Gaussian 09 GINC-KIMIK2065 CBGUSER 000292833 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,16,15,9,7,8,13,4,5,12,6,10,3,11,14,1,2/E:(6,7)(9,10)/CRV:16.3,18.1/rA:48OO1CCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s12;s1s2s11;s13;s15;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8298.inp" -scrdir="/scratch/" chk=000292833.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 000292833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 14 45 14 4 5 6 19 7 20 21 8 22 23 10 24 25 9 26 27 9 28 29 30 31 11 32 33 12 14 34 13 35 36 15 37 38 16 39 40 17 41 42 18 43 44 46 47 48 1.3814 0.992 1.207 1.5435 1.5425 1.5426 1.1175 1.5348 1.1055 1.1061 1.5348 1.1062 1.1053 1.5332 1.1084 1.1069 1.5351 1.107 1.1058 1.5351 1.1057 1.1069 1.1068 1.1055 1.5397 1.1098 1.1087 1.5396 1.515 1.1223 1.5338 1.1098 1.1081 1.5344 1.1082 1.1076 1.5345 1.107 1.1077 1.5352 1.1072 1.1069 1.527 1.1076 1.1078 1.0958 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 5 5 6 3 3 3 7 7 20 3 3 3 8 8 22 3 3 3 10 10 24 4 4 4 9 9 26 5 5 5 9 9 28 7 7 7 8 8 30 6 6 6 11 11 32 10 10 10 12 12 14 11 11 11 13 13 35 12 12 12 15 15 37 1 1 2 13 13 13 16 16 39 15 15 15 17 17 41 16 16 16 18 18 43 17 17 17 46 46 47 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 45 5 6 19 6 19 19 7 20 21 20 21 21 8 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 11 32 33 32 33 33 12 14 34 14 34 34 13 35 36 35 36 36 15 37 38 37 38 38 2 11 11 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 46 47 48 47 48 48 113.0096 110.035 109.9871 108.1872 111.3354 108.4789 108.739 111.0577 110.0563 109.944 109.7411 109.7538 106.1699 111.0788 109.8737 110.0649 109.7398 109.8569 106.105 112.034 109.3357 109.9748 109.6322 110.2216 105.427 111.3561 109.7789 109.8204 109.7526 109.9372 106.0571 111.2609 109.8635 109.8256 109.935 109.7411 106.0826 111.1265 109.7209 109.9932 109.7241 110.0045 106.1487 112.0322 110.1098 109.7461 109.892 109.1454 105.7156 111.5175 108.9273 109.2967 108.8517 109.3161 108.8892 112.0056 109.8719 109.1797 110.1538 109.7302 105.7006 111.2277 110.1256 110.0588 109.7448 109.9165 105.6175 119.1935 109.5564 131.2501 111.3343 109.9998 109.8652 109.8492 109.8056 105.8402 111.4581 109.9634 110.0266 109.7486 109.7843 105.6994 111.6843 109.8963 109.8562 109.7056 109.6883 105.8427 111.1822 111.6432 111.6125 107.418 107.3892 107.3644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 5 5 5 6 6 6 19 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 32 32 32 33 33 33 10 10 10 14 14 14 34 34 34 10 10 12 12 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 16 16 16 43 43 43 44 44 44 1 1 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 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 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 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 18 18 18 18 18 18 18 18 18 2 11 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 11 32 33 11 32 33 11 32 33 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 12 14 34 12 14 34 12 14 34 13 35 36 13 35 36 13 35 36 1 2 1 2 1 2 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 46 47 48 46 47 48 46 47 48 0.0772 -179.918 56.688 178.4149 -64.979 179.6932 -58.5798 58.0263 -61.666 60.061 176.6671 -56.8164 64.7995 -178.7096 -179.0269 -57.411 59.0799 61.3578 -177.0263 -60.5354 166.5702 44.8256 -70.4832 -71.1917 167.0637 51.755 48.2691 -73.4755 171.2157 -56.206 65.5456 -178.2193 -178.1168 -56.3652 59.8699 65.5721 -172.6764 -56.4412 56.4101 178.3864 -65.2955 -65.284 56.6924 173.0105 178.4244 -59.5993 56.7188 179.5182 -57.8625 58.1074 -58.9073 63.7119 179.6818 56.7113 179.3306 -64.6995 55.1368 -66.3878 177.1997 -66.6301 171.8454 55.4328 177.0824 55.5579 -60.8547 -55.1982 66.3244 -177.2545 -177.1331 -55.6104 60.8106 66.5565 -171.9208 -55.4998 -170.945 68.8976 -49.963 66.3121 -53.8452 -172.7058 -49.1892 -169.3466 71.7928 170.4002 -66.8333 48.6584 -69.3979 53.3686 168.8602 49.4295 172.196 -72.3123 -119.8425 60.1631 118.3673 -61.6272 -0.7273 179.2783 -179.9853 58.1219 -57.9208 57.4082 -64.4847 179.4727 -58.5598 179.5474 63.5048 179.6629 57.6524 -58.4742 -58.2233 179.7662 63.6397 57.5159 -64.4946 179.3789 179.9901 58.0488 -57.9797 -57.9122 -179.8535 64.118 58.0926 -63.8487 -179.8772 179.9838 57.991 -58.0733 -57.9508 -179.9436 63.9921 57.8138 -64.179 179.7567 179.9683 -60.0881 60.0821 -57.9293 62.0144 -177.8155 57.9287 177.8723 -61.9575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 288 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69846 LenC2= 11438 LenP2D= 35415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.09D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00173 0.00230 0.00248 0.00290 0.00302 0.00308 0.00384 0.00395 0.00433 0.00471 0.00490 0.00577 0.01806 0.01846 0.01931 0.02775 0.03279 0.03404 0.03424 0.03447 0.03461 0.03487 0.03504 0.03619 0.03636 0.03827 0.04077 0.04250 0.04469 0.04562 0.04719 0.04745 0.04755 0.04764 0.04772 0.04783 0.04793 0.04814 0.04823 0.04869 0.05457 0.05485 0.05513 0.05564 0.05805 0.05996 0.06437 0.07958 0.08031 0.08093 0.08120 0.08203 0.08299 0.08344 0.08398 0.08407 0.08435 0.08452 0.08495 0.08580 0.08656 0.11356 0.11962 0.12156 0.12199 0.12250 0.12264 0.12280 0.12324 0.12361 0.14250 0.14623 0.15685 0.15988 0.16022 0.16129 0.16221 0.17471 0.17521 0.19752 0.20661 0.21244 0.21807 0.21903 0.21949 0.22117 0.22846 0.23945 0.24831 0.26725 0.27071 0.27710 0.27756 0.28398 0.28563 0.28725 0.28880 0.28938 0.28976 0.28991 0.29036 0.29155 0.29636 0.30193 0.30774 0.31557 0.31831 0.32497 0.32646 0.32741 0.32763 0.32792 0.32823 0.32841 0.32845 0.32876 0.32894 0.32903 0.32918 0.32928 0.32935 0.32946 0.32963 0.32988 0.33021 0.33030 0.33051 0.33069 0.33083 0.33302 0.33868 0.34145 0.34234 0.34382 0.45864 0.48941 0.83376 RFO step: Lambda=-2.92578784D-09. 1 2 0.00048823 0.00000011 0.00000005 0.00000001 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 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 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 2.65620 1.88418 2.36634 2.93192 2.93368 2.92867 2.10427 2.92320 2.09494 2.09998 2.92523 2.10060 2.09260 2.92080 2.09752 2.09893 2.92410 2.09760 2.09316 2.92295 2.09329 2.09780 2.09784 2.09297 2.93957 2.09455 2.09176 2.94102 2.87483 2.09021 2.91915 2.09398 2.09497 2.91999 2.09613 2.09707 2.92025 2.09841 2.09772 2.92114 2.09788 2.09814 2.91795 2.09624 2.09620 2.08934 2.09105 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1.90568 1.92180 1.90394 1.92479 1.86351 1.94638 1.92010 1.90383 1.92478 1.90356 1.86311 1.93557 1.90522 1.92596 1.90540 1.92521 1.86493 1.98450 1.91421 1.92111 1.89360 1.87670 1.86988 1.94147 1.91226 1.91203 1.90927 1.90842 1.87932 1.99386 1.89598 1.87868 1.91484 1.90812 1.86802 1.96715 1.91397 1.91150 1.90185 1.91025 1.85577 2.11793 1.96040 2.20484 1.97598 1.90857 1.90662 1.90723 1.90663 1.85491 1.97773 1.90743 1.90872 1.90550 1.90639 1.85398 1.97180 1.90534 1.90467 1.91219 1.91168 1.85446 1.94695 1.93723 1.93637 1.88140 1.88135 1.87777 0.00236 -3.13563 0.95836 3.09997 -1.15322 -3.13862 -0.99702 1.03298 -1.08486 1.05675 3.08675 -0.95477 1.15393 -3.09112 -3.12010 -1.01139 1.02674 1.08768 -3.08680 -1.04867 3.00239 0.87812 -1.13354 -1.12392 3.03499 1.02333 0.95046 -1.17382 3.09771 -0.97292 1.12975 -3.11275 -3.11054 -1.00786 1.03282 1.13443 -3.04608 -1.00540 0.97051 3.11196 -1.13308 -1.13102 1.01042 3.04857 3.11570 -1.02604 1.01211 -3.05682 -0.93339 1.11970 -0.94101 1.18243 -3.04767 1.08138 -3.07837 -1.02528 0.95876 -1.14121 3.09744 -1.14494 3.03828 0.99374 3.09687 0.99690 -1.04764 -0.95977 1.14009 -3.09888 -3.09853 -0.99867 1.04555 1.14398 -3.03934 -0.99513 -3.03280 1.13720 -0.92083 1.11554 -0.99765 -3.05568 -0.90137 -3.01456 1.21059 3.09252 -1.04686 0.97012 -1.07573 1.06808 3.08506 0.97843 3.12224 -1.14396 -2.10975 1.03566 2.04089 -1.09688 -0.03143 3.11399 -3.08472 1.07646 -0.95374 1.06493 -1.05707 -3.08727 -0.97862 -3.10062 1.15236 -3.12563 1.02655 -0.99681 -0.99678 -3.12778 1.13205 1.02587 -1.10514 -3.12849 -3.13735 1.01667 -1.00611 -1.00559 -3.13476 1.12565 1.01702 -1.11214 -3.13492 -3.13493 1.01606 -1.00388 -1.00469 -3.13689 1.12636 1.01571 -1.11648 -3.13642 -3.14134 -1.04285 1.04400 -1.01299 1.08550 -3.11083 1.01473 3.11322 -1.08311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001945 0.000488 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.798875e-09 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 14 45 14 4 5 6 19 7 20 21 8 22 23 10 24 25 9 26 27 9 28 29 30 31 11 32 33 12 14 34 13 35 36 15 37 38 16 39 40 17 41 42 18 43 44 46 47 48 1.4056 0.9971 1.2522 1.5515 1.5524 1.5498 1.1135 1.5469 1.1086 1.1113 1.548 1.1116 1.1074 1.5456 1.11 1.1107 1.5474 1.11 1.1077 1.5468 1.1077 1.1101 1.1101 1.1076 1.5556 1.1084 1.1069 1.5563 1.5213 1.1061 1.5448 1.1081 1.1086 1.5452 1.1092 1.1097 1.5453 1.1104 1.1101 1.5458 1.1101 1.1103 1.5441 1.1093 1.1093 1.1056 1.1065 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 4 4 4 5 5 6 3 3 3 7 7 20 3 3 3 8 8 22 3 3 3 10 10 24 4 4 4 9 9 26 5 5 5 9 9 28 7 7 7 8 8 30 6 6 6 11 11 32 10 10 10 12 12 14 11 11 11 13 13 35 12 12 12 15 15 37 1 1 2 13 13 13 16 16 39 15 15 15 17 17 41 16 16 16 18 18 43 17 17 17 46 46 47 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 45 5 6 19 6 19 19 7 20 21 20 21 21 8 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 11 32 33 32 33 33 12 14 34 14 34 34 13 35 36 35 36 36 15 37 38 37 38 38 2 11 11 16 39 40 39 40 40 17 41 42 41 42 42 18 43 44 43 44 44 46 47 48 47 48 48 108.9469 109.8546 110.7337 107.6711 112.8019 107.7409 107.8419 112.3115 109.6562 108.7725 110.0619 109.1933 106.6756 112.0853 108.5736 110.4167 109.2838 109.5251 106.8043 114.2993 108.189 109.2367 109.0677 109.4771 106.2571 111.2834 109.1876 110.1106 109.0863 110.2835 106.7719 111.519 110.0128 109.0815 110.2828 109.0654 106.7493 110.9 109.1599 110.35 109.1703 110.3073 106.8532 113.706 109.6751 110.0708 108.4936 107.5272 107.1372 111.2368 109.5658 109.5503 109.394 109.345 107.6766 114.244 108.6315 107.6389 109.7126 109.3243 107.029 112.7096 109.6621 109.5209 108.9683 109.4493 106.3276 121.3479 112.3234 126.3284 113.2175 109.352 109.2411 109.2747 109.2421 106.2781 113.3161 109.2879 109.3612 109.1775 109.2278 106.2251 112.9769 109.1672 109.1296 109.5597 109.5313 106.2524 111.5522 110.9948 110.9456 107.7963 107.7932 107.5879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 5 5 5 6 6 6 19 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 32 32 32 33 33 33 10 10 10 14 14 14 34 34 34 10 10 12 12 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 16 16 16 43 43 43 44 44 1 1 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 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 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 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 18 18 18 18 18 18 18 18 2 11 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 9 28 29 9 28 29 9 28 29 11 32 33 11 32 33 11 32 33 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 12 14 34 12 14 34 12 14 34 13 35 36 13 35 36 13 35 36 1 2 1 2 1 2 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 18 43 44 18 43 44 18 43 44 46 47 48 46 47 48 46 47 0.1386 -179.6588 54.9125 177.6177 -66.0719 -179.8293 -57.1241 59.1863 -62.1559 60.5492 176.8596 -54.7076 66.1113 -177.1123 -178.7712 -57.9524 58.824 62.3172 -176.8639 -60.0875 172.0163 50.3048 -64.9571 -64.4052 173.8833 58.6214 54.4475 -67.264 177.4742 -55.7449 64.7278 -178.3491 -178.2208 -57.7481 59.1749 64.9973 -174.53 -57.6069 55.6079 178.3042 -64.9181 -64.7994 57.8969 174.6745 178.5182 -58.7856 57.9921 -175.1614 -53.499 64.1341 -53.9338 67.7286 -174.6383 61.9422 -176.3954 -58.7623 54.932 -65.3859 177.4703 -65.6003 174.0818 56.938 177.4366 57.1187 -60.0251 -54.9906 65.3211 -177.5536 -177.5321 -57.2204 59.9049 65.5449 -174.1433 -57.0181 -173.7764 65.1456 -52.7703 63.9067 -57.1713 -175.0871 -51.654 -172.7319 69.3522 177.1769 -59.9883 55.5745 -61.6446 61.1902 176.7531 56.0504 178.8852 -65.5519 -120.8837 59.331 116.9307 -62.8546 -1.8054 178.4093 -176.735 61.6833 -54.6389 61.0194 -60.5623 -176.8845 -56.0652 -177.6469 66.0309 -179.0902 58.813 -57.1155 -57.1159 -179.2128 64.8587 58.7733 -63.3235 -179.252 -179.7504 58.2569 -57.6396 -57.6104 -179.6031 64.5004 58.2755 -63.7172 -179.6137 -179.621 58.2139 -57.5192 -57.5666 -179.7317 64.5351 58.1939 -63.9712 -179.7043 -179.9827 -59.7478 59.8198 -58.0378 62.1971 -178.2353 58.1412 178.3761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,15,9,7,8,13,4,5,12,6,10,3,11,14,1,2/E:(6,7)(9,10)/CRV:16.3,18.1/rA:48OO1CCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s12;s1s2s11;s13;s15;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234220 0.000000 5.050595 4.866050 0.000000 5.627782 5.685480 1.543542 0.000000 6.054832 5.998617 1.542473 2.528456 0.000000 3.564854 3.704115 1.542566 2.527793 2.547565 0.000000 7.128743 6.981245 2.537855 1.534837 2.958758 3.896436 0.000000 7.470753 7.237984 2.537261 2.960079 1.534798 3.909344 2.532176 0.000000 7.875744 7.808516 2.973613 2.535394 2.533975 4.397226 1.535084 1.535147 0.000000 3.440539 3.086639 2.550407 3.889990 3.153425 1.533158 5.076823 4.535853 5.404137 0.000000 2.367429 2.482675 3.923797 5.065200 4.531131 2.547983 6.404969 5.990525 6.794880 1.539679 0.000000 3.427030 3.094581 5.090381 6.396177 5.454802 3.907833 7.621674 6.848993 7.867738 2.545528 1.539555 0.000000 3.542850 3.726335 6.408063 7.601362 6.778053 5.074794 8.922041 8.230376 9.191296 3.907436 2.548047 1.533842 0.000000 1.381406 1.207018 4.455516 5.317530 5.445507 3.065860 6.719736 6.821030 7.412670 2.485804 1.515033 2.484530 3.069689 0.000000 5.016142 4.869543 7.605697 8.904367 7.836736 6.392578 10.141837 9.216595 10.314029 5.071994 3.908412 2.532101 1.534442 4.441884 0.000000 5.694587 5.873331 8.912306 10.129138 9.165510 7.601393 11.437197 10.591441 11.634925 6.398613 5.082229 3.896975 2.534216 5.425625 1.534453 0.000000 7.174897 7.125467 10.133425 11.427276 10.293503 8.908200 12.670832 11.656444 12.796905 7.606584 6.408011 5.068837 3.900541 6.796472 2.536743 1.535237 0.000000 8.073072 8.243265 11.429013 12.659257 11.614160 10.131561 13.958604 13.016280 14.109558 8.913194 7.616209 6.391406 5.068224 7.893205 3.896872 2.534012 1.527031 0.000000 5.371912 4.700500 1.117518 2.169828 2.172732 2.176224 2.776252 2.777610 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54.0772 9.0911 -1.2613 9.2378 -5.1609 12.8369 -9.4289 14.1944 -1.3699 -13171.5139 -1106.2676 -379.8900 -9.3386 32.0561 -36.0185 70.2728 -19.7414 40.0582 -2362.3800 -2205.4908 -320.2821 6.8785 -15.0749 8.0023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,15,9,7,8,13,4,5,12,6,10,3,11,14,1,2/E:(6,7)(9,10)/CRV:16.3,18.1/rA:48OO1CCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s12;s1s2s11;s13;s15;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318425 0.000000 5.139699 4.794671 0.000000 5.728404 5.680630 1.551505 0.000000 6.219218 5.923506 1.552437 2.540340 0.000000 3.672514 3.681953 1.549783 2.551763 2.583933 0.000000 7.229993 6.953218 2.573388 1.546891 2.980848 3.939481 0.000000 7.626090 7.154046 2.571639 2.975117 1.547964 3.959378 2.548422 0.000000 8.027620 7.769315 3.014335 2.554387 2.558356 4.450079 1.547369 1.546760 0.000000 3.525900 3.067345 2.600420 3.952091 3.171836 1.545622 5.168287 4.596807 5.475696 0.000000 2.431969 2.477792 3.990255 5.137502 4.627531 2.596528 6.502202 6.105909 6.906432 1.555552 0.000000 3.491396 3.090199 5.168367 6.481495 5.543256 3.962350 7.735908 6.966291 7.984664 2.568211 1.556319 0.000000 3.593761 3.671163 6.540177 7.740486 6.976862 5.194117 9.084387 8.441461 9.395638 3.968707 2.604373 1.544750 0.000000 1.405601 1.252215 4.471235 5.361324 5.491857 3.093403 6.767136 6.871530 7.475283 2.513776 1.521293 2.511743 3.064388 0.000000 5.106391 4.889624 7.735110 9.042450 8.000475 6.506140 10.305500 9.402039 10.497453 5.137332 3.976769 2.572327 1.545190 4.499000 0.000000 5.789201 5.868897 9.090818 10.318054 9.419857 7.769176 11.647950 10.858326 11.896935 6.500006 5.184256 3.957422 2.580375 5.476394 1.545331 0.000000 7.304571 7.182119 10.314906 11.619406 10.523844 9.077342 12.886380 11.905423 13.044257 7.718752 6.525952 5.154640 3.964325 6.894408 2.582348 1.545801 0.000000 8.205026 8.284784 11.651409 12.892917 11.918890 10.343093 14.214275 13.334983 14.423736 9.055952 7.760442 6.497308 5.156656 7.988784 3.960863 2.576289 1.544110 0.000000 5.391246 4.556436 1.113529 2.167020 2.168758 2.167781 2.808877 2.808604 3.377268 2.785177 4.217280 5.243534 6.668736 4.525765 7.782866 9.178417 10.346721 11.715849 0.000000 5.331780 5.273483 2.189355 1.108596 3.504116 2.768398 2.190521 3.983781 3.515535 4.177920 5.172687 6.589126 7.750361 5.074618 9.118306 10.323002 11.676678 12.894199 2.498990 0.000000 5.767390 6.137669 2.179853 1.111263 2.815816 2.772391 2.181294 3.384549 2.832194 4.258247 5.283580 6.683337 7.845067 5.609547 9.187832 10.399088 11.734390 12.959581 3.084089 1.780704 0.000000 6.269180 6.368572 2.178306 2.813552 1.111587 2.799894 3.389410 2.183650 2.836933 3.514327 4.767107 5.739472 7.060916 5.736004 8.122067 9.471817 10.606558 11.951606 3.083899 3.822648 2.632397 0.000000 6.219099 5.728663 2.199023 3.508717 1.107357 2.833959 3.987640 2.183629 3.512802 2.834193 4.286466 4.924395 6.404900 5.325060 7.275936 8.744036 9.749918 11.188437 2.508695 4.356669 3.829960 1.781458 0.000000 3.094735 3.162102 2.169739 2.691374 3.521447 1.109960 4.154362 4.735577 4.995280 2.177583 2.790901 4.267858 5.330774 2.698785 6.738102 7.895628 9.274677 10.463416 2.525401 2.440772 2.985872 3.773504 3.859876 0.000000 3.778222 4.378900 2.183980 2.827225 2.814620 1.110705 4.254789 4.245069 4.611337 2.183446 2.860180 4.249328 5.323503 3.529399 6.669698 7.846954 9.186548 10.394500 3.088353 3.167460 2.590019 2.572091 3.161875 1.776497 0.000000 7.445542 6.832596 2.850975 2.180285 3.393258 4.264456 1.110004 2.828085 2.179388 5.316436 6.693093 7.840728 9.229374 6.845519 10.396897 11.770060 12.968019 14.321721 2.632035 2.504297 3.094480 4.072408 4.222679 4.385332 4.820265 0.000000 7.786514 7.679751 3.529979 2.190439 3.986247 4.738088 1.107651 3.511839 2.193073 6.085210 7.323412 8.639342 9.925570 7.479534 11.207545 12.502362 13.787977 15.076642 3.817645 2.526497 2.504371 4.215525 5.035770 4.802866 4.929684 1.780048 0.000000 8.408796 7.989418 3.528426 3.980939 2.190180 4.767237 3.512052 1.107719 2.192579 5.243458 6.715574 7.436306 8.902911 7.641273 9.755718 11.222072 12.187508 13.634504 3.817435 5.032200 4.211100 2.507312 2.514679 5.649086 4.916523 3.838888 4.358303 0.000000 7.845537 7.044354 2.848393 3.387527 2.179924 4.282769 2.827210 1.110107 2.178660 4.737545 6.291559 7.048531 8.569333 6.952156 9.462485 10.954929 11.950950 13.411387 2.630641 4.218659 4.067727 3.095585 2.496403 4.960264 4.810625 2.653943 3.838360 1.779926 0.000000 8.138882 8.183249 3.424896 2.834594 2.838717 4.643338 2.180437 2.180038 1.110129 5.756771 7.082429 8.208991 9.548163 7.731215 10.683021 12.032497 13.206958 14.547837 4.064327 3.841674 2.659933 2.665496 3.839869 5.232687 4.534885 3.092322 2.503271 2.503546 3.091908 0.000000 9.074103 8.697324 4.018860 3.516626 3.519424 5.504407 2.193848 2.192767 1.107550 6.471206 7.938158 8.965628 10.407573 8.483449 11.465878 12.892448 14.002435 15.406628 4.199597 4.359190 3.843750 3.847919 4.353088 6.011734 5.714022 2.501884 2.538879 2.536929 2.500907 1.781006 0.000000 3.962247 2.786259 2.804726 4.200472 3.478219 2.184277 5.243445 4.682763 5.630284 1.108389 2.177629 2.823664 4.273999 2.714019 5.298813 6.709673 7.844214 9.221517 2.529639 4.327370 4.755736 4.104752 3.053044 2.562170 3.099580 5.156595 6.210523 5.390455 4.559141 6.107394 6.527164 0.000000 4.411085 4.055566 2.892209 4.341406 2.877512 2.188258 5.404463 4.312828 5.394671 1.106910 2.163815 2.708136 4.158671 3.452948 5.123081 6.551877 7.652331 9.046546 3.184526 4.806855 4.550361 3.120022 2.254344 3.096566 2.513791 5.622629 6.377707 4.747868 4.534211 5.607484 6.364297 1.782360 0.000000 2.403991 3.317919 4.276792 5.257353 4.807092 2.791420 6.693348 6.344415 7.038843 2.189682 1.106091 2.187700 2.823052 2.135333 4.247172 5.289408 6.686750 7.825289 4.754066 5.345312 5.168009 4.688355 4.578516 3.033828 2.606883 7.053545 7.433163 6.891064 6.708552 7.041387 8.116321 3.092010 2.554981 0.000000 3.970552 2.852522 5.283491 6.655464 5.716683 4.266103 7.802192 7.016263 8.095383 2.793105 2.179884 1.108087 2.183768 2.746648 2.829227 4.260138 5.298753 6.694195 5.122644 6.714083 7.029425 6.110962 5.033605 4.504953 4.796058 7.750033 8.748812 7.525439 6.922617 8.461943 9.009087 2.593662 3.020413 3.092973 0.000000 4.371724 4.093348 5.215969 6.607654 5.271839 4.159703 7.774490 6.672612 7.805993 2.741700 2.167201 1.108608 2.179143 3.456887 2.784252 4.237111 5.256139 6.667418 5.377576 6.893717 6.746627 5.388964 4.525012 4.717048 4.321953 7.940834 8.720761 6.988493 6.816739 7.974221 8.766461 3.121565 2.414316 2.528670 1.782240 0.000000 3.132427 3.151733 6.794024 7.890395 7.448830 5.407508 9.270339 8.896825 9.752133 4.309841 2.870021 2.183967 1.109226 2.734869 2.175369 2.797238 4.243183 5.260765 6.845060 7.743273 8.047555 7.596001 6.970345 5.316146 5.625987 9.356515 10.059788 9.466202 8.970139 9.952171 10.763937 4.491285 4.746792 3.188018 2.521953 3.096713 0.000000 3.545124 4.262705 6.700803 7.798368 7.085002 5.274114 9.201620 8.603643 9.477082 4.243903 2.813516 2.182513 1.109721 3.387393 2.181973 2.817996 4.257585 5.283879 7.003464 7.841444 7.745036 6.995684 6.596403 5.437180 5.171387 9.473973 9.984186 9.027393 8.868762 9.501274 10.528356 4.792864 4.368491 2.578584 3.098718 2.551239 1.775941 0.000000 5.729855 5.581292 7.760799 9.122936 7.809118 6.618472 10.326758 9.183282 10.354806 5.223250 4.246161 2.807090 2.181244 5.082109 1.110433 2.180366 2.808712 4.250603 7.873543 9.330574 9.218644 7.866861 7.010355 7.021155 6.699911 10.469243 11.260234 9.415691 9.292913 10.492007 11.305164 5.468871 4.971656 4.415109 3.174969 2.560270 3.092834 2.533530 0.000000 5.478093 4.773885 7.819775 9.181412 8.117824 6.706390 10.365916 9.434336 10.583989 5.256620 4.268786 2.791808 2.179535 4.661053 1.110068 2.179672 2.813263 4.249400 7.709925 9.229157 9.455497 8.384223 7.339561 6.910833 7.040054 10.339983 11.306052 9.812891 9.364352 10.880136 11.500930 5.183955 5.285676 4.785453 2.593370 3.086250 2.534681 3.096336 1.776608 0.000000 5.514814 5.552250 9.268144 10.424603 9.767784 7.908237 11.785924 11.207996 12.172937 6.707851 5.319507 4.244463 2.811612 5.295438 2.180326 1.110148 2.179305 2.799621 9.298636 10.311265 10.547935 9.872107 9.159112 7.880642 8.052160 11.861054 12.602016 11.666289 11.261804 12.349385 13.173565 6.841905 6.934538 5.492894 4.435903 4.771375 2.570777 3.148592 3.095998 2.532289 0.000000 5.755833 6.254483 9.214934 10.368495 9.510702 7.829189 11.747694 10.996035 11.971525 6.678503 5.296450 4.252058 2.807987 5.662925 2.181380 1.110288 2.180062 2.805400 9.431890 10.396664 10.330910 9.434062 8.896573 7.971761 7.751221 11.970574 12.556447 11.333568 11.201563 12.005719 13.000748 7.057939 6.696489 5.167163 4.798270 4.448826 3.115427 2.589154 2.539457 3.096171 1.775941 0.000000 7.749478 7.669135 10.333291 11.680493 10.378586 9.156431 12.902392 11.733524 12.929034 7.775443 6.691658 5.275257 4.250744 7.286327 2.811412 2.178528 1.109281 2.182125 10.415208 11.841352 11.755979 10.410924 9.553594 9.480249 9.205659 13.025881 13.829354 11.917346 11.818134 13.051450 13.870855 7.960643 7.551370 6.791221 5.492660 5.140886 4.776809 4.443589 2.580879 3.140559 3.093342 2.532083 0.000000 7.569729 7.104075 10.374453 11.724515 10.607676 9.218494 12.930885 11.925024 13.108860 7.794510 6.704857 5.263266 4.249092 7.000671 2.805374 2.178024 1.109259 2.181742 10.288108 11.761151 11.941657 10.802811 9.791116 9.398838 9.455211 12.918791 13.864731 12.226534 11.867624 13.361626 14.025825 7.763205 7.756447 7.037850 5.172549 5.415689 4.438207 4.788241 3.123625 2.579435 2.534531 3.093561 1.774742 0.000000 0.997066 2.384137 5.695719 6.148773 6.909715 4.333398 7.612648 8.241651 8.553122 4.281043 3.293487 4.249518 4.244819 1.969759 5.681432 6.239300 7.738165 8.545845 5.837127 5.588801 6.258097 7.030090 6.962728 3.564937 4.542243 7.749060 8.098966 9.091848 8.391713 8.718297 9.565531 4.543093 5.246599 3.391813 4.560082 5.213376 3.565571 4.291723 6.421996 5.956760 5.798294 6.265765 8.293536 7.944467 0.000000 9.254152 9.216434 12.514028 13.802207 12.712679 11.255103 15.084875 14.092395 15.239312 9.917016 8.688232 7.351493 6.097118 8.968334 4.780828 3.539926 2.204762 1.105629 12.546294 13.836543 13.891351 12.765768 11.928493 11.418774 11.328031 15.167748 15.976771 14.344183 14.138012 15.381375 16.198302 10.038066 9.845461 8.789562 7.477449 7.440965 6.252545 6.272068 4.938095 4.939334 3.816976 3.821280 2.530226 2.530427 9.600286 0.000000 8.224963 8.602508 11.789577 12.975558 12.030202 10.430303 14.337619 13.485950 14.525522 9.225497 7.877733 6.720345 5.315332 8.160053 4.285639 2.843071 2.198417 1.106538 11.955592 12.996024 12.947622 11.961472 11.345869 10.563771 10.364953 14.527794 15.163711 13.763654 13.651368 14.566222 15.537057 9.517074 9.190870 7.786090 7.085819 6.841454 5.477830 5.208445 4.478271 4.815659 3.160304 2.619320 2.549029 3.108370 8.607756 1.787366 0.000000 8.055443 8.099779 11.825623 13.015347 12.229127 10.485080 14.363180 13.653325 14.686381 9.241397 7.888999 6.710583 5.314047 7.904703 4.281262 2.842860 2.197763 1.106496 11.843970 12.922580 13.117486 12.305784 11.547177 10.490421 10.588604 14.430933 15.196047 14.033158 13.693807 14.846153 15.675921 9.351112 9.360667 8.003603 6.838626 7.051027 5.183717 5.507531 4.812844 4.467056 2.612940 3.169103 3.108157 2.546915 8.270658 1.787297 1.785692 0.000000 0.9531201 0.1054006 0.0979917 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= 224 224 225 225 226 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 14196 NPrTT= 69846 LenC2= 11318 LenP2D= 35033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.08D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 224 225 225 225 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -776.576592490743 -776.773514111986 -0.196921621243 -777.018484711673 -0.244970599686 -776.036373878137 0.982110833535 -776.999532222776 -0.963158344638 -777.115554590565 -0.116022367789 -777.115790908565 -0.000236318000 -777.116044852356 -0.000253943791 -777.116059524069 -0.000014671714 -777.116324968260 -0.000265444191 -777.116326851822 -0.000001883562 -777.116326410338 0.000000441484 -777.116326949235 -0.000000538897 -777.116326967368 -0.000000018134 -777.116326967935 -0.000000000566 -777.116326967987 -0.000000000053 -777.116326967998 -0.000000000010 -777.116326968 17 7.735558365761e+02 -4.452949293043e+03 1.579823564114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194326 IEndB= 194326 NGot= 402653184 MDV= 402533339 LenX= 402533339 LenY= 402475298 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. 4.20055054e-02 -2.82979167e-01 4.98480501e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002020985 0.009208233 0.030454379 0.001031247 0.012775398 -0.070404888 -0.002357795 0.006208739 0.005937446 0.001180435 0.001319025 -0.004719621 -0.002488349 -0.002309141 -0.004940648 0.002584520 0.001232993 -0.005600617 0.006875581 0.005036599 0.001891370 0.001155285 -0.008132127 0.001651568 0.006070268 -0.002538103 -0.001247909 0.001469510 -0.003386631 -0.000505022 0.001402443 -0.008431639 -0.000235588 -0.001336897 -0.001523924 -0.000943529 0.000179681 -0.002455194 -0.003884153 -0.000374399 -0.013064758 0.055226175 -0.000413643 0.004701516 0.003589338 -0.000747401 -0.004124843 -0.004088988 -0.001089428 0.000255102 0.000228917 -0.005685688 -0.002395172 -0.001290102 -0.000085052 0.000161447 0.003147071 -0.001248980 0.001654526 -0.001110211 -0.000704430 -0.001466872 0.002780396 0.000706083 0.001900077 0.002745882 -0.000497753 -0.001528238 -0.000724771 0.000105255 0.000786673 -0.001561067 0.000164482 -0.001849174 0.001764874 -0.001106170 -0.000801198 -0.001792657 0.001689863 0.000807078 0.000403577 0.000467581 -0.001784353 0.000496480 -0.000248129 0.001262641 -0.001864640 -0.001186519 0.000453957 0.001997673 0.001577286 -0.000716545 -0.000555489 -0.000578908 0.001738772 0.000850564 -0.002019700 0.001388829 0.001651725 -0.000031244 0.002351335 -0.010784606 0.000307665 0.001596945 0.000899006 0.000457559 0.000090796 0.002043813 -0.000672152 0.000314217 -0.001248737 0.000599730 -0.001273186 0.000930323 0.000421365 -0.001572220 0.001419373 -0.000190605 0.001265081 -0.000990175 -0.000247528 0.001352111 -0.001474588 0.000382335 -0.001479938 0.001625023 0.001079321 -0.000738194 0.000839927 0.000684526 0.000955044 -0.000775288 0.000168268 0.000635334 -0.005169109 -0.005956159 -0.003291167 -0.001959884 0.001093394 -0.001220268 0.006676951 -0.000565770 0.006630419 -0.001379562 0.070404888 0.008485688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -777.125528731662 -777.125563514551 -0.000034782889 -777.125793032016 -0.000229517465 -777.125794048067 -0.000001016051 -777.125794403943 -0.000000355876 -777.125794685770 -0.000000281827 -777.125794782896 -0.000000097126 -777.125794788557 -0.000000005662 -777.125794788601 -0.000000000043 -777.125794788618 -0.000000000018 -777.125794789 10 7.729339741880e+02 -4.423684182397e+03 1.565558876865e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194326 IEndB= 194326 NGot= 402653184 MDV= 402533339 LenX= 402533339 LenY= 402475298 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808444 -18.762884 -10.031222 -9.916757 -9.896807 -9.895239 -9.891721 -9.888394 -9.886527 -9.886065 -9.886003 -9.884078 -9.883830 -9.883111 -9.883012 -9.882658 -9.881799 -9.877420 -1.012390 -0.931570 -0.753599 -0.741896 -0.718694 -0.693663 -0.673702 -0.658812 -0.636287 -0.615130 -0.581237 -0.559522 -0.537772 -0.523581 -0.510700 -0.506890 -0.502378 -0.485630 -0.456594 -0.421673 -0.418371 -0.411535 -0.406291 -0.390355 -0.386936 -0.384109 -0.378194 -0.375133 -0.366343 -0.359063 -0.351896 -0.348778 -0.335667 -0.331433 -0.326187 -0.322640 -0.317279 -0.304083 -0.299750 -0.298261 -0.292601 -0.289113 -0.287927 -0.279837 -0.278112 -0.277223 -0.272396 -0.271215 -0.264959 -0.263610 -0.247555 -0.243369 -0.228890 -0.048855 0.038928 0.081977 0.088365 0.091105 0.095666 0.096413 0.105151 0.107251 0.111511 0.115421 0.117764 0.124398 0.128430 0.135294 0.140753 0.145253 0.148407 0.152795 0.154073 0.157998 0.161406 0.163923 0.175795 0.177878 0.179231 0.182014 0.183840 0.190595 0.194691 0.195828 0.196938 0.200359 0.201023 0.203418 0.206054 0.216380 0.218749 0.224329 0.227512 0.232584 0.234953 0.242730 0.243385 0.250599 0.256428 0.263170 0.267874 0.275923 0.280270 0.286785 0.292360 0.306557 0.308269 0.310257 0.317867 0.321531 0.328952 0.333522 0.343168 0.350505 0.353418 0.357702 0.369175 0.373589 0.377009 0.377969 0.387078 0.397096 0.404782 0.414104 0.428614 0.436757 0.441839 0.449420 0.455216 0.468569 0.481937 0.485583 0.487707 0.495344 0.505306 0.507631 0.520282 0.521431 0.531946 0.539665 0.542811 0.551787 0.557556 0.580472 0.600586 0.629856 0.649316 0.668207 0.691274 0.721653 0.727135 0.759394 0.771802 0.821315 0.829724 0.830999 0.848125 0.858525 0.884799 0.906654 0.912159 0.929252 0.947052 0.964032 0.969305 0.979968 0.984039 1.002359 1.010410 1.020778 1.023000 1.038953 1.041474 1.056383 1.069076 1.080690 1.085525 1.090278 1.097275 1.114424 1.118865 1.141943 1.157731 1.163737 1.166931 1.173280 1.178201 1.190351 1.196513 1.206458 1.211051 1.236892 1.251439 1.278362 1.297119 1.332542 1.349497 1.401492 1.441959 1.454194 1.518917 1.597580 1.663047 1.736346 22.411060 22.483388 22.519339 22.569308 22.586157 22.609939 22.613866 22.631838 22.654872 22.673760 22.678163 22.685607 22.691489 22.696368 22.702024 22.712666 41.468261 41.549753 29.115986 29.116998 15.956906 15.956704 15.957474 15.957266 15.958902 15.957716 15.957081 15.958040 15.958958 15.958230 15.958460 15.958967 15.957925 15.957762 15.957656 15.957719 2.508881 2.857334 1.324549 1.341017 1.336513 1.355042 1.410346 1.394802 1.421717 1.577099 1.549463 1.436975 1.372523 1.451186 1.200237 1.418787 1.483659 1.071152 1.202412 0.984962 0.950285 1.565715 1.728054 1.050497 1.110443 1.055055 1.080813 1.080125 1.166522 1.325854 1.134030 1.492361 1.304001 1.380282 1.349389 1.165461 1.413590 1.147088 1.326441 1.290963 1.175914 1.175327 1.230135 1.089825 1.183915 1.155649 2.263974 1.022276 1.390999 1.188087 1.375569 1.447042 2.393901 2.324754 1.533300 1.040193 1.039492 0.986551 1.156591 1.038673 1.010783 1.039446 1.113886 1.109034 1.085046 1.422800 1.226245 1.231235 0.910969 1.387833 1.068870 1.393500 1.146158 1.053545 1.100275 1.228917 1.497504 1.181377 1.163666 1.046139 1.305781 1.228976 1.337874 1.224931 1.273355 1.298541 1.271255 1.412609 1.338447 1.222898 1.327782 1.232299 1.154321 1.424828 1.291390 1.414804 1.424148 1.554610 1.498729 1.458916 1.501518 1.513795 1.282086 2.013056 1.399406 1.284020 1.287167 1.225847 1.663275 1.605881 1.530161 1.591629 1.722936 1.645315 1.614466 1.539054 1.608196 1.640814 1.650916 1.409426 1.721254 1.882136 1.870939 1.815532 2.116726 2.549252 2.097844 1.998741 1.767728 2.280189 2.571844 2.547589 2.425798 2.598562 2.374254 2.018307 2.407516 2.467011 2.040430 2.253507 2.015513 1.967660 2.078114 2.192483 1.882215 1.717264 2.017368 1.983105 2.618634 1.581696 1.994530 2.572598 1.911601 2.864665 2.897851 2.690745 2.942557 3.043532 2.402478 3.064763 2.731345 3.052608 3.039125 3.075030 2.994668 3.027352 3.083926 2.532124 3.038305 3.038321 3.091336 2.936894 2.870001 2.675775 2.817965 2.876964 2.666253 2.586040 2.646065 2.628408 2.650856 2.614476 2.668429 2.648412 2.730315 2.636331 2.582910 2.683849 2.572158 2.670772 2.638455 2.668456 2.665533 2.717161 2.860780 2.843594 2.694746 2.767363 2.853402 2.904710 2.896178 3.239042 4.648414 5.114843 57.406278 57.417135 57.416343 57.415669 57.416054 57.411673 57.411855 57.406540 57.394563 57.386424 57.363343 57.387205 57.382519 57.376559 57.384700 57.377359 105.852947 105.840877 7.729339741880D+02 PT7662.700S 2018-04-24T16:07:13.000+02:00 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 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0.15371 -0.04938 -0.51764 -0.00242 -0.07066 -0.29427 0.10883 0.31785 0.04261 0.06862 0.00035 0.00083 -0.00542 0.16661 0.27733 0.26992 0.19213 0.03508 0.13879 0.09793 -0.06052 0.02315 0.01539 0.01311 0.02566 -0.01490 -0.01394 -0.05452 0.04066 0.05845 -0.04167 0.05745 -0.07735 0.07444 0.02140 -0.00122 0.00198 0.00719 0.00430 0.00133 -0.00113 -0.00136 -0.00180 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13240 0.85932 0.95684 0.89000 1.25598 1.00361 1.17695 0.51183 0.21987 0.40928 1.13254 0.85915 0.97688 0.84834 1.02372 1.28150 1.07095 0.37986 0.43185 0.23382 1.17434 0.81411 0.72222 0.55821 0.85845 0.85613 0.89380 -0.01134 -0.01840 0.11210 1.17431 0.81419 0.72178 0.63822 0.86042 0.89433 0.89805 0.07151 0.18605 0.19669 1.17430 0.81422 0.72223 0.63551 0.88134 0.87380 0.89937 0.12557 0.12398 0.20317 1.17430 0.81412 0.71991 0.67096 0.86100 0.89855 0.89737 0.05508 0.17981 0.18061 1.17430 0.81424 0.72247 0.62816 0.87888 0.86962 0.90333 0.12682 0.09223 0.19339 1.17431 0.81424 0.72233 0.63053 0.85422 0.89690 0.90049 0.05993 0.16155 0.18977 1.17431 0.81428 0.72381 0.62079 0.88885 0.85856 0.90314 0.14044 0.07079 0.18793 1.17429 0.81415 0.72099 0.65943 0.84395 0.89722 0.91449 0.05185 0.19899 0.18761 1.17430 0.81402 0.72503 0.59705 0.87841 0.83283 0.92341 0.01513 0.00551 0.13681 1.17431 0.81416 0.72211 0.65536 0.85089 0.88466 0.91658 0.05445 0.18567 0.19189 1.17429 0.81419 0.72205 0.63021 0.85730 0.89398 0.90649 0.04484 0.15429 0.18081 1.17473 0.81381 0.81078 0.28514 0.69720 0.88897 0.82028 0.19972 0.10618 0.07354 1.17431 0.81421 0.72320 0.62252 0.86030 0.88639 0.90571 0.04482 0.15628 0.18612 1.17432 0.81423 0.72469 0.61333 0.85848 0.88775 0.90367 0.04410 0.15310 0.18300 1.17431 0.81428 0.72441 0.60748 0.85339 0.88913 0.90643 0.04535 0.15999 0.18252 1.17426 0.81436 0.72493 0.68438 0.87819 0.90937 0.91110 0.15901 0.21802 0.22311 0.51528 0.29115 0.51520 0.28633 0.51300 0.29674 0.51271 0.30100 0.51735 0.27589 0.51511 0.27452 0.51289 0.28821 0.51355 0.29358 0.51517 0.28918 0.51513 0.28926 0.51332 0.29592 0.51336 0.29962 0.51538 0.28641 0.51093 0.26520 0.51535 0.26829 0.51257 0.24912 0.51145 0.26402 0.51351 0.28216 0.51472 0.27666 0.51341 0.29017 0.51361 0.29790 0.51345 0.29196 0.51344 0.29615 0.51358 0.29783 0.51422 0.29127 0.51414 0.28969 0.47406 0.15685 0.51140 0.27312 0.51095 0.27940 0.51090 0.27871 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.416067 -0.238613 0.040380 -0.455539 -0.453493 -0.451694 -0.403457 -0.404256 -0.382894 -0.462977 -0.102502 -0.450086 -0.378459 0.129643 -0.373857 -0.356667 -0.357289 -0.696728 0.193576 0.198472 0.190259 0.186292 0.206764 0.210372 0.198899 0.192869 0.195650 0.195609 0.190759 0.187023 0.198211 0.223872 0.216361 0.238315 0.224528 0.204326 0.208618 0.196428 0.188490 0.194581 0.190415 0.188583 0.194512 0.196170 0.369086 0.215485 0.209642 0.210389 0.00000 2.17427882e-02 -2.63584665e-01 5.03147437e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0553 -0.6700 1.2789 1.4448 -112.1646 -109.7370 -118.8893 0.0259 -0.4236 2.3858 1.4324 3.8600 -5.2923 0.0259 -0.4236 2.3858 28.5810 58.1940 4.6896 -0.9572 7.4211 -5.6365 11.1070 -8.8381 8.1197 -0.0386 -13658.8345 -1077.4237 -358.2605 16.4187 40.4922 -36.2037 18.8586 -0.9978 8.7714 -2452.0972 -2287.8160 -312.7540 -8.9777 -2.6187 8.7044 0 -777.1257948 4.043E-9 4.056E-6 1.0649214,2.8697936,-3.9347149,0.0192722,-0.3149554,1.7737859 C01[X(C16H30O2)] 0.0217428 -0.2635847 0.5031474 @ 0.000002107 -0.000010752 -0.000007014 -0.000002989 0.000002125 0.000006558 -0.000000346 -0.000001469 -0.000002314 0.000003038 -0.000001622 -0.000000424 0.000000916 0.000001750 -0.000007903 -0.000001615 0.000001080 0.000000496 -0.000003683 -0.000000537 -0.000001564 -0.000000360 0.000000738 -0.000008429 -0.000001807 -0.000001027 -0.000004725 0.000003321 0.000001008 -0.000001197 -0.000012642 0.000000701 0.000000992 0.000002421 -0.000000305 0.000003206 0.000002063 0.000003196 0.000000887 0.000001249 0.000009709 0.000020576 0.000001125 -0.000000378 0.000000297 -0.000000652 0.000002586 0.000002832 0.000001043 0.000000552 0.000001249 0.000001253 0.000002066 0.000002906 0.000000038 0.000003050 -0.000000707 0.000000326 -0.000000721 0.000003553 0.000001244 -0.000004560 -0.000000705 0.000000641 -0.000006432 -0.000006854 0.000001192 -0.000000223 -0.000006911 0.000000068 -0.000001060 0.000006397 0.000000903 -0.000003594 0.000000809 -0.000000484 0.000004940 -0.000001255 0.000001056 -0.000002171 -0.000000396 0.000001440 -0.000001042 -0.000011770 -0.000001625 0.000002567 -0.000007404 0.000001439 -0.000005166 -0.000005553 -0.000001216 -0.000000072 -0.000007734 0.000000361 0.000001100 -0.000003110 -0.000001854 0.000000705 -0.000004636 -0.000000805 -0.000004196 0.000003368 -0.000000531 0.000004460 0.000000278 0.000000879 -0.000002172 -0.000003251 0.000000197 0.000002965 0.000005537 0.000000708 -0.000004324 0.000002926 0.000000490 -0.000000888 -0.000002179 -0.000001167 0.000004855 0.000000629 0.000000319 0.000001482 0.000005685 0.000000970 -0.000003201 0.000003063 -0.000000089 -0.000000048 -0.000002337 -0.000001419 0.000004941 0.000000995 0.000001385 -0.000001184 0.000014882 0.000000208 0.000001969 0.000001457 0.000001100 -0.000003276 0.000002561 -0.000000219 0.000001876 0.000006231 224.1699999999999 AuxInfo=1/0/N:18,17,16,15,9,7,8,13,4,5,12,6,10,3,11,14,1,2/E:(6,7)(9,10)/CRV:16.3,18.1/rA:48OO1CCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s12;s1s2s11;s13;s15;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000292833 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,16,15,9,7,8,13,4,5,12,6,10,3,11,14,1,2/E:(6,7)(9,10)/CRV:16.3,18.1/rA:48OO1CCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s12;s1s2s11;s13;s15;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9362.inp" -scrdir="/scratch/" chk=000292833-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 000292833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.032837 0.008055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.525822e-09 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.0655030592 240 552 240 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,15,9,7,8,13,4,5,12,6,10,3,11,14,1,2/E:(6,7)(9,10)/CRV:16.3,18.1/rA:48OO1CCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s12;s1s2s11;s13;s15;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318426 0.000000 5.139699 4.794671 0.000000 5.728403 5.680631 1.551504 0.000000 6.219219 5.923506 1.552438 2.540340 0.000000 3.672514 3.681954 1.549783 2.551763 2.583933 0.000000 7.229993 6.953218 2.573388 1.546892 2.980848 3.939481 0.000000 7.626090 7.154046 2.571640 2.975118 1.547963 3.959378 2.548423 0.000000 8.027620 7.769315 3.014335 2.554387 2.558356 4.450079 1.547368 1.546761 0.000000 3.525900 3.067345 2.600420 3.952091 3.171837 1.545623 5.168288 4.596807 5.475696 0.000000 2.431968 2.477792 3.990255 5.137502 4.627531 2.596528 6.502202 6.105909 6.906432 1.555552 0.000000 3.491397 3.090199 5.168367 6.481495 5.543256 3.962350 7.735908 6.966290 7.984664 2.568210 1.556319 0.000000 3.593760 3.671163 6.540177 7.740485 6.976862 5.194117 9.084387 8.441460 9.395638 3.968707 2.604373 1.544750 0.000000 1.405602 1.252216 4.471235 5.361324 5.491858 3.093403 6.767136 6.871530 7.475283 2.513776 1.521293 2.511743 3.064387 0.000000 5.106391 4.889624 7.735110 9.042449 8.000475 6.506140 10.305500 9.402039 10.497453 5.137332 3.976769 2.572327 1.545191 4.499000 0.000000 5.789201 5.868897 9.090818 10.318054 9.419857 7.769176 11.647951 10.858325 11.896935 6.500006 5.184256 3.957422 2.580375 5.476394 1.545332 0.000000 7.304571 7.182118 10.314906 11.619406 10.523844 9.077342 12.886381 11.905423 13.044257 7.718751 6.525952 5.154640 3.964325 6.894408 2.582348 1.545802 0.000000 8.205026 8.284783 11.651409 12.892917 11.918890 10.343093 14.214275 13.334982 14.423736 9.055951 7.760441 6.497308 5.156656 7.988783 3.960863 2.576289 1.544110 0.000000 5.391246 4.556437 1.113529 2.167020 2.168758 2.167781 2.808877 2.808603 3.377267 2.785177 4.217280 5.243534 6.668736 4.525765 7.782866 9.178417 10.346721 11.715849 0.000000 5.331780 5.273483 2.189354 1.108595 3.504116 2.768397 2.190521 3.983781 3.515534 4.177919 5.172686 6.589125 7.750361 5.074618 9.118306 10.323002 11.676677 12.894199 2.498990 0.000000 5.767390 6.137669 2.179853 1.111263 2.815816 2.772391 2.181294 3.384550 2.832194 4.258247 5.283580 6.683337 7.845067 5.609547 9.187832 10.399088 11.734390 12.959581 3.084089 1.780703 0.000000 6.269179 6.368572 2.178306 2.813551 1.111587 2.799893 3.389410 2.183650 2.836933 3.514327 4.767107 5.739471 7.060915 5.736004 8.122066 9.471817 10.606558 11.951605 3.083898 3.822647 2.632397 0.000000 6.219099 5.728663 2.199023 3.508716 1.107357 2.833959 3.987640 2.183628 3.512802 2.834193 4.286466 4.924395 6.404900 5.325060 7.275936 8.744037 9.749918 11.188437 2.508695 4.356668 3.829959 1.781458 0.000000 3.094735 3.162103 2.169738 2.691374 3.521447 1.109959 4.154363 4.735577 4.995279 2.177583 2.790901 4.267858 5.330774 2.698786 6.738102 7.895628 9.274677 10.463415 2.525401 2.440772 2.985872 3.773503 3.859875 0.000000 3.778222 4.378901 2.183980 2.827225 2.814620 1.110706 4.254790 4.245069 4.611337 2.183446 2.860180 4.249327 5.323503 3.529399 6.669698 7.846954 9.186548 10.394500 3.088354 3.167460 2.590019 2.572090 3.161875 1.776497 0.000000 7.445541 6.832596 2.850975 2.180285 3.393258 4.264456 1.110004 2.828085 2.179387 5.316436 6.693093 7.840727 9.229373 6.845519 10.396896 11.770060 12.968019 14.321720 2.632034 2.504296 3.094480 4.072407 4.222678 4.385332 4.820265 0.000000 7.786514 7.679751 3.529979 2.190439 3.986247 4.738088 1.107650 3.511840 2.193073 6.085210 7.323412 8.639342 9.925570 7.479534 11.207545 12.502362 13.787977 15.076642 3.817645 2.526497 2.504371 4.215525 5.035770 4.802866 4.929684 1.780048 0.000000 8.408796 7.989419 3.528427 3.980939 2.190179 4.767237 3.512052 1.107719 2.192580 5.243458 6.715574 7.436305 8.902911 7.641273 9.755717 11.222071 12.187508 13.634504 3.817435 5.032200 4.211101 2.507312 2.514679 5.649086 4.916523 3.838888 4.358303 0.000000 7.845537 7.044354 2.848394 3.387527 2.179924 4.282769 2.827209 1.110107 2.178660 4.737545 6.291559 7.048531 8.569333 6.952156 9.462484 10.954929 11.950950 13.411387 2.630641 4.218659 4.067727 3.095585 2.496403 4.960264 4.810625 2.653942 3.838360 1.779926 0.000000 8.138882 8.183250 3.424897 2.834595 2.838717 4.643338 2.180438 2.180039 1.110130 5.756771 7.082429 8.208991 9.548163 7.731216 10.683021 12.032498 13.206958 14.547837 4.064327 3.841674 2.659933 2.665497 3.839869 5.232687 4.534885 3.092322 2.503271 2.503546 3.091908 0.000000 9.074103 8.697324 4.018860 3.516626 3.519424 5.504407 2.193847 2.192768 1.107550 6.471206 7.938158 8.965628 10.407573 8.483449 11.465877 12.892448 14.002435 15.406628 4.199597 4.359190 3.843750 3.847919 4.353088 6.011733 5.714022 2.501884 2.538879 2.536930 2.500907 1.781007 0.000000 3.962247 2.786260 2.804726 4.200472 3.478219 2.184276 5.243446 4.682762 5.630283 1.108388 2.177629 2.823664 4.273999 2.714019 5.298813 6.709674 7.844214 9.221517 2.529639 4.327369 4.755736 4.104751 3.053043 2.562169 3.099580 5.156595 6.210523 5.390455 4.559141 6.107394 6.527164 0.000000 4.411085 4.055566 2.892209 4.341405 2.877512 2.188258 5.404463 4.312828 5.394671 1.106910 2.163815 2.708135 4.158671 3.452947 5.123081 6.551877 7.652331 9.046545 3.184526 4.806854 4.550361 3.120022 2.254344 3.096565 2.513791 5.622628 6.377707 4.747867 4.534210 5.607484 6.364297 1.782360 0.000000 2.403991 3.317920 4.276793 5.257354 4.807092 2.791421 6.693349 6.344415 7.038844 2.189683 1.106091 2.187700 2.823051 2.135333 4.247172 5.289408 6.686750 7.825288 4.754066 5.345312 5.168009 4.688354 4.578516 3.033828 2.606883 7.053545 7.433163 6.891065 6.708553 7.041388 8.116321 3.092010 2.554982 0.000000 3.970552 2.852522 5.283491 6.655463 5.716683 4.266103 7.802192 7.016263 8.095383 2.793105 2.179884 1.108088 2.183768 2.746648 2.829227 4.260139 5.298753 6.694195 5.122644 6.714082 7.029425 6.110961 5.033604 4.504953 4.796058 7.750032 8.748812 7.525438 6.922616 8.461943 9.009087 2.593661 3.020413 3.092973 0.000000 4.371724 4.093348 5.215970 6.607655 5.271840 4.159703 7.774490 6.672612 7.805994 2.741701 2.167201 1.108607 2.179142 3.456887 2.784251 4.237110 5.256139 6.667417 5.377577 6.893717 6.746628 5.388964 4.525013 4.717048 4.321953 7.940834 8.720761 6.988493 6.816740 7.974221 8.766462 3.121565 2.414316 2.528670 1.782239 0.000000 3.132427 3.151732 6.794023 7.890395 7.448830 5.407508 9.270339 8.896824 9.752133 4.309841 2.870020 2.183967 1.109226 2.734868 2.175369 2.797238 4.243184 5.260765 6.845060 7.743272 8.047554 7.596001 6.970345 5.316146 5.625986 9.356514 10.059787 9.466202 8.970139 9.952171 10.763937 4.491285 4.746792 3.188018 2.521953 3.096712 0.000000 3.545125 4.262706 6.700803 7.798369 7.085003 5.274115 9.201621 8.603643 9.477082 4.243903 2.813516 2.182514 1.109721 3.387393 2.181974 2.817995 4.257585 5.283878 7.003464 7.841444 7.745037 6.995684 6.596403 5.437181 5.171388 9.473973 9.984187 9.027393 8.868763 9.501275 10.528356 4.792865 4.368491 2.578585 3.098718 2.551239 1.775942 0.000000 5.729855 5.581292 7.760799 9.122936 7.809118 6.618472 10.326758 9.183282 10.354806 5.223250 4.246161 2.807090 2.181244 5.082108 1.110433 2.180366 2.808713 4.250604 7.873543 9.330573 9.218644 7.866860 7.010355 7.021154 6.699911 10.469242 11.260234 9.415690 9.292912 10.492007 11.305164 5.468870 4.971656 4.415108 3.174969 2.560270 3.092834 2.533529 0.000000 5.478093 4.773884 7.819775 9.181412 8.117824 6.706390 10.365916 9.434335 10.583988 5.256620 4.268786 2.791808 2.179536 4.661053 1.110068 2.179673 2.813263 4.249400 7.709925 9.229157 9.455497 8.384222 7.339561 6.910833 7.040054 10.339982 11.306052 9.812890 9.364351 10.880136 11.500930 5.183954 5.285676 4.785453 2.593370 3.086250 2.534681 3.096336 1.776608 0.000000 5.514814 5.552250 9.268144 10.424603 9.767784 7.908237 11.785924 11.207996 12.172937 6.707851 5.319506 4.244463 2.811612 5.295438 2.180326 1.110147 2.179305 2.799621 9.298636 10.311264 10.547934 9.872107 9.159111 7.880641 8.052160 11.861053 12.602016 11.666288 11.261803 12.349385 13.173564 6.841905 6.934538 5.492893 4.435904 4.771374 2.570778 3.148592 3.095997 2.532288 0.000000 5.755834 6.254483 9.214935 10.368495 9.510702 7.829190 11.747695 10.996035 11.971525 6.678504 5.296451 4.252059 2.807987 5.662925 2.181381 1.110288 2.180062 2.805399 9.431891 10.396665 10.330911 9.434062 8.896574 7.971761 7.751222 11.970574 12.556448 11.333568 11.201563 12.005720 13.000748 7.057939 6.696490 5.167163 4.798271 4.448826 3.115428 2.589154 2.539457 3.096172 1.775940 0.000000 7.749478 7.669134 10.333291 11.680493 10.378586 9.156431 12.902393 11.733524 12.929034 7.775443 6.691658 5.275257 4.250744 7.286326 2.811412 2.178528 1.109281 2.182124 10.415209 11.841352 11.755979 10.410924 9.553594 9.480249 9.205658 13.025881 13.829354 11.917346 11.818134 13.051450 13.870855 7.960643 7.551371 6.791220 5.492660 5.140885 4.776809 4.443589 2.580879 3.140559 3.093341 2.532082 0.000000 7.569729 7.104074 10.374452 11.724515 10.607676 9.218494 12.930885 11.925023 13.108860 7.794509 6.704857 5.263266 4.249092 7.000671 2.805374 2.178025 1.109259 2.181742 10.288108 11.761151 11.941657 10.802811 9.791116 9.398838 9.455211 12.918791 13.864731 12.226534 11.867623 13.361626 14.025825 7.763205 7.756447 7.037850 5.172550 5.415688 4.438207 4.788241 3.123625 2.579435 2.534531 3.093561 1.774742 0.000000 0.997066 2.384137 5.695719 6.148773 6.909715 4.333398 7.612649 8.241651 8.553122 4.281043 3.293486 4.249518 4.244818 1.969760 5.681432 6.239299 7.738165 8.545845 5.837128 5.588801 6.258097 7.030089 6.962728 3.564937 4.542243 7.749060 8.098966 9.091849 8.391713 8.718297 9.565532 4.543093 5.246599 3.391813 4.560082 5.213376 3.565571 4.291724 6.421996 5.956759 5.798294 6.265765 8.293536 7.944467 0.000000 9.254153 9.216434 12.514029 13.802208 12.712679 11.255104 15.084876 14.092395 15.239313 9.917016 8.688233 7.351494 6.097118 8.968334 4.780829 3.539926 2.204762 1.105629 12.546295 13.836543 13.891352 12.765768 11.928494 11.418774 11.328032 15.167748 15.976772 14.344183 14.138013 15.381376 16.198303 10.038067 9.845461 8.789562 7.477450 7.440965 6.252546 6.272068 4.938096 4.939335 3.816976 3.821280 2.530226 2.530428 9.600286 0.000000 8.224963 8.602508 11.789577 12.975558 12.030203 10.430304 14.337620 13.485950 14.525523 9.225497 7.877733 6.720345 5.315332 8.160053 4.285640 2.843071 2.198418 1.106538 11.955592 12.996024 12.947622 11.961472 11.345869 10.563771 10.364954 14.527794 15.163711 13.763654 13.651368 14.566222 15.537058 9.517074 9.190870 7.786091 7.085819 6.841454 5.477831 5.208445 4.478272 4.815660 3.160304 2.619320 2.549029 3.108370 8.607756 1.787366 0.000000 8.055443 8.099778 11.825623 13.015347 12.229127 10.485081 14.363180 13.653324 14.686381 9.241396 7.888999 6.710583 5.314047 7.904702 4.281262 2.842860 2.197763 1.106496 11.843970 12.922580 13.117486 12.305784 11.547177 10.490421 10.588604 14.430933 15.196047 14.033158 13.693806 14.846153 15.675921 9.351112 9.360666 8.003602 6.838626 7.051026 5.183717 5.507531 4.812844 4.467056 2.612940 3.169103 3.108157 2.546915 8.270657 1.787297 1.785692 0.000000 C16H30O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,16,15,9,7,8,13,4,5,12,6,10,3,11,14,1,2/E:(6,7)(9,10)/CRV:16.3,18.1/rA:48OO1CCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s7s8;s6;s10;s11;s12;s1s2s11;s13;s15;s16;s17;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s1;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9531200 0.1054006 0.0979917 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= 14196 NPrTT= 69846 LenC2= 11318 LenP2D= 35033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.08D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 223 223 223 223 223 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -776.602701871904 -776.787689672859 -0.184987800955 -776.965293866382 -0.177604193523 -775.222412203610 1.742881662772 -776.905850241913 -1.683438038303 -777.124292560012 -0.218442318099 -777.124709468084 -0.000416908072 -777.125579116369 -0.000869648286 -777.125591516766 -0.000012400396 -777.125790463276 -0.000198946510 -777.125790771643 -0.000000308367 -777.125789943146 0.000000828497 -777.125792035253 -0.000002092107 -777.125792107892 -0.000000072640 -777.125792109749 -0.000000001856 -777.125792109815 -0.000000000066 -777.125792109832 -0.000000000017 -777.125792110 17 7.729339857018e+02 -4.423684127396e+03 1.565558846525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194734 IEndB= 194734 NGot= 402653184 MDV= 402532931 LenX= 402532931 LenY= 402474890 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652460 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= 670000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.66D+02 5.10D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 7.39D+01 3.40D+00. 144 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.81D-01 3.63D-02. 143 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 7.22D-05 7.59D-04. 56 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 3.12D-09 5.51D-06. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.13D-13 3.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 634 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.642 1.116 166.813 -1.237 -2.408 147.108 258.027 2.200 271.024 -1.763 -0.076 289.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4102.600S 2018-04-24T16:24:28.000+02:00 -18.80844 -18.76288 -10.03122 -9.91676 -9.89681 -9.89524 -9.89172 -9.88839 -9.88653 -9.88606 -9.88600 -9.88408 -9.88383 -9.88311 -9.88301 -9.88266 -9.88180 -9.87742 -1.01239 -0.93157 -0.75360 -0.74190 -0.71869 -0.69366 -0.67370 -0.65881 -0.63629 -0.61513 -0.58124 -0.55952 -0.53777 -0.52358 -0.51070 -0.50689 -0.50238 -0.48563 -0.45659 -0.42167 -0.41837 -0.41154 -0.40629 -0.39036 -0.38694 -0.38411 -0.37819 -0.37513 -0.36634 -0.35906 -0.35190 -0.34878 -0.33567 -0.33143 -0.32619 -0.32264 -0.31728 -0.30408 -0.29975 -0.29826 -0.29260 -0.28911 -0.28793 -0.27984 -0.27811 -0.27722 -0.27240 -0.27122 -0.26496 -0.26361 -0.24756 -0.24337 -0.22889 -0.04886 0.03893 0.08198 0.08837 0.09111 0.09567 0.09641 0.10515 0.10725 0.11151 0.11542 0.11776 0.12440 0.12843 0.13529 0.14075 0.14525 0.14841 0.15280 0.15407 0.15800 0.16141 0.16392 0.17580 0.17788 0.17923 0.18201 0.18384 0.19060 0.19469 0.19583 0.19694 0.20036 0.20102 0.20342 0.20605 0.21638 0.21875 0.22433 0.22751 0.23258 0.23495 0.24273 0.24339 0.25060 0.25643 0.26317 0.26787 0.27592 0.28027 0.28678 0.29236 0.30656 0.30827 0.31026 0.31787 0.32153 0.32895 0.33352 0.34317 0.35051 0.35342 0.35770 0.36918 0.37359 0.37701 0.37797 0.38708 0.39710 0.40478 0.41410 0.42861 0.43676 0.44184 0.44942 0.45522 0.46857 0.48194 0.48558 0.48771 0.49534 0.50531 0.50763 0.52028 0.52143 0.53195 0.53967 0.54281 0.55179 0.55756 0.58047 0.60059 0.62986 0.64932 0.66821 0.69127 0.72165 0.72714 0.75939 0.77180 0.82132 0.82972 0.83100 0.84813 0.85853 0.88480 0.90665 0.91216 0.92925 0.94705 0.96403 0.96931 0.97997 0.98404 1.00236 1.01041 1.02078 1.02300 1.03895 1.04147 1.05638 1.06908 1.08069 1.08552 1.09028 1.09728 1.11442 1.11887 1.14194 1.15773 1.16374 1.16693 1.17328 1.17820 1.19035 1.19651 1.20646 1.21105 1.23689 1.25144 1.27836 1.29712 1.33254 1.34950 1.40149 1.44196 1.45419 1.51892 1.59758 1.66305 1.73635 22.41106 22.48339 22.51934 22.56931 22.58616 22.60994 22.61387 22.63184 22.65487 22.67376 22.67816 22.68561 22.69149 22.69637 22.70202 22.71267 41.46826 41.54975 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.416067 -0.238614 0.040377 -0.455538 -0.453490 -0.451685 -0.403456 -0.404255 -0.382895 -0.462979 -0.102501 -0.450086 -0.378457 0.129643 -0.373855 -0.356666 -0.357289 -0.696726 0.193575 0.198472 0.190259 0.186290 0.206764 0.210371 0.198896 0.192869 0.195650 0.195608 0.190759 0.187022 0.198211 0.223871 0.216361 0.238314 0.224527 0.204326 0.208617 0.196427 0.188490 0.194581 0.190414 0.188582 0.194511 0.196170 0.369086 0.215484 0.209642 0.210389 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 O O C C C C C C C C C C C C C C C C -0.046980 -0.238614 0.233952 -0.066807 -0.060436 -0.042419 -0.014938 -0.017888 0.002338 -0.022747 0.135813 -0.021233 0.026587 0.129643 0.009215 0.022331 0.033393 -0.061211 0.00000 -2.17890524e-02 -2.62521856e-01 -5.03701567e-01 2.17641729e+02 1.11562010e+00 1.66812630e+02 -1.23653241e+00 -2.40820106e+00 1.47108413e+02 -10.0450 -3.2095 -0.0012 -0.0009 0.0008 9.1209 21.9895 28.3298 32.4124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7977 27.4873 30.9031 35.0124 48.2597 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