Gaussian 09 GINC-KIMIK2069 CBGUSER 000236079 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,14,15,13,12,9,10,4,5,11,7,8,6,3,2,1/E:(7,8)(9,10)/rA:45OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;;s6;s4s7;s5s7;s2s8;s6;s8;s7;s12;s13;s15;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9468.inp" -scrdir="/scratch/" chk=000236079.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 000236079 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 16 16 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 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 6 3 11 4 5 9 18 19 10 20 21 8 12 22 9 10 14 23 11 13 24 25 26 27 28 29 30 15 31 32 16 33 34 35 36 37 17 38 39 40 41 42 43 44 45 1.4295 1.4526 1.4442 1.4381 1.5345 1.5364 1.5298 1.1079 1.1094 1.5309 1.1046 1.1081 1.5467 1.5327 1.1111 1.5419 1.5428 1.5321 1.1175 1.5381 1.5362 1.1186 1.1051 1.109 1.1083 1.1049 1.1054 1.1025 1.5338 1.1113 1.1067 1.526 1.1076 1.1108 1.0957 1.0954 1.0951 1.5264 1.1069 1.1102 1.0958 1.0967 1.0963 1.0955 1.0965 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 9 9 18 3 3 3 10 10 20 1 1 1 8 8 12 9 9 9 10 10 14 6 6 6 11 11 13 4 4 4 7 7 25 5 5 5 7 7 27 2 2 2 8 8 29 6 6 6 15 15 31 8 8 8 16 16 33 7 7 7 35 35 36 12 12 12 17 17 38 13 13 13 40 40 41 15 15 15 43 43 44 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 11 2 4 5 4 5 5 9 18 19 18 19 19 10 20 21 20 21 21 8 12 22 12 22 22 10 14 23 14 23 23 11 13 24 13 24 24 7 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.9074 116.25 108.6573 105.6118 113.066 103.7337 110.0857 115.099 111.7203 108.5008 108.6556 111.3735 110.3233 106.0661 111.0906 110.7262 108.3316 109.9794 110.556 106.0259 108.1022 103.0395 108.0925 113.4857 111.2596 112.3162 109.6529 110.6413 108.6483 110.6183 108.6471 108.5778 108.4737 111.457 107.9217 111.1512 107.9413 109.7733 111.6027 109.6821 109.1858 110.2511 109.7677 106.2004 111.1976 109.4155 109.8529 109.6905 110.2001 106.3637 110.6644 102.0298 109.051 112.1739 112.6791 109.6989 111.7419 108.5912 110.1773 109.5689 110.469 106.1157 112.5688 110.2299 109.1512 109.8569 109.2386 105.5471 111.804 111.3181 111.4048 107.315 107.4171 107.3437 111.701 110.1799 108.9973 109.8059 109.923 106.0743 111.9625 111.6486 111.1071 107.255 107.2814 107.3338 111.7776 111.4982 111.138 107.4006 107.4885 107.3074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 3 11 11 11 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 12 12 12 22 22 22 1 1 1 8 8 8 22 22 22 10 10 10 14 14 14 23 23 23 9 9 9 14 14 14 23 23 23 9 9 9 10 10 10 23 23 23 6 6 6 13 13 13 24 24 24 6 6 6 11 11 11 24 24 24 6 6 6 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 12 12 12 38 38 38 39 39 39 1 1 1 1 1 1 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 3 3 3 6 6 6 3 3 3 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 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 2 4 5 8 12 22 1 4 5 8 29 30 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 7 25 26 7 25 26 7 25 26 7 27 28 7 27 28 7 27 28 11 13 24 11 13 24 11 13 24 15 31 32 15 31 32 15 31 32 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27 28 35 36 37 35 36 37 35 36 37 2 29 30 2 29 30 2 29 30 16 33 34 16 33 34 16 33 34 17 38 39 17 38 39 17 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -55.4066 -166.1709 67.1243 57.9911 178.394 -62.5473 52.8957 164.9155 -71.4211 -54.7014 -174.2262 69.7843 -77.3984 159.4419 44.5453 168.3823 45.2227 -69.6739 48.0594 -75.1002 170.0031 72.5161 -49.997 -165.8668 -165.7527 71.7342 -44.1356 -48.9818 -171.4949 72.6352 -52.3675 -174.849 69.1619 69.1459 -53.3356 -169.3247 -173.3466 64.1719 -51.8173 54.306 -67.0178 176.568 177.2502 55.9264 -60.4878 -66.0021 172.6741 56.2599 -53.7375 -176.4263 62.9669 -167.369 69.9422 -50.6646 64.8022 -57.8866 -178.4934 81.1413 -39.8284 -155.6529 -162.2191 76.8111 -39.0134 -34.9397 -155.9094 88.2661 58.558 -179.2872 -62.6337 -179.1591 -57.0043 59.6492 -60.0523 62.1025 178.756 -59.6292 61.5336 178.3101 178.0742 -60.763 56.0135 58.9819 -179.8553 -63.0788 -60.8461 59.1686 178.9492 60.8704 -179.1149 -59.3343 -179.9955 -59.9808 59.7999 53.3267 166.5463 -69.0645 176.2006 -70.5798 53.8095 -63.3652 49.8545 174.2437 -169.6826 67.2797 -48.2112 69.1777 -53.86 -169.3509 -50.1679 -173.2056 71.3035 -178.4301 59.2397 -56.7695 -58.0302 179.6396 63.6304 58.5297 -63.8004 -179.8097 -63.7664 56.5097 176.2991 59.4797 179.7558 -60.4548 174.812 -64.9118 54.8775 -60.0855 60.1446 179.8204 62.4587 -177.3112 -57.6354 178.7899 -60.98 58.6958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 11555 LenP2D= 36928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.58D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00270 0.00307 0.00341 0.00375 0.00420 0.00451 0.00498 0.00516 0.00566 0.01123 0.01829 0.02022 0.02083 0.03222 0.03362 0.03390 0.03467 0.03571 0.03659 0.03742 0.03871 0.04376 0.04471 0.04645 0.04748 0.04789 0.04798 0.04815 0.04837 0.04841 0.04968 0.05339 0.05434 0.05445 0.05481 0.05503 0.05534 0.05545 0.05586 0.05640 0.05935 0.06086 0.06739 0.07777 0.08105 0.08156 0.08171 0.08264 0.08301 0.08392 0.08476 0.08648 0.08764 0.08857 0.09992 0.11188 0.11721 0.12130 0.12209 0.12241 0.12351 0.12716 0.13394 0.14573 0.15766 0.15943 0.15985 0.15999 0.16000 0.16000 0.16001 0.16005 0.16081 0.16202 0.16900 0.17138 0.18200 0.19388 0.20473 0.21638 0.22066 0.22338 0.26501 0.26993 0.27349 0.28071 0.28242 0.28685 0.29049 0.29156 0.29252 0.29530 0.29580 0.29768 0.29895 0.30989 0.31814 0.31900 0.32307 0.32486 0.32525 0.32662 0.32710 0.32750 0.32799 0.32825 0.32858 0.32923 0.32996 0.33072 0.33113 0.33141 0.33307 0.33352 0.33555 0.33990 0.34068 0.34108 0.34122 0.34161 0.34179 0.34201 0.34226 0.34250 0.35891 0.36459 0.38467 0.40083 RFO step: Lambda=-1.03417315D-07. 1 2 0.00117785 0.00000056 0.00000041 0.00000024 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 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 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 2.78363 2.80802 2.78516 2.78407 2.89966 2.92910 2.91986 2.09103 2.08645 2.92158 2.08906 2.09287 2.93670 2.90585 2.10904 2.92963 2.92986 2.91596 2.10321 2.92358 2.93321 2.09651 2.09309 2.09388 2.09557 2.09386 2.08133 2.10350 2.92039 2.09458 2.09311 2.92202 2.09910 2.09093 2.09257 2.09051 2.09082 2.91675 2.09765 2.08888 2.08761 2.09057 2.08874 2.09179 2.09090 2.08918 2.01138 1.97716 1.92227 1.84558 1.95330 1.84663 1.94612 1.94453 1.95172 1.87667 1.88202 1.92955 1.94103 1.87993 1.94364 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1.90315 1.90946 1.89297 1.85420 1.93126 1.94145 1.94502 1.87950 1.88084 1.88314 1.96162 1.90589 1.89736 1.91255 1.92253 1.86107 1.95738 1.93687 1.93138 1.88119 1.87360 1.88029 1.94138 1.93598 1.94443 1.87819 1.88091 1.88011 -0.96695 -2.95456 1.20806 0.96646 3.12639 -1.11507 0.94789 2.93492 -1.23126 -0.97060 -3.07681 1.17909 -1.18746 2.97469 0.95187 3.05640 0.93537 -1.08746 0.93857 -1.18246 3.07790 1.11748 -1.03183 -3.06448 -3.00396 1.12992 -0.90273 -0.94503 -3.09434 1.15619 -0.96105 -3.09590 1.14723 1.12924 -1.00562 -3.04567 -3.06638 1.08195 -0.95810 0.97235 -1.12902 3.10908 3.13407 1.03269 -1.01239 -1.09719 3.08461 1.03953 -0.90671 -3.05141 1.13378 -2.96499 1.17349 -0.92450 1.18036 -0.96434 -3.06234 1.07158 -1.05436 -3.08513 -3.10602 1.05122 -0.97955 -0.97179 -3.09773 1.15468 0.96295 3.09343 -1.14597 3.12832 -1.02439 1.01940 -1.07821 1.05228 3.09606 -0.97121 1.13518 -3.10314 -3.13680 -1.03041 1.01445 1.07155 -3.10525 -1.06038 -1.07276 1.01567 3.11795 1.07472 -3.12004 -1.01776 3.14088 -1.05387 1.04841 0.93158 2.96151 -1.22740 3.08806 -1.16519 0.92908 -1.10376 0.92617 3.02044 -3.13679 1.00270 -1.01599 1.02035 -1.12336 3.14114 -1.05711 3.08238 1.06369 3.13766 1.01145 -1.01264 -1.03298 3.12399 1.09990 1.01144 -1.11477 -3.13886 -1.15974 0.94534 3.03186 0.98163 3.08671 -1.10996 2.99705 -1.18106 0.90546 -1.04412 1.04575 3.14007 1.07829 -3.11502 -1.02070 3.12050 -1.07282 1.02150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000012 0.005692 0.001178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.218682e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 6 3 11 4 5 9 18 19 10 20 21 8 12 22 9 10 14 23 11 13 24 25 26 27 28 29 30 15 31 32 16 33 34 35 36 37 17 38 39 40 41 42 43 44 45 1.473 1.4859 1.4738 1.4733 1.5344 1.55 1.5451 1.1065 1.1041 1.546 1.1055 1.1075 1.554 1.5377 1.1161 1.5503 1.5504 1.5431 1.113 1.5471 1.5522 1.1094 1.1076 1.108 1.1089 1.108 1.1014 1.1131 1.5454 1.1084 1.1076 1.5463 1.1108 1.1065 1.1073 1.1063 1.1064 1.5435 1.11 1.1054 1.1047 1.1063 1.1053 1.1069 1.1065 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 3 9 9 18 3 3 3 10 10 20 1 1 1 8 8 12 9 9 9 10 10 14 6 6 6 11 11 13 4 4 4 7 7 25 5 5 5 7 7 27 2 2 2 8 8 29 6 6 6 15 15 31 8 8 8 16 16 33 7 7 7 35 35 36 12 12 12 17 17 38 13 13 13 40 40 41 15 15 15 43 43 44 1 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 11 2 4 5 4 5 5 9 18 19 18 19 19 10 20 21 20 21 21 8 12 22 12 22 22 10 14 23 14 23 23 11 13 24 13 24 24 7 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 17 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 115.2436 113.2831 110.1381 105.7438 111.9159 105.8038 111.5042 111.4133 111.8252 107.5251 107.8316 110.5549 111.2127 107.7123 111.3626 111.2723 107.0503 110.0199 110.1038 106.8903 109.8483 105.0287 109.2864 114.5989 108.7915 109.1557 109.7075 111.5409 107.7918 111.5135 107.6469 108.4821 108.96 111.9155 107.5877 110.8024 108.0641 109.384 112.1974 109.4776 109.0231 109.9197 108.966 107.1193 111.915 109.1952 109.6044 108.7011 110.0849 107.217 112.3066 104.0553 110.7537 111.4372 109.8173 108.2886 113.416 108.2216 109.0851 109.5893 109.1125 107.2301 114.2286 109.1461 109.0439 109.4103 108.4661 106.2406 110.6524 111.2392 111.4412 107.689 107.7652 107.8921 112.3861 109.2033 108.7092 109.5854 110.1505 106.634 112.1479 110.98 110.6619 107.7818 107.3498 107.7283 111.2298 110.9267 111.4105 107.614 107.7661 107.7194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-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 6 6 6 3 3 3 11 11 11 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 1 1 1 12 12 12 22 22 22 1 1 1 8 8 8 22 22 22 10 10 10 14 14 14 23 23 23 9 9 9 14 14 14 23 23 23 9 9 9 10 10 10 23 23 23 6 6 6 13 13 13 24 24 24 6 6 6 11 11 11 24 24 24 6 6 6 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 12 12 12 38 38 38 39 39 1 1 1 1 1 1 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 3 3 3 6 6 6 3 3 3 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 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 2 4 5 8 12 22 1 4 5 8 29 30 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 7 25 26 7 25 26 7 25 26 7 27 28 7 27 28 7 27 28 11 13 24 11 13 24 11 13 24 15 31 32 15 31 32 15 31 32 4 25 26 4 25 26 4 25 26 5 27 28 5 27 28 5 27 28 35 36 37 35 36 37 35 36 37 2 29 30 2 29 30 2 29 30 16 33 34 16 33 34 16 33 34 17 38 39 17 38 39 17 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 -55.4084 -169.2847 69.2293 55.3541 179.0748 -63.9304 54.3153 168.1533 -70.5585 -55.5779 -176.2381 67.6067 -68.0297 170.4308 54.5358 175.1271 53.5876 -62.3074 53.7802 -67.7593 176.3457 64.0171 -59.128 -175.5847 -172.1081 64.7468 -51.7099 -54.1428 -177.288 66.2554 -55.0758 -177.3944 65.7202 64.6995 -57.6191 -174.5045 -175.6915 61.9899 -54.8955 55.7055 -64.6928 178.1326 179.5636 59.1653 -58.0092 -62.8779 176.7237 59.5492 -51.9131 -174.8001 65.0133 -169.8473 67.2658 -52.9209 67.6741 -55.2129 -175.3995 61.3701 -60.4479 -176.7999 -177.9952 60.1869 -56.1652 -55.714 -177.532 66.116 55.1758 177.243 -65.6531 179.2442 -58.6887 58.4152 -61.7692 60.2979 177.4018 -55.6394 65.0464 -177.7922 -179.7238 -59.0379 58.1234 61.3965 -177.9177 -60.7563 -61.4677 58.1938 178.642 61.5767 -178.7619 -58.3137 179.9574 -60.3812 60.067 53.3247 169.6265 -70.3838 176.8764 -66.8218 53.1679 -63.298 53.0038 172.9934 -179.7209 57.4586 -58.2014 58.4436 -64.3769 179.9631 -60.5889 176.5906 60.9306 179.7725 57.9456 -58.0301 -59.176 178.9972 63.0215 57.9578 -63.8691 -179.8448 -66.4308 54.1807 173.7286 56.246 176.8575 -63.5946 171.7318 -67.6567 51.8912 -59.7511 59.992 179.9883 61.8581 -178.3989 -58.4025 178.8719 -61.385 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,13,12,9,10,4,5,11,7,8,6,3,2,1/E:(7,8)(9,10)/rA:45OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;;s6;s4s7;s5s7;s2s8;s6;s8;s7;s12;s13;s15;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334500 0.000000 1.429501 1.444151 0.000000 2.361989 2.343641 1.534545 0.000000 2.474861 2.443367 1.536392 2.591426 0.000000 1.452613 2.834485 2.456219 3.718788 3.079334 0.000000 3.684786 4.172860 2.948939 2.540643 2.536187 4.859310 0.000000 2.428710 2.448421 2.908032 4.149715 3.704034 1.546718 5.758075 0.000000 3.039540 3.723536 2.536299 1.529837 2.981313 4.442677 1.541924 5.265248 0.000000 3.106406 3.782667 2.529243 2.977215 1.530939 3.917138 1.542838 4.916783 2.521518 0.000000 2.798056 1.438063 2.447585 3.684279 3.059482 2.503122 5.266336 1.538067 4.957414 4.518707 0.000000 2.337491 4.182260 3.693171 4.645565 4.403636 1.532685 5.744893 2.575063 5.144187 4.908016 3.886090 0.000000 3.800576 3.803851 4.320628 5.654233 4.811231 2.547642 7.060325 1.536173 6.712021 6.023678 2.535858 3.168123 0.000000 4.868359 5.677673 4.384973 3.892898 3.890137 6.004964 1.532138 7.084482 2.527958 2.528360 6.727514 6.664260 8.339144 0.000000 3.051159 5.201829 4.360263 5.227217 4.710543 2.538381 5.682062 3.908287 5.294408 4.771187 5.039929 1.533822 4.379978 6.289301 0.000000 4.973223 4.442716 5.315692 6.514742 5.927308 3.908054 8.190997 2.547161 7.752954 7.267964 3.125984 4.467020 1.526036 9.558162 5.794911 0.000000 4.352044 6.540043 5.731476 6.417740 6.194202 3.896428 6.912004 5.091744 6.389226 6.142424 6.372028 2.532570 5.409445 7.345700 1.526402 6.694589 0.000000 3.296146 2.442090 2.158982 1.107892 2.954380 4.521317 2.884971 4.677086 2.191626 3.485419 3.876283 5.592396 6.145745 4.270607 6.259998 6.834313 7.489636 0.000000 2.471672 2.651677 2.162086 1.109363 3.518263 3.800906 3.502086 4.107977 2.179445 3.943677 3.896338 4.473007 5.643124 4.700729 5.213033 6.392768 6.231505 1.771548 0.000000 2.690216 2.810835 2.186745 3.533485 1.104599 2.734853 3.494600 3.360861 3.965035 2.172448 2.878056 4.094056 4.177132 4.694926 4.364497 5.384227 5.889557 3.952051 4.324631 0.000000 3.390771 2.562567 2.158553 2.931815 1.108116 3.966684 2.841059 4.265389 3.447293 2.182435 3.242897 5.383239 5.317752 4.229140 5.792728 6.243971 7.283375 2.869036 3.931515 1.767456 0.000000 2.084964 3.241970 2.734061 4.149649 2.751011 1.111095 4.745566 2.207519 4.686255 3.524111 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2.042478 3.355412 4.427115 4.036223 3.492872 6.249345 2.202742 5.815464 5.523380 1.101390 4.761136 2.870514 7.729623 6.049776 2.799031 7.318225 4.502814 4.466248 3.827590 4.119229 3.853319 6.325107 2.474448 6.607298 6.071722 5.775116 6.166731 0.000000 3.321403 2.138172 2.801150 4.211862 2.816710 2.850476 5.327390 2.190934 5.298903 4.278376 1.113122 4.320230 2.740333 6.724869 5.334031 3.320080 6.749047 4.375183 4.636637 2.258924 3.015295 2.686597 5.456794 3.089926 6.253308 5.542966 4.534030 4.729695 1.794864 0.000000 2.613175 4.376098 4.002166 4.746407 4.991286 2.158473 6.021587 2.834198 5.203024 5.414875 4.170141 1.108401 3.588454 6.862746 2.182990 4.793279 2.806110 5.732336 4.418883 4.911856 5.947262 3.082619 6.844501 2.551084 6.018292 4.508740 4.750622 6.327927 4.859562 4.806240 0.000000 3.372978 4.946730 4.633047 5.757406 5.179798 2.169143 6.634589 2.816231 6.188375 5.645775 4.274632 1.107624 2.818000 7.447085 2.176243 4.206499 2.788677 6.668686 5.695910 4.723154 6.166560 2.539424 7.446670 3.055114 7.153927 5.557063 4.915890 6.333391 5.007746 4.570077 1.784011 0.000000 4.131145 4.162137 4.500796 5.994875 4.599472 2.790128 6.942614 2.184978 6.852940 5.672076 2.821535 3.537871 1.110796 8.100809 4.686828 2.183212 5.760145 6.490226 6.216571 3.744085 5.194934 2.520476 7.376620 3.099808 7.896926 6.705045 5.440076 6.081218 3.291444 2.554111 4.204648 3.131046 0.000000 4.185620 4.678351 4.983146 6.301098 5.519476 2.792785 7.555150 2.180445 7.146785 6.462510 3.503643 2.824936 1.106470 8.646792 4.199552 2.167727 4.924401 6.970646 6.236568 4.880647 6.260577 3.076235 8.136493 2.516042 8.126299 6.790815 6.032819 7.073836 3.863084 3.762308 3.182646 2.143836 1.773587 0.000000 4.594572 6.079655 4.624879 4.255557 4.257600 5.638664 2.193750 6.954920 2.826627 2.827069 6.936291 5.991801 8.122901 1.107342 5.111364 9.465692 6.093640 4.838996 4.930761 4.933501 4.822591 5.487863 3.098903 7.342310 3.170412 2.591325 2.592534 3.166224 7.936187 6.921912 6.371381 6.938232 7.974746 8.360353 0.000000 5.445615 6.376642 5.068454 4.255319 4.758353 6.699027 2.200363 7.800665 2.809018 3.525566 7.490063 7.264946 9.107838 1.106253 6.606543 10.304608 7.648075 4.488116 4.949106 5.661292 4.961302 6.642064 2.525093 8.110307 2.590845 3.121797 3.800658 3.807633 8.368145 7.521635 7.511514 8.275507 9.016434 9.487291 1.787297 0.000000 5.479047 6.406498 5.074018 4.763965 4.255897 6.455727 2.203032 7.615025 3.527479 2.812685 7.276020 7.120456 8.725273 1.106415 6.405570 9.976833 7.550086 4.992452 5.674254 4.925797 4.471979 6.102991 2.526150 8.153465 3.808869 3.802930 3.130414 2.592506 8.230681 7.051621 7.619305 7.999998 8.421088 9.137650 1.788297 1.788861 0.000000 3.314547 5.460999 4.495328 5.423627 4.526771 2.806853 5.286340 4.253554 5.229558 4.283983 5.235948 2.179206 4.664764 5.677138 1.110030 6.206598 2.182459 6.393719 5.688849 4.200442 5.626300 2.557275 6.258963 4.756283 6.209093 4.476547 3.271232 4.801065 6.251810 5.239969 3.096196 2.528864 4.509628 4.366832 4.990607 6.588880 6.090600 0.000000 2.544171 4.957493 3.852069 4.348211 4.320942 2.797909 4.508587 4.264461 4.030535 3.988160 5.154618 2.169350 5.162355 4.900865 1.105390 6.614410 2.186252 5.423060 4.420518 4.419733 5.396850 3.097637 5.544469 4.447403 4.872372 3.094777 3.029603 4.806421 6.136802 5.451283 2.520873 3.082608 5.307915 4.952177 4.181008 5.614886 5.595869 1.776665 0.000000 5.313955 4.209522 5.258301 6.541383 5.667473 4.361911 8.095675 2.941228 7.795149 7.077702 2.819581 5.277789 2.213434 9.483367 6.684183 1.104714 7.739441 6.739804 6.574595 5.058205 5.881574 4.503671 8.275778 3.322776 8.689809 7.876841 7.135280 7.566154 2.316097 2.904019 5.513567 5.016174 2.528048 3.102369 9.555879 10.254395 9.883849 6.753669 7.129287 0.000000 5.237194 4.568693 5.542794 6.669838 6.332729 4.280646 8.506367 2.830583 7.915115 7.628726 3.374786 4.770242 2.199938 9.841690 6.300753 1.106281 7.104906 7.044956 6.427260 5.871330 6.730625 4.783314 8.833318 2.639014 8.749090 7.819294 7.511198 8.302791 2.929038 3.923242 4.697670 4.448845 3.109459 2.569288 9.776178 10.546808 10.400219 6.626433 6.791716 1.786255 0.000000 6.007543 5.526768 6.338882 7.678893 6.762673 4.764804 9.126595 3.550368 8.795054 8.005413 4.105105 5.211802 2.195174 10.393413 6.611758 1.105316 7.383197 8.066515 7.635650 6.039222 7.185215 4.897164 9.474079 3.829793 9.740585 8.672976 7.835545 8.493006 3.856312 4.195712 5.461275 4.603982 2.553134 2.461813 10.293788 11.224289 10.802610 6.678100 7.290003 1.780552 1.786133 0.000000 4.965904 7.091033 6.386040 7.195275 6.806972 4.269611 7.521580 5.318010 7.114816 6.710256 6.699396 2.834862 5.396679 7.851263 2.201125 6.750706 1.106929 8.245709 7.114527 6.485230 7.900024 4.457798 8.531942 5.429222 7.958493 6.192644 5.701069 7.323999 7.518512 6.946057 3.173262 2.602879 5.555952 4.608092 7.031578 8.621449 8.391698 2.550715 3.112660 7.602052 6.933248 7.005456 0.000000 4.488501 6.713637 5.951008 6.420939 6.672264 4.267989 6.991864 5.333456 6.280537 6.522882 6.641578 2.831913 5.841676 7.302283 2.196934 7.137787 1.106456 7.516010 6.144791 6.631742 7.738911 4.792753 8.018324 5.167131 6.958910 5.273543 5.562766 7.325469 7.429536 7.112684 2.618476 3.151981 6.230727 5.176686 6.473503 7.893593 8.033235 3.108410 2.549043 7.947325 7.101429 7.602465 1.786274 0.000000 4.984586 7.352798 6.348869 6.872016 6.683217 4.771716 6.777677 6.109266 6.421426 6.206453 7.290005 3.531580 6.539895 6.796930 2.202356 7.989017 1.105545 7.954339 6.858061 6.576662 7.784146 4.914854 7.864376 6.234717 7.147743 5.396448 5.125333 6.806276 8.221127 7.522895 3.821017 3.805831 6.637669 5.944574 5.845070 7.479114 7.351687 2.530527 2.538209 8.719871 8.170818 8.397173 1.787271 1.786357 0.000000 0.5682176 0.3128394 0.2284795 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= 221 221 221 221 221 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 11558 LenP2D= 36913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.58D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 222 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.391084399614 -737.528892699467 -0.137808299853 -737.834943994077 -0.306051294610 -737.835654658648 -0.000710664571 -737.840554402373 -0.004899743725 -737.840677467427 -0.000123065053 -737.840686333190 -0.000008865763 -737.840506549165 0.000179784025 -737.840507043676 -0.000000494512 -737.840507033527 0.000000010150 -737.840507160646 -0.000000127119 -737.840507165275 -0.000000004629 -737.840507165601 -0.000000000326 -737.840507165621 -0.000000000021 -737.840507165626 -0.000000000005 -737.840507166 15 7.345760023941e+02 -4.458120987955e+03 1.615394742872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 402653184 MDV= 73478879 LenX= 73478879 LenY= 73427362 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.08743384e-01 1.93955250e-01 -6.44831737e-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 8 8 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 0.015829898 0.021358482 0.010615475 0.007068237 -0.023143370 0.015855710 0.002367619 -0.012312081 0.005556108 0.002033258 -0.002546214 0.003560967 0.001208068 -0.001939681 -0.004819229 -0.008067179 -0.001327625 0.009267466 0.002858997 0.003741216 -0.000236895 -0.003259033 0.001628589 -0.004662488 0.002886876 0.000878845 0.002762835 0.002283934 0.000320782 -0.003496749 -0.005784219 -0.005249122 0.005759864 -0.003008506 0.000825748 -0.003304377 -0.001774725 0.007216342 -0.000733401 0.002911465 -0.002713663 -0.000664465 0.003886879 0.000085028 0.000221566 -0.005532018 -0.002729648 -0.001328844 0.002657206 0.004972096 -0.000922677 0.000394920 0.001200800 -0.003393513 -0.002158013 -0.000367616 -0.004710231 -0.001045919 0.000203629 -0.000548999 0.000973778 0.000632716 0.002217168 -0.006882740 0.001924379 -0.002728741 -0.001916185 0.002824946 0.000293099 0.001767349 0.001007041 -0.005898588 0.001669494 -0.000846640 0.000825288 0.000303107 0.000228486 -0.002121978 0.000820217 0.000818216 0.001948130 0.001187997 -0.000681155 -0.001846521 -0.003935661 0.001960162 -0.005352792 -0.005713339 0.001409214 -0.007692819 0.000679525 -0.002487147 -0.003193981 0.000263077 0.002147510 -0.001974318 0.001254890 -0.000813300 -0.001371907 -0.000563560 -0.002842162 -0.000210729 -0.003386112 0.006632064 0.000914545 0.005030499 -0.001553089 0.005140380 0.002913329 -0.000951260 -0.007092969 -0.001473520 -0.000608091 -0.001368120 -0.001621349 -0.000532395 0.000476837 0.001561473 -0.005770354 -0.001208140 -0.000266096 0.001564828 0.005998338 -0.005418498 0.000409091 -0.003015266 -0.007233960 0.000333634 -0.001119416 0.001406372 -0.000581337 0.006253969 0.002822167 0.005672108 -0.002649595 0.023143370 0.004872670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -737.851512780326 -737.851558505955 -0.000045725629 -737.851424323087 0.000134182868 -737.851424348747 -0.000000025660 -737.851425016866 -0.000000668119 -737.851425076168 -0.000000059302 -737.851425098677 -0.000000022509 -737.851425098816 -0.000000000138 -737.851425098876 -0.000000000060 -737.851425098883 -0.000000000007 -737.851425099 10 7.339203978857e+02 -4.440607359783e+03 1.607059082749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 402653184 MDV= 73478879 LenX= 73478879 LenY= 73427362 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13239 0.85929 0.93885 0.95222 1.07388 1.09026 1.24665 0.29623 0.30035 0.41166 1.13240 0.85928 0.94289 0.93425 0.99834 1.16627 1.24459 0.20693 0.36413 0.40982 1.17464 0.81381 0.76208 0.44149 0.81677 0.68159 0.92697 -0.02876 -0.01316 0.06316 1.17425 0.81410 0.72381 0.64935 0.87165 0.90749 0.89809 0.10040 0.18911 0.18748 1.17426 0.81417 0.72281 0.63497 0.89150 0.90618 0.87630 0.14740 0.19180 0.13280 1.17447 0.81390 0.73979 0.58109 0.74829 0.90082 0.88369 0.00096 0.04656 0.10332 1.17434 0.81418 0.72458 0.53673 0.86100 0.88983 0.85679 0.01930 0.09410 0.01960 1.17431 0.81405 0.72384 0.55922 0.85850 0.85915 0.90736 0.03170 -0.00437 0.12297 1.17429 0.81422 0.72236 0.63168 0.88366 0.89967 0.87504 0.13375 0.16784 0.11029 1.17430 0.81417 0.72168 0.64530 0.86383 0.89529 0.89661 0.07696 0.15790 0.15664 1.17440 0.81406 0.73929 0.65249 0.76048 0.92734 0.89912 0.09296 0.17319 0.18530 1.17429 0.81413 0.72527 0.63252 0.89213 0.85709 0.91557 0.15877 0.06098 0.19537 1.17429 0.81425 0.72218 0.63237 0.86266 0.89629 0.89604 0.09825 0.15079 0.15927 1.17426 0.81430 0.72407 0.71150 0.89356 0.89432 0.91452 0.18955 0.19517 0.23428 1.17429 0.81427 0.72334 0.61143 0.89776 0.85029 0.90718 0.16478 0.03520 0.17548 1.17425 0.81437 0.72332 0.69525 0.89322 0.89335 0.91729 0.18468 0.18532 0.23217 1.17426 0.81435 0.72438 0.68859 0.90957 0.87752 0.91235 0.21679 0.15666 0.22828 0.51131 0.27651 0.51106 0.26073 0.51700 0.28027 0.51080 0.26404 0.51582 0.31756 0.51619 0.29479 0.51288 0.25930 0.51515 0.29092 0.51125 0.27669 0.51145 0.28248 0.51452 0.29550 0.51816 0.24174 0.51502 0.30596 0.51089 0.28257 0.51417 0.29472 0.51291 0.29218 0.51575 0.27321 0.51015 0.28025 0.51106 0.27544 0.51124 0.27740 0.51424 0.30216 0.51222 0.25673 0.51315 0.26390 0.51025 0.27170 0.51081 0.27127 0.51121 0.28432 0.51088 0.27555 0.51134 0.27179 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 O O 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 -0.301793 -0.258896 0.361393 -0.515741 -0.492177 0.007086 0.009547 -0.046738 -0.412813 -0.402679 -0.418636 -0.426098 -0.406393 -0.745530 -0.354022 -0.713209 -0.702748 0.212179 0.228214 0.202738 0.225160 0.166610 0.189018 0.227817 0.193932 0.212055 0.206078 0.189972 0.240096 0.179022 0.206542 0.191113 0.194912 0.211041 0.209601 0.213503 0.211359 0.183602 0.231047 0.222947 0.218056 0.217925 0.204470 0.213568 0.216870 0.00000 -4.52933959e-01 1.64106139e-01 -6.99426390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1512 0.4171 -1.7778 2.1587 -100.1602 -110.5785 -107.3129 -0.5252 0.9608 2.3340 5.8570 -4.5613 -1.2957 -0.5252 0.9608 2.3340 -9.4667 -14.2919 5.4418 0.0358 -17.2760 4.9625 1.6549 -5.6729 -4.8209 -0.3380 -4303.1112 -2282.8515 -542.6034 -48.6840 22.7648 -1.7854 -4.4582 -6.0781 -8.5568 -1083.7198 -798.5188 -471.3791 -8.8970 3.3759 -12.4195 0 -737.8514251 5.136E-9 1.869E-5 4.3545697,-3.3912344,-0.9633353,-0.3904534,0.7143314,1.7352808 C01 [X(C15H28O2)] -0.452934 0.1641061 -0.6994264 @ -0.000019477 0.000047838 0.000022825 -0.000039927 -0.000050878 0.000039082 0.000103511 0.000037627 -0.000035283 -0.000033414 0.000015375 0.000025104 -0.000047591 -0.000001490 -0.000002318 -0.000032291 -0.000001610 0.000040571 0.000002374 -0.000008461 -0.000013468 -0.000022949 0.000024716 -0.000039365 0.000000143 0.000006304 0.000003692 -0.000011974 0.000009058 0.000004437 0.000012483 0.000019813 0.000019370 0.000035494 -0.000005605 -0.000024015 0.000028516 -0.000012227 0.000038740 0.000000302 -0.000002145 -0.000013772 0.000010451 0.000013345 0.000023718 -0.000025828 -0.000017318 0.000010106 0.000005346 -0.000002996 -0.000029087 0.000017632 -0.000004218 -0.000004446 0.000016940 -0.000004692 -0.000009643 -0.000000588 -0.000003729 0.000002191 0.000005910 -0.000003362 0.000004012 -0.000011519 -0.000012966 -0.000026060 0.000007208 -0.000001886 -0.000007820 0.000002247 -0.000015829 0.000002973 0.000008011 0.000007028 -0.000009783 0.000005125 0.000002236 -0.000008316 -0.000004482 -0.000005984 -0.000004942 -0.000000527 -0.000002562 -0.000004393 0.000024684 -0.000009598 0.000004697 -0.000002628 0.000015901 -0.000005303 0.000000848 -0.000000359 0.000009150 0.000003560 -0.000006104 0.000008550 -0.000019525 -0.000005996 0.000000507 -0.000004190 -0.000016942 0.000002643 0.000000141 -0.000001346 -0.000010423 -0.000006193 0.000003825 -0.000010228 -0.000008286 0.000004232 -0.000004204 -0.000018187 -0.000001764 -0.000011657 0.000013170 0.000002446 -0.000007962 -0.000004649 0.000003969 0.000011663 0.000012747 0.000003863 0.000006683 0.000004606 -0.000005250 0.000010661 0.000001300 0.000004577 -0.000001719 -0.000006462 -0.000006390 -0.000004139 -0.000002061 -0.000010446 -0.000003030 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,13,12,9,10,4,5,11,7,8,6,3,2,1/E:(7,8)(9,10)/rA:45OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;;s6;s4s7;s5s7;s2s8;s6;s8;s7;s12;s13;s15;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000236079 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,14,15,13,12,9,10,4,5,11,7,8,6,3,2,1/E:(7,8)(9,10)/rA:45OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;;s6;s4s7;s5s7;s2s8;s6;s8;s7;s12;s13;s15;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14517.inp" -scrdir="/scratch/" chk=000236079-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 000236079 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 16 16 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 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 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 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 (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| 0.000124 0.000033 0.026347 0.007825 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.767777e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1361.7764469209 226 520 226 67 67 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 45 45 45 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 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,13,12,9,10,4,5,11,7,8,6,3,2,1/E:(7,8)(9,10)/rA:45OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;;s6;s4s7;s5s7;s2s8;s6;s8;s7;s12;s13;s15;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415972 0.000000 1.473030 1.473842 0.000000 2.398102 2.399692 1.534434 0.000000 2.505344 2.499916 1.550011 2.548272 0.000000 1.485940 2.905734 2.498955 3.775479 3.116754 0.000000 3.624551 4.317730 3.007538 2.569195 2.565785 4.808658 0.000000 2.488200 2.508836 2.945585 4.242717 3.731221 1.554036 5.780498 0.000000 2.972998 3.797830 2.550446 1.545123 2.974572 4.403941 1.550291 5.282513 0.000000 3.050907 3.860756 2.557066 2.975086 1.546032 3.847164 1.550414 4.876220 2.535401 0.000000 2.851527 1.473267 2.461563 3.747437 3.082089 2.524050 5.351587 1.547091 4.999291 4.521558 0.000000 2.399491 4.284857 3.775205 4.766265 4.451394 1.537709 5.672895 2.601736 5.129692 4.827969 3.923735 0.000000 3.872260 3.869799 4.364361 5.749833 4.832278 2.573895 7.062248 1.552188 6.726135 5.957368 2.551167 3.188172 0.000000 4.759628 5.814538 4.437967 3.937794 3.935737 5.887185 1.543059 7.050848 2.557557 2.557241 6.786760 6.488497 8.271837 0.000000 2.925332 5.214474 4.304778 5.080283 4.707777 2.577130 5.348668 3.980683 4.967373 4.574214 5.095070 1.545406 4.575358 5.813529 0.000000 5.088380 4.459376 5.339621 6.634036 5.876167 3.973374 8.204039 2.601945 7.807033 7.171667 3.071175 4.606508 1.546264 9.519051 6.062809 0.000000 4.329486 6.610719 5.761982 6.401489 6.243092 3.948015 6.670956 5.168050 6.194960 6.018379 6.443649 2.566606 5.560987 6.938999 1.543477 6.969086 0.000000 3.348808 2.548822 2.145095 1.106524 2.822256 4.595150 2.865255 4.825831 2.193713 3.398680 3.994744 5.733356 6.287697 4.285444 6.123225 7.000598 7.481125 0.000000 2.559026 2.627008 2.147349 1.104101 3.487148 3.910627 3.531127 4.225632 2.200226 3.964246 3.929732 4.694303 5.777577 4.750570 5.140128 6.571103 6.311389 1.785165 0.000000 2.781805 2.818346 2.206343 3.514026 1.105482 2.824700 3.521578 3.370595 3.982798 2.186897 2.833461 4.197615 4.173286 4.738528 4.550202 5.257631 6.084913 3.827903 4.330165 0.000000 3.428176 2.652237 2.153083 2.805830 1.107499 4.058110 2.839624 4.377986 3.372542 2.189481 3.368078 5.469719 5.444903 4.262399 5.807252 6.277428 7.341519 2.626722 3.800207 1.777659 0.000000 2.132861 3.327195 2.795601 4.203260 2.810021 1.116054 4.702206 2.185860 4.664761 3.459566 2.814374 2.176327 2.769180 5.712103 2.789059 4.228317 4.228174 4.929762 4.590516 2.198403 3.774588 0.000000 4.316753 4.418085 3.358085 2.802974 2.793023 5.479296 1.112970 6.237271 2.167152 2.165340 5.540972 6.513939 7.519798 2.169927 6.341870 8.524187 7.712134 2.647465 3.825714 3.796923 2.611136 5.349706 0.000000 2.748345 2.771689 3.323821 4.323794 4.438280 2.165126 6.205910 1.109425 5.441129 5.524943 2.165351 2.772714 2.187050 7.469063 4.233683 2.856919 5.234919 4.938876 4.019368 4.282469 5.052273 3.085342 6.676564 0.000000 3.956818 4.575360 3.502295 2.180713 3.978308 5.424209 2.190952 6.223695 1.107614 3.500872 5.888705 6.070991 7.710518 2.795011 5.874046 8.722978 6.982456 2.511699 2.548462 5.028927 4.195464 5.753362 2.501296 6.264971 0.000000 2.668088 4.167633 2.834352 2.175140 3.384476 4.052208 2.178929 5.138741 1.108036 2.808568 5.186674 4.469624 6.536004 2.778130 4.112923 7.734075 5.219625 3.097982 2.496659 4.217402 4.053931 4.386499 3.082936 5.241502 1.782436 0.000000 2.746636 4.218615 2.831067 3.370503 2.178832 3.406732 2.176241 4.696421 2.799777 1.108928 4.703502 4.098780 5.705346 2.778957 3.603471 7.061951 4.995525 4.063575 4.172051 2.510073 3.098923 3.011398 3.080171 5.322150 3.813768 2.616822 0.000000 4.056872 4.669676 3.513901 3.984737 2.183450 4.639626 2.193486 5.626879 3.502719 1.108021 5.187478 5.626791 6.536268 2.792830 5.291899 7.731998 6.705455 4.233754 5.018457 2.508468 2.520672 4.035268 2.504934 6.390517 4.352503 3.820517 1.784604 0.000000 3.815395 2.042478 3.355412 4.427115 4.036223 3.492872 6.249345 2.202742 5.815464 5.523381 1.101390 4.761137 2.870514 7.729623 6.049776 2.799031 7.318226 4.502815 4.466249 3.827590 4.119229 3.853319 6.325107 2.474448 6.607299 6.071722 5.775116 6.166732 0.000000 3.321402 2.138171 2.801149 4.211861 2.816710 2.850476 5.327390 2.190933 5.298902 4.278376 1.113122 4.320231 2.740333 6.724869 5.334031 3.320080 6.749047 4.375183 4.636636 2.258924 3.015295 2.686597 5.456793 3.089926 6.253307 5.542965 4.534030 4.729696 1.794863 0.000000 2.613175 4.376097 4.002165 4.746406 4.991286 2.158472 6.021587 2.834197 5.203024 5.414875 4.170140 1.108401 3.588454 6.862746 2.182989 4.793279 2.806110 5.732336 4.418883 4.911856 5.947261 3.082618 6.844500 2.551084 6.018292 4.508739 4.750622 6.327927 4.859563 4.806239 0.000000 3.372978 4.946730 4.633047 5.757405 5.179798 2.169142 6.634589 2.816231 6.188375 5.645775 4.274632 1.107624 2.818000 7.447085 2.176242 4.206499 2.788677 6.668686 5.695910 4.723154 6.166560 2.539424 7.446670 3.055114 7.153926 5.557063 4.915891 6.333391 5.007746 4.570076 1.784010 0.000000 4.131145 4.162137 4.500796 5.994874 4.599472 2.790127 6.942614 2.184978 6.852940 5.672076 2.821535 3.537871 1.110796 8.100809 4.686828 2.183211 5.760145 6.490226 6.216571 3.744084 5.194933 2.520475 7.376620 3.099808 7.896926 6.705044 5.440076 6.081218 3.291444 2.554112 4.204647 3.131045 0.000000 4.185620 4.678351 4.983146 6.301097 5.519476 2.792785 7.555150 2.180445 7.146784 6.462510 3.503643 2.824935 1.106470 8.646792 4.199551 2.167727 4.924402 6.970646 6.236568 4.880647 6.260577 3.076235 8.136493 2.516041 8.126299 6.790814 6.032819 7.073837 3.863084 3.762308 3.182645 2.143835 1.773587 0.000000 4.594572 6.079656 4.624879 4.255557 4.257599 5.638665 2.193750 6.954920 2.826627 2.827069 6.936291 5.991802 8.122902 1.107342 5.111364 9.465692 6.093640 4.838995 4.930761 4.933502 4.822591 5.487864 3.098903 7.342310 3.170411 2.591325 2.592534 3.166224 7.936187 6.921912 6.371381 6.938233 7.974746 8.360353 0.000000 5.445615 6.376642 5.068453 4.255319 4.758353 6.699027 2.200362 7.800664 2.809018 3.525565 7.490063 7.264946 9.107838 1.106252 6.606543 10.304607 7.648075 4.488115 4.949105 5.661292 4.961302 6.642064 2.525093 8.110307 2.590844 3.121797 3.800657 3.807633 8.368145 7.521635 7.511513 8.275507 9.016434 9.487291 1.787297 0.000000 5.479047 6.406498 5.074018 4.763965 4.255896 6.455727 2.203032 7.615024 3.527479 2.812685 7.276020 7.120456 8.725273 1.106415 6.405570 9.976832 7.550086 4.992451 5.674254 4.925797 4.471979 6.102991 2.526150 8.153465 3.808869 3.802930 3.130414 2.592505 8.230681 7.051620 7.619304 7.999998 8.421088 9.137649 1.788297 1.788861 0.000000 3.314547 5.460999 4.495327 5.423626 4.526771 2.806853 5.286340 4.253554 5.229557 4.283983 5.235948 2.179206 4.664765 5.677139 1.110030 6.206598 2.182459 6.393719 5.688848 4.200442 5.626300 2.557276 6.258963 4.756284 6.209092 4.476546 3.271232 4.801066 6.251811 5.239969 3.096195 2.528864 4.509628 4.366832 4.990607 6.588880 6.090600 0.000000 2.544171 4.957493 3.852069 4.348211 4.320943 2.797909 4.508587 4.264460 4.030535 3.988160 5.154618 2.169349 5.162355 4.900865 1.105390 6.614410 2.186252 5.423060 4.420518 4.419734 5.396850 3.097638 5.544469 4.447403 4.872372 3.094776 3.029603 4.806421 6.136802 5.451283 2.520873 3.082608 5.307915 4.952177 4.181009 5.614886 5.595869 1.776664 0.000000 5.313956 4.209522 5.258301 6.541383 5.667474 4.361911 8.095675 2.941229 7.795149 7.077703 2.819582 5.277789 2.213434 9.483368 6.684183 1.104714 7.739442 6.739805 6.574596 5.058205 5.881574 4.503671 8.275778 3.322776 8.689809 7.876841 7.135281 7.566155 2.316097 2.904019 5.513567 5.016174 2.528048 3.102369 9.555880 10.254395 9.883849 6.753670 7.129288 0.000000 5.237195 4.568693 5.542794 6.669837 6.332730 4.280646 8.506367 2.830584 7.915115 7.628726 3.374786 4.770242 2.199938 9.841690 6.300753 1.106282 7.104907 7.044957 6.427259 5.871330 6.730625 4.783314 8.833318 2.639013 8.749090 7.819294 7.511198 8.302791 2.929038 3.923242 4.697670 4.448845 3.109459 2.569288 9.776179 10.546808 10.400219 6.626433 6.791716 1.786255 0.000000 6.007544 5.526768 6.338882 7.678893 6.762674 4.764805 9.126596 3.550369 8.795054 8.005414 4.105105 5.211802 2.195173 10.393414 6.611759 1.105316 7.383198 8.066516 7.635650 6.039223 7.185215 4.897164 9.474079 3.829793 9.740585 8.672976 7.835546 8.493007 3.856312 4.195712 5.461275 4.603983 2.553135 2.461814 10.293789 11.224289 10.802610 6.678101 7.290003 1.780552 1.786133 0.000000 4.965905 7.091033 6.386040 7.195275 6.806972 4.269611 7.521581 5.318010 7.114816 6.710256 6.699396 2.834862 5.396680 7.851263 2.201125 6.750706 1.106929 8.245710 7.114527 6.485231 7.900024 4.457798 8.531942 5.429222 7.958493 6.192644 5.701070 7.323999 7.518513 6.946056 3.173262 2.602879 5.555952 4.608092 7.031579 8.621449 8.391697 2.550715 3.112660 7.602053 6.933249 7.005457 0.000000 4.488502 6.713637 5.951007 6.420938 6.672264 4.267989 6.991864 5.333456 6.280536 6.522882 6.641578 2.831913 5.841677 7.302284 2.196934 7.137787 1.106456 7.516010 6.144790 6.631742 7.738911 4.792753 8.018324 5.167131 6.958909 5.273542 5.562766 7.325469 7.429537 7.112684 2.618476 3.151981 6.230726 5.176686 6.473503 7.893593 8.033234 3.108409 2.549043 7.947326 7.101430 7.602466 1.786274 0.000000 4.984586 7.352798 6.348868 6.872015 6.683217 4.771715 6.777677 6.109265 6.421426 6.206453 7.290005 3.531579 6.539895 6.796930 2.202356 7.989017 1.105544 7.954339 6.858060 6.576662 7.784146 4.914854 7.864376 6.234717 7.147743 5.396448 5.125333 6.806276 8.221128 7.522895 3.821017 3.805830 6.637668 5.944574 5.845071 7.479114 7.351687 2.530527 2.538208 8.719871 8.170818 8.397173 1.787270 1.786357 0.000000 C15H28O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,13,12,9,10,4,5,11,7,8,6,3,2,1/E:(7,8)(9,10)/rA:45OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;;s6;s4s7;s5s7;s2s8;s6;s8;s7;s12;s13;s15;s4;s4;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5682176 0.3128394 0.2284795 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= 12561 NPrTT= 61866 LenC2= 11558 LenP2D= 36913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.58D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 222 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.422872124499 -737.552177682334 -0.129305557835 -737.843530460557 -0.291352778223 -737.844606763395 -0.001076302838 -737.851298348739 -0.006691585344 -737.851491712834 -0.000193364095 -737.851503655664 -0.000011942830 -737.851506637322 -0.000002981658 -737.851423872980 0.000082764343 -737.851424411061 -0.000000538082 -737.851424357627 0.000000053435 -737.851424438653 -0.000000081027 -737.851424440078 -0.000000001424 -737.851424440173 -0.000000000095 -737.851424440226 -0.000000000053 -737.851424440 15 7.339203867545e+02 -4.440607329394e+03 1.607059071278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023118. IVT= 174964 IEndB= 174964 NGot= 402653184 MDV= 73478495 LenX= 73478495 LenY= 73426978 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= 25651 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861115. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.44D+02 1.60D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.09D+01 4.60D-01. 135 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.75D-02 1.16D-02. 135 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 6.92D-06 1.50D-04. 53 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.47D-10 1.15D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.36D-14 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 596 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.901 -5.115 163.658 1.702 0.528 138.198 262.448 0.782 254.019 5.952 1.277 243.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3727.800S 2017-12-16T15:59:54.000+01:00 -18.75267 -18.75198 -9.98607 -9.94399 -9.93571 -9.90114 -9.89956 -9.89178 -9.88881 -9.88762 -9.88744 -9.88453 -9.88383 -9.87961 -9.87909 -9.87722 -9.87466 -0.95454 -0.89196 -0.75572 -0.73309 -0.70466 -0.68086 -0.66627 -0.65136 -0.63095 -0.59923 -0.57312 -0.55635 -0.54408 -0.51934 -0.51456 -0.49662 -0.48190 -0.44429 -0.43631 -0.41320 -0.39964 -0.39730 -0.39196 -0.38419 -0.37899 -0.37555 -0.37012 -0.35943 -0.35193 -0.34384 -0.33924 -0.33385 -0.32957 -0.32646 -0.32066 -0.31409 -0.30368 -0.30072 -0.29497 -0.29015 -0.28726 -0.28547 -0.27592 -0.27078 -0.26676 -0.26079 -0.25029 -0.24645 -0.20187 -0.19820 0.05860 0.06743 0.07498 0.07948 0.09306 0.09713 0.10249 0.10309 0.11648 0.12151 0.12619 0.12845 0.13601 0.13653 0.13871 0.14155 0.14661 0.14943 0.15604 0.15991 0.16259 0.16598 0.17165 0.17324 0.17873 0.18255 0.18528 0.18681 0.18983 0.19272 0.19883 0.20341 0.20830 0.21107 0.21444 0.21738 0.22328 0.22856 0.23474 0.23828 0.24273 0.24789 0.25173 0.25357 0.26789 0.26907 0.27849 0.28169 0.29002 0.29605 0.30076 0.30845 0.31646 0.32831 0.33092 0.33124 0.34634 0.34907 0.35403 0.36343 0.37131 0.37309 0.37553 0.37977 0.38698 0.39856 0.40400 0.42137 0.43213 0.43704 0.44309 0.45479 0.47357 0.47635 0.48985 0.49255 0.49716 0.50188 0.51462 0.52395 0.53111 0.55126 0.57263 0.58403 0.60353 0.60517 0.66296 0.66548 0.72019 0.75699 0.76934 0.79634 0.84703 0.84828 0.86657 0.89885 0.90676 0.91499 0.92073 0.93960 0.94726 0.96386 0.97232 0.99696 1.00160 1.00998 1.02206 1.04098 1.05322 1.05856 1.06744 1.07613 1.08050 1.08945 1.09343 1.10047 1.10266 1.10913 1.11889 1.13033 1.13412 1.16648 1.17954 1.19201 1.20255 1.21063 1.21430 1.22814 1.25053 1.25857 1.27540 1.28803 1.31822 1.32969 1.37131 1.40038 1.44941 1.47749 1.51398 1.56971 1.85045 1.85688 22.43739 22.49514 22.55030 22.56627 22.60021 22.61097 22.62646 22.65013 22.65443 22.66654 22.67015 22.69337 22.69738 22.70686 22.71263 41.61341 41.62106 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 O O 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 -0.301823 -0.258885 0.361424 -0.515781 -0.492228 0.007331 0.009427 -0.046965 -0.412787 -0.402642 -0.418615 -0.426181 -0.406347 -0.745512 -0.353987 -0.713235 -0.702763 0.212192 0.228221 0.202746 0.225171 0.166575 0.189038 0.227861 0.193939 0.212072 0.206084 0.189970 0.240097 0.179028 0.206557 0.191118 0.194907 0.211034 0.209603 0.213506 0.211360 0.183600 0.231034 0.222951 0.218062 0.217931 0.204472 0.213571 0.216871 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 O O C C C C C C C C C C C C C C C -0.301823 -0.258885 0.361424 -0.075369 -0.064312 0.173906 0.198464 0.180896 -0.006776 -0.006588 0.000510 -0.028505 -0.000406 -0.111044 0.060646 -0.054291 -0.067848 0.00000 4.48803934e-01 1.66419280e-01 7.01564663e-01 1.91900982e+02 -5.11491464e+00 1.63657508e+02 1.70175597e+00 5.27681829e-01 1.38197509e+02 -10.2158 -0.0003 0.0007 0.0009 5.2315 11.5962 41.1848 45.5046 59.1286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.7132 45.4576 59.0739 61.0355 69.5818 101.8513 133.9599 166.8880 179.0881 195.1683 205.2033 218.2707 224.8959 233.2205 266.8548 284.4101 291.5890 293.0270 308.0977 346.1449 398.8320 422.5868 444.0590 451.7675 469.7911 484.0010 495.1933 516.8949 580.6349 628.9909 697.0095 744.1306 759.9526 772.6566 773.6026 827.8100 874.2750 881.8217 889.2540 899.5355 905.3323 916.2197 930.6354 937.9808 954.3057 963.3179 988.1954 1013.2372 1026.6807 1035.6496 1040.9257 1050.3274 1075.3859 1080.9339 1087.5444 1095.4434 1107.9738 1128.0775 1146.2136 1147.3133 1154.3561 1155.0854 1196.1256 1214.2161 1231.6508 1238.4066 1248.3050 1257.1297 1267.5042 1275.6438 1284.0542 1293.8671 1298.9883 1300.0534 1305.8768 1321.1971 1325.2827 1330.7560 1340.8268 1342.0224 1349.8173 1357.1233 1360.9959 1365.7506 1385.1737 1387.3882 1392.2734 1449.1560 1450.5330 1453.4310 1465.9722 1467.9913 1469.8348 1472.1594 1474.2258 1475.0021 1476.6057 1477.5258 1481.1445 1485.6920 1488.1775 2907.0864 2935.7381 2939.5742 2962.2179 2964.9326 2967.5302 2970.2319 2972.3105 2978.7829 2979.6162 2980.2260 2989.2356 2992.8009 3004.8702 3025.8940 3029.0978 3029.7317 3038.3503 3046.4180 3051.3278 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