Gaussian 09 GINC-KIMIK2024 CBGUSER 000287633 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:13,14,9,10,12,11,17,18,15,16,5,6,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)/rA:40OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s4s6;s5;s6;s7;s8;s9s12;s10s11;s1;s2s15;s3;s4s17;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11099.inp" -scrdir="/scratch/" chk=000287633.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 000287633 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 16 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 7 15 7 16 8 17 8 18 6 7 9 19 8 10 20 11 12 13 21 22 14 23 24 14 25 26 13 27 28 29 31 30 32 16 33 34 35 36 18 37 38 39 40 1.451 1.4433 1.4456 1.4437 1.451 1.4433 1.4456 1.4437 1.5446 1.5399 1.5365 1.1217 1.5399 1.5365 1.1217 1.5334 1.5334 1.5326 1.1077 1.108 1.5326 1.108 1.1077 1.532 1.1053 1.1081 1.532 1.1081 1.1053 1.1058 1.1096 1.1096 1.1058 1.5349 1.1021 1.1017 1.1018 1.102 1.5349 1.1017 1.1021 1.102 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 6 7 7 9 5 5 5 8 8 10 1 1 1 2 2 5 3 3 3 4 4 6 5 5 5 13 13 21 6 6 6 14 14 23 7 7 7 14 14 25 8 8 8 13 13 27 9 9 9 12 12 29 10 10 10 11 11 30 1 1 1 16 16 33 2 2 2 15 15 35 3 3 3 18 18 37 4 4 4 17 17 39 1 2 3 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 18 18 18 18 18 18 15 16 17 18 7 9 19 9 19 19 8 10 20 10 20 20 2 5 11 5 11 11 4 6 12 6 12 12 13 21 22 21 22 22 14 23 24 23 24 24 14 25 26 25 26 26 13 27 28 27 28 28 12 29 31 29 31 31 11 30 32 30 32 32 16 33 34 33 34 34 15 35 36 35 36 36 18 37 38 37 38 38 17 39 40 39 40 40 110.1328 109.9917 110.133 109.9923 109.3455 110.8069 108.8648 111.767 107.1425 108.8036 109.3455 110.8069 108.8649 111.767 107.1425 108.8036 105.4801 107.7981 108.4089 109.7198 110.607 114.3954 105.4806 107.798 108.4088 109.7201 110.6064 114.3954 110.573 109.2494 109.6889 110.4181 110.8292 105.9707 110.573 109.6889 109.2494 110.8292 110.4181 105.9707 111.1968 109.7225 108.6127 110.3681 110.7723 106.0219 111.1969 108.6128 109.7224 110.7722 110.3681 106.0219 111.7333 110.0131 109.6958 109.7727 109.2204 106.2519 111.7332 109.6959 110.0131 109.2204 109.7727 106.2519 105.4935 105.2109 106.8694 114.2194 113.8599 110.405 105.4311 107.2169 104.9095 113.7461 114.3663 110.3885 105.4935 106.8693 105.2109 113.86 114.2195 110.4048 105.4315 104.9097 107.2164 114.3661 113.7463 110.3885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 15 15 15 7 7 7 16 16 16 7 7 7 17 17 17 8 8 8 18 18 18 8 8 8 7 7 7 9 9 9 19 19 19 6 6 6 9 9 9 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 10 10 10 20 20 20 5 5 5 8 8 8 20 20 20 1 1 1 2 2 2 5 5 5 3 3 3 4 4 4 6 6 6 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 1 33 33 33 34 34 34 3 3 3 37 37 37 38 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 7 7 15 15 15 7 7 7 16 16 16 8 8 8 17 17 17 8 8 8 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 5 11 16 33 34 1 5 11 15 35 36 4 6 12 18 37 38 3 6 12 17 39 40 8 10 20 8 10 20 8 10 20 1 2 11 1 2 11 1 2 11 13 21 22 13 21 22 13 21 22 3 4 12 3 4 12 3 4 12 14 23 24 14 23 24 14 23 24 14 25 26 14 25 26 14 25 26 13 27 28 13 27 28 13 27 28 12 29 31 12 29 31 12 29 31 11 30 32 11 30 32 11 30 32 10 30 32 10 30 32 10 30 32 9 29 31 9 29 31 9 29 31 2 35 36 2 35 36 2 35 36 4 39 40 4 39 40 4 39 40 17.3604 134.5303 -101.1344 -9.1943 -130.294 112.3184 -19.0851 -134.9468 97.9297 13.4653 -108.0601 134.5566 -17.3574 -134.5278 101.1369 9.1944 -112.3185 130.2941 19.0801 134.942 -97.9347 -13.4602 -134.5516 108.0652 -179.9999 -56.3679 63.251 56.368 -180.0 -60.381 -63.2509 60.3811 -180.0 173.7844 -71.8313 53.1352 -63.152 51.2322 176.1988 55.9505 170.3347 -64.6987 -59.4595 178.8205 63.0675 178.3106 56.5906 -59.1624 60.1961 -61.5239 -177.2769 -173.7842 71.8309 -53.1351 63.1523 -51.2327 -176.1987 -55.9502 -170.3351 64.6989 59.4594 -63.0676 -178.8206 -178.3107 59.1623 -56.5907 -60.1963 177.2768 61.5237 -171.6708 65.9446 -49.5307 73.1357 -49.2489 -164.7242 -51.3609 -173.7455 70.7792 171.6704 49.5303 -65.945 -73.1359 164.724 49.2487 51.3607 -70.7795 173.7452 57.1296 179.3224 -64.143 178.1583 -59.6488 56.8857 -64.7289 57.4639 173.9985 -57.1297 64.143 -179.3225 64.7287 -173.9986 -57.464 -178.1584 -56.8858 59.6488 52.3073 -69.2404 174.6379 174.3177 52.7701 -63.3516 -68.5719 169.8804 53.7587 -52.3071 -174.6377 69.2406 68.5723 -53.7583 -169.88 -174.3174 63.352 -52.7697 -2.5394 114.6475 -117.2498 112.4997 -130.3134 -2.2107 -119.4038 -2.217 125.8858 2.5364 117.2472 -114.6502 119.4008 -125.8884 2.2143 -112.5028 2.208 130.3106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10795 LenP2D= 35545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.75D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00351 0.00485 0.00512 0.00526 0.00586 0.00596 0.00615 0.00754 0.01172 0.01469 0.01534 0.02386 0.02400 0.03559 0.03604 0.03946 0.04077 0.04185 0.04260 0.04386 0.04540 0.04615 0.04685 0.04755 0.04857 0.04860 0.04917 0.04942 0.05223 0.05253 0.05431 0.05450 0.05492 0.05499 0.05781 0.05944 0.06306 0.06869 0.07159 0.07986 0.07994 0.08035 0.08041 0.08063 0.08073 0.08123 0.08180 0.09275 0.09342 0.09452 0.10213 0.10371 0.10913 0.10954 0.11050 0.11295 0.11431 0.11673 0.11768 0.11936 0.12796 0.12802 0.12960 0.14813 0.15446 0.16005 0.17586 0.18589 0.19905 0.20460 0.21962 0.22331 0.23061 0.26671 0.26759 0.27039 0.27528 0.27925 0.28023 0.28547 0.28901 0.28982 0.29017 0.30573 0.31179 0.31397 0.31570 0.32646 0.32651 0.32753 0.32805 0.32808 0.32816 0.32849 0.32927 0.33050 0.33058 0.33106 0.33271 0.33372 0.33449 0.33465 0.33481 0.33489 0.33493 0.33509 0.33746 0.35066 0.35083 0.36112 0.36958 0.38392 0.38576 0.38942 RFO step: Lambda=-2.37698600D-07. 1 2 0.00023459 0.00000008 0.00000040 0.00000039 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 2.82870 2.79372 2.80993 2.79003 2.82870 2.79372 2.80993 2.79003 2.94829 2.91655 2.92270 2.09786 2.91655 2.92270 2.09786 2.90439 2.90439 2.91860 2.09020 2.09279 2.91860 2.09279 2.09020 2.92091 2.09030 2.09222 2.92091 2.09222 2.09030 2.09154 2.09293 2.09293 2.09154 2.90990 2.09325 2.08372 2.09479 2.08113 2.90990 2.08372 2.09325 2.08113 2.09479 1.88382 1.85487 1.88382 1.85487 1.91867 1.95105 1.87880 1.96388 1.85265 1.89400 1.91867 1.95105 1.87880 1.96388 1.85265 1.89400 1.84432 1.93116 1.88480 1.89765 1.93038 1.97145 1.84432 1.93116 1.88480 1.89765 1.93038 1.97145 1.94109 1.90399 1.89809 1.92110 1.92033 1.87795 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2.92091 2.09027 2.09227 2.92091 2.09227 2.09027 2.09152 2.09292 2.09292 2.09152 2.90989 2.09328 2.08370 2.09482 2.08119 2.90989 2.08370 2.09328 2.08119 2.09482 1.88409 1.85474 1.88409 1.85474 1.91876 1.95106 1.87871 1.96394 1.85264 1.89392 1.91876 1.95106 1.87871 1.96394 1.85264 1.89393 1.84429 1.93156 1.88491 1.89742 1.93006 1.97151 1.84429 1.93156 1.88491 1.89742 1.93006 1.97151 1.94108 1.90398 1.89813 1.92107 1.92027 1.87802 1.94108 1.89813 1.90398 1.92027 1.92107 1.87802 1.93659 1.90195 1.88479 1.93931 1.92773 1.87142 1.93659 1.88479 1.90195 1.92773 1.93931 1.87142 1.94119 1.92391 1.91250 1.91485 1.89818 1.87171 1.94119 1.91250 1.92391 1.89818 1.91485 1.87171 1.80361 1.92480 1.87965 1.94339 1.98630 1.92144 1.79088 1.93303 1.87030 1.94648 1.99618 1.92138 1.80361 1.87965 1.92480 1.98630 1.94339 1.92144 1.79088 1.87030 1.93303 1.99618 1.94648 1.92138 -0.03111 2.01993 -2.09696 0.40809 -1.67077 2.51534 -0.38092 -2.45478 1.65456 0.62607 -1.45319 2.73397 0.03111 -2.01993 2.09696 -0.40809 -2.51534 1.67077 0.38093 2.45478 -1.65455 -0.62608 -2.73398 1.45319 3.14159 -0.94733 1.13093 0.94733 3.14159 -1.06333 -1.13093 1.06333 3.14159 3.06816 -1.19686 0.95231 -1.02811 0.99006 3.13923 1.04103 3.05920 -1.07482 -0.97025 -3.09244 1.14705 -3.13945 1.02155 -1.02215 1.09898 -1.02320 -3.06690 -3.06816 1.19686 -0.95231 1.02811 -0.99006 -3.13923 -1.04102 -3.05919 1.07483 0.97026 -1.14705 3.09244 3.13945 1.02215 -1.02155 -1.09898 3.06690 1.02320 -3.10956 1.03286 -0.99451 1.16346 -0.97731 -3.00468 -0.96749 -3.10826 1.14755 3.10956 0.99451 -1.03286 -1.16346 3.00468 0.97731 0.96749 -1.14755 3.10826 0.97034 3.09827 -1.12896 3.08253 -1.07273 0.98323 -1.13396 0.99397 3.04992 -0.97034 1.12896 -3.09827 1.13396 -3.04992 -0.99397 -3.08253 -0.98323 1.07273 0.96119 -1.14655 3.09437 3.08017 0.97242 -1.06983 -1.12839 3.04705 1.00479 -0.96119 -3.09437 1.14655 1.12839 -1.00479 -3.04705 -3.08017 1.06983 -0.97243 -0.63177 1.43806 -2.65068 1.43420 -2.77915 -0.58471 -2.66491 -0.59508 1.59936 0.63177 2.65068 -1.43806 2.66492 -1.59936 0.59509 -1.43420 0.58471 2.77916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000019 0.001250 0.000235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.308675e-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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 7 15 7 16 8 17 8 18 6 7 9 19 8 10 20 11 12 13 21 22 14 23 24 14 25 26 13 27 28 29 31 30 32 16 33 34 35 36 18 37 38 39 40 1.4969 1.4784 1.487 1.4764 1.4969 1.4784 1.487 1.4764 1.5602 1.5434 1.5466 1.1101 1.5434 1.5466 1.1101 1.5369 1.5369 1.5445 1.1061 1.1075 1.5445 1.1075 1.1061 1.5457 1.1061 1.1072 1.5457 1.1072 1.1061 1.1068 1.1075 1.1075 1.1068 1.5399 1.1077 1.1027 1.1085 1.1013 1.5399 1.1027 1.1077 1.1013 1.1085 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 8 8 6 6 6 7 7 9 5 5 5 8 8 10 1 1 1 2 2 5 3 3 3 4 4 6 5 5 5 13 13 21 6 6 6 14 14 23 7 7 7 14 14 25 8 8 8 13 13 27 9 9 9 12 12 29 10 10 10 11 11 30 1 1 1 16 16 33 2 2 2 15 15 35 3 3 3 18 18 37 4 4 4 17 17 39 1 2 3 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 18 18 18 18 18 18 15 16 17 18 7 9 19 9 19 19 8 10 20 10 20 20 2 5 11 5 11 11 4 6 12 6 12 12 13 21 22 21 22 22 14 23 24 23 24 24 14 25 26 25 26 26 13 27 28 27 28 28 12 29 31 29 31 31 11 30 32 30 32 32 16 33 34 33 34 34 15 35 36 35 36 36 18 37 38 37 38 38 17 39 40 39 40 40 107.9352 106.2762 107.9352 106.2761 109.9318 111.7868 107.6471 112.5222 106.1489 108.5183 109.9319 111.7868 107.6471 112.5221 106.1488 108.5183 105.6715 110.6473 107.9909 108.7272 110.6026 112.9559 105.6715 110.6471 107.991 108.7273 110.6026 112.9559 111.216 109.0907 108.7527 110.0707 110.027 107.5986 111.216 108.7526 109.0907 110.027 110.0708 107.5985 110.9452 108.9767 108.0034 111.1065 110.4546 107.2273 110.9452 108.0034 108.9768 110.4546 111.1064 107.2273 111.2294 110.2319 109.577 109.7132 108.7552 107.237 111.2293 109.577 110.232 108.7552 109.7132 107.237 103.3402 110.2894 107.6948 111.3491 113.7918 110.0975 102.6007 110.7532 107.1479 111.5138 114.3904 110.1005 103.3403 107.6949 110.2892 113.7917 111.3491 110.0975 102.6007 107.148 110.7533 114.3904 111.5138 110.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 15 15 15 7 7 7 16 16 16 7 7 7 17 17 17 8 8 8 18 18 18 8 8 8 7 7 7 9 9 9 19 19 19 6 6 6 9 9 9 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 10 10 10 20 20 20 5 5 5 8 8 8 20 20 20 1 1 1 2 2 2 5 5 5 3 3 3 4 4 4 6 6 6 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 1 33 33 33 34 34 34 3 3 3 37 37 37 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 7 7 7 15 15 15 7 7 7 16 16 16 8 8 8 17 17 17 8 8 8 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 5 11 16 33 34 1 5 11 15 35 36 4 6 12 18 37 38 3 6 12 17 39 40 8 10 20 8 10 20 8 10 20 1 2 11 1 2 11 1 2 11 13 21 22 13 21 22 13 21 22 3 4 12 3 4 12 3 4 12 14 23 24 14 23 24 14 23 24 14 25 26 14 25 26 14 25 26 13 27 28 13 27 28 13 27 28 12 29 31 12 29 31 12 29 31 11 30 32 11 30 32 11 30 32 10 30 32 10 30 32 10 30 32 9 29 31 9 29 31 9 29 31 2 35 36 2 35 36 2 35 36 4 39 40 4 39 40 4 39 -1.7759 115.7444 -120.1591 23.3881 -95.7267 144.1083 -21.8422 -140.6459 94.7845 35.8936 -83.2209 156.6776 1.7748 -115.7455 120.158 -23.3873 -144.1075 95.7276 21.8432 140.6467 -94.7836 -35.8941 -156.6781 83.2204 179.9999 -54.2866 64.797 54.2864 179.9999 -60.9165 -64.7972 60.9162 179.9998 175.795 -68.5759 54.5927 -58.9113 56.7179 179.8865 59.6454 175.2745 -61.5569 -55.5788 -177.1738 65.7368 -179.8549 58.5502 -58.5393 62.9879 -58.607 -175.6965 -175.7949 68.5761 -54.5926 58.9114 -56.7177 -179.8863 -59.6452 -175.2742 61.5571 55.579 -65.7366 177.174 179.8552 58.5396 -58.5498 -62.9877 175.6967 58.6073 -178.1524 59.2072 -56.9644 66.6657 -55.9746 -172.1463 -55.4567 -178.097 65.7314 178.1522 56.9642 -59.2075 -66.6659 172.1461 55.9745 55.4566 -65.7314 178.0969 55.5866 177.5135 -64.6948 176.6084 -61.4647 56.327 -64.9808 56.9462 174.7378 -55.5865 64.6948 -177.5135 64.9808 -174.7378 -56.9461 -176.6083 -56.3269 61.4648 55.0767 -65.6891 177.3044 176.4745 55.7087 -61.2978 -64.6575 174.5767 57.5702 -55.0768 -177.3045 65.689 64.6573 -57.5704 -174.5769 -176.4747 61.2976 -55.7089 -36.2118 82.369 -151.8749 82.1685 -159.2507 -33.4946 -152.6949 -34.1141 91.642 36.2116 151.8747 -82.3692 152.6949 -91.642 34.1141 -82.1686 33.4945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:13,14,9,10,12,11,17,18,15,16,5,6,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)/rA:40OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s4s6;s5;s6;s7;s8;s9s12;s10s11;s1;s2s15;s3;s4s17;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305458 0.000000 6.150047 5.249223 0.000000 5.249227 5.283555 2.305465 0.000000 2.417198 2.442023 3.776445 3.031064 0.000000 3.776448 3.031064 2.417195 2.442026 1.544574 0.000000 1.451044 1.445633 4.931260 4.402210 1.539910 2.516517 0.000000 4.931263 4.402209 1.451042 1.445633 2.516516 1.539910 3.875906 0.000000 2.946741 2.864124 4.222431 3.654507 1.536517 2.536267 2.546971 2.936826 0.000000 4.222434 3.654510 2.946740 2.864131 2.536266 1.536516 2.936825 2.546970 3.898892 0.000000 2.421160 2.449778 5.231685 4.719916 2.583227 2.973348 1.533364 4.413743 3.935373 2.536638 0.000000 5.231687 4.719915 2.421158 2.449770 2.973349 2.583228 4.413744 1.533365 2.536639 3.935372 5.351825 0.000000 4.324133 4.308379 3.782463 3.080490 2.522812 2.986954 3.899738 2.529227 1.532559 4.398358 5.105644 1.532000 0.000000 3.782465 3.080496 4.324131 4.308385 2.986953 2.522811 2.529226 3.899737 4.398358 1.532559 1.532000 5.105644 5.309165 0.000000 1.443326 2.370548 7.156375 6.536349 3.552776 4.791245 2.372854 6.022149 3.737880 5.292856 3.260293 6.170649 5.225571 4.601349 0.000000 2.371258 1.443671 6.669089 6.562157 3.572994 4.428847 2.366661 5.753118 3.719534 4.995384 3.253096 5.909867 5.242071 4.219292 1.534949 0.000000 7.156365 6.536334 1.443326 2.370552 4.791236 3.552758 6.022131 2.372856 5.292864 3.737840 6.170615 3.260321 4.601373 5.225530 8.292803 7.950926 0.000000 6.669074 6.562136 2.371258 1.443670 4.428835 3.572968 5.753090 2.366667 4.995404 3.719469 5.909811 3.253146 4.219341 5.242004 7.950923 7.897845 1.534947 0.000000 2.598879 3.382025 4.121501 2.710955 1.121652 2.182695 2.155838 2.773642 2.174857 2.774902 2.844077 3.325903 2.758382 3.363680 3.965980 4.347465 4.846206 4.137263 0.000000 4.121504 2.710957 2.598874 3.382028 2.182695 1.121652 2.773644 2.155837 2.774903 2.174856 3.325905 2.844080 3.363682 2.758382 4.846217 4.137279 3.965964 4.347445 3.107863 0.000000 2.570320 3.137429 5.293741 4.453447 2.170252 3.493076 2.757955 3.952686 1.107661 4.700264 4.219287 3.498192 2.181764 5.005221 3.238000 3.583142 6.294408 5.836795 2.506860 3.776742 0.000000 3.341443 2.509140 4.375109 4.365486 2.176145 2.802241 2.785431 3.338864 1.107968 4.215257 4.202130 2.838739 2.187215 4.550276 3.765311 3.336061 5.621674 5.608417 3.096359 2.576291 1.769138 0.000000 4.375114 4.365488 3.341442 2.509145 2.802239 2.176143 3.338863 2.785427 4.215256 1.107968 2.838737 4.202126 4.550275 2.187214 5.621667 5.608397 3.765269 3.335984 2.576290 3.096357 4.897363 4.773950 0.000000 5.293744 4.453450 2.570320 3.137439 3.493076 2.170251 3.952685 2.757954 4.700264 1.107661 3.498191 4.219287 5.005221 2.181764 6.294399 5.836772 3.237952 3.583069 3.776742 2.506858 5.606909 4.897363 1.769139 0.000000 2.720576 2.628389 6.190542 5.819141 3.523334 3.948643 2.171792 5.441273 4.712360 3.493874 1.105268 6.317612 6.013244 2.178837 3.100821 3.015577 7.182104 6.993315 3.854098 4.097334 4.871223 4.826634 3.861571 4.336209 0.000000 2.573286 3.378642 5.614512 4.666453 2.909588 3.458345 2.159543 4.699009 4.312642 2.869634 1.108075 5.685611 5.343001 2.186082 3.642862 4.037604 6.351971 5.841078 2.724377 4.079238 4.467740 4.815077 2.728249 3.871823 1.767909 0.000000 5.614518 4.666458 2.573281 3.378636 3.458350 2.909593 4.699017 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3.361475 2.801207 3.345922 3.952111 4.383412 4.734956 4.148914 0.000000 4.183331 2.680107 2.693270 3.397065 2.171788 1.110140 2.790573 2.137172 2.794506 2.171432 3.361470 2.777165 3.345923 2.801205 4.734941 4.148901 3.952116 4.383413 3.076365 0.000000 2.633651 3.282007 5.385817 4.375003 2.175892 3.521886 2.796049 3.965609 1.106088 4.742368 4.229498 3.508934 2.186615 5.044780 3.035682 3.802436 6.325557 5.758325 2.483219 3.806149 0.000000 3.346151 2.557751 4.520710 4.365837 2.172509 2.847603 2.791208 3.382829 1.107455 4.263506 4.223022 2.838625 2.187077 4.597633 3.433390 3.445134 5.755889 5.606984 3.081472 2.616891 1.786225 0.000000 4.520710 4.365834 3.346153 2.557752 2.847601 2.172509 3.382828 2.791209 4.263503 1.107455 2.838625 4.223021 4.597628 2.187077 5.755887 5.606988 3.433413 3.445152 2.616887 3.081472 4.933769 4.819039 0.000000 5.385816 4.374999 2.633642 3.281998 3.521886 2.175892 3.965608 2.796045 4.742368 1.106088 3.508934 4.229495 5.044776 2.186615 6.325554 5.758327 3.035693 3.802440 3.806146 2.483220 5.642894 4.933773 1.786225 0.000000 2.676011 2.694038 6.310997 5.805260 3.511153 3.982042 2.165958 5.468018 4.731894 3.517006 1.106138 6.326482 6.036035 2.200913 3.372957 2.964256 6.992713 7.062356 3.777609 4.174860 4.887042 4.867933 3.857797 4.359560 0.000000 2.642646 3.423578 5.606092 4.545335 2.837960 3.398957 2.154022 4.623080 4.254730 2.842444 1.107154 5.607514 5.280986 2.193398 3.935343 4.050827 6.017477 5.803151 2.591707 4.050298 4.408315 4.775136 2.683189 3.857169 1.781779 0.000000 5.606092 4.545325 2.642647 3.423577 3.398957 2.837960 4.623077 2.154022 2.842444 4.254731 5.607512 1.107154 2.193398 5.280986 6.017455 5.803130 3.935335 4.050815 4.050301 2.591709 3.857169 2.683188 4.775137 4.408315 6.494836 6.064629 0.000000 6.311004 5.805254 2.676018 2.694037 3.982044 3.511154 5.468019 2.165959 3.517007 4.731895 6.326484 1.106138 2.200913 6.036036 6.992697 7.062341 3.372946 2.964240 4.174866 3.777610 4.359560 3.857796 4.867935 4.887039 7.344086 6.494841 1.781778 0.000000 5.072624 4.981850 4.632382 4.042359 3.511952 4.006459 4.750199 3.496694 2.189205 5.492558 6.056432 2.183626 1.106793 6.344558 5.425439 5.839124 5.571343 4.976812 3.815282 4.164626 2.539358 2.510416 5.698931 6.053200 6.902786 6.264069 2.513914 2.547113 0.000000 4.174719 2.732491 4.583196 4.993654 3.408914 2.829916 2.815857 4.255090 4.630998 2.181348 2.171770 5.289195 5.612073 1.107532 4.753360 3.822090 5.396722 5.958144 4.030911 2.625987 5.300890 4.519242 3.098403 2.496752 2.497145 3.095167 5.217456 6.256525 6.511715 0.000000 4.583207 4.993654 4.174721 2.732491 2.829916 3.408910 4.255092 2.815855 2.181348 4.630993 5.289195 2.171770 1.107533 5.612071 5.396712 5.958137 4.753355 3.822079 2.625989 4.030910 2.496752 3.098403 4.519234 5.300883 6.256525 5.217456 3.095167 2.497146 1.782721 6.068285 0.000000 4.632380 4.042360 5.072619 4.981851 4.006459 3.511952 3.496694 4.750199 5.492559 2.189205 2.183626 6.056432 6.344557 1.106793 5.571350 4.976826 5.425457 5.839139 4.164623 3.815281 6.053202 5.698935 2.510416 2.539360 2.547115 2.513912 6.264069 6.902788 7.371358 1.782721 6.511711 0.000000 2.132675 2.804726 7.183266 6.500022 3.610761 4.930022 2.966695 5.911615 3.154395 5.828191 4.288567 5.658090 4.570419 5.435706 1.107702 2.200017 8.258669 7.936077 4.129241 4.879244 2.518049 3.002247 6.222838 6.760638 4.360932 4.719800 5.677938 6.638955 4.769874 5.426538 5.009035 6.367294 0.000000 2.095801 3.316440 8.180725 7.367976 4.434809 5.730988 3.275500 6.941802 4.527469 6.212012 4.050153 7.012211 6.007786 5.432419 1.102655 2.226419 9.131588 8.833662 4.760365 5.776297 3.928136 4.514971 6.520835 7.196221 3.718478 4.375203 7.109299 8.027168 6.385388 5.494748 6.286059 6.139218 1.811698 0.000000 2.823363 2.137402 7.348246 7.167204 4.276463 4.987497 2.826337 6.448319 4.786272 5.179785 3.144164 6.807389 6.306325 4.060348 2.202710 1.108517 8.390548 8.509595 4.939101 4.720537 4.751300 4.458134 5.803689 5.940750 2.522602 3.981101 6.669847 7.908885 6.853283 3.722720 6.819064 4.706081 3.104615 2.465046 0.000000 3.328033 2.086010 7.187003 7.235092 4.315227 5.030188 3.289730 6.285490 4.247642 5.697089 4.229268 6.253025 5.700993 4.951320 2.232616 1.101286 8.427887 8.555104 5.192170 4.525515 4.224902 3.584060 6.439953 6.385788 3.984912 5.109776 5.914975 7.334519 5.994197 4.460862 6.420258 5.826235 2.468681 2.834246 1.811281 0.000000 8.180736 7.367971 2.095804 3.316439 5.730994 4.434816 6.941809 3.275499 6.212008 4.527486 7.012226 4.050140 5.432408 6.007802 9.131581 8.833658 1.102655 2.226418 5.776310 4.760368 7.196218 6.520830 4.514996 3.928150 8.027183 7.109321 4.375188 3.718461 6.139202 6.286069 5.494738 6.385409 9.172683 10.128648 9.336197 9.271928 0.000000 7.183294 6.500037 2.132674 2.804727 4.930043 3.610781 5.911639 2.966702 5.828204 3.154424 5.658120 4.288567 5.435709 4.570447 8.258686 7.936097 1.107702 2.200017 4.879268 4.129258 6.760652 6.222853 3.002281 2.518071 6.638985 5.677972 4.719801 4.360926 6.367295 5.009058 5.426539 4.769905 8.500097 9.172708 8.272463 8.528689 1.811698 0.000000 7.187029 7.235101 3.328033 2.086011 5.030201 4.315237 6.285509 3.289730 5.697091 4.247660 6.253052 4.229257 4.951310 5.701015 8.427898 8.555117 2.232616 1.101286 4.525534 5.192176 6.385791 6.439955 3.584086 4.224911 7.334546 5.915009 5.109765 3.984895 5.826221 6.420274 4.460852 5.994222 8.528680 9.271948 9.020682 9.241972 2.834245 2.468681 0.000000 7.348252 7.167192 2.823366 2.137402 4.987494 4.276460 6.448318 2.826329 5.179771 4.786277 6.807396 3.144142 4.060327 6.306330 8.390532 8.509581 2.202710 1.108517 4.720543 4.939094 5.940736 5.803673 4.458148 4.751302 7.908891 6.669861 3.981079 2.522575 4.706055 6.819064 3.722701 6.853292 8.272428 9.336187 9.159276 9.020653 2.465044 3.104615 1.811281 0.000000 0.8538326 0.2928488 0.2513053 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= 219 220 220 220 220 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10787 LenP2D= 35559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.47D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.133687885881 -846.224172111076 -0.090484225194 -846.453511872892 -0.229339761816 -846.456304882176 -0.002793009284 -846.461613598863 -0.005308716688 -846.461688728056 -0.000075129192 -846.461702206578 -0.000013478522 -846.461781478037 -0.000079271460 -846.461781792762 -0.000000314725 -846.461781880115 -0.000000087352 -846.461781974984 -0.000000094869 -846.461781979585 -0.000000004601 -846.461781979730 -0.000000000145 -846.461781979745 -0.000000000015 -846.461781979768 -0.000000000023 -846.461781980 15 8.430740493705e+02 -5.033210008245e+03 1.816128965114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12223449e-05 7.48031982e-05 -6.26100741e-06 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 8 8 8 8 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 -0.007633097 -0.005347048 0.019737398 -0.019041310 -0.000512562 -0.016086431 0.007632045 0.005346875 -0.019736952 0.019041331 0.000510913 0.016086050 0.000907184 0.002783445 0.000502759 -0.000906541 -0.002783913 -0.000502920 -0.004978967 0.007616395 0.012142600 0.004979185 -0.007618312 -0.012142643 0.007435727 -0.004067165 0.002008180 -0.007435868 0.004067309 -0.002008004 -0.000845119 0.004172618 0.003186776 0.000845605 -0.004172517 -0.003187555 -0.000085926 -0.008567531 0.005296806 0.000086081 0.008567757 -0.005296323 0.010089022 -0.003794487 0.009852301 0.006073668 -0.000522384 -0.013167838 -0.010089150 0.003794398 -0.009853245 -0.006074200 0.000523339 0.013169024 0.001658588 0.000143663 -0.007390427 -0.001658533 -0.000143753 0.007390353 -0.001368339 0.000290058 0.001001151 -0.002090661 0.001496973 -0.000510114 0.002090726 -0.001496789 0.000510261 0.001368262 -0.000289899 -0.001001275 0.002220376 -0.001377531 -0.001128270 -0.002318637 -0.001856453 -0.000500137 0.002318762 0.001856573 0.000500184 -0.002220665 0.001377675 0.001128408 -0.000200943 -0.001219756 -0.000386854 -0.000380099 -0.001153372 0.000730148 0.000380164 0.001153307 -0.000730389 0.000200878 0.001219909 0.000386865 0.006272721 -0.001404273 -0.003497697 0.007488206 -0.001298184 -0.003954387 0.008051373 -0.001085845 0.000285050 0.006815315 -0.001084129 0.000381891 -0.007487874 0.001298463 0.003954552 -0.006272571 0.001404343 0.003497895 -0.006815512 0.001084639 -0.000381901 -0.008051207 0.001087253 -0.000285291 0.019737398 0.006185228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -846.478751947354 -846.478766643796 -0.000014696442 -846.478766580634 0.000000063162 -846.478766819021 -0.000000238387 -846.478766834752 -0.000000015731 -846.478766838475 -0.000000003723 -846.478766838550 -0.000000000075 -846.478766838601 -0.000000000051 -846.478766839 8 8.423377941136e+02 -5.010443643603e+03 1.805185290679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.765990 -18.765989 -18.759812 -18.759811 -9.989357 -9.989345 -9.950153 -9.950153 -9.947317 -9.947317 -9.892367 -9.892294 -9.884787 -9.884784 -9.882692 -9.882690 -9.877290 -9.877283 -0.974752 -0.974153 -0.888036 -0.887978 -0.764875 -0.725534 -0.698073 -0.680540 -0.663116 -0.635493 -0.612110 -0.569189 -0.565136 -0.549509 -0.543293 -0.509702 -0.486811 -0.482311 -0.454607 -0.445269 -0.443131 -0.424730 -0.406985 -0.406265 -0.398559 -0.397307 -0.393976 -0.380018 -0.370432 -0.361754 -0.355393 -0.351988 -0.340490 -0.335622 -0.333180 -0.317295 -0.306040 -0.300943 -0.295794 -0.292647 -0.286372 -0.277831 -0.273807 -0.268704 -0.263671 -0.256853 -0.250537 -0.213302 -0.212802 -0.206343 -0.192081 0.040681 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-0.01319 1.17426 0.81417 0.71974 0.65443 0.88366 0.85720 0.92786 0.11250 0.11521 0.21288 1.17426 0.81417 0.71974 0.65443 0.88366 0.85720 0.92786 0.11250 0.11521 0.21288 1.17427 0.81412 0.72471 0.63138 0.90634 0.85551 0.91026 0.16103 0.09345 0.20612 1.17427 0.81412 0.72471 0.63138 0.90634 0.85551 0.91026 0.16103 0.09345 0.20612 1.17428 0.81422 0.72094 0.63751 0.85316 0.90440 0.90227 0.06084 0.16214 0.16635 1.17428 0.81422 0.72094 0.63751 0.85316 0.90440 0.90227 0.06084 0.16214 0.16635 1.17443 0.81417 0.74900 0.60437 0.84611 0.90806 0.83152 0.14309 0.15211 0.08924 1.17442 0.81415 0.75001 0.60511 0.71761 0.94900 0.92047 0.07438 0.18929 0.13911 1.17443 0.81417 0.74900 0.60437 0.84610 0.90806 0.83153 0.14309 0.15211 0.08924 1.17442 0.81415 0.75001 0.60511 0.71761 0.94901 0.92047 0.07438 0.18929 0.13911 0.51110 0.22874 0.51110 0.22874 0.51419 0.26911 0.51188 0.26788 0.51188 0.26788 0.51419 0.26911 0.51396 0.27855 0.51075 0.26714 0.51075 0.26714 0.51396 0.27855 0.51485 0.28858 0.51216 0.26968 0.51216 0.26968 0.51485 0.28858 0.51547 0.27836 0.51406 0.26415 0.51511 0.27923 0.51420 0.25402 0.51406 0.26415 0.51547 0.27836 0.51420 0.25402 0.51511 0.27923 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 O O O O 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 -0.284903 -0.294241 -0.284903 -0.294241 -0.119514 -0.119515 0.282711 0.282711 -0.471897 -0.471897 -0.477186 -0.477186 -0.396123 -0.396123 -0.312101 -0.333559 -0.312100 -0.333560 0.260155 0.260155 0.216706 0.220235 0.220235 0.216706 0.207483 0.222108 0.222108 0.207483 0.196575 0.218158 0.218157 0.196575 0.206169 0.221790 0.205659 0.231776 0.221790 0.206169 0.231776 0.205659 0.00000 -7.27537517e-06 -1.94833819e-05 1.47443160e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0001 -86.0140 -103.1798 -116.1091 -4.4941 -8.5943 1.1020 15.7537 -1.4122 -14.3415 -4.4941 -8.5943 1.1020 -0.0030 0.0004 0.0053 -0.0007 -0.0005 0.0009 -0.0006 0.0000 0.0015 0.0001 -3452.0334 -1332.8952 -537.0711 -97.5379 -77.3292 -3.1664 71.2238 15.0893 79.3584 -870.3248 -806.8694 -309.0660 23.0111 13.4435 -11.2595 0 -846.4787668 5.435E-9 4.864E-5 11.7124607,-1.0499291,-10.6625316,-3.3412795,-6.3896176,0.8192884 C01 [X(C14H22O4)] -0.0000073 -0.0000195 0.0000015 @ -0.000054750 0.000034626 -0.000089282 0.000109178 -0.000039298 -0.000136137 0.000054581 -0.000035024 0.000089336 -0.000109128 0.000039282 0.000136276 -0.000031084 -0.000012875 -0.000022371 0.000030918 0.000013068 0.000022569 0.000057992 -0.000021302 0.000270419 -0.000057883 0.000021612 -0.000270659 0.000003625 -0.000007859 -0.000007846 -0.000003771 0.000007555 0.000007799 0.000025305 0.000007426 -0.000045193 -0.000025239 -0.000007505 0.000045096 -0.000009861 -0.000028740 0.000010551 0.000009963 0.000028688 -0.000010520 0.000024587 0.000015674 0.000001564 -0.000090885 0.000006719 0.000029602 -0.000024529 -0.000015600 -0.000001499 0.000090793 -0.000006530 -0.000029624 -0.000008623 -0.000004885 -0.000005980 0.000008596 0.000004861 0.000005917 -0.000019537 -0.000001147 -0.000002677 -0.000013125 0.000002004 0.000005952 0.000013117 -0.000001975 -0.000005886 0.000019519 0.000001212 0.000002640 -0.000001195 -0.000017817 0.000015261 0.000003204 -0.000016082 0.000017387 -0.000003168 0.000016047 -0.000017382 0.000001200 0.000017916 -0.000015257 -0.000007791 0.000006113 -0.000004134 0.000004555 -0.000002756 0.000002818 -0.000004572 0.000002751 -0.000002853 0.000007771 -0.000006126 0.000004129 -0.000008428 -0.000020761 0.000007393 -0.000007449 -0.000032842 0.000015478 0.000002948 -0.000005520 -0.000018318 0.000022648 -0.000018054 0.000004117 0.000007597 0.000032812 -0.000015599 0.000008407 0.000020784 -0.000007312 -0.000022576 0.000018078 -0.000004109 -0.000002911 0.000005468 0.000018333 232.1473999999999 AuxInfo=1/0/N:13,14,9,10,12,11,17,18,15,16,5,6,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)/rA:40OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s4s6;s5;s6;s7;s8;s9s12;s10s11;s1;s2s15;s3;s4s17;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000287633 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:13,14,9,10,12,11,17,18,15,16,5,6,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)/rA:40OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s4s6;s5;s6;s7;s8;s9s12;s10s11;s1;s2s15;s3;s4s17;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12290.inp" -scrdir="/scratch/" chk=000287633-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 000287633 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 16 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000401 0.000104 0.023669 0.008595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.413119e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1516.4418146024 224 520 224 69 69 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 40 40 40 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 0 232.1473999999999 AuxInfo=1/0/N:13,14,9,10,12,11,17,18,15,16,5,6,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)/rA:40OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s4s6;s5;s6;s7;s8;s9s12;s10s11;s1;s2s15;s3;s4s17;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.377847 0.000000 6.328030 5.325298 0.000000 5.325313 5.289810 2.377846 0.000000 2.500385 2.463058 3.871321 3.023486 0.000000 3.871322 3.023480 2.500382 2.463059 1.560168 0.000000 1.496883 1.486952 5.040248 4.404867 1.543374 2.541231 0.000000 5.040253 4.404860 1.496884 1.486951 2.541233 1.543375 3.904563 0.000000 3.005219 2.940224 4.333938 3.624708 1.546627 2.572425 2.569576 2.968577 0.000000 4.333938 3.624704 3.005215 2.940224 2.572424 1.546627 2.968576 2.569575 3.947749 0.000000 2.454381 2.486272 5.317715 4.699963 2.567973 2.983739 1.536934 4.420494 3.945780 2.550157 0.000000 5.317719 4.699956 2.454384 2.486271 2.983740 2.567973 4.420493 1.536934 2.550158 3.945780 5.344179 0.000000 4.427334 4.364094 3.838056 3.042312 2.550738 3.003454 3.934847 2.539631 1.544455 4.440378 5.118686 1.545678 0.000000 3.838055 3.042312 4.427327 4.364096 3.003455 2.550738 2.539632 3.934847 4.440380 1.544455 1.545679 5.118686 5.349756 0.000000 1.478374 2.354337 7.151448 6.461816 3.472840 4.739545 2.406068 5.927942 3.506684 5.366785 3.474283 5.959558 5.020812 4.733737 0.000000 2.367965 1.476419 6.790460 6.595981 3.618112 4.452191 2.370953 5.804917 3.853134 4.964012 3.221745 5.966251 5.377742 4.133466 1.539855 0.000000 7.151464 6.461816 1.478374 2.354338 4.739556 3.472850 5.927953 2.406070 5.366788 3.506701 5.959575 3.474276 4.733732 5.020827 8.161731 7.914007 0.000000 6.790475 6.595980 2.367966 1.476418 4.452197 3.618116 5.804926 2.370950 4.964009 3.853145 5.966266 3.221733 4.133455 5.377754 7.914005 7.961875 1.539856 0.000000 2.693276 3.397065 4.183335 2.680118 1.110140 2.171788 2.137172 2.790578 2.171432 2.794504 2.777164 3.361474 2.801207 3.345923 3.952111 4.383412 4.734956 4.148913 0.000000 4.183331 2.680106 2.693270 3.397066 2.171788 1.110140 2.790573 2.137172 2.794506 2.171432 3.361470 2.777165 3.345923 2.801205 4.734941 4.148901 3.952116 4.383413 3.076366 0.000000 2.633651 3.282006 5.385816 4.375002 2.175892 3.521886 2.796049 3.965608 1.106087 4.742368 4.229497 3.508933 2.186614 5.044780 3.035682 3.802436 6.325557 5.758324 2.483218 3.806149 0.000000 3.346151 2.557751 4.520710 4.365837 2.172509 2.847602 2.791208 3.382829 1.107454 4.263506 4.223021 2.838624 2.187077 4.597632 3.433390 3.445133 5.755889 5.606983 3.081472 2.616891 1.786225 0.000000 4.520711 4.365834 3.346152 2.557752 2.847601 2.172510 3.382828 2.791209 4.263504 1.107455 2.838625 4.223021 4.597628 2.187077 5.755888 5.606988 3.433413 3.445151 2.616888 3.081473 4.933769 4.819039 0.000000 5.385816 4.374999 2.633641 3.281998 3.521886 2.175892 3.965608 2.796045 4.742368 1.106088 3.508935 4.229494 5.044775 2.186616 6.325554 5.758327 3.035693 3.802440 3.806147 2.483220 5.642894 4.933772 1.786225 0.000000 2.676011 2.694038 6.310998 5.805261 3.511153 3.982043 2.165958 5.468019 4.731895 3.517006 1.106139 6.326482 6.036035 2.200914 3.372958 2.964256 6.992714 7.062356 3.777609 4.174860 4.887042 4.867933 3.857798 4.359561 0.000000 2.642645 3.423578 5.606092 4.545336 2.837960 3.398958 2.154022 4.623081 4.254731 2.842445 1.107154 5.607513 5.280986 2.193398 3.935343 4.050826 6.017478 5.803151 2.591708 4.050298 4.408314 4.775136 2.683190 3.857170 1.781779 0.000000 5.606092 4.545325 2.642648 3.423577 3.398957 2.837960 4.623077 2.154022 2.842443 4.254732 5.607511 1.107154 2.193397 5.280986 6.017454 5.803129 3.935336 4.050815 4.050300 2.591709 3.857167 2.683188 4.775137 4.408314 6.494837 6.064629 0.000000 6.311005 5.805254 2.676018 2.694038 3.982045 3.511154 5.468019 2.165960 3.517007 4.731896 6.326484 1.106139 2.200913 6.036036 6.992697 7.062341 3.372947 2.964240 4.174866 3.777611 4.359559 3.857796 4.867935 4.887039 7.344087 6.494841 1.781778 0.000000 5.072625 4.981850 4.632382 4.042359 3.511952 4.006458 4.750199 3.496693 2.189205 5.492558 6.056431 2.183626 1.106792 6.344558 5.425438 5.839124 5.571342 4.976812 3.815282 4.164626 2.539358 2.510415 5.698931 6.053199 6.902787 6.264069 2.513913 2.547113 0.000000 4.174719 2.732491 4.583197 4.993654 3.408913 2.829916 2.815857 4.255091 4.630999 2.181347 2.171770 5.289195 5.612073 1.107532 4.753360 3.822089 5.396723 5.958144 4.030911 2.625987 5.300890 4.519241 3.098403 2.496753 2.497145 3.095167 5.217456 6.256526 6.511714 0.000000 4.583207 4.993654 4.174721 2.732491 2.829916 3.408911 4.255093 2.815855 2.181348 4.630994 5.289195 2.171770 1.107533 5.612072 5.396712 5.958137 4.753356 3.822079 2.625989 4.030911 2.496752 3.098403 4.519235 5.300883 6.256526 5.217457 3.095167 2.497146 1.782721 6.068286 0.000000 4.632380 4.042360 5.072619 4.981851 4.006459 3.511953 3.496695 4.750200 5.492560 2.189205 2.183627 6.056431 6.344557 1.106793 5.571351 4.976827 5.425457 5.839139 4.164624 3.815281 6.053202 5.698935 2.510416 2.539361 2.547115 2.513913 6.264070 6.902788 7.371358 1.782721 6.511712 0.000000 2.132676 2.804726 7.183267 6.500022 3.610762 4.930023 2.966696 5.911615 3.154396 5.828191 4.288567 5.658090 4.570419 5.435706 1.107701 2.200016 8.258669 7.936077 4.129242 4.879245 2.518050 3.002248 6.222839 6.760639 4.360933 4.719800 5.677938 6.638955 4.769875 5.426538 5.009036 6.367295 0.000000 2.095801 3.316440 8.180725 7.367976 4.434809 5.730988 3.275501 6.941802 4.527469 6.212012 4.050153 7.012210 6.007786 5.432419 1.102655 2.226419 9.131588 8.833662 4.760366 5.776298 3.928136 4.514971 6.520835 7.196222 3.718479 4.375202 7.109299 8.027168 6.385388 5.494748 6.286060 6.139218 1.811698 0.000000 2.823362 2.137402 7.348246 7.167204 4.276463 4.987496 2.826337 6.448319 4.786272 5.179785 3.144164 6.807389 6.306324 4.060348 2.202709 1.108517 8.390548 8.509594 4.939101 4.720537 4.751300 4.458134 5.803690 5.940751 2.522602 3.981100 6.669847 7.908885 6.853282 3.722720 6.819064 4.706082 3.104614 2.465046 0.000000 3.328032 2.086010 7.187003 7.235092 4.315227 5.030187 3.289730 6.285489 4.247642 5.697089 4.229267 6.253024 5.700992 4.951319 2.232615 1.101286 8.427887 8.555103 5.192170 4.525514 4.224902 3.584060 6.439953 6.385788 3.984912 5.109775 5.914974 7.334518 5.994196 4.460861 6.420258 5.826235 2.468681 2.834246 1.811281 0.000000 8.180736 7.367970 2.095803 3.316439 5.730994 4.434815 6.941809 3.275499 6.212008 4.527486 7.012226 4.050139 5.432407 6.007801 9.131581 8.833657 1.102654 2.226418 5.776309 4.760367 7.196217 6.520829 4.514995 3.928149 8.027183 7.109321 4.375188 3.718460 6.139201 6.286069 5.494738 6.385409 9.172683 10.128648 9.336196 9.271927 0.000000 7.183294 6.500037 2.132674 2.804727 4.930044 3.610781 5.911639 2.966702 5.828205 3.154425 5.658120 4.288567 5.435709 4.570447 8.258686 7.936098 1.107702 2.200017 4.879268 4.129258 6.760652 6.222853 3.002281 2.518071 6.638986 5.677973 4.719802 4.360927 6.367295 5.009059 5.426539 4.769905 8.500098 9.172708 8.272464 8.528689 1.811698 0.000000 7.187030 7.235101 3.328033 2.086011 5.030201 4.315237 6.285509 3.289730 5.697092 4.247661 6.253052 4.229256 4.951311 5.701015 8.427898 8.555117 2.232616 1.101286 4.525534 5.192176 6.385791 6.439954 3.584086 4.224911 7.334547 5.915009 5.109765 3.984895 5.826221 6.420275 4.460852 5.994223 8.528681 9.271948 9.020683 9.241971 2.834245 2.468681 0.000000 7.348253 7.167192 2.823366 2.137402 4.987494 4.276460 6.448318 2.826329 5.179772 4.786278 6.807396 3.144142 4.060327 6.306331 8.390532 8.509581 2.202710 1.108518 4.720543 4.939094 5.940736 5.803673 4.458148 4.751301 7.908892 6.669862 3.981079 2.522576 4.706055 6.819065 3.722702 6.853293 8.272429 9.336187 9.159276 9.020653 2.465044 3.104615 1.811281 0.000000 C14H22O4 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 0 232.1473999999999 AuxInfo=1/0/N:13,14,9,10,12,11,17,18,15,16,5,6,8,7,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)/rA:40OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2s5;s3s4s6;s5;s6;s7;s8;s9s12;s10s11;s1;s2s15;s3;s4s17;s5;s6;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8538327 0.2928488 0.2513053 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= 11628 NPrTT= 58414 LenC2= 10787 LenP2D= 35559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.47D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 221 221 221 221 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -846.166572216973 -846.249802615283 -0.083230398310 -846.467076426555 -0.217273811273 -846.472037301140 -0.004960874585 -846.478503536585 -0.006466235444 -846.478615443646 -0.000111907061 -846.478630261757 -0.000014818112 -846.478632694036 -0.000002432279 -846.478627971294 0.000004722742 -846.478628647696 -0.000000676402 -846.478628609946 0.000000037750 -846.478628694269 -0.000000084323 -846.478628694774 -0.000000000505 -846.478628694994 -0.000000000220 -846.478628694996 -0.000000000003 -846.478628695 15 8.423383802807e+02 -5.010444263982e+03 1.805185440404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239470. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.44D+02 2.00D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.71D+01 5.04D-01. 120 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 7.22D-02 2.44D-02. 120 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.45D-05 3.76D-04. 62 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.09D-09 2.80D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 9.21D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 545 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.238 6.854 149.352 -3.592 -1.380 124.429 258.460 13.116 227.151 -4.417 -2.001 241.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3584.200S 2018-04-15T07:24:12.000+02:00 -18.76597 -18.76597 -18.75980 -18.75980 -9.98935 -9.98934 -9.95015 -9.95015 -9.94731 -9.94731 -9.89237 -9.89230 -9.88479 -9.88479 -9.88269 -9.88269 -9.87729 -9.87729 -0.97474 -0.97414 -0.88803 -0.88797 -0.76488 -0.72553 -0.69807 -0.68054 -0.66312 -0.63549 -0.61211 -0.56919 -0.56513 -0.54951 -0.54329 -0.50970 -0.48681 -0.48231 -0.45460 -0.44527 -0.44313 -0.42472 -0.40699 -0.40626 -0.39856 -0.39731 -0.39397 -0.38002 -0.37044 -0.36175 -0.35539 -0.35199 -0.34049 -0.33562 -0.33318 -0.31730 -0.30604 -0.30094 -0.29579 -0.29265 -0.28638 -0.27783 -0.27381 -0.26870 -0.26367 -0.25685 -0.25054 -0.21329 -0.21280 -0.20634 -0.19208 0.04068 0.04350 0.06133 0.06307 0.08975 0.09319 0.09528 0.09595 0.10974 0.11177 0.11451 0.12174 0.12953 0.13745 0.13838 0.14249 0.14542 0.14937 0.15366 0.15673 0.15832 0.16611 0.17178 0.18151 0.18348 0.18851 0.19157 0.19250 0.19624 0.20154 0.20397 0.20743 0.20934 0.21270 0.22404 0.23526 0.23953 0.24557 0.24731 0.25198 0.25301 0.26325 0.27415 0.28592 0.29888 0.30227 0.30714 0.30864 0.32109 0.32143 0.32479 0.32886 0.33625 0.33926 0.36134 0.37197 0.37229 0.37917 0.39108 0.39126 0.39341 0.40597 0.41655 0.42729 0.42769 0.46175 0.46365 0.47276 0.48093 0.48767 0.49815 0.51222 0.51611 0.52419 0.54387 0.56456 0.57973 0.60204 0.60787 0.62269 0.64646 0.67531 0.73962 0.75905 0.78419 0.79766 0.82548 0.83279 0.86322 0.87014 0.87749 0.88812 0.88816 0.89924 0.92580 0.93667 0.93991 0.94209 0.96283 0.97157 0.97614 1.00205 1.00953 1.02032 1.03542 1.05070 1.05833 1.08184 1.09286 1.10590 1.10975 1.13110 1.13740 1.14893 1.15198 1.15534 1.17719 1.17758 1.18146 1.18876 1.20685 1.22353 1.24419 1.25086 1.27401 1.27593 1.33643 1.40488 1.41281 1.43268 1.45244 1.56219 1.61461 1.79052 1.80267 1.84393 1.84796 22.41333 22.48043 22.50369 22.57609 22.58331 22.58447 22.59528 22.62218 22.66448 22.68431 22.68881 22.70540 22.73755 22.75513 41.58026 41.58760 41.60360 41.60889 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 O O O O 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 -0.284988 -0.294328 -0.284989 -0.294327 -0.119723 -0.119723 0.283233 0.283233 -0.471982 -0.471982 -0.477371 -0.477371 -0.395885 -0.395885 -0.311927 -0.333839 -0.311926 -0.333840 0.260156 0.260157 0.216707 0.220242 0.220241 0.216708 0.207507 0.222150 0.222150 0.207507 0.196546 0.218087 0.218086 0.196546 0.206134 0.221773 0.205689 0.231821 0.221773 0.206133 0.231821 0.205689 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.284988 -0.294328 -0.284989 -0.294327 0.140433 0.140433 0.283233 0.283233 -0.035033 -0.035032 -0.047714 -0.047714 0.018747 0.018747 0.115979 0.103671 0.115980 0.103669 0.00000 7.37664958e-06 -2.02675234e-05 2.85357019e-06 1.85237718e+02 6.85359698e+00 1.49352043e+02 -3.59194157e+00 -1.37961273e+00 1.24428630e+02 -21.7218 -14.4023 -0.0009 -0.0008 -0.0007 4.1329 42.5555 77.6230 88.0250 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.5555 77.6230 87.6234 110.1744 115.8534 174.1070 178.8376 203.3637 220.9484 233.6723 268.9221 285.5574 296.1162 327.6490 341.9349 343.0783 379.1560 450.8518 462.5499 471.2241 499.5022 557.7019 574.9061 614.9615 616.2267 647.2043 664.5552 716.1536 725.0779 815.3809 817.9971 829.1842 844.2374 862.5724 865.8906 875.2311 885.2450 899.0758 915.6132 918.3710 921.9981 968.4716 985.4028 985.7183 992.8850 1003.7214 1008.9425 1032.9042 1045.2238 1051.7109 1071.5714 1091.3725 1106.5980 1107.9138 1122.5069 1128.4761 1134.9248 1154.3128 1162.1820 1166.0340 1183.7680 1195.8621 1197.0082 1202.7473 1214.1670 1249.7232 1249.8850 1271.1114 1274.4968 1300.2396 1301.7209 1315.9528 1317.3742 1317.6840 1325.1614 1327.3669 1329.4483 1331.5750 1341.4506 1345.3995 1349.1555 1352.2834 1454.9785 1456.0360 1465.8059 1466.2832 1471.4900 1472.7396 1473.9263 1475.8889 1484.7264 1484.8635 2975.1949 2978.8559 2979.1487 2981.5845 2983.3695 2985.9262 2986.4848 2987.8559 2989.6208 2991.7731 2995.0398 2996.7383 3039.2253 3039.5920 3048.9983 3049.2175 3058.8767 3060.6189 3078.3626 3078.4933 3095.6714 3095.7361 4.4179 3.2234 3.3980 3.1647 3.3222 2.9503 2.6610 3.4267 2.4408 3.8894 2.0271 4.2529 2.5477 3.2123 4.3126 3.6655 2.3201 4.4104 2.6641 3.5059 2.3637 2.7888 2.7716 2.3927 2.3525 5.6905 4.1476 4.3845 5.9425 2.1578 2.5306 2.6522 2.0099 2.2100 1.8663 1.7671 2.7135 1.6656 3.2223 3.0294 2.4684 3.4879 3.3862 3.2134 3.9435 1.6258 2.9182 3.0944 2.0921 1.5123 1.5071 2.0230 1.6298 1.6385 2.4215 3.0213 1.7528 1.9883 1.1531 1.3605 1.7600 1.2878 1.3371 1.9955 1.5898 1.4014 1.3685 1.4641 1.7231 1.2371 1.5827 1.3997 1.3842 1.3359 1.3050 1.2616 1.3179 1.4500 1.4408 1.4075 1.4511 1.6843 1.0909 1.0936 1.0832 1.0856 1.0881 1.0898 1.0899 1.0918 1.0888 1.0898 1.0794 1.0685 1.0686 1.0630 1.0583 1.0643 1.0621 1.0621 1.0620 1.0678 1.0624 1.0694 1.0998 1.0991 1.1020 1.1023 1.1032 1.1026 1.1000 1.0999 1.1013 1.1013 0.0047 0.0114 0.0154 0.0226 0.0263 0.0527 0.0501 0.0835 0.0702 0.1251 0.0864 0.2043 0.1316 0.2032 0.2971 0.2542 0.1965 0.5282 0.3358 0.4587 0.3475 0.5111 0.5397 0.5331 0.5263 1.4044 1.0792 1.3249 1.8407 0.8452 0.9976 1.0744 0.8440 0.9688 0.8245 0.7976 1.2529 0.7932 1.5916 1.5054 1.2363 1.9275 1.9373 1.8396 2.2905 0.9650 1.7502 1.9451 1.3466 0.9856 1.0196 1.4197 1.1759 1.1850 1.7977 2.2669 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