003377186 0.001095592 -0.000793404 -0.003862041 -0.006657755 -0.001332143 -0.005522094 0.003700448 0.004138018 0.005078244 -0.000302090 -0.003156077 -0.003072227 0.004205816 -0.006651658 -0.004723710 0.000734332 0.005039771 0.004233426 0.002521946 -0.004456548 -0.000951428 -0.005107318 0.003569480 0.003802015 -0.005316085 -0.001231331 0.047278425 0.009250420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.093109142094 -997.093377823634 -0.000268681540 -997.093370555559 0.000007268074 -997.093379915228 -0.000009359669 -997.093891699635 -0.000511784407 -997.093892927849 -0.000001228214 -997.093892288955 0.000000638893 -997.093893538382 -0.000001249427 -997.093893655235 -0.000000116853 -997.093893659855 -0.000000004620 -997.093893660464 -0.000000000609 -997.093893660507 -0.000000000043 -997.093893660520 -0.000000000013 -997.093893661 13 9.920497781806e+02 -6.184704984310e+03 2.263301234437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115439. IVT= 254388 IEndB= 254388 NGot= 2818572288 MDV= 2066315530 LenX= 2066315530 LenY= 2066237805 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.733685 -18.724929 -14.041261 -14.037221 -10.002454 -9.990597 -9.973668 -9.957156 -9.941350 -9.939856 -9.936009 -9.933006 -9.924237 -9.922400 -9.922065 -9.920440 -9.918682 -9.910233 -9.898007 -9.893410 -9.888578 -9.888233 -9.885655 -0.952341 -0.939760 -0.881842 -0.848937 -0.798894 -0.754448 -0.738799 -0.729783 -0.694098 -0.685414 -0.673853 -0.667087 -0.642447 -0.615222 -0.592106 -0.564162 -0.558781 -0.546390 -0.538126 -0.510447 -0.496740 -0.490257 -0.477238 -0.469262 -0.458563 -0.442136 -0.429611 -0.426256 -0.416647 -0.415238 -0.404721 -0.395381 -0.387848 -0.386070 -0.385293 -0.380447 -0.374486 -0.366828 -0.360505 -0.356684 -0.350853 -0.343205 -0.337036 -0.333681 -0.331192 -0.324872 -0.320412 -0.309971 -0.304587 -0.303081 -0.298476 -0.293735 -0.273223 -0.266732 -0.257992 -0.242596 -0.235316 -0.214304 -0.212936 -0.198718 -0.193479 -0.059094 -0.052649 -0.028951 -0.021891 0.059432 0.061829 0.069051 0.075088 0.078277 0.088157 0.092194 0.094808 0.100133 0.103628 0.109274 0.113610 0.118659 0.121213 0.124507 0.126467 0.133511 0.135766 0.139914 0.145938 0.150046 0.157462 0.159212 0.164012 0.170161 0.175073 0.178164 0.181753 0.183580 0.187905 0.193981 0.194981 0.197094 0.200386 0.203259 0.208052 0.210974 0.216329 0.221890 0.225438 0.229147 0.232418 0.240753 0.241523 0.246664 0.257859 0.268008 0.271801 0.275449 0.280404 0.293458 0.294786 0.301692 0.304764 0.309095 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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 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.279432 -0.266994 -0.178472 -0.151478 -0.195448 -0.137478 -0.420977 -0.437274 -0.449938 0.188105 -0.390406 -0.398679 0.337082 -0.411875 -0.463655 -0.386885 -0.570356 0.174044 0.299250 -0.406872 -0.419029 -0.256103 -0.235709 0.245444 0.220803 0.242389 0.243952 0.187882 0.228707 0.237424 0.204485 0.202069 0.187596 0.187912 0.203921 0.233705 0.276551 0.248190 0.297940 0.199715 0.196452 0.228788 0.238751 0.239122 0.240942 0.232901 0.232937 0.00000 1.23749924e+00 -2.62848493e+00 -5.48006920e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1454 -6.6809 -0.1393 7.3857 -133.0400 -157.1520 -133.0049 3.1784 -0.9750 -1.0293 8.0256 -16.0864 8.0608 3.1784 -0.9750 -1.0293 93.8937 -109.1119 2.6426 22.0417 -42.9235 -41.2722 14.7979 9.4973 16.3901 12.1593 -7979.5220 -3585.1823 -677.9615 -61.2337 -95.5732 -358.7391 26.0016 19.5044 17.4378 -1919.7632 -1466.8496 -643.1959 2.6885 43.0137 -35.1676 0 -997.0938937 8.962E-9 2.143E-5 5.9668395,-11.9598141,5.9929746,2.3630749,-0.7248646,-0.7652309 C01 [X(C19H24N2O2)] 1.2374992 -2.6284849 -0.0548007 @ -0.000017548 0.000027092 -0.000002383 -0.000004767 -0.000010217 0.000053896 -0.000007224 0.000009867 0.000019082 0.000000038 -0.000045487 0.000061126 0.000016011 -0.000020363 -0.000022251 -0.000022939 0.000094341 -0.000054062 0.000015753 -0.000011126 -0.000043070 -0.000015711 -0.000048176 0.000040781 0.000034687 -0.000007714 0.000032492 0.000015464 -0.000071873 0.000029540 0.000017773 0.000028375 -0.000033350 -0.000014674 0.000016106 -0.000018757 -0.000039807 0.000014575 0.000033238 0.000006477 -0.000014164 -0.000011045 0.000035094 0.000033738 0.000051669 0.000005448 0.000011309 -0.000011900 -0.000006429 0.000004954 0.000032493 0.000031357 -0.000006799 0.000017188 0.000010033 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-0.000003633 -0.000004880 -0.000016595 -0.000021061 -0.000007487 -0.000010670 -0.000014714 288.2154999999998 AuxInfo=1/0/N:16,11,12,23,22,21,8,9,20,17,14,7,15,19,6,13,5,18,10,4,3,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,14.3,16.3,18.3,19.3,22.1,23.1/rA:47O1O1NNCCCCCC3CCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4s5;s6;s6;s1s4s6;s8;s9;s5;s3;s4;s11s12;s14;s2s3s15;s13s17;s13;s19;s20;s21s22;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000004891 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:16,11,12,23,22,21,8,9,20,17,14,7,15,19,6,13,5,18,10,4,3,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,14.3,16.3,18.3,19.3,22.1,23.1/rA:47O1O1NNCCCCCC3CCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4s5;s6;s6;s1s4s6;s8;s9;s5;s3;s4;s11s12;s14;s2s3s15;s13s17;s13;s19;s20;s21s22;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17634.inp" -scrdir="/scratch/" chk=000004891-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000004891 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000592 0.000127 0.096824 0.025136 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.192279e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1932.2600147689 278 648 278 84 84 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 47 47 47 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 0 288.2154999999998 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2.985243 3.916461 0.000000 4.355333 8.255382 7.555121 4.998792 6.834811 2.562175 5.293604 2.983678 1.545229 3.905939 2.549508 0.000000 6.106226 4.844066 2.510898 3.824841 1.527959 5.333130 2.520034 5.742321 6.721009 5.022552 6.615295 7.475682 0.000000 6.415892 2.829998 1.477009 4.305293 2.567020 6.549659 3.715886 7.374713 7.694184 5.683429 8.524470 8.798547 2.842597 0.000000 2.724425 2.444858 2.471887 1.485343 2.783532 3.872759 2.548861 4.717362 4.863253 2.457731 6.168307 6.277765 4.293632 3.854857 0.000000 4.818906 9.022867 8.121842 5.504373 7.190727 3.003319 5.740724 2.555923 2.554977 4.394828 1.547122 1.546791 7.771735 9.423485 6.826419 0.000000 7.093695 4.089126 2.468396 4.861481 2.975564 6.713506 3.891277 7.564707 7.820434 6.166065 8.494703 8.719448 2.540422 1.540171 4.828186 9.385914 0.000000 4.191067 1.268147 1.389016 2.534671 2.483018 5.006436 2.881015 5.936115 6.008482 3.770136 7.296393 7.352415 3.798770 2.483863 1.531871 8.008566 3.632638 0.000000 7.099608 5.024624 2.882835 4.786934 2.577581 6.339557 3.514477 6.938817 7.593818 6.028585 7.735761 8.323812 1.421001 2.505233 5.095007 8.786338 1.521125 4.236074 0.000000 6.615925 6.121455 3.802507 4.502361 2.530855 5.521286 3.173537 5.571912 6.977704 5.485864 6.243163 7.519019 1.416799 4.211819 5.203137 7.557752 3.841865 4.995969 2.453670 0.000000 8.346908 6.408041 4.295734 6.051783 3.863124 7.321298 4.678635 7.805989 8.558459 7.212498 8.402572 9.101180 2.445222 3.770607 6.478443 9.493998 2.564360 5.652213 1.416608 2.809881 0.000000 7.939934 7.298463 4.962916 5.831489 3.839871 6.627628 4.433196 6.625712 8.016772 6.766860 7.058025 8.372001 2.458885 5.070043 6.564782 8.372745 4.364491 6.242425 2.844297 1.410087 2.443364 0.000000 8.720475 7.421166 5.161365 6.497303 4.362119 7.450778 5.057681 7.674789 8.750209 7.536099 8.104293 9.124064 2.835787 4.892632 7.112269 9.308577 3.863210 6.517740 2.462732 2.441323 1.411075 1.414773 0.000000 4.729116 4.017300 2.129778 2.715029 1.112464 4.666843 2.167940 4.909603 6.132029 3.912908 6.144556 7.154190 2.159409 3.212683 2.853412 7.313480 3.869737 2.846419 3.374490 2.709161 4.544899 4.085175 4.837031 0.000000 3.325563 5.998073 4.878805 2.631216 4.055971 1.108407 2.522068 2.179777 2.168697 2.187749 2.818265 2.806602 4.688596 6.100867 4.085970 3.379606 6.033875 4.933160 5.583307 4.871259 6.463348 5.861895 6.587557 4.474081 0.000000 4.194452 4.249358 2.722787 2.151628 2.171108 3.214925 1.109634 4.227015 4.317533 3.032472 5.119713 5.191299 2.726024 3.713585 3.144478 5.869741 3.552474 3.191221 3.323249 3.520738 4.412181 4.565449 4.936733 3.076609 2.494757 0.000000 3.957021 5.156499 3.411317 2.124850 2.173535 2.693918 1.103181 3.039270 4.174156 2.741130 4.000333 4.913429 2.728442 4.594545 3.391593 5.112480 4.617535 3.913721 3.904503 2.851825 4.846475 4.054967 4.914060 2.476765 2.188856 1.791714 0.000000 3.608280 6.823675 5.514063 3.262767 4.343338 2.206869 3.298203 1.109345 3.523389 2.798507 2.191741 3.993442 5.010441 6.852416 4.519251 3.517623 7.058662 5.628557 6.300591 4.698153 7.129938 5.770669 6.910074 4.127746 2.521290 4.004171 2.467490 0.000000 2.928684 7.276851 6.487950 3.784988 5.585570 2.175061 4.400361 1.107938 2.818132 2.711922 2.186406 3.387367 6.510477 7.924645 4.856100 2.834362 8.289695 6.233484 7.749830 6.387965 8.697972 7.514472 8.600567 5.364057 3.082384 5.021556 3.866734 1.780333 0.000000 2.543032 7.066684 6.849713 4.051835 6.371814 2.169159 4.932786 2.824624 1.105779 2.693188 3.398293 2.192268 7.406607 8.222198 4.992834 2.845521 8.522045 6.294523 8.351468 7.675380 9.392677 8.796733 9.595530 6.526123 3.072400 5.093454 4.831537 3.834173 2.635082 0.000000 3.088811 6.456866 6.203506 3.760414 5.873069 2.188889 4.373827 3.516023 1.107133 2.769330 3.990123 2.191072 6.768116 7.417691 4.767110 3.516167 7.508441 5.748249 7.469885 7.216992 8.467390 8.243479 8.818056 6.323740 2.492701 4.153232 4.470792 4.366363 3.824568 1.774058 0.000000 5.280972 9.185414 7.923582 5.544670 6.729608 3.525047 5.555091 2.184206 3.988858 4.713188 1.107412 3.512954 7.161490 9.217970 6.863726 2.193583 9.224565 8.026478 8.358857 6.614385 8.962501 7.369542 8.524671 6.595764 3.827227 5.982541 4.650039 2.519397 2.508380 4.223686 5.037102 0.000000 5.155578 8.463168 7.058820 4.901338 5.887902 2.850138 4.602738 2.184003 3.400742 4.269154 1.110287 2.829307 6.139585 8.235918 6.360071 2.179766 8.017300 7.304217 7.166310 5.690393 7.694752 6.349395 7.332249 6.032391 2.648253 4.756621 3.715075 2.509632 3.099828 4.081275 4.227622 1.780399 0.000000 4.949346 8.290880 7.404080 5.118668 6.651894 2.846967 5.124856 3.401126 2.185516 4.262018 2.830710 1.110415 7.097130 8.534031 6.473754 2.179486 8.267779 7.365609 7.825662 7.121501 8.485008 7.840919 8.491777 7.101023 2.638539 4.839867 4.723513 4.234489 4.074282 3.104958 2.509115 3.841553 2.657797 0.000000 4.943761 8.921330 8.421842 5.854928 7.807541 3.517654 6.257344 3.987053 2.182105 4.699471 3.511459 1.107099 8.487187 9.649925 7.032968 2.191007 9.577994 8.115207 9.275760 8.589544 10.062523 9.433044 10.135175 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3.772537 4.540106 4.850312 5.419857 5.512280 6.939023 6.685697 7.120641 7.612732 4.592080 4.528862 0.000000 2.405386 2.576498 3.349605 2.115111 3.827411 4.054462 3.388173 5.048510 4.719354 2.571734 6.481341 6.226636 5.307156 4.608661 1.100981 6.909261 5.582021 2.148226 6.009262 6.245895 7.398733 7.591327 8.094990 3.953670 4.417870 3.791908 4.216437 5.071030 5.048148 4.698662 4.488381 7.229934 6.775375 6.524605 6.838342 5.240125 4.551361 1.768207 0.000000 5.920648 10.021756 9.022901 6.503941 8.035960 4.008041 6.599766 3.515735 3.516386 5.455268 2.190440 2.193236 8.472311 10.272326 7.866265 1.107249 10.115648 8.992901 9.440201 8.152302 10.024976 8.825921 9.744187 8.190601 4.204077 6.650135 5.903399 4.358013 3.844899 3.857300 4.359463 2.536255 2.498811 2.500154 2.537575 10.935655 10.837451 8.224455 7.974609 0.000000 4.704945 9.278042 8.567548 5.811230 7.695096 3.411851 6.278772 2.832708 2.831158 4.565442 2.179768 2.179669 8.424943 9.937757 7.002724 1.109392 10.049079 8.311331 9.506769 8.242647 10.300976 9.149757 10.141989 7.706857 4.062078 6.524904 5.707407 3.840102 2.660466 2.673077 3.840121 2.503244 3.092084 3.091918 2.500953 10.567606 10.423855 7.235229 6.984747 1.781088 0.000000 8.164890 4.772696 3.425494 5.951167 4.008108 7.809817 4.992847 8.656321 8.892565 7.262168 9.555271 9.766060 3.413185 2.179400 5.824845 10.450361 1.105465 4.522172 2.167605 4.581082 2.693882 4.854841 4.081558 4.813559 7.105758 4.629752 5.686344 8.129219 9.389615 9.605547 8.542620 10.273662 9.036743 9.271392 10.608785 2.495851 2.577863 6.371969 6.542507 11.152489 11.135133 0.000000 6.820830 4.059286 2.751085 4.696398 3.305966 6.353603 3.793395 7.377468 7.295918 5.888939 8.242634 8.166637 3.065608 2.169472 4.774017 8.981089 1.108055 3.660956 2.178407 4.355277 3.121347 4.895774 4.393952 4.343916 5.623946 3.174236 4.585454 7.021924 8.131206 8.046350 6.862874 9.068515 7.749076 7.667557 8.951942 3.088474 2.497229 5.550080 5.377793 9.689778 9.673562 1.779864 0.000000 6.169029 6.351959 4.144752 4.271532 2.715118 5.090170 3.132625 4.879605 6.603880 5.092724 5.577909 7.129560 2.178539 4.833997 5.056871 6.983771 4.716357 5.149883 3.446422 1.097718 3.907433 2.172882 3.434934 2.529875 4.597838 3.744842 2.550163 3.902995 5.623575 7.209179 6.996582 5.825818 5.137654 6.854086 8.225407 4.836230 5.884379 5.055585 6.099831 7.599317 7.588053 5.533056 5.187033 0.000000 9.172138 6.833894 4.926073 6.879562 4.745667 8.187117 5.552346 8.774674 9.342632 8.058182 9.348398 9.879067 3.436129 4.132127 7.215455 10.368934 2.765785 6.239407 2.172048 3.906543 1.096784 3.437337 2.175715 5.486312 7.295986 5.155693 5.815624 8.150216 9.676864 10.203194 9.154779 9.951927 8.610160 9.209410 10.794037 4.250792 4.876364 7.711117 8.072912 10.877202 11.202361 2.479703 3.232104 5.003985 0.000000 8.497821 8.265864 5.932626 6.525479 4.706639 7.050700 5.175122 6.826325 8.437181 7.331134 7.093629 8.649023 3.449355 6.120960 7.346583 8.471186 5.459365 7.165082 3.939436 2.176517 3.438467 1.095197 2.182766 4.795211 6.320813 5.381339 4.607142 5.929032 7.707264 9.202321 8.776194 7.257540 6.359436 8.123657 9.723098 6.027422 7.208190 7.457972 8.378299 8.831154 9.248260 5.928393 5.975522 2.501358 4.345644 0.000000 9.764940 8.459303 6.227806 7.562506 5.457462 8.385652 6.109629 8.560454 9.646032 8.562741 8.861366 9.908863 3.931216 5.859901 8.204267 10.058440 4.740578 7.589878 3.452524 3.436191 2.177812 2.181698 1.095442 5.911542 7.483999 5.935433 5.910348 7.801039 9.515120 10.526479 9.718114 9.236823 8.021370 9.212565 10.906300 5.806749 6.822304 8.527041 9.179697 10.406337 10.934475 4.781132 5.235643 4.342180 2.506499 2.518012 0.000000 C19H24N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:16,11,12,23,22,21,8,9,20,17,14,7,15,19,6,13,5,18,10,4,3,2,1/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,14.3,16.3,18.3,19.3,22.1,23.1/rA:47O1O1NNCCCCCC3CCC3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4s5;s6;s6;s1s4s6;s8;s9;s5;s3;s4;s11s12;s14;s2s3s15;s13s17;s13;s19;s20;s21s22;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3662646 0.1586392 0.1204713 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= 17391 NPrTT= 88126 LenC2= 15044 LenP2D= 47048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.91D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 272 272 272 273 273 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -996.616581119247 -996.345656549870 0.270924569376 -996.910362588340 -0.564706038469 -996.981873680377 -0.071511092037 -997.079136534147 -0.097262853770 -997.091823271166 -0.012686737019 -997.092876129557 -0.001052858391 -997.093040949779 -0.000164820222 -997.093076756258 -0.000035806479 -997.093872916078 -0.000796159820 -997.093872890128 0.000000025951 -997.093874049129 -0.000001159001 -997.093877131387 -0.000003082258 -997.093877952514 -0.000000821127 -997.093877961775 -0.000000009261 -997.093877963304 -0.000000001528 -997.093877963428 -0.000000000125 -997.093877963415 0.000000000014 -997.093877963440 -0.000000000025 -997.093877963 19 9.920498301890e+02 -6.184704915600e+03 2.263301192679e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763117015. IVT= 255964 IEndB= 255964 NGot= 2818572288 MDV= 2066313954 LenX= 2066313954 LenY= 2066236229 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 2818571536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874838. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 3.54D+02 6.59D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.13D+02 2.21D+00. 141 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 2.88D-01 4.87D-02. 141 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.29D-04 7.19D-04. 82 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 1.58D-08 1.25D-05. 6 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.21D-12 8.89D-08. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 1.24D-15 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 654 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.035 12.061 241.013 -19.704 8.313 159.510 378.036 39.513 438.296 -63.193 22.434 294.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4773.800S 2017-04-14T16:39:57.000+02:00 -18.73369 -18.72493 -14.04128 -14.03722 -10.00246 -9.99060 -9.97366 -9.95715 -9.94135 -9.93985 -9.93600 -9.93300 -9.92424 -9.92240 -9.92206 -9.92044 -9.91868 -9.91024 -9.89801 -9.89341 -9.88858 -9.88823 -9.88565 -0.95235 -0.93976 -0.88185 -0.84894 -0.79889 -0.75445 -0.73880 -0.72978 -0.69410 -0.68541 -0.67385 -0.66709 -0.64245 -0.61522 -0.59211 -0.56416 -0.55878 -0.54639 -0.53813 -0.51044 -0.49674 -0.49026 -0.47724 -0.46926 -0.45856 -0.44213 -0.42961 -0.42625 -0.41664 -0.41524 -0.40472 -0.39538 -0.38785 -0.38607 -0.38529 -0.38044 -0.37448 -0.36683 -0.36050 -0.35668 -0.35085 -0.34321 -0.33704 -0.33368 -0.33120 -0.32487 -0.32041 -0.30997 -0.30459 -0.30308 -0.29848 -0.29373 -0.27322 -0.26673 -0.25799 -0.24260 -0.23532 -0.21431 -0.21294 -0.19872 -0.19348 -0.05910 -0.05265 -0.02895 -0.02189 0.05944 0.06183 0.06905 0.07510 0.07828 0.08816 0.09220 0.09481 0.10014 0.10364 0.10927 0.11361 0.11866 0.12121 0.12451 0.12646 0.13352 0.13577 0.13991 0.14595 0.15006 0.15746 0.15921 0.16401 0.17016 0.17507 0.17816 0.18175 0.18358 0.18790 0.19399 0.19499 0.19709 0.20039 0.20326 0.20805 0.21097 0.21633 0.22190 0.22545 0.22915 0.23242 0.24078 0.24153 0.24667 0.25786 0.26800 0.27181 0.27544 0.28040 0.29346 0.29479 0.30170 0.30479 0.30910 0.31446 0.32147 0.32419 0.33221 0.33480 0.33800 0.34691 0.34863 0.35459 0.35650 0.36520 0.36933 0.37546 0.37946 0.38110 0.38858 0.39009 0.39753 0.40486 0.41001 0.41433 0.43163 0.43572 0.43810 0.44031 0.44975 0.45801 0.46235 0.47492 0.47685 0.48343 0.48998 0.49088 0.49946 0.50399 0.51262 0.52244 0.53317 0.53597 0.55281 0.56124 0.57280 0.59174 0.60968 0.61375 0.61921 0.64673 0.67395 0.68028 0.68300 0.70618 0.71347 0.72726 0.73081 0.73790 0.75163 0.76713 0.77233 0.80303 0.82808 0.83715 0.84660 0.85668 0.86623 0.88327 0.90707 0.91221 0.91699 0.92260 0.93143 0.94652 0.94800 0.95867 0.97203 0.98436 0.98580 0.99522 0.99935 1.00911 1.03666 1.05315 1.07736 1.08494 1.10349 1.11025 1.11604 1.12297 1.13803 1.14878 1.15680 1.15717 1.18099 1.18429 1.18769 1.19659 1.21375 1.22781 1.23021 1.25314 1.28943 1.30473 1.32882 1.35541 1.37978 1.39494 1.44590 1.45675 1.48566 1.54235 1.59734 1.68094 1.74454 22.32080 22.42540 22.45448 22.51071 22.54447 22.55185 22.56753 22.58585 22.60555 22.60807 22.63180 22.64280 22.64922 22.67248 22.68270 22.68483 22.69473 22.69589 22.77698 31.51103 31.52436 41.56123 41.58652 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 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.279421 -0.267044 -0.178859 -0.151540 -0.195207 -0.137329 -0.420951 -0.437309 -0.449886 0.188003 -0.390426 -0.398733 0.336951 -0.411742 -0.463644 -0.386826 -0.570324 0.174309 0.299311 -0.406875 -0.418958 -0.256069 -0.235754 0.245404 0.220753 0.242364 0.243943 0.187888 0.228716 0.237397 0.204486 0.202073 0.187586 0.187919 0.203925 0.233669 0.276505 0.248181 0.297941 0.199710 0.196435 0.228778 0.238737 0.239139 0.240935 0.232885 0.232956 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 N N C C C C C C C C C C C C C C C C C C C -0.279421 -0.267044 -0.178859 -0.151540 0.050197 0.083424 0.065356 -0.020704 -0.008003 0.188003 -0.000767 -0.006889 0.336951 0.098432 0.082477 0.009318 -0.102809 0.174309 0.299311 -0.167736 -0.178023 -0.023184 -0.002799 0.00000 -1.06305024e+00 -2.70299732e+00 8.10676842e-02 2.46034808e+02 1.20614145e+01 2.41013352e+02 -1.97042635e+01 8.31282582e+00 1.59510077e+02 -11.1445 -0.0003 0.0003 0.0004 3.0939 5.6292 17.9725 33.5454 47.1380 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8202 33.2405 45.4352 56.3176 79.5644 85.4675 108.5992 134.2066 157.7398 183.7682 201.2166 225.3440 235.2175 244.7958 272.6608 290.3017 312.0417 321.5300 332.1863 358.4162 383.8621 430.8254 437.2058 450.9225 456.7147 490.3538 493.2729 515.8543 542.5789 572.7557 587.7381 607.7514 644.9862 689.6614 705.6212 729.9369 742.4909 763.4129 764.3654 784.8356 787.5958 821.3582 855.5076 873.4002 878.9361 882.3708 895.7702 905.8101 923.7272 938.8205 953.3259 964.0735 976.9423 991.5160 994.6122 1016.9498 1036.0752 1048.8347 1050.1540 1056.8344 1059.4144 1071.9930 1076.8224 1116.2404 1117.4591 1136.3097 1169.5293 1174.9194 1177.5738 1183.1983 1198.5026 1199.8908 1201.8136 1215.5499 1227.8475 1230.5069 1251.2153 1256.4623 1263.2184 1275.4601 1288.2951 1295.9657 1305.2463 1321.4658 1324.2986 1326.2976 1336.8268 1338.6525 1340.7267 1343.2341 1345.8303 1354.1051 1357.7777 1382.0271 1387.2256 1395.5898 1442.8510 1452.8896 1460.5761 1462.0376 1465.4421 1469.2005 1472.9829 1474.2477 1477.0784 1480.9195 1491.4931 1574.6499 1593.5748 1606.8383 1616.8810 2933.2793 2959.3852 2959.5834 2962.9674 2965.0194 2969.6612 2970.4115 2977.2409 2983.5589 2985.2310 2991.7022 3022.2342 3028.7512 3032.7340 3040.4726 3049.7810 3058.8452 3060.8718 3083.8762 3092.0765 3111.4381 3122.5494 3142.4373 3164.0326 3.7285 3.1792 4.9273 5.3945 5.7030 4.0055 3.5809 3.4374 3.0131 3.4414 3.5461 3.0435 2.2144 3.0417 3.4099 3.3007 6.5347 2.6015 3.9177 2.6876 3.7635 3.0368 3.0201 3.0537 3.5514 2.8791 2.3387 2.7046 3.5053 3.8185 4.0893 4.7349 4.8503 5.4641 4.4316 3.2787 3.1348 2.2232 1.6301 2.2284 1.6339 3.8964 2.2948 1.9495 1.5093 1.9844 1.5211 2.5171 1.9908 3.1488 1.4400 2.3497 2.3027 1.3301 2.2367 2.5375 2.4052 1.8993 1.7950 1.6282 2.4109 1.3224 2.1673 2.3866 1.8197 2.2693 2.3467 1.3894 1.1105 1.3851 1.8186 2.7215 1.5964 1.5776 1.5364 1.3486 1.9497 1.2917 1.3125 1.4121 1.5339 1.3565 1.2706 1.4711 1.6558 1.4151 1.3737 1.5086 1.4170 1.4900 1.5199 1.4666 1.6079 2.9794 3.2933 3.6637 2.3145 1.1343 1.0876 1.0867 1.0869 1.0861 1.1065 1.0860 1.0986 1.1433 2.1407 8.4490 6.9423 9.2806 6.5133 1.0821 1.0634 1.0684 1.0636 1.0676 1.0631 1.0624 1.0684 1.0823 1.0626 1.0624 1.0978 1.0944 1.1017 1.1030 1.0981 1.1012 1.0968 1.0957 1.0900 1.0885 1.0884 1.0925 1.1003 0.0002 0.0021 0.0060 0.0101 0.0213 0.0172 0.0249 0.0365 0.0442 0.0685 0.0846 0.0911 0.0722 0.1074 0.1494 0.1639 0.3749 0.1585 0.2547 0.2034 0.3267 0.3321 0.3401 0.3658 0.4364 0.4079 0.3353 0.4240 0.6080 0.7380 0.8323 1.0304 1.1888 1.5312 1.3000 1.0293 1.0182 0.7634 0.5611 0.8087 0.5972 1.5487 0.9896 0.8762 0.6870 0.9103 0.7191 1.2168 1.0009 1.6352 0.7711 1.2867 1.2949 0.7704 1.3037 1.5461 1.5212 1.2310 1.1663 1.0714 1.5943 0.8954 1.4806 1.7520 1.3388 1.7263 1.8912 1.1300 0.9073 1.1425 1.5391 2.3086 1.3585 1.3734 1.3647 1.2031 1.7984 1.2015 1.2340 1.3535 1.5000 1.3424 1.2754 1.5136 1.7109 1.4666 1.4464 1.5928 1.5007 1.5840 1.6220 1.5844 1.7465 3.3528 3.7340 4.2042 2.8389 1.4108 1.3670 1.3686 1.3752 1.3813 1.4145 1.3907 1.4122 1.4773 2.8057 12.3431 10.3872 14.1180 10.0324 5.4858 5.4874 5.5138 5.5014 5.5297 5.5237 5.5230 5.5796 5.6761 5.5794 5.6024 5.9077 5.9149 5.9703 6.0079 6.0179 6.0706 6.0545 6.1397 6.1400 6.2086 6.2527 6.3563 6.4902 0.6116 0.1063 1.0793 0.4908 6.7446 0.2058 1.5144 0.3554 0.8308 1.4158 3.6369 0.5625 1.1154 8.1089 2.4652 8.7515 5.8742 0.9299 2.8958 0.9781 8.5953 10.5631 0.0537 2.1785 1.8093 6.5197 4.1550 2.7273 0.5469 3.9401 2.0017 16.1644 8.7535 1.2042 6.5089 4.2904 13.0052 23.7770 39.3804 0.3548 0.0820 1.1845 8.5001 8.4656 2.0835 1.0746 11.8484 7.3840 0.6562 0.3752 0.9520 1.4158 11.5588 0.0463 14.5419 5.2594 4.5476 6.5450 0.7272 4.6489 12.7843 0.5067 0.9763 0.0708 16.1809 12.7155 7.0816 52.6292 0.6270 44.3858 29.4527 13.3661 16.9802 11.7670 16.2857 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