Gaussian 09 GINC-KIMIK2030 CBGUSER 000249301 EM64L-G09RevD.01 3-Feb-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 268.17949999999985 0 1 AuxInfo=1/0/N:16,17,20,21,14,15,18,19,12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:15.3,16.3,18.1,19.1/rA:53OOO1O1CCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s2s4s5;s8;s9;s12;s13;s14;s15;s1;s2;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17606.inp" -scrdir="/scratch/" chk=000249301.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 18 11 19 10 11 6 7 10 11 8 22 23 9 24 25 12 26 27 13 28 29 14 30 31 15 32 33 16 34 35 17 36 37 38 39 40 41 42 43 20 44 45 21 46 47 48 49 50 51 52 53 1.3729 1.466 1.3729 1.466 1.2074 1.2074 1.5493 1.5493 1.5342 1.5342 1.5339 1.111 1.1085 1.5339 1.1085 1.111 1.5336 1.1103 1.1094 1.5336 1.1094 1.1103 1.5355 1.1071 1.107 1.5355 1.107 1.107 1.5269 1.1081 1.1076 1.5269 1.1076 1.1081 1.0958 1.0958 1.0959 1.0959 1.0958 1.0958 1.5135 1.1051 1.1046 1.5135 1.1051 1.1046 1.0962 1.1019 1.0974 1.0962 1.1019 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 10 11 6 6 6 7 7 10 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 12 12 26 7 7 7 13 13 28 1 1 3 2 2 4 8 8 8 14 14 30 9 9 9 15 15 32 12 12 12 16 16 34 13 13 13 17 17 36 14 14 14 38 38 39 15 15 15 41 41 42 1 1 1 20 20 44 2 2 2 21 21 46 18 18 18 48 48 49 19 19 19 51 51 52 1 2 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 12 12 12 12 12 12 13 13 13 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 7 10 11 10 11 11 8 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 3 5 5 4 5 5 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 20 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 117.6197 117.6198 109.3093 112.4617 106.8567 106.8575 112.4634 108.9772 113.8969 108.4319 108.8098 108.9598 110.1505 106.3028 113.8967 108.8101 108.4322 110.1497 108.9599 106.3032 111.0681 109.3862 110.8223 109.9834 109.9528 105.4789 111.067 110.8227 109.3868 109.9528 109.9833 105.4792 121.9515 109.9969 127.9096 121.9518 109.9974 127.9089 111.2468 110.0632 110.1201 109.733 109.6748 105.8614 111.2454 110.0632 110.1196 109.733 109.6751 105.8632 111.7041 109.8386 109.8702 109.7476 109.749 105.7589 111.7033 109.8703 109.8388 109.749 109.7476 105.7595 111.1359 111.6508 111.6269 107.4133 107.3731 107.4109 111.6269 111.1359 111.6509 107.3731 107.4107 107.4133 109.7914 100.5812 108.5439 113.4237 112.6875 111.0492 109.7937 100.5805 108.5425 113.4227 112.6879 111.0493 111.5331 111.0944 111.7713 107.3544 107.8397 107.0147 111.533 111.0955 111.7708 107.3547 107.8396 107.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 10 19 19 11 11 11 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 1 1 1 44 44 44 45 45 45 2 2 2 46 46 46 47 47 47 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 18 18 18 11 11 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 5 20 44 45 4 5 21 46 47 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 1 3 1 3 1 3 2 4 2 4 2 4 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 -3.2864 -179.2744 -77.2277 162.9697 46.3508 -3.2862 -179.2756 -77.2105 162.9873 46.369 -176.5913 -55.1081 60.1126 -58.0783 63.405 178.6256 61.4567 -177.0601 -61.8394 -176.5936 60.1113 -55.1102 61.4559 -61.8391 -177.0606 -58.0805 178.6244 63.403 -25.4406 158.8747 94.5034 -81.1813 -143.7342 40.5811 94.5087 -81.1777 -25.4358 158.8778 -143.7315 40.5822 -174.3666 64.0461 -51.8359 64.4436 -57.1438 -173.0258 -51.8028 -173.3901 70.7279 -174.3759 -51.8457 64.0372 -51.8125 70.7177 -173.3994 64.4339 -173.0359 -57.153 -179.6531 -57.8051 58.5336 -58.4156 63.4324 179.7711 57.3144 179.1625 -64.4988 -179.6457 -57.7986 58.5419 57.3221 179.1692 -64.4903 -58.4082 63.4388 179.7794 -179.9114 -57.892 58.0456 58.0489 -179.9317 -63.9941 -57.8396 64.1798 -179.8827 -179.9104 58.047 -57.8915 58.0509 -63.9918 -179.9302 -57.8399 -179.8825 64.179 -179.9957 -60.0845 60.1602 57.9326 177.8438 -61.9115 -57.883 62.0282 -177.7271 60.1605 -179.9953 -60.084 -177.7271 -57.883 62.0283 -61.9108 57.9334 177.8447 -173.5199 66.7508 -52.7075 -61.8917 178.379 58.9206 65.3636 -54.3658 -173.8241 -173.4987 66.7709 -52.6871 -61.8704 178.3992 58.9413 65.3846 -54.3458 -173.8037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 89790 LenC2= 15636 LenP2D= 47426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.07D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00237 0.00292 0.00297 0.00316 0.00319 0.00322 0.00387 0.00409 0.00423 0.00542 0.00571 0.00577 0.00620 0.00800 0.00816 0.02035 0.02073 0.03362 0.03418 0.03444 0.03453 0.03482 0.03486 0.03570 0.03606 0.03854 0.04660 0.04688 0.04758 0.04773 0.04779 0.04806 0.04810 0.04825 0.04857 0.05087 0.05111 0.05480 0.05484 0.05492 0.05557 0.05561 0.05575 0.05619 0.05675 0.05691 0.05824 0.05856 0.06026 0.06316 0.08156 0.08167 0.08379 0.08386 0.08390 0.08395 0.08897 0.08932 0.11585 0.11599 0.12054 0.12071 0.12231 0.12235 0.12247 0.12256 0.12627 0.12689 0.13711 0.13756 0.15324 0.15744 0.15928 0.15987 0.16000 0.16000 0.16001 0.16001 0.16004 0.16009 0.16021 0.16098 0.16343 0.18159 0.20188 0.21246 0.21889 0.21899 0.21907 0.22021 0.22143 0.22352 0.22460 0.22793 0.24239 0.25008 0.25098 0.25435 0.26657 0.27383 0.27785 0.28880 0.28925 0.28996 0.29024 0.29082 0.29105 0.29227 0.29640 0.29706 0.30726 0.31011 0.31575 0.32405 0.32499 0.32537 0.32624 0.32732 0.32759 0.32768 0.32806 0.32814 0.32856 0.32860 0.32896 0.32915 0.32918 0.32923 0.32985 0.33124 0.33143 0.33181 0.33206 0.33421 0.33479 0.33832 0.33974 0.34078 0.34105 0.34127 0.34140 0.34145 0.34146 0.34150 0.34227 0.35709 0.36253 0.38980 0.46329 0.50470 0.90631 1.01142 RFO step: Lambda=-8.65673532D-08. 1 2 3 0.00183476 0.00000183 0.00000000 0.00000123 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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0.00051 0.00050 0.00052 0.00049 0.00048 0.00051 0.00049 0.00048 0.00051 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 0.00005 0.00003 0.00005 0.00004 0.00002 0.00003 0.00003 0.00001 0.00002 -0.00033 -0.00026 -0.00026 -0.00037 -0.00031 -0.00031 -0.00026 -0.00020 -0.00020 -0.00015 -0.00014 -0.00014 -0.00019 -0.00018 -0.00019 -0.00013 -0.00012 -0.00013 2.64439 2.82843 2.64461 2.82795 2.36183 2.36149 2.96898 2.96980 2.91058 2.91086 2.91754 2.08965 2.09488 2.91744 2.09522 2.08968 2.92174 2.09210 2.09218 2.92186 2.09156 2.09247 2.92082 2.09823 2.09905 2.92083 2.09825 2.09906 2.91797 2.09573 2.09591 2.91807 2.09595 2.09564 2.08929 2.09109 2.09104 2.09102 2.08929 2.09107 2.89378 2.08221 2.08696 2.89350 2.08237 2.08691 2.08991 2.08342 2.08611 2.08997 2.08362 2.08608 2.02662 2.02790 1.88566 1.97556 1.86858 1.86976 1.97124 1.89517 2.03532 1.86802 1.86744 1.90257 1.91151 1.87231 2.03574 1.86923 1.86598 1.91277 1.90183 1.87145 1.94873 1.91087 1.92968 1.90621 1.90694 1.85913 1.94809 1.93041 1.91078 1.90862 1.90537 1.85826 2.14253 1.94165 2.19461 2.14322 1.93754 2.19785 1.97309 1.90982 1.91110 1.90624 1.90502 1.85480 1.97309 1.90955 1.91138 1.90617 1.90509 1.85481 1.97121 1.90493 1.90466 1.91250 1.91354 1.85325 1.97093 1.90459 1.90512 1.91338 1.91287 1.85322 1.94687 1.93754 1.93616 1.88132 1.88140 1.87777 1.93623 1.94689 1.93719 1.88143 1.87787 1.88146 1.93167 1.80668 1.89387 1.95943 1.94078 1.92615 1.93232 1.80668 1.89380 1.95892 1.94084 1.92604 1.91461 1.93077 1.93663 1.88965 1.88888 1.90220 1.91444 1.93209 1.93648 1.88895 1.88874 1.90199 -0.03617 -3.08246 -1.46586 2.71453 0.66819 -0.02873 -3.07308 -1.48415 2.69651 0.65033 -3.14091 -1.00619 0.99628 -1.07342 1.06131 3.06377 1.01427 -3.13419 -1.13172 -3.12078 1.01303 -0.98833 1.02855 -1.12082 -3.12218 -1.05735 3.07647 1.07510 -0.51599 2.72436 1.56070 -1.48214 -2.58837 0.65199 1.50753 -1.53310 -0.56585 2.67670 -2.63704 0.60551 3.11362 1.00049 -1.04255 0.99703 -1.11610 3.12404 -1.04657 3.12348 1.08044 3.09894 -1.05501 0.98734 -1.05754 1.07170 3.11405 0.98533 3.11456 -1.12627 3.12892 -1.02559 1.00087 -1.03843 1.09025 3.11671 0.98885 3.11752 -1.13920 3.13027 -1.02453 1.00194 0.98852 3.11691 -1.13980 -1.03817 1.09022 3.11669 -3.14140 -1.00951 1.00875 1.01109 -3.14020 -1.12194 -1.00995 1.12195 3.14020 3.13729 1.00470 -1.01358 1.00700 -1.12558 3.13931 -1.01404 3.13656 1.11827 3.13769 -1.04695 1.03998 1.01004 3.10859 -1.08767 -1.01745 1.08110 -3.11516 1.04024 3.13805 -1.04663 -3.11530 -1.01749 1.08101 -1.08772 1.01009 3.10859 -3.07271 1.12699 -0.98652 -1.06356 3.13614 1.02263 1.10410 -0.97938 -3.09290 -3.06487 1.13499 -0.97905 -1.05562 -3.13895 1.03019 1.11155 -0.97178 -3.08582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000012 0.008789 0.001835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.311690e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 18 11 19 10 11 6 7 10 11 8 22 23 9 24 25 12 26 27 13 28 29 14 30 31 15 32 33 16 34 35 17 36 37 38 39 40 41 42 43 20 44 45 21 46 47 48 49 50 51 52 53 1.3994 1.4967 1.3995 1.4965 1.2498 1.2496 1.5711 1.5715 1.5402 1.5404 1.5439 1.1058 1.1086 1.5438 1.1087 1.1058 1.5461 1.1071 1.1071 1.5462 1.1068 1.1073 1.5456 1.1103 1.1108 1.5456 1.1103 1.1108 1.5441 1.109 1.1091 1.5442 1.1091 1.109 1.1056 1.1065 1.1065 1.1065 1.1056 1.1065 1.5313 1.1019 1.1044 1.5312 1.1019 1.1043 1.1059 1.1025 1.1039 1.106 1.1026 1.1039 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 10 11 6 6 6 7 7 10 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 12 12 26 7 7 7 13 13 28 1 1 3 2 2 4 8 8 8 14 14 30 9 9 9 15 15 32 12 12 12 16 16 34 13 13 13 17 17 36 14 14 14 38 38 39 15 15 15 41 41 42 1 1 1 20 20 44 2 2 2 21 21 46 18 18 18 48 48 49 19 19 19 51 51 52 1 2 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 12 12 12 12 12 12 13 13 13 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 19 7 10 11 10 11 11 8 22 23 22 23 23 9 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 3 5 5 4 5 5 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 20 44 45 44 45 45 21 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 116.1128 116.1896 108.0406 113.1933 107.06 107.1347 112.9379 108.5851 116.6179 107.03 106.9968 109.0115 109.5169 107.2734 116.6413 107.1056 106.9087 109.5957 108.9613 107.225 111.6486 109.4828 110.5668 109.2179 109.262 106.5213 111.6136 110.6091 109.4765 109.3592 109.1691 106.4701 122.751 111.25 125.7475 122.7934 111.0113 125.931 113.0524 109.4221 109.4981 109.2189 109.1509 106.2721 113.0508 109.4082 109.5137 109.215 109.1546 106.2724 112.9395 109.1444 109.1313 109.5786 109.6374 106.1834 112.9235 109.1268 109.1551 109.6282 109.5998 106.182 111.5468 111.012 110.9348 107.792 107.7966 107.5878 110.939 111.5481 110.992 107.7982 107.5937 107.7999 110.6804 103.5162 108.5113 112.265 111.1987 110.3566 110.7114 103.5183 108.5087 112.2373 111.202 110.3514 109.6972 110.6265 110.9594 108.272 108.2231 108.9877 109.6887 110.7015 110.9529 108.2292 108.2163 108.9748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 10 10 10 19 19 11 11 11 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 1 1 1 44 44 44 45 45 45 2 2 2 46 46 46 47 47 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 10 10 18 18 18 11 11 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 3 5 20 44 45 4 5 21 46 47 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 1 3 1 3 1 3 2 4 2 4 2 4 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 14 30 31 14 30 31 14 30 31 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 17 36 37 17 36 37 17 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 -2.0773 -176.6174 -83.9639 155.5546 38.311 -1.6439 -176.0571 -85.0477 154.4867 37.2492 -180.0464 -57.7302 57.001 -61.5798 60.7364 175.4676 58.0359 -179.6479 -64.9167 -178.7385 58.1021 -56.5673 58.9955 -64.164 -178.8333 -60.5178 176.3228 61.6534 -29.5988 156.0598 89.3918 -84.9497 -148.3362 37.3223 86.4066 -87.7925 -32.3851 153.4157 -151.0584 34.7424 178.3708 57.3018 -59.758 57.0944 -63.9745 178.9656 -59.992 178.939 61.8791 177.5113 -60.4879 56.5307 -60.6254 61.3754 178.394 56.4187 178.4196 -64.5619 179.2461 -58.7905 57.3151 -59.5309 62.4325 178.5381 56.6256 178.589 -65.3054 179.3272 -58.7256 57.3813 56.609 178.5562 -65.3369 -59.5133 62.4339 178.5408 -180.0195 -57.872 57.7671 57.9033 -179.9492 -64.3102 -57.8938 64.2537 179.8927 179.7243 57.5367 -58.1041 57.6687 -64.5189 179.8403 -58.1285 179.6839 64.0431 179.7773 -59.9852 59.5864 57.8737 178.1112 -62.3172 -58.2935 61.9441 -178.4843 59.5984 179.795 -59.9703 -178.4958 -58.2992 61.9356 -62.3234 57.8732 178.1079 -176.0347 64.5869 -56.5086 -60.9163 179.7053 58.6098 63.2752 -56.1032 -177.1987 -175.5954 65.0379 -56.0875 -60.4717 -179.8384 59.0362 63.6947 -55.672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:16,17,20,21,14,15,18,19,12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:15.3,16.3,18.1,19.1/rA:53OOO1O1CCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s2s4s5;s8;s9;s12;s13;s14;s15;s1;s2;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3580046 0.1599266 0.1352159 -10.02191 -9.95467 -9.95466 -9.93298 -9.89437 -9.89436 -9.88786 -9.88786 -9.88050 -9.88050 -9.87874 -9.87874 -9.87427 -9.87426 -9.87056 -9.87056 -1.02983 -1.02424 -0.94544 -0.94309 -0.76794 -0.72066 -0.71279 -0.70565 -0.69339 -0.67397 -0.64897 -0.60821 -0.59973 -0.59916 -0.57054 -0.53989 -0.52202 -0.51359 -0.50960 -0.50660 -0.48751 -0.46985 -0.42790 -0.42528 -0.42337 -0.41537 -0.41522 -0.41061 -0.40290 -0.39631 -0.38862 -0.38052 -0.37404 -0.36734 -0.36361 -0.35856 -0.35839 -0.35163 -0.34525 -0.34391 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0.47477 -0.29377 -0.21492 0.27725 0.42137 0.44425 0.01518 -0.44597 0.19438 0.37605 0.17618 0.37106 -0.59074 0.02659 0.11642 0.07247 -0.07399 -0.31597 0.36133 0.19935 -0.61855 -0.30426 -0.85817 -0.36837 -0.14744 0.04622 -1.19032 -0.47200 -0.53294 0.83952 -0.05205 0.57582 0.30922 -0.98708 -0.13898 0.73766 0.84838 0.74072 -0.04184 -0.30470 0.20753 0.29832 0.19505 -0.17331 -0.22896 0.02851 -0.02287 -0.83432 -0.12296 -0.08019 -0.20533 0.00981 0.16376 -0.02195 0.17175 0.28990 -0.05872 -0.36278 -0.01978 -0.05221 -0.06943 0.01606 -0.01630 -0.00386 -0.01009 -0.03940 -0.10131 -0.10129 -0.04970 -0.00459 -0.02713 -0.00223 -0.03478 0.00281 -0.03351 -0.01893 0.01400 0.01159 0.03972 -0.00003 0.00006 -0.00001 0.00000 -0.00006 0.00006 -0.00029 -0.00004 -0.00002 -0.00003 -0.00001 0.00007 -0.00049 -0.00002 0.00002 -0.00002 0.00002 0.00017 0.00012 0.00000 0.00000 0.00198 0.00200 0.00293 0.00240 -0.00861 -0.00437 0.01719 -0.04837 0.04909 -0.00636 0.02181 0.06823 -0.01485 -0.05441 -0.04436 -0.01042 -0.01147 0.05067 0.00767 0.00255 0.05698 0.04636 -0.01735 0.00092 0.02372 -0.02211 0.02362 -0.00392 -0.01817 -0.03704 -0.05640 -0.00983 0.00290 0.00244 -0.05461 -0.03069 0.06451 0.12879 0.13030 -0.06202 -0.01587 0.00157 0.04174 -0.00302 0.07058 -0.08192 -0.05350 -0.02316 0.05289 0.03535 0.04033 -0.02921 -0.04615 -0.00083 -0.00014 0.01023 -0.01750 0.00999 -0.00472 0.00723 -0.00319 -0.00191 0.00358 -0.00258 0.03922 -0.04123 0.00461 -0.00055 0.00196 0.01238 -0.00304 0.00122 -0.00592 0.00388 -0.01530 0.00190 0.00241 -0.00262 -0.02572 0.00107 0.00782 -0.04328 0.05554 -0.03513 -0.00430 0.03358 0.04274 -0.01233 -0.05583 0.05241 -0.02950 -0.02552 -0.02329 0.00672 -0.00954 -0.02469 -0.02525 -0.02899 -0.00605 0.02101 -0.06405 -0.06153 -0.03929 0.03234 0.02803 -0.00544 -0.02670 0.02853 0.00174 -0.05009 0.00671 -0.04757 -0.04002 0.02429 -0.03214 0.03531 -0.01156 -0.00214 0.01055 0.01118 -0.02849 -0.00199 -0.00927 -0.01400 0.00941 0.00226 0.00945 0.00505 -0.00970 0.01543 0.01109 0.02046 -0.00581 0.00793 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0.00253 0.00410 0.00005 -0.00011 0.00010 0.00000 0.00018 -0.00050 0.00091 0.00011 -0.00015 0.00014 -0.00009 -0.00076 0.00437 0.00007 -0.00007 0.00013 -0.00009 -0.00069 -0.00053 0.00000 0.00001 -0.00184 -0.00320 -0.00446 -0.00055 0.00405 0.00261 0.00243 -0.00177 0.00406 -0.00237 0.00093 0.01071 -0.00237 -0.00882 -0.00770 0.00286 -0.00194 0.01823 0.00745 -0.00404 0.03206 0.03457 -0.00938 -0.00017 0.02129 -0.00204 0.00392 0.00733 -0.01176 -0.01501 -0.02377 -0.00902 0.00766 0.00053 -0.03200 -0.01824 0.04343 0.08474 0.09385 -0.04791 -0.01485 -0.00656 0.02595 -0.00203 0.05394 -0.06537 -0.05144 -0.03183 0.06498 0.04660 0.04183 -0.01868 -0.04871 -0.01268 -0.00145 -0.00246 0.00651 0.02167 -0.00475 0.01286 -0.02554 -0.02157 -0.03549 -0.03783 0.17220 -0.31107 -0.52544 0.45373 -0.13802 -0.37299 0.20756 0.09825 0.14061 -0.14819 -0.27552 0.19168 0.16510 -0.14835 -0.27864 0.13086 -0.01703 -0.66926 0.50607 -0.30039 -0.22186 0.28764 0.68049 -0.09747 -0.78151 0.30947 -0.34913 -0.41685 -0.29411 0.24130 -0.15125 0.05066 -0.54098 -0.54970 0.18930 0.28091 -0.47381 -0.49442 -0.49321 0.46873 0.47515 -0.07439 -0.18047 0.08500 -0.00869 -0.01383 0.19087 -0.45651 -0.65588 0.40837 -0.04994 -0.03856 0.10407 0.01247 0.07417 -0.01562 0.01810 0.02885 -0.09073 0.06559 -0.00364 -0.01298 -0.02381 -0.03927 -0.06442 -0.08738 -0.10455 -0.16847 0.03357 -0.11706 -0.09753 0.08422 0.21286 0.04229 -0.32477 -0.19507 0.07444 0.25451 0.03611 -0.19427 -0.20274 0.35615 0.04094 -0.22086 -0.14254 -0.02725 -0.16263 -0.02468 0.02506 -0.00015 0.04912 0.05317 0.03536 -0.11684 -0.06634 -0.04427 -0.10206 -0.02655 0.00915 -0.07578 -0.01374 -0.13890 -0.16496 0.17762 0.10029 0.15468 -0.22610 -0.19226 0.43335 0.20591 0.20164 -0.30770 -0.41104 0.23099 0.64157 0.44981 0.26898 -0.44191 0.48358 0.50890 0.01706 0.28641 -0.61101 -0.43784 -0.35183 -0.22329 0.56100 0.01497 0.45445 0.11478 0.11146 -0.13308 0.62556 0.77547 -0.19953 -0.03330 -0.37270 -0.94656 -0.62515 0.43479 -0.58433 -0.25062 -0.50660 0.83662 0.05433 0.27952 -0.57729 -0.52538 0.19295 0.11180 -0.51847 -0.39281 0.00187 0.19756 0.06509 -0.40013 -0.14933 0.63436 0.46193 -0.21209 0.19095 0.16435 -0.14206 0.01343 -0.05664 0.03321 0.13101 0.12659 0.00070 -0.09469 -0.09068 -0.01735 0.01230 0.00636 -0.04544 -0.02521 -0.08996 -0.10345 -0.01758 -0.00168 -0.00132 0.00196 -0.01679 -0.02690 0.02271 0.00545 -0.00597 -0.00577 -0.00787 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.0047 0.0145 -1.7647 1.7647 -133.6453 -111.3837 -136.2569 -2.8614 -0.0269 0.1991 -6.5500 15.7116 -9.1616 -2.8614 -0.0269 0.1991 1.1032 -3.3759 62.6837 0.4989 -1.2290 31.6118 0.1017 -0.6816 43.5202 -11.2428 -7915.1963 -2680.9195 -1344.3209 625.0340 13.8446 574.4367 -5.5434 13.3930 -7.1424 -1780.6869 -1548.3755 -694.8840 -2.3423 4.4057 184.1033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:16,17,20,21,14,15,18,19,12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:15.3,16.3,18.1,19.1/rA:53OOO1O1CCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s2s4s5;s8;s9;s12;s13;s14;s15;s1;s2;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3268229 0.1548545 0.1308145 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= 257 260 262 262 262 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 18145 NPrTT= 89790 LenC2= 15522 LenP2D= 46784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.13D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 261 261 261 261 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.026846235052 -966.238173746790 -0.211327511738 -966.406015497370 -0.167841750580 -965.183389797766 1.222625699604 -966.517236986518 -1.333847188751 -966.627779480294 -0.110542493776 -966.640009583056 -0.012230102762 -966.640520685395 -0.000511102339 -966.640555935491 -0.000035250096 -966.640842899855 -0.000286964364 -966.640842551604 0.000000348251 -966.640843292676 -0.000000741073 -966.640843416420 -0.000000123744 -966.640843459981 -0.000000043561 -966.640843461876 -0.000000001894 -966.640843461941 -0.000000000065 -966.640843461918 0.000000000023 -966.640843462 17 9.627047072098e+02 -5.970344355921e+03 2.183158103828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85169183e-03 5.70856572e-03 -6.94269271e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007141225 0.002139441 -0.017253965 0.007057690 -0.001841537 -0.017309098 0.036839562 -0.004100134 0.057460918 -0.036527543 0.003137685 0.057712470 -0.000023288 0.000023958 -0.000167520 -0.003182493 0.004248465 -0.003105532 0.003145425 -0.004220760 -0.003197047 -0.001774781 -0.000710273 0.001076937 0.001780301 0.000718079 0.001104267 -0.030479738 -0.007373076 -0.044646691 0.030263054 0.008098055 -0.044662038 -0.000210666 0.001307134 0.004882451 0.000245257 -0.001421216 0.004834204 -0.000748527 -0.000355347 -0.000112810 0.000757693 0.000379788 -0.000066095 -0.006008619 0.000916520 0.001894068 0.006030687 -0.000962610 0.001841523 0.002767808 0.007533461 -0.007858095 -0.002822922 -0.007378346 -0.008005590 -0.003529398 -0.001747848 0.011028698 0.003583691 0.001548675 0.011039479 0.000621357 -0.002229831 0.002485340 0.000780560 -0.001560430 0.001567243 -0.000766665 0.001529055 0.001588803 -0.000598614 0.002197390 0.002512379 -0.001319043 -0.002217177 -0.003288272 -0.001130519 0.000312484 -0.003007571 0.001099192 -0.000259961 -0.003033561 0.001308269 0.002271260 -0.003255602 0.000032542 0.002112312 -0.000813609 -0.000398095 -0.002345435 -0.000117105 -0.000037021 -0.002093394 -0.000832220 0.000403792 0.002348734 -0.000091602 0.000875186 -0.000945404 -0.000077728 0.001071744 0.001120707 -0.000162576 -0.001077167 -0.001120453 -0.000170760 -0.000886189 0.000945593 -0.000072783 -0.006393014 0.001061067 0.002779756 0.001366994 0.005091069 -0.004536544 0.000169302 -0.006199066 -0.003007939 -0.000182284 0.006248219 -0.002908367 0.006409759 -0.001105884 0.002726631 -0.001404395 -0.005014868 -0.004606395 0.001960698 0.004607931 0.005821305 -0.000465397 0.002540218 0.001580688 -0.001939653 -0.004702021 0.005754534 0.000472528 -0.002569169 0.001539059 0.000945774 0.006082129 0.001280483 0.001906204 -0.000359834 0.000116800 -0.003842546 0.000580397 -0.003783296 -0.000937796 -0.006101713 0.001184095 -0.001888525 0.000352759 0.000153092 0.003821054 -0.000516804 -0.003814813 0.057712470 0.010475508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -966.657284911860 -966.657352219924 -0.000067308064 -966.657202996531 0.000149223393 -966.657199536585 0.000003459947 -966.657203883909 -0.000004347325 -966.657203862317 0.000000021592 -966.657203969294 -0.000000106977 -966.657203972042 -0.000000002748 -966.657203972066 -0.000000000024 -966.657203972089 -0.000000000023 -966.657203972107 -0.000000000018 -966.657203972 11 9.617052960661e+02 -5.898814869648e+03 2.148058040517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 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= 37675 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802143 -18.802097 -18.755853 -18.755542 -10.024530 -10.024277 -9.955396 -9.955246 -9.941282 -9.898992 -9.898712 -9.892001 -9.891582 -9.884720 -9.884543 -9.883758 -9.883619 -9.881932 -9.881687 -9.876815 -9.876679 -1.006407 -1.000660 -0.928274 -0.923775 -0.761602 -0.718389 -0.709954 -0.699943 -0.690352 -0.672176 -0.649195 -0.601300 -0.599055 -0.595711 -0.568323 -0.541328 -0.524556 -0.514891 -0.509140 -0.506551 -0.484782 -0.460246 -0.422058 -0.420207 -0.417491 -0.416066 -0.414883 -0.407082 -0.397339 -0.395218 -0.384391 -0.376215 -0.372258 -0.367589 -0.364858 -0.357294 -0.355992 -0.350052 -0.342338 -0.341848 -0.335048 -0.328761 -0.326254 -0.321744 -0.319578 -0.312782 -0.308763 -0.303587 -0.293223 -0.289612 -0.289049 -0.283179 -0.280610 -0.278696 -0.278136 -0.272114 -0.269053 -0.257220 -0.254503 -0.248461 -0.222812 -0.219001 -0.046470 -0.042820 0.040672 0.064350 0.080210 0.086334 0.089741 0.091954 0.095684 0.099116 0.104592 0.110126 0.112456 0.117009 0.124215 0.131838 0.132305 0.133345 0.141703 0.145959 0.150630 0.153906 0.155678 0.162964 0.163400 0.167457 0.168195 0.175753 0.177558 0.180657 0.182710 0.183157 0.183614 0.187654 0.190799 0.191434 0.193768 0.194856 0.200369 0.200611 0.204149 0.206108 0.216191 0.219034 0.220915 0.224827 0.235339 0.241965 0.245944 0.247687 0.249053 0.259281 0.261060 0.263083 0.264908 0.269976 0.278978 0.281768 0.281903 0.287221 0.290618 0.296391 0.305244 0.312303 0.318880 0.320664 0.325259 0.325892 0.328203 0.331350 0.337837 0.341437 0.361143 0.361628 0.376928 0.382612 0.383698 0.389880 0.396822 0.407805 0.413009 0.429943 0.430579 0.435149 0.448506 0.455139 0.476165 0.477080 0.484451 0.495056 0.497805 0.503401 0.511630 0.515658 0.530174 0.534588 0.551979 0.570392 0.573659 0.579725 0.588415 0.629652 0.643318 0.645665 0.695477 0.736050 0.768034 0.773851 0.804787 0.807181 0.816506 0.841077 0.844330 0.854423 0.858483 0.866471 0.868399 0.873719 0.896135 0.904688 0.931889 0.932590 0.934700 0.955124 0.965683 0.979785 0.988038 0.989462 1.008323 1.017218 1.026579 1.036434 1.049905 1.060627 1.068462 1.076391 1.082627 1.084762 1.086134 1.087785 1.090023 1.094843 1.100244 1.118053 1.126200 1.132676 1.137227 1.148588 1.161869 1.185843 1.186704 1.201050 1.205290 1.207303 1.226747 1.240846 1.244315 1.275348 1.289839 1.312801 1.329086 1.371589 1.398925 1.440151 1.538883 1.591561 1.726634 1.743451 1.793011 1.864050 22.417288 22.491301 22.493849 22.509234 22.528793 22.545251 22.601916 22.610760 22.615710 22.616592 22.648247 22.657906 22.677625 22.687687 22.704916 22.705621 22.728398 41.523093 41.527443 41.584422 41.613904 29.115470 29.115491 29.116237 29.116233 15.955686 15.955682 15.959616 15.959627 15.956150 15.956736 15.956748 15.956781 15.956771 15.958886 15.958889 15.958216 15.958214 15.957108 15.957116 15.957705 15.957707 2.452226 2.508497 2.789479 2.842412 1.431522 1.323319 1.374488 1.534248 1.510299 1.366566 1.444963 1.528983 1.515874 1.552196 1.511191 1.354253 1.441819 1.568272 1.225618 1.192300 1.675238 1.346840 1.045599 1.340577 1.249034 0.952416 1.500308 1.983513 1.462925 1.208781 1.400747 1.401006 1.252680 1.092231 1.186582 1.247040 1.259127 1.222976 1.256428 1.192699 1.514759 1.141984 1.333784 1.113728 1.370679 1.597330 1.230564 1.190922 1.613572 1.414273 1.556504 1.199398 1.460225 1.206237 1.365761 1.076487 1.044374 1.546027 2.308602 2.280370 2.371317 2.429409 2.299951 2.300146 2.126541 2.148011 1.233731 1.026054 1.033514 1.171651 1.065510 1.050635 1.184141 1.202228 1.088116 1.077159 1.443276 1.115275 1.305782 1.003576 1.107694 1.434752 1.499886 1.114877 1.285052 1.226235 1.107433 1.109855 1.213421 1.179937 1.259015 0.925822 0.866065 1.094553 1.087837 1.183632 1.263715 1.428773 1.393204 1.296811 1.406813 1.455759 1.469420 1.605959 1.291649 1.481135 1.438461 1.487332 1.649348 1.376245 1.616965 1.235666 1.477555 1.593695 1.373431 1.417960 1.340162 1.577853 1.345832 1.464286 1.501105 1.531900 1.431105 1.631987 1.405242 1.520950 1.618544 1.559245 1.387549 1.535513 1.815958 1.398406 1.801597 1.897949 2.019162 1.647949 1.648239 1.908746 1.768835 2.157863 2.083398 2.082240 1.882043 2.335815 2.469015 2.325541 1.890899 2.184614 2.398319 2.423856 2.628717 1.835142 1.878308 2.453979 2.590487 2.375309 2.191985 2.146300 1.775560 1.972401 1.834059 2.099203 2.263847 2.023922 1.838687 2.190855 2.313742 2.456636 2.727647 2.626517 2.413119 2.453457 2.596667 2.767452 2.681392 2.689421 2.468844 3.089867 3.070447 2.853683 2.983596 2.915799 2.972261 3.034820 2.807935 2.827252 3.020127 3.111251 3.033304 3.041625 2.688250 2.514992 2.565195 2.857902 2.868711 2.758450 2.806749 2.677991 2.654890 2.608376 2.576190 2.579340 2.669049 2.784330 2.607586 2.748058 2.912398 2.630344 2.736849 2.621058 2.645586 2.701053 2.568843 2.901101 2.627864 2.676384 2.748423 2.788444 2.678064 2.901795 2.697647 2.942882 2.807461 3.264200 2.952887 2.889699 3.287355 3.083385 5.055501 5.091470 5.428244 5.416246 57.403292 57.405380 57.405925 57.401213 57.412687 57.416157 57.406518 57.404475 57.386000 57.384931 57.395460 57.390370 57.383767 57.391532 57.384852 57.383748 57.386601 105.847821 105.847858 105.836989 105.837151 9.617052960661D+02 PT7740.700S Sat Feb 3 19:13:50 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13233 0.85931 0.94539 0.89363 1.23986 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13241 0.85926 0.94906 0.90932 1.23566 0.97655 1.20077 0.44749 0.15518 0.41037 1.13240 0.85926 0.94883 0.90974 1.23906 0.97422 1.20006 0.45256 0.15263 0.40754 1.13253 0.85912 0.97476 0.86467 1.02674 1.30328 1.04815 0.33437 0.43619 0.24489 1.13253 0.85912 0.97488 0.86412 1.02378 1.30564 1.04866 0.33925 0.43672 0.23872 1.17434 0.81370 0.71933 0.62964 0.89328 0.83301 0.86679 -0.02502 0.02432 -0.06151 1.17431 0.81406 0.72134 0.67359 0.84300 0.93901 0.86859 0.03295 0.19970 0.15676 1.17431 0.81406 0.72136 0.67384 0.84367 0.93816 0.86833 0.03339 0.20052 0.15710 1.17427 0.81416 0.72049 0.64411 0.85004 0.92930 0.88606 0.04654 0.20178 0.12798 1.17427 0.81416 0.72048 0.64408 0.85006 0.92920 0.88624 0.04717 0.20123 0.12685 1.17464 0.81375 0.79969 0.30793 0.74794 0.84678 0.83349 0.15585 0.06723 0.07375 1.17464 0.81375 0.79965 0.30800 0.74361 0.84772 0.83655 0.16313 0.06669 0.06993 1.17431 0.81423 0.72377 0.61794 0.86030 0.91316 0.87641 0.03702 0.19487 0.13895 1.17431 0.81423 0.72374 0.61802 0.86064 0.91282 0.87636 0.03805 0.19376 0.13905 1.17431 0.81428 0.72421 0.60884 0.85301 0.91728 0.87945 0.05632 0.20183 0.13351 1.17431 0.81428 0.72421 0.60888 0.85331 0.91702 0.87941 0.05740 0.20141 0.13295 1.17426 0.81436 0.72497 0.68439 0.89071 0.91508 0.89286 0.18143 0.23267 0.18747 1.17426 0.81436 0.72498 0.68437 0.89118 0.91491 0.89254 0.18233 0.23231 0.18692 1.17445 0.81419 0.75085 0.60587 0.95118 0.72988 0.89121 0.13239 0.08687 0.12567 1.17445 0.81419 0.75077 0.60610 0.94717 0.72704 0.89835 0.12930 0.08342 0.13185 1.17423 0.81439 0.72763 0.67712 0.88975 0.93088 0.89825 0.15836 0.22227 0.17351 1.17423 0.81439 0.72772 0.67665 0.88642 0.92901 0.90330 0.15334 0.22008 0.18085 0.51065 0.26519 0.51225 0.28089 0.51233 0.28067 0.51061 0.26531 0.51332 0.27570 0.51375 0.27028 0.51351 0.26776 0.51346 0.27736 0.51367 0.29603 0.51359 0.30212 0.51369 0.29649 0.51360 0.30190 0.51414 0.28660 0.51419 0.28908 0.51419 0.28929 0.51413 0.28616 0.51136 0.27267 0.51103 0.27951 0.51104 0.27957 0.51104 0.27952 0.51136 0.27266 0.51105 0.27965 0.51627 0.26326 0.51041 0.25691 0.51624 0.26328 0.51035 0.25663 0.50712 0.27682 0.50763 0.23182 0.50881 0.26863 0.50710 0.27674 0.50770 0.23322 0.50877 0.26831 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276046 -0.276298 -0.224687 -0.223401 0.132117 -0.423313 -0.424735 -0.394733 -0.393735 0.178954 0.176319 -0.350951 -0.350981 -0.363030 -0.363173 -0.698194 -0.698154 -0.262554 -0.262631 -0.666397 -0.665988 0.224164 0.206856 0.207007 0.224073 0.210975 0.215968 0.218734 0.209179 0.190303 0.184288 0.189822 0.184503 0.199257 0.196728 0.196522 0.199709 0.215973 0.209452 0.209396 0.209432 0.215981 0.209308 0.220471 0.232682 0.220484 0.233013 0.216064 0.260545 0.222560 0.216166 0.259078 0.222920 0.00000 -3.05113181e-02 -5.72051991e-03 -8.53660091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0776 -0.0145 -2.1698 2.1712 -131.5038 -109.2655 -138.5612 -1.8985 -0.2245 0.1269 -5.0603 17.1780 -12.1177 -1.8985 -0.2245 0.1269 0.3427 -4.5554 45.1980 -0.5628 -1.9394 25.7337 -0.3313 -1.1742 45.5014 -10.6838 -7998.6163 -2792.2234 -1503.4398 587.4201 12.9326 552.1785 -14.7834 13.5539 -18.4595 -1842.4755 -1610.6079 -742.8046 -7.8939 3.4046 179.0216 0 -966.657204 4.279E-9 2.012E-5 -3.7622067,12.7714234,-9.0092167,-1.4114669,-0.1669034,0.0943319 C01 [X(C17H32O4)] -0.0305113 -0.0057205 -0.8536601 @ -0.000014948 -0.000090902 0.000008604 -0.000021971 0.000049131 -0.000007165 0.000049202 -0.000036571 0.000076049 -0.000010963 0.000020031 0.000057934 0.000003127 -0.000004545 0.000032153 0.000002434 -0.000011491 -0.000027473 0.000015112 -0.000000548 -0.000017984 0.000000671 0.000023061 -0.000018615 -0.000005221 -0.000005280 0.000003535 -0.000035503 0.000078670 -0.000106041 0.000005068 -0.000072143 -0.000068157 0.000011190 0.000006791 0.000007345 -0.000005882 0.000003941 0.000008749 -0.000003333 -0.000000352 -0.000001207 0.000000059 0.000004381 -0.000004817 0.000002419 0.000002362 0.000007618 -0.000001138 -0.000001879 0.000006848 0.000016197 0.000041255 0.000003576 -0.000002758 -0.000025461 -0.000001408 -0.000003314 0.000005445 -0.000017907 -0.000000547 -0.000011271 0.000004453 0.000002722 -0.000003743 0.000011718 0.000001830 -0.000001966 0.000006061 -0.000007061 0.000003742 0.000004338 0.000000205 0.000001241 0.000001414 -0.000006342 0.000011446 0.000018350 0.000004094 0.000003896 -0.000004478 -0.000004138 0.000016587 0.000003000 0.000008361 0.000004170 -0.000006431 -0.000000399 0.000004980 -0.000003341 -0.000003265 -0.000001069 0.000000462 -0.000004308 -0.000003137 -0.000002059 0.000006084 0.000003325 -0.000002174 -0.000000321 -0.000001035 0.000004669 0.000003955 0.000004667 -0.000000131 -0.000003361 -0.000005660 -0.000000427 0.000000490 0.000000505 0.000004757 -0.000012059 0.000002809 0.000005076 -0.000000095 0.000013962 -0.000005338 0.000000311 -0.000008778 -0.000006581 0.000000285 0.000011847 -0.000006507 0.000012096 -0.000002052 0.000003354 -0.000001180 -0.000011218 -0.000008710 -0.000002093 -0.000010502 0.000002938 -0.000002958 -0.000004623 0.000005783 0.000003448 0.000008704 -0.000000709 -0.000002577 0.000002090 -0.000000515 0.000003582 0.000000381 0.000019322 0.000003506 -0.000008304 0.000011918 -0.000002911 -0.000001757 -0.000001220 -0.000001144 -0.000005823 0.000004233 -0.000001599 0.000003556 0.000004109 0.000004943 -0.000002865 -0.000008969 268.17949999999985 AuxInfo=1/0/N:16,17,20,21,14,15,18,19,12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:15.3,16.3,18.1,19.1/rA:53OOO1O1CCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s2s4s5;s8;s9;s12;s13;s14;s15;s1;s2;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000249301 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C17H32O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:16,17,20,21,14,15,18,19,12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:15.3,16.3,18.1,19.1/rA:53OOO1O1CCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s2s4s5;s8;s9;s12;s13;s14;s15;s1;s2;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18568.inp" -scrdir="/scratch/" chk=000249301-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000065 0.089197 0.023728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.276277e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1822.3943222334 274 632 274 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C17H32O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:16,17,20,21,14,15,18,19,12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:15.3,16.3,18.1,19.1/rA:53OOO1O1CCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s5;s2s4s5;s8;s9;s12;s13;s14;s15;s1;s2;s18;s19;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3268229 0.1548545 0.1308145 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= 18145 NPrTT= 89790 LenC2= 15522 LenP2D= 46784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.13D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 261 261 261 261 261 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.051071513753 -966.244480028564 -0.193408514811 -966.328520692912 -0.084040664348 -965.492825754474 0.835694938438 -966.598273816001 -1.105448061527 -966.653739169658 -0.055465353657 -966.656814653075 -0.003075483417 -966.657024690815 -0.000210037740 -966.657039815550 -0.000015124735 -966.657278315096 -0.000238499546 -966.657276832869 0.000001482228 -966.657278936354 -0.000002103485 -966.657278962157 -0.000000025804 -966.657278980237 -0.000000018079 -966.657278980964 -0.000000000727 -966.657278981216 -0.000000000252 -966.657278981307 -0.000000000090 -966.657278981 17 9.617048589380e+02 -5.898814183664e+03 2.148057723511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367586. IVT= 247636 IEndB= 247636 NGot= 939524096 MDV= 229554811 LenX= 229554811 LenY= 229479294 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= 37675 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720135300. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 1.94D+02 3.81D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.45D+02 3.78D+00. 159 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.62D-01 5.05D-02. 159 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.77D-05 4.21D-04. 67 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 4.14D-09 5.14D-06. 3 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 5.58D-13 6.56D-08. 1 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 3.74D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 707 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.763 -10.311 196.277 0.119 0.028 172.754 297.926 -22.323 307.017 0.858 1.129 321.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5590S Sat Feb 3 19:37:30 2018 -18.80215 -18.80210 -18.75585 -18.75556 -10.02454 -10.02429 -9.95540 -9.95525 -9.94129 -9.89899 -9.89871 -9.89201 -9.89159 -9.88472 -9.88455 -9.88376 -9.88362 -9.88193 -9.88169 -9.87681 -9.87668 -1.00641 -1.00066 -0.92828 -0.92378 -0.76160 -0.71839 -0.70995 -0.69995 -0.69035 -0.67218 -0.64920 -0.60130 -0.59906 -0.59571 -0.56833 -0.54133 -0.52456 -0.51489 -0.50914 -0.50655 -0.48478 -0.46025 -0.42206 -0.42022 -0.41750 -0.41607 -0.41489 -0.40709 -0.39734 -0.39522 -0.38440 -0.37622 -0.37226 -0.36759 -0.36486 -0.35730 -0.35600 -0.35005 -0.34234 -0.34185 -0.33505 -0.32876 -0.32626 -0.32174 -0.31958 -0.31278 -0.30876 -0.30359 -0.29322 -0.28961 -0.28905 -0.28318 -0.28061 -0.27869 -0.27813 -0.27211 -0.26905 -0.25722 -0.25450 -0.24846 -0.22282 -0.21901 -0.04648 -0.04283 0.04067 0.06435 0.08018 0.08633 0.08975 0.09194 0.09568 0.09912 0.10458 0.11013 0.11246 0.11701 0.12421 0.13184 0.13229 0.13334 0.14170 0.14594 0.15063 0.15390 0.15568 0.16296 0.16339 0.16745 0.16819 0.17575 0.17755 0.18065 0.18271 0.18315 0.18362 0.18765 0.19080 0.19143 0.19376 0.19485 0.20037 0.20061 0.20415 0.20611 0.21619 0.21903 0.22091 0.22483 0.23533 0.24195 0.24594 0.24770 0.24907 0.25929 0.26106 0.26307 0.26489 0.26997 0.27896 0.28176 0.28189 0.28723 0.29060 0.29636 0.30521 0.31231 0.31887 0.32062 0.32526 0.32589 0.32819 0.33131 0.33782 0.34141 0.36113 0.36161 0.37688 0.38258 0.38368 0.38989 0.39682 0.40778 0.41299 0.42995 0.43058 0.43515 0.44849 0.45510 0.47613 0.47708 0.48443 0.49503 0.49781 0.50337 0.51163 0.51564 0.53013 0.53452 0.55199 0.57032 0.57366 0.57971 0.58839 0.62965 0.64333 0.64566 0.69546 0.73603 0.76803 0.77383 0.80474 0.80715 0.81647 0.84105 0.84432 0.85438 0.85848 0.86647 0.86840 0.87372 0.89613 0.90470 0.93187 0.93258 0.93470 0.95511 0.96568 0.97978 0.98802 0.98947 1.00832 1.01721 1.02658 1.03644 1.04991 1.06063 1.06846 1.07638 1.08262 1.08476 1.08613 1.08778 1.09001 1.09483 1.10024 1.11805 1.12618 1.13267 1.13722 1.14858 1.16186 1.18585 1.18670 1.20105 1.20529 1.20731 1.22674 1.24085 1.24432 1.27535 1.28983 1.31279 1.32908 1.37161 1.39892 1.44016 1.53891 1.59156 1.72659 1.74344 1.79298 1.86407 22.41728 22.49129 22.49384 22.50922 22.52879 22.54525 22.60191 22.61076 22.61570 22.61658 22.64824 22.65790 22.67762 22.68768 22.70491 22.70562 22.72839 41.52309 41.52744 41.58442 41.61390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275954 -0.276167 -0.224526 -0.223207 0.132546 -0.423323 -0.424803 -0.394693 -0.393679 0.178461 0.175774 -0.350954 -0.350955 -0.363010 -0.363240 -0.698206 -0.698118 -0.262494 -0.262672 -0.666571 -0.666110 0.224182 0.206825 0.206966 0.224094 0.210960 0.215975 0.218715 0.209168 0.190306 0.184292 0.189819 0.184504 0.199254 0.196722 0.196534 0.199722 0.215976 0.209453 0.209396 0.209428 0.215980 0.209305 0.220487 0.232675 0.220499 0.233056 0.216101 0.260614 0.222599 0.216198 0.259147 0.222951 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 O O O O C C C C C C C C C C C C C C C C C -0.275954 -0.276167 -0.224526 -0.223207 0.132546 0.007683 0.006257 0.032242 0.034204 0.178461 0.175774 0.023644 0.023368 0.032966 0.033016 -0.063382 -0.063404 0.190668 0.190883 0.032742 0.032187 0.00000 -2.36969003e-02 -3.10494518e-02 -8.53240325e-01 2.24763010e+02 -1.03114022e+01 1.96276891e+02 1.19399909e-01 2.77125865e-02 1.72753567e+02 -20.8093 -6.3109 -0.0009 -0.0007 0.0008 5.5226 10.5594 15.8431 21.2668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.2683 15.7757 19.0836 27.7876 37.7178 42.4987 48.6088 48.6509 71.4114 92.4262 100.1417 103.2498 105.1152 107.6302 120.1498 138.6515 152.6730 161.3253 185.2634 199.2661 201.1344 224.5615 225.6964 228.2911 246.6163 249.4768 273.4169 296.9032 322.2192 327.3209 349.2704 368.6202 403.0458 430.9918 446.8052 470.1817 539.6093 580.0869 646.1174 704.1882 722.0571 723.7789 736.4373 745.1948 746.0786 753.9185 770.3201 815.8221 816.9813 831.7386 834.8439 840.0136 890.6181 893.1545 906.1836 953.5476 968.1067 976.4038 1011.3244 1014.5686 1018.1422 1034.2544 1047.5723 1072.5265 1073.6350 1074.4316 1084.2380 1087.4840 1096.7897 1097.9393 1104.7607 1115.6756 1128.9492 1145.5045 1155.1830 1156.3274 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