Gaussian 09 GINC-KIMIK2031 CBGUSER 000104763 EM64L-G09RevD.01 4-Oct-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 196.15989999999994 0 1 AuxInfo=1/0/N:16,12,10,11,13,8,9,6,14,15,4,5,7,2,3,1/CRV:9.3,10.3/rA:40OCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s2;s1s3;s5s6;s3;s2;s3;s4;s9;s7;s13s14;s15;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18772.inp" -scrdir="/scratch/" chk=000104763.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 000104763 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 5 7 3 4 6 10 7 9 11 5 12 17 8 18 8 19 20 14 21 22 23 13 24 25 26 27 28 29 30 31 32 33 34 15 35 36 15 37 16 38 39 40 1.4345 1.4596 1.5742 1.566 1.5721 1.5273 1.566 1.5461 1.5462 1.5494 1.5165 1.1189 1.5463 1.1033 1.5426 1.1029 1.1011 1.5024 1.1176 1.1004 1.1017 1.5348 1.1128 1.1036 1.0957 1.0961 1.0953 1.0982 1.0942 1.0957 1.0944 1.0959 1.1058 1.5047 1.1078 1.1092 1.3393 1.0891 1.4964 1.0974 1.098 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 6 2 2 2 7 7 9 2 2 2 5 5 12 1 1 1 4 4 8 2 2 2 8 8 19 1 1 1 3 3 14 5 5 5 6 6 22 3 3 3 13 13 24 2 2 2 26 26 27 3 3 3 29 29 30 4 4 4 32 32 33 9 9 9 15 15 35 7 7 15 13 13 14 15 15 15 38 38 39 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 4 6 10 6 10 10 7 9 11 9 11 11 5 12 17 12 17 17 4 8 18 8 18 18 8 19 20 19 20 20 3 14 21 14 21 21 6 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 15 37 37 14 16 16 38 39 40 39 40 40 116.1387 112.6575 109.2139 112.0757 99.8174 111.553 110.8722 109.8103 112.375 109.6006 109.8656 107.1692 107.8661 99.2412 119.8563 107.6195 113.5759 108.9307 107.092 109.4039 111.7414 102.0445 103.3272 115.4614 115.0367 106.0241 111.8016 110.4376 111.7797 110.9249 105.9576 114.7485 102.163 105.1905 115.5501 109.1558 109.3724 104.7488 111.1274 110.8926 111.6287 112.2004 106.3493 112.6753 109.1486 110.3599 107.8008 109.9538 106.6878 111.5532 111.3978 111.6962 106.9375 107.3619 107.6462 111.9138 111.269 111.2317 107.3919 107.3243 107.4803 111.6991 110.9991 111.0425 107.8699 108.3653 106.6653 111.0272 109.3595 110.71 110.6446 109.4028 105.5626 124.4232 113.3596 122.196 121.8471 115.7809 122.3711 111.7184 112.5476 110.7543 107.1805 107.4897 106.8727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 4 4 4 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 6 6 6 2 2 2 9 9 9 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 9 9 9 2 2 2 12 12 12 17 17 17 2 2 2 5 5 5 17 17 17 1 1 1 4 4 4 18 18 18 2 2 2 19 19 19 20 20 20 1 1 3 3 21 21 3 3 3 24 24 24 25 25 25 9 9 35 35 36 36 7 7 37 37 13 13 13 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 5 5 5 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 4 8 18 3 14 21 7 9 11 7 9 11 7 9 11 5 12 17 5 12 17 5 12 17 8 19 20 8 19 20 8 19 20 26 27 28 26 27 28 26 27 28 1 14 21 1 14 21 1 14 21 13 24 25 13 24 25 13 24 25 29 30 31 29 30 31 29 30 31 1 8 18 1 8 18 1 8 18 32 33 34 32 33 34 32 33 34 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 15 37 15 37 15 37 15 35 36 15 35 36 15 35 36 14 16 14 16 14 16 13 16 13 16 38 39 40 38 39 40 -63.7574 50.0444 173.4768 42.7162 168.5318 -77.2552 50.4026 -72.2053 167.8761 -59.5442 177.8479 57.9292 177.192 54.5841 -65.3345 -66.4593 57.64 -179.8215 49.2721 173.3714 -64.0901 166.4729 -69.4277 53.1108 84.7624 -37.2875 -155.0012 -33.5523 -155.6023 86.684 -151.2618 86.6883 -31.0255 178.748 -61.8329 58.5855 -53.8691 65.55 -174.0316 56.4233 175.8424 -63.7393 -34.4484 -152.9718 83.2987 89.6328 -28.8906 -152.6201 -153.4274 88.0492 -35.6803 177.3682 57.6458 -59.2962 54.7915 -64.9309 178.1271 -61.7114 178.5663 61.6242 -50.7141 69.4399 -170.7559 68.4002 -171.4458 -51.6417 -173.3527 -53.1987 66.6055 71.2188 -47.927 -174.4033 -57.1928 -176.3387 57.185 -176.4466 64.4075 -62.0688 58.4712 178.9019 -62.6214 175.3768 -64.1925 54.2842 -64.3244 56.1063 174.583 -90.5051 148.8084 30.7406 27.0135 -93.6731 148.2591 153.7594 33.0728 -84.995 4.4708 124.8245 -115.9089 126.5347 -113.1116 6.1549 -115.4479 4.9058 124.1724 -123.7289 54.6237 1.5602 179.9128 125.176 -56.4714 -52.658 -175.0308 69.0659 67.8409 -54.5319 -170.4352 -176.2192 61.408 -54.4953 24.2715 -156.0602 145.8957 -34.4361 -98.213 81.4552 1.1093 -178.5371 -177.1035 3.2502 -49.0924 -169.7327 70.7021 130.5739 9.9336 -109.6315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 10440 NPrTT= 51768 LenC2= 10017 LenP2D= 33758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.18D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00269 0.00393 0.00405 0.00531 0.00671 0.00823 0.01193 0.01264 0.01735 0.01801 0.02123 0.02293 0.02845 0.03188 0.03609 0.03767 0.03870 0.04225 0.04250 0.04524 0.04860 0.04904 0.05020 0.05217 0.05237 0.05350 0.05367 0.05441 0.05492 0.05543 0.05612 0.05699 0.05793 0.05995 0.06304 0.06906 0.07011 0.07089 0.07261 0.07292 0.07406 0.07656 0.08086 0.08313 0.09077 0.09325 0.09481 0.09986 0.10307 0.11192 0.12031 0.12429 0.14774 0.15502 0.15710 0.15858 0.15983 0.16000 0.16000 0.16000 0.16000 0.16005 0.16012 0.16090 0.16135 0.16377 0.17401 0.18375 0.19263 0.22106 0.23685 0.24360 0.24841 0.24965 0.25423 0.26617 0.27070 0.27809 0.28007 0.28858 0.29448 0.29694 0.30687 0.30869 0.31770 0.31898 0.31998 0.32462 0.32737 0.32812 0.32843 0.33135 0.33291 0.33318 0.33506 0.33530 0.33609 0.33648 0.33679 0.33803 0.33932 0.34000 0.34146 0.34180 0.34200 0.34256 0.34296 0.34349 0.34807 0.34926 0.35109 0.37740 0.54818 RFO step: Lambda=-3.21782232D-07. 1 2 3 0.00134454 0.00000201 0.00000000 0.00000228 0.00000121 0.00000121 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 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 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 2.80323 2.82241 3.01877 2.99105 2.98859 2.91647 2.96214 2.94804 2.94485 2.92234 2.91168 2.10369 2.92677 2.08483 2.95958 2.08260 2.09114 2.85689 2.10566 2.08862 2.08694 2.92240 2.07835 2.09129 2.09174 2.08827 2.08832 2.08443 2.08825 2.08615 2.08913 2.09127 2.08423 2.87439 2.09675 2.09901 2.57179 2.07528 2.86397 2.09500 2.08594 2.09432 1.97678 1.97169 1.92487 1.95653 1.71316 1.94715 1.93692 1.89306 1.97973 1.93459 1.89485 1.88167 1.87729 1.74538 2.13865 1.82066 1.99999 1.86944 1.86835 1.90165 1.97263 1.81034 1.79472 1.99750 1.99091 1.85848 1.97549 1.88937 1.95598 1.92459 1.85954 1.98283 1.83942 1.87232 1.99713 1.87739 1.88955 1.81851 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1.79453 1.99734 1.99090 1.85861 1.97541 1.88944 1.95580 1.92471 1.85949 1.98293 1.83913 1.87208 1.99707 1.87753 1.88989 1.81838 1.91130 1.94266 1.94267 1.97927 1.86987 1.96314 1.91381 1.92329 1.87727 1.90746 1.87634 1.91934 1.95726 1.95394 1.87345 1.87567 1.88048 1.96568 1.93807 1.93077 1.88041 1.86476 1.88040 1.95976 1.91237 1.94548 1.87158 1.89848 1.87270 1.96575 1.90586 1.93797 1.90503 1.90708 1.83754 2.17706 2.01397 2.09201 2.11440 2.03589 2.13283 1.93928 1.95356 1.93539 1.88670 1.85917 1.88614 -1.17050 0.81299 2.97806 0.88408 3.08373 -1.18844 0.92994 -1.17691 2.99252 -0.96751 -3.07435 1.09507 -3.13501 1.04133 -1.07243 -1.14759 1.08427 -3.07975 0.88016 3.11202 -1.05200 2.91276 -1.13856 0.98060 1.47783 -0.67875 -2.73589 -0.58591 -2.74249 1.48355 -2.62675 1.49986 -0.55728 -3.13694 -1.05377 1.06243 -0.90581 1.17736 -2.98963 0.98540 3.06857 -1.09841 -0.73660 -2.84993 1.33279 1.42208 -0.69126 -2.79172 -2.83235 1.33750 -0.76296 3.12730 1.03926 -1.02277 1.02155 -1.06649 -3.12852 -1.01020 -3.09824 1.12292 -0.84079 1.26988 -2.92627 1.22861 -2.94390 -0.85687 -3.01418 -0.90351 1.18352 1.22760 -0.86946 -3.03809 -1.09291 3.09321 0.92458 3.12119 1.02412 -1.14450 0.68204 2.75979 -1.45319 2.79820 -1.40723 0.66297 -1.41494 0.66281 2.73302 -1.55897 2.64456 0.58028 0.48888 -1.59077 2.62814 2.66175 0.58210 -1.48218 0.07412 2.13231 -2.04092 2.24286 -1.98214 0.12781 -1.97206 0.08613 2.19608 -1.98950 1.13405 0.20140 -2.95822 2.29497 -0.86465 -0.83498 -2.95436 1.31026 1.27417 -0.84521 -2.86378 -2.97702 1.18679 -0.83178 0.30723 -2.84653 2.42708 -0.72669 -1.85519 1.27422 0.00864 -3.12009 -3.11416 0.04029 -0.98076 -3.09194 1.08350 2.14852 0.03734 -2.07041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000022 0.007962 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.458692e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 5 7 3 4 6 10 7 9 11 5 12 17 8 18 8 19 20 14 21 22 23 13 24 25 26 27 28 29 30 31 32 33 34 15 35 36 15 37 16 38 39 40 1.4834 1.4936 1.5975 1.5828 1.5815 1.5433 1.5675 1.56 1.5583 1.5464 1.5408 1.1132 1.5488 1.1032 1.5661 1.1021 1.1066 1.5118 1.1143 1.1053 1.1044 1.5465 1.0998 1.1067 1.1069 1.1051 1.1051 1.103 1.1051 1.1039 1.1055 1.1067 1.1029 1.5211 1.1096 1.1107 1.3609 1.0982 1.5155 1.1086 1.1038 1.1083 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 5 3 3 3 4 4 6 2 2 2 7 7 9 2 2 2 5 5 12 1 1 1 4 4 8 2 2 2 8 8 19 1 1 1 3 3 14 5 5 5 6 6 22 3 3 3 13 13 24 2 2 2 26 26 27 3 3 3 29 29 30 4 4 4 32 32 33 9 9 9 15 15 35 7 7 15 13 13 14 15 15 15 38 38 39 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 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 4 6 10 6 10 10 7 9 11 9 11 11 5 12 17 12 17 17 4 8 18 8 18 18 8 19 20 19 20 20 3 14 21 14 21 21 6 22 23 22 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 15 37 37 14 16 16 38 39 40 39 40 40 113.2614 112.9693 110.2871 112.1007 98.1567 111.5633 110.9772 108.4644 113.4301 110.8441 108.5667 107.8116 107.5605 100.0027 122.5357 104.3161 114.5909 107.1113 107.0485 108.9566 113.0233 103.7251 102.8297 114.4481 114.0708 106.4832 113.1872 108.2528 112.0694 110.271 106.5438 113.6075 105.3907 107.2761 114.4273 107.5664 108.2633 104.1929 109.5142 111.305 111.3053 113.4045 107.126 112.508 109.6347 110.1947 107.5492 109.2934 107.5032 109.9607 112.1393 111.9753 107.3395 107.4647 107.7378 112.6262 111.0531 110.6093 107.7557 106.8283 107.742 112.3147 109.5809 111.436 107.2197 108.7622 107.3177 112.6418 109.1825 111.0607 109.154 109.2575 105.2662 124.732 115.4031 119.8572 121.154 116.633 122.2091 111.1053 111.9409 110.8903 108.1028 106.526 108.0576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 5 5 5 4 4 4 6 6 6 10 10 10 3 3 3 6 6 6 10 10 10 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 6 6 6 2 2 2 9 9 9 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 9 9 9 2 2 2 12 12 12 17 17 17 2 2 2 5 5 5 17 17 17 1 1 1 4 4 4 18 18 18 2 2 2 19 19 19 20 20 20 1 1 3 3 21 21 3 3 3 24 24 24 25 25 25 9 9 35 35 36 36 7 7 37 37 13 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 5 5 5 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 4 8 18 3 14 21 7 9 11 7 9 11 7 9 11 5 12 17 5 12 17 5 12 17 8 19 20 8 19 20 8 19 20 26 27 28 26 27 28 26 27 28 1 14 21 1 14 21 1 14 21 13 24 25 13 24 25 13 24 25 29 30 31 29 30 31 29 30 31 1 8 18 1 8 18 1 8 18 32 33 34 32 33 34 32 33 34 6 22 23 6 22 23 6 22 23 5 22 23 5 22 23 5 22 23 15 37 15 37 15 37 15 35 36 15 35 36 15 35 36 14 16 14 16 14 16 13 16 13 16 38 39 40 38 39 -67.1077 46.5375 170.592 50.6721 176.7157 -68.0697 53.2526 -67.4483 171.4302 -55.4687 -176.1696 62.7089 -179.6663 59.6328 -61.4887 -65.7571 62.1034 -176.4498 50.4221 178.2826 -60.2706 166.8784 -65.2612 56.1857 84.6709 -38.9027 -156.7716 -33.5766 -157.1502 84.9809 -150.4868 85.9396 -31.9293 -179.6953 -60.3489 60.9067 -51.8628 67.4836 -171.2608 56.4923 175.8387 -62.9057 -42.184 -163.2898 76.3911 81.4841 -39.6217 -159.9408 -162.2703 76.6239 -43.6952 179.1365 59.5081 -58.6217 58.4933 -61.1351 -179.2649 -57.9141 -177.5425 64.3277 -48.3884 72.5726 -167.8493 70.1851 -168.8538 -49.2757 -172.9133 -51.9522 67.6259 70.3616 -49.7938 -174.0606 -62.585 177.2596 52.9928 178.8441 58.6887 -65.5781 38.9003 157.9543 -83.4205 160.134 -80.8119 37.8133 -81.2597 37.7944 156.4196 -89.318 151.5223 33.2576 27.9907 -91.169 150.5662 152.5059 33.3462 -84.9186 4.2677 122.2024 -116.9196 128.5342 -113.5312 7.3468 -112.9572 4.9774 125.8554 -113.9534 65.0383 11.5836 -169.4248 131.5144 -49.4939 -47.7707 -169.2049 75.1557 73.0617 -48.3726 -164.012 -170.5203 68.0454 -47.594 17.5442 -163.1542 138.9946 -41.7037 -106.3851 72.9166 0.4937 -178.7685 -178.4561 2.2817 -56.032 -176.9995 62.2409 123.2617 2.2941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:16,12,10,11,13,8,9,6,14,15,4,5,7,2,3,1/CRV:9.3,10.3/rA:40OCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s2;s1s3;s5s6;s3;s2;s3;s4;s9;s7;s13s14;s15;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.838968 0.000000 2.548851 1.574168 0.000000 2.436198 1.565975 2.613333 0.000000 1.434468 2.373215 2.921742 1.549383 0.000000 3.184120 1.572124 2.564852 2.400709 2.446481 0.000000 1.459622 2.569290 1.565995 2.979751 2.456218 3.005595 0.000000 2.468192 2.488014 3.214954 2.428193 1.546291 1.542633 2.895967 0.000000 3.339127 2.592531 1.546062 3.243454 3.884220 3.958850 2.547178 4.569380 0.000000 4.312777 1.527284 2.572499 2.557754 3.771645 2.552472 3.938996 3.795751 3.031735 0.000000 3.791748 2.549834 1.546177 3.949040 4.157286 2.973640 2.504500 3.945478 2.499549 3.084836 0.000000 2.941869 2.667659 3.219319 1.516474 2.565110 3.857434 3.568927 3.831681 3.124393 3.277258 4.711006 0.000000 3.990027 3.966641 2.564291 4.603969 4.923034 5.128845 2.982951 5.600763 1.534830 4.483381 3.003167 4.386225 0.000000 2.304731 3.893046 2.595966 4.162686 3.649861 4.501751 1.502403 4.313189 2.829201 5.109570 3.318795 4.303287 2.486897 0.000000 3.405422 4.408016 2.951260 4.801024 4.651620 5.308770 2.515160 5.390889 2.505418 5.328004 3.513694 4.651721 1.504694 1.339330 0.000000 4.624526 5.895710 4.444713 6.188071 5.961882 6.783486 3.899198 6.765741 3.836715 6.774456 4.877550 5.861477 2.542024 2.485771 1.496392 0.000000 3.393585 2.182894 3.556877 1.118922 2.185736 2.610367 4.007602 2.675054 4.212923 2.723282 4.721349 2.132860 5.644127 5.258492 5.913872 7.305320 0.000000 1.983829 3.409207 3.963150 2.255608 1.103336 3.418863 3.319115 2.247751 4.765796 4.710438 5.239703 2.888196 5.733755 4.276157 5.314746 6.488913 2.611752 0.000000 3.648717 2.230649 2.661770 3.371096 3.257250 1.102875 3.076400 2.204217 4.151723 3.048978 2.479210 4.741751 5.100794 4.487788 5.263694 6.702161 3.697048 4.256719 0.000000 4.151772 2.211998 3.489743 2.864595 3.168954 1.101102 4.090229 2.192130 4.750993 2.613686 3.785195 4.319924 6.029786 5.582985 6.339044 7.825711 2.631040 3.987165 1.759684 0.000000 2.057750 3.004194 2.202244 3.596593 2.809655 2.863672 1.117577 2.675102 3.463691 4.380424 2.543858 4.474540 3.798848 2.149441 3.254582 4.523061 4.474302 3.656395 2.633308 3.952152 0.000000 3.360147 3.281712 4.246995 2.969013 2.197354 2.200415 3.977216 1.100356 5.552501 4.374898 4.947623 4.358855 6.658016 5.361334 6.458212 7.815742 2.809474 2.478004 2.911188 2.343118 3.730469 0.000000 2.565325 3.224397 3.509094 3.353385 2.195437 2.208606 2.810178 1.101748 4.938962 4.599791 4.001634 4.645289 5.718823 4.088325 5.286728 6.568934 3.749379 2.769240 2.370681 2.968102 2.218689 1.762710 0.000000 3.114502 2.808530 2.181113 2.880201 3.603947 4.263854 2.816299 4.619607 1.112780 3.326251 3.471883 2.298649 2.153658 3.023032 2.793644 3.997915 3.856861 4.300112 4.697833 5.013040 3.882819 5.517076 5.101253 0.000000 4.295046 2.837008 2.189885 3.659416 4.599528 4.265746 3.514003 5.152521 1.103632 2.676034 2.751368 3.522611 2.174817 3.902139 3.459129 4.676352 4.441747 5.511533 4.444173 4.865085 4.318756 6.062863 5.635234 1.778088 0.000000 4.881992 2.182367 3.535067 2.772182 4.042838 2.782143 4.746733 3.949183 4.053156 1.095713 4.060127 3.569268 5.540574 6.009817 6.327986 7.781478 2.472796 4.847318 3.446048 2.416322 5.115448 4.259165 4.884599 4.183330 3.696713 0.000000 4.618084 2.180716 2.847520 2.862640 4.241180 3.518007 4.264461 4.596025 2.706093 1.096088 3.522895 3.040822 4.158915 5.199776 5.183646 6.539031 3.132439 5.102371 4.025336 3.665428 4.917945 5.215220 5.401524 2.851672 2.109988 1.761183 0.000000 4.940215 2.183798 2.825893 3.520325 4.533965 2.842924 4.282496 4.294348 3.351362 1.095255 2.744877 4.300365 4.607920 5.412278 5.550011 6.974878 3.717347 5.548575 2.950800 2.864234 4.552289 4.911873 4.939960 3.937259 2.849916 1.765332 1.768849 0.000000 3.985583 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AuxInfo=1/0/N:16,12,10,11,13,8,9,6,14,15,4,5,7,2,3,1/CRV:9.3,10.3/rA:40OCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s2;s1s3;s5s6;s3;s2;s3;s4;s9;s7;s13s14;s15;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.869312 0.000000 2.561809 1.597464 0.000000 2.466245 1.582794 2.651514 0.000000 1.483403 2.397291 2.961034 1.546437 0.000000 3.230293 1.581495 2.608628 2.390956 2.457841 0.000000 1.493556 2.568085 1.567496 3.015681 2.486193 2.981970 0.000000 2.529093 2.521798 3.276820 2.419476 1.548780 1.566143 2.898403 0.000000 3.247862 2.639596 1.560035 3.257664 3.859698 4.017210 2.539288 4.598061 0.000000 4.354045 1.543329 2.605554 2.585088 3.806152 2.574988 3.957346 3.840126 3.139328 0.000000 3.863157 2.598447 1.558348 4.014083 4.259135 3.103546 2.525841 4.103621 2.515776 3.105610 0.000000 3.040952 2.739075 3.357558 1.540792 2.597806 3.892441 3.749473 3.857285 3.229344 3.325596 4.844842 0.000000 3.938475 4.018189 2.583091 4.655160 4.939879 5.189818 3.009777 5.650365 1.546465 4.573653 2.978163 4.561502 0.000000 2.390560 3.932985 2.588927 4.304269 3.755218 4.475068 1.511800 4.325477 2.859837 5.169567 3.205699 4.662777 2.511500 0.000000 3.440031 4.475068 2.962583 4.945836 4.745681 5.330438 2.546000 5.434604 2.552703 5.423178 3.399728 5.005080 1.521063 1.360934 0.000000 4.701228 5.990372 4.470195 6.395075 6.102634 6.807144 3.943981 6.819798 3.923025 6.901221 4.729351 6.316938 2.584045 2.519478 1.515550 0.000000 3.411026 2.148465 3.556866 1.113227 2.154946 2.505207 3.992912 2.580995 4.237425 2.717067 4.737402 2.149204 5.693020 5.358364 6.037800 7.498900 0.000000 2.047981 3.426594 4.004106 2.240717 1.103244 3.422123 3.374212 2.238234 4.727762 4.731977 5.344025 2.875682 5.748724 4.436456 5.445595 6.687406 2.586244 0.000000 3.716968 2.255698 2.740464 3.379932 3.282946 1.102067 3.069886 2.228087 4.263505 3.080644 2.669942 4.820042 5.209791 4.430535 5.276553 6.690288 3.597931 4.275024 0.000000 4.187197 2.195889 3.521886 2.811589 3.158074 1.106583 4.067107 2.208667 4.802190 2.600734 3.912635 4.275095 6.086607 5.563189 6.364350 7.857236 2.469660 3.959680 1.770197 0.000000 2.112054 2.910973 2.180120 3.539593 2.777737 2.726645 1.114267 2.589442 3.468333 4.302218 2.591767 4.569882 3.872682 2.140784 3.299981 4.569790 4.332354 3.664176 2.515679 3.824079 0.000000 3.419101 3.296006 4.299632 2.921766 2.182640 2.220866 3.985387 1.105252 5.565013 4.392760 5.109406 4.306740 6.698228 5.389407 6.509207 7.884095 2.669323 2.440066 2.935326 2.352838 3.663442 0.000000 2.641056 3.276967 3.600648 3.360689 2.204819 2.246435 2.832346 1.104360 4.992450 4.664854 4.208916 4.707390 5.794266 4.076034 5.319870 6.589607 3.665954 2.765812 2.422420 3.006777 2.185599 1.777655 0.000000 2.950523 2.873808 2.190059 2.911037 3.537412 4.301984 2.773706 4.601741 1.099813 3.488173 3.480587 2.450144 2.151005 3.080690 2.877875 4.154197 3.930329 4.213943 4.773295 5.049867 3.835767 5.481571 5.085128 0.000000 4.208015 2.878214 2.202358 3.641201 4.566641 4.350512 3.511749 5.198861 1.106663 2.786843 2.787116 3.530067 2.178803 3.924642 3.491810 4.746736 4.445191 5.452518 4.598133 4.942596 4.327843 6.087920 5.716909 1.779442 0.000000 4.905699 2.184821 3.565733 2.760860 4.044394 2.784555 4.749905 3.960990 4.147210 1.106901 4.107147 3.539935 5.628515 6.067187 6.425798 7.918666 2.428471 4.827717 3.455234 2.376670 5.010016 4.237655 4.913932 4.326490 3.799371 0.000000 4.666083 2.210993 2.880475 2.918873 4.294225 3.553001 4.311361 4.655179 2.818601 1.105067 3.504557 3.120486 4.253909 5.314978 5.324071 6.730451 3.187482 5.144534 4.072717 3.660180 4.879647 5.243241 5.482483 3.064357 2.188298 1.781996 0.000000 4.998442 2.208966 2.882469 3.555770 4.578668 2.866706 4.307860 4.344444 3.518726 1.105094 2.782032 4.380360 4.744944 5.444687 5.633862 7.067979 3.694819 5.581217 2.984099 2.859909 4.481105 4.938748 5.016171 4.137213 3.061859 1.783449 1.785080 0.000000 4.139135 2.784751 2.228837 4.245877 4.319863 2.689574 2.880271 3.763985 3.503335 3.336534 1.103032 5.347330 4.032182 3.766283 4.236131 5.534324 4.797447 5.405247 1.924181 3.429665 2.512165 4.690060 3.759206 4.368401 3.771093 4.156027 4.016609 2.878277 0.000000 4.735539 2.956243 2.210617 4.442019 5.001225 3.660309 3.498426 4.882044 2.696386 2.886507 1.105053 5.131845 3.214922 4.112718 4.031169 5.288228 5.064659 6.088605 3.292428 4.246307 3.673344 5.809152 5.136296 3.734826 2.510821 3.914026 3.117058 2.313587 1.783607 0.000000 4.152532 3.555217 2.204137 4.822213 4.861552 4.015981 2.677715 4.787104 2.820405 4.163031 1.103941 5.526273 2.671001 2.819329 2.834368 3.959371 5.651793 5.893237 3.493866 4.910131 2.723983 5.848240 4.686398 3.804876 3.247358 5.189846 4.438500 3.845446 1.772121 1.784186 0.000000 3.895909 2.934063 3.523880 2.211277 3.536902 4.308705 4.294999 4.621212 3.082693 3.007800 4.863456 1.105523 4.471097 5.136780 5.232368 6.528883 2.660445 3.945730 5.170237 4.582894 5.152776 5.095500 5.504939 2.399104 3.037892 3.252586 2.471962 4.039262 5.471676 4.910958 5.585880 0.000000 3.696678 3.616724 4.406623 2.177525 3.020809 4.535749 4.652709 4.281955 4.328373 4.125138 5.890718 1.106651 5.619798 5.569178 5.982597 7.235085 2.339858 2.916582 5.554341 4.758401 5.399994 4.480685 5.178628 3.492260 4.596784 4.082433 3.955426 5.219927 6.311555 6.186584 6.592662 1.780791 0.000000 2.630086 3.214562 3.323328 2.198319 2.728547 4.381843 3.411966 4.171080 2.957320 4.024755 4.864797 1.102926 4.018028 4.015344 4.285322 5.475987 3.056728 2.933263 5.188814 4.974026 4.372531 4.765585 4.823058 1.974342 3.505564 4.444124 3.759311 4.984931 5.482248 5.262497 5.345815 1.795268 1.779822 0.000000 4.622347 4.807917 3.526140 5.238029 5.627505 6.108484 3.937039 6.517268 2.179510 5.227693 4.029986 4.821567 1.109553 3.316819 2.156905 2.718513 6.270238 6.324362 6.227676 6.957101 4.883231 7.525944 6.724662 2.401533 2.560084 6.240651 4.703030 5.482223 5.105225 4.118431 3.745571 4.612213 5.810121 4.178376 0.000000 4.762223 4.430693 2.975229 5.352456 5.687706 5.499272 3.599183 6.170980 2.204513 4.777585 2.774362 5.418191 1.110749 3.140179 2.159132 2.947651 6.321514 6.589073 5.328686 6.352876 4.245659 7.235105 6.263683 3.074037 2.459090 5.878669 4.499031 4.692765 3.825101 2.789814 2.278179 5.224977 6.507592 5.003581 1.764619 0.000000 2.740993 4.777213 3.567524 5.003556 4.153585 5.073606 2.217206 4.647650 3.945106 6.117615 4.097583 5.403297 3.512953 1.098190 2.132199 2.735782 6.014101 4.659670 4.982464 6.175568 2.485727 5.647619 4.176529 4.060357 5.019308 6.953465 6.336555 6.397213 4.477580 5.075316 3.625712 6.008112 6.199112 4.697314 4.214185 4.090864 0.000000 5.560327 6.481160 4.900087 7.092325 6.902637 7.291105 4.595075 7.485511 4.335016 7.238887 4.831776 7.074537 2.844170 3.266858 2.176224 1.108626 8.175055 7.581996 7.047402 8.316362 5.112905 8.576871 7.240284 4.771044 4.987634 8.306348 7.051057 7.251259 5.642592 5.251034 3.925362 7.169288 8.052098 6.312799 2.964599 2.784661 3.544679 0.000000 4.811709 6.490210 5.014743 6.814504 6.274563 7.110178 4.168077 6.926161 4.723287 7.559685 5.275759 6.838952 3.533954 2.656812 2.183003 1.103832 7.906232 6.766585 6.953131 8.198720 4.626330 7.961828 6.540995 4.892141 5.641954 8.537560 7.502426 7.740473 5.928931 5.981000 4.468995 7.198472 7.692390 5.963738 3.770548 3.905524 2.406293 1.791084 0.000000 5.102985 6.454045 5.020885 6.675644 6.485767 7.427654 4.582460 7.397898 4.187978 7.296659 5.478872 6.338014 2.886331 3.237862 2.173245 1.108266 7.787163 6.968437 7.440409 8.445202 5.359127 8.426382 7.270037 4.198942 4.944855 8.288193 6.980593 7.567987 6.367339 5.940869 4.820735 6.494318 7.188777 5.409517 2.586513 3.412063 3.478879 1.776594 1.790280 0.000000 0.8853279 0.4332075 0.4025947 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= 206 206 206 206 206 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 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= 10440 NPrTT= 51768 LenC2= 9982 LenP2D= 33563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.16D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 206 206 206 206 206 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -659.885005922474 -660.003245683165 -0.118239760691 -660.264150750657 -0.260905067492 -660.266931913285 -0.002781162628 -660.272103122081 -0.005171208796 -660.272596682786 -0.000493560705 -660.272618442651 -0.000021759865 -660.272622451048 -0.000004008397 -660.273078577627 -0.000456126579 -660.273079317644 -0.000000740017 -660.273079302490 0.000000015154 -660.273079376638 -0.000000074148 -660.273079380023 -0.000000003386 -660.273079380659 -0.000000000636 -660.273079380747 -0.000000000088 -660.273079380723 0.000000000024 -660.273079381 16 6.574103792921e+02 -4.062787613070e+03 1.481130491348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84547686e-01 6.11333707e-01 -1.07757241e-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 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 0.013417573 -0.013706530 0.011358884 -0.011296733 0.000092958 -0.003098814 0.003608531 0.000757689 -0.004312527 -0.005196650 -0.006415704 -0.004207571 -0.017521583 -0.002624358 0.001159377 -0.000222005 0.004713400 -0.003406016 -0.000561933 -0.000201475 -0.004423907 -0.003743959 -0.007972787 -0.002634408 0.000658790 -0.000971749 0.011128759 0.002462051 0.003847469 0.001801508 0.002478317 -0.000011188 -0.002278018 0.009676805 -0.003676876 0.004978932 -0.003060698 0.007300990 0.000258559 -0.011622336 -0.002979728 -0.011193490 0.014038294 0.007367854 0.003490706 0.006099836 -0.007665516 0.000471478 0.003367029 -0.000398383 -0.004488782 -0.006179943 0.001879960 0.000615762 -0.003755611 -0.001382638 0.001023330 -0.002601313 0.001886489 0.002785746 0.001975026 0.005588107 -0.000961410 -0.002773838 -0.001258766 0.001932910 0.001368349 -0.002636624 -0.000589619 0.005845502 0.008944867 -0.008744704 0.000174909 0.001778979 -0.001072021 -0.006732454 -0.001986695 0.000454947 0.001936202 0.002961797 0.004654600 0.000600019 0.004799203 -0.004173130 0.002247071 0.000249951 -0.002997047 -0.000152107 0.006995390 0.001413957 0.004970102 -0.001273184 -0.002191598 -0.000204649 0.006456049 0.004212951 -0.004675365 -0.004341461 0.003615833 -0.006941737 -0.004875101 0.004126095 0.001026070 -0.001284964 0.000144472 0.001095285 0.001342576 0.000209155 0.004275846 -0.004317557 -0.001525574 0.003631964 0.005473001 -0.001298847 -0.000129150 -0.004120582 -0.002036615 0.002418493 0.001665137 0.005796137 0.017521583 0.005105834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -660.285782450864 -660.285846342760 -0.000063891897 -660.286264677719 -0.000418334959 -660.286264501750 0.000000175969 -660.286265396845 -0.000000895094 -660.286265670747 -0.000000273902 -660.286265722318 -0.000000051572 -660.286265722855 -0.000000000537 -660.286265723048 -0.000000000193 -660.286265723066 -0.000000000018 -660.286265723 10 6.567082094541e+02 -4.031858502848e+03 1.466145084267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 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 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 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22.511859 22.567300 22.609574 22.627381 22.628008 22.638875 22.663302 22.678006 22.689631 22.711157 22.725283 22.731779 22.749547 22.776608 41.601529 29.117051 15.958155 15.958997 15.959999 15.959403 15.956844 15.957263 15.956573 15.957038 15.957021 15.956074 15.954176 15.956150 15.955754 15.955481 15.956342 2.365562 1.429087 1.382455 1.447057 1.374985 1.426494 1.482919 1.412883 1.453028 1.426772 1.374325 1.474887 1.377286 1.421602 1.228421 1.134123 1.124789 1.098069 1.162526 1.169646 1.061816 1.053058 1.112617 1.039817 1.050009 1.183582 1.092046 1.131960 1.169461 1.064959 1.227359 1.312051 1.237715 1.251825 1.254795 1.314980 1.299035 1.311125 1.341659 1.378215 1.419619 1.401782 1.999052 1.225046 2.181285 1.538488 1.132724 1.251643 1.135451 1.387805 1.089713 1.293554 1.424144 1.097541 1.146556 1.074036 1.175765 1.094359 1.308259 1.282345 1.068150 1.222482 1.215630 1.217178 1.105763 1.120451 1.271055 1.224163 1.222801 1.248365 1.285075 1.407790 1.169715 1.279482 1.279392 1.412584 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57.384863 57.392012 57.392216 57.403188 57.393359 105.841967 6.567082094541D+02 PT3002.200S Wed Oct 4 19:59:29 2017 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.235995 0.368048 0.363354 -0.102172 -0.151609 -0.546164 -0.141563 -0.486520 -0.519278 -0.857845 -0.844454 -0.758553 -0.578379 -0.460957 0.482243 -0.847516 0.189392 0.234682 0.203742 0.230201 0.190136 0.237767 0.220821 0.221718 0.215065 0.217437 0.224904 0.225723 0.217388 0.222158 0.239506 0.213098 0.214698 0.234086 0.213882 0.227056 0.241461 0.222366 0.233107 0.226966 0.00000 -9.90214 -9.89239 -9.89063 -9.88722 -9.88628 -9.88409 -9.88091 -9.88046 -9.87747 -9.87549 -9.87293 -0.91085 -0.76438 -0.75178 -0.70303 -0.66948 -0.66242 -0.64794 -0.62851 -0.59377 -0.58338 -0.57155 -0.54584 -0.51922 -0.49296 -0.46523 -0.43751 -0.42080 -0.41630 -0.41424 -0.40503 -0.39050 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-0.01643 -0.01879 -0.01634 -0.02113 0.01257 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13244 0.85927 0.94717 0.92704 0.98699 1.17895 1.22913 0.21849 0.38106 0.39337 1.17444 0.81388 0.71717 0.54656 0.84376 0.85824 0.83933 -0.04015 -0.03317 -0.05453 1.17440 0.81389 0.71847 0.56611 0.85174 0.84956 0.85660 -0.01360 -0.10478 -0.07059 1.17436 0.81399 0.72023 0.58072 0.89462 0.85418 0.85756 0.11839 0.03998 0.01537 1.17449 0.81396 0.74315 0.56575 0.70531 0.92940 0.89594 0.05359 0.17997 0.08580 1.17432 0.81410 0.71902 0.65554 0.90128 0.85107 0.89376 0.24774 0.10541 0.18295 1.17444 0.81386 0.73699 0.63718 0.86949 0.82011 0.85884 0.02958 0.05984 0.10655 1.17429 0.81417 0.72308 0.62800 0.91302 0.86556 0.88129 0.25447 0.11476 0.12153 1.17426 0.81408 0.71770 0.68047 0.85230 0.92039 0.89577 0.05417 0.25010 0.16108 1.17423 0.81423 0.72100 0.74013 0.90928 0.88599 0.91903 0.24045 0.17964 0.25320 1.17422 0.81421 0.71913 0.74963 0.92491 0.90147 0.88736 0.24929 0.22499 0.20115 1.17422 0.81428 0.72177 0.71756 0.92451 0.91977 0.86976 0.23202 0.23043 0.17077 1.17426 0.81413 0.71969 0.68419 0.88078 0.88525 0.90927 0.12354 0.14870 0.21388 1.17438 0.81399 0.74465 0.55334 0.88870 0.90509 0.81327 0.12908 0.17556 0.25642 1.17447 0.81405 0.75648 0.37293 0.90067 0.87338 0.77320 -0.13077 -0.11780 0.13246 1.17421 0.81430 0.72365 0.74183 0.88136 0.92417 0.92096 0.16250 0.24327 0.24082 0.51573 0.29945 0.52006 0.25074 0.51801 0.26926 0.51554 0.26259 0.51742 0.29534 0.51461 0.25140 0.51353 0.26036 0.51879 0.23295 0.51622 0.27863 0.51099 0.27935 0.51298 0.26813 0.51254 0.26039 0.51472 0.26576 0.51234 0.26812 0.51174 0.24688 0.51131 0.27575 0.51212 0.27479 0.51028 0.24762 0.51128 0.27946 0.51195 0.26244 0.51571 0.26145 0.50799 0.27453 0.51085 0.25796 0.50757 0.26888 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.253910 0.334485 0.358195 -0.069398 -0.147353 -0.545197 -0.106880 -0.490188 -0.520325 -0.837170 -0.846362 -0.775101 -0.553687 -0.454479 0.450938 -0.827079 0.184817 0.229200 0.212726 0.221871 0.187246 0.233988 0.226113 0.248259 0.205156 0.209662 0.218885 0.227077 0.219519 0.219545 0.241375 0.212938 0.213094 0.242099 0.209262 0.225612 0.222844 0.217483 0.231188 0.223555 0.00000 -2.02170099e-01 6.09189298e-01 -1.75204092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5139 1.5484 -0.4453 1.6911 -91.9031 -102.0786 -99.0771 2.6044 0.0528 1.8183 5.7832 -4.3924 -1.3909 2.6044 0.0528 1.8183 6.2273 -11.1030 -1.9671 -0.4182 -12.7034 4.0996 -0.3852 -7.9110 -3.7509 3.9931 -2649.3338 -1058.3789 -852.3409 11.3261 26.6909 10.1595 1.6297 35.0972 -1.5235 -615.5138 -600.0593 -310.3639 -3.7625 -2.8242 3.3367 0 -660.2862657 8.624E-9 3.184E-5 4.2996836,-3.2656157,-1.0340678,1.936296,0.0392299,1.3518361 C01 [X(C15H24O1)] -0.2021701 0.6091893 -0.1752041 @ -0.000069737 -0.000048917 -0.000053434 0.000062323 -0.000056695 0.000028647 -0.000011207 -0.000028607 0.000065856 0.000078189 0.000051440 -0.000040395 0.000131553 0.000024169 0.000006036 -0.000008882 -0.000016775 0.000065063 0.000033467 0.000065466 -0.000008314 0.000007808 -0.000019422 -0.000066081 -0.000077293 -0.000027303 0.000009340 0.000001804 0.000047542 0.000018754 0.000028852 -0.000026260 -0.000015725 0.000008192 0.000025287 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0.000034939 0.000021481 -0.000009287 0.000036529 -0.000019968 196.15989999999994 AuxInfo=1/0/N:16,12,10,11,13,8,9,6,14,15,4,5,7,2,3,1/CRV:9.3,10.3/rA:40OCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s2;s1s3;s5s6;s3;s2;s3;s4;s9;s7;s13s14;s15;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000104763 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,12,10,11,13,8,9,6,14,15,4,5,7,2,3,1/CRV:9.3,10.3/rA:40OCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s2;s1s3;s5s6;s3;s2;s3;s4;s9;s7;s13s14;s15;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25892.inp" -scrdir="/scratch/" chk=000104763-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 000104763 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000238 0.000063 0.017912 0.004325 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.130748e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1248.7189584518 208 480 208 61 61 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 0 196.15989999999994 AuxInfo=1/0/N:16,12,10,11,13,8,9,6,14,15,4,5,7,2,3,1/CRV:9.3,10.3/rA:40OCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s2;s1s3;s5s6;s3;s2;s3;s4;s9;s7;s13s14;s15;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.869313 0.000000 2.561808 1.597464 0.000000 2.466245 1.582794 2.651513 0.000000 1.483403 2.397291 2.961033 1.546437 0.000000 3.230293 1.581495 2.608627 2.390955 2.457841 0.000000 1.493557 2.568085 1.567495 3.015681 2.486193 2.981971 0.000000 2.529093 2.521799 3.276819 2.419476 1.548780 1.566143 2.898404 0.000000 3.247862 2.639596 1.560035 3.257664 3.859697 4.017210 2.539288 4.598061 0.000000 4.354045 1.543328 2.605554 2.585088 3.806151 2.574988 3.957346 3.840125 3.139328 0.000000 3.863158 2.598448 1.558349 4.014083 4.259135 3.103546 2.525842 4.103621 2.515777 3.105610 0.000000 3.040953 2.739075 3.357559 1.540793 2.597806 3.892442 3.749473 3.857286 3.229344 3.325596 4.844843 0.000000 3.938475 4.018190 2.583092 4.655159 4.939879 5.189818 3.009776 5.650365 1.546465 4.573653 2.978164 4.561502 0.000000 2.390560 3.932985 2.588926 4.304268 3.755217 4.475067 1.511800 4.325477 2.859837 5.169567 3.205699 4.662777 2.511500 0.000000 3.440031 4.475068 2.962583 4.945836 4.745680 5.330438 2.545999 5.434604 2.552702 5.423178 3.399728 5.005080 1.521063 1.360934 0.000000 4.701229 5.990372 4.470196 6.395075 6.102634 6.807144 3.943980 6.819798 3.923025 6.901221 4.729352 6.316939 2.584046 2.519479 1.515550 0.000000 3.411026 2.148465 3.556866 1.113228 2.154946 2.505207 3.992912 2.580994 4.237425 2.717067 4.737402 2.149204 5.693020 5.358364 6.037800 7.498901 0.000000 2.047981 3.426595 4.004106 2.240717 1.103245 3.422123 3.374213 2.238234 4.727763 4.731976 5.344025 2.875682 5.748724 4.436456 5.445596 6.687406 2.586244 0.000000 3.716968 2.255699 2.740464 3.379931 3.282945 1.102067 3.069887 2.228087 4.263505 3.080644 2.669943 4.820042 5.209792 4.430535 5.276553 6.690289 3.597930 4.275024 0.000000 4.187197 2.195889 3.521886 2.811589 3.158074 1.106583 4.067107 2.208667 4.802190 2.600734 3.912635 4.275095 6.086608 5.563189 6.364351 7.857237 2.469660 3.959680 1.770196 0.000000 2.112054 2.910972 2.180119 3.539592 2.777736 2.726644 1.114267 2.589441 3.468332 4.302218 2.591767 4.569881 3.872682 2.140784 3.299981 4.569790 4.332354 3.664175 2.515679 3.824079 0.000000 3.419100 3.296006 4.299631 2.921766 2.182640 2.220866 3.985387 1.105251 5.565013 4.392759 5.109406 4.306741 6.698228 5.389406 6.509206 7.884095 2.669323 2.440066 2.935325 2.352838 3.663441 0.000000 2.641057 3.276968 3.600647 3.360689 2.204820 2.246435 2.832346 1.104360 4.992450 4.664854 4.208916 4.707390 5.794267 4.076034 5.319871 6.589608 3.665954 2.765812 2.422419 3.006776 2.185599 1.777655 0.000000 2.950523 2.873808 2.190059 2.911036 3.537411 4.301983 2.773706 4.601741 1.099814 3.488173 3.480587 2.450144 2.151005 3.080690 2.877875 4.154197 3.930329 4.213943 4.773296 5.049867 3.835766 5.481571 5.085128 0.000000 4.208015 2.878213 2.202358 3.641200 4.566639 4.350511 3.511748 5.198860 1.106663 2.786843 2.787116 3.530067 2.178803 3.924641 3.491810 4.746737 4.445191 5.452517 4.598133 4.942596 4.327842 6.087919 5.716909 1.779442 0.000000 4.905699 2.184821 3.565733 2.760860 4.044394 2.784554 4.749905 3.960989 4.147210 1.106901 4.107147 3.539936 5.628515 6.067187 6.425798 7.918666 2.428472 4.827717 3.455234 2.376670 5.010016 4.237655 4.913932 4.326491 3.799371 0.000000 4.666083 2.210993 2.880475 2.918873 4.294225 3.553001 4.311361 4.655179 2.818601 1.105066 3.504557 3.120487 4.253909 5.314978 5.324071 6.730451 3.187483 5.144534 4.072717 3.660180 4.879647 5.243241 5.482484 3.064357 2.188297 1.781997 0.000000 4.998442 2.208966 2.882469 3.555770 4.578667 2.866706 4.307859 4.344444 3.518725 1.105094 2.782031 4.380360 4.744944 5.444686 5.633862 7.067979 3.694819 5.581217 2.984100 2.859909 4.481104 4.938748 5.016171 4.137213 3.061859 1.783449 1.785080 0.000000 4.139134 2.784751 2.228837 4.245876 4.319862 2.689573 2.880271 3.763985 3.503335 3.336534 1.103031 5.347331 4.032183 3.766283 4.236131 5.534324 4.797447 5.405247 1.924181 3.429665 2.512165 4.690060 3.759206 4.368401 3.771092 4.156027 4.016609 2.878276 0.000000 4.735539 2.956244 2.210618 4.442019 5.001224 3.660308 3.498425 4.882044 2.696386 2.886507 1.105053 5.131845 3.214922 4.112717 4.031168 5.288228 5.064659 6.088605 3.292429 4.246307 3.673343 5.809152 5.136296 3.734826 2.510821 3.914027 3.117059 2.313588 1.783607 0.000000 4.152533 3.555217 2.204137 4.822213 4.861551 4.015981 2.677715 4.787104 2.820405 4.163031 1.103941 5.526274 2.671002 2.819329 2.834369 3.959372 5.651793 5.893237 3.493866 4.910131 2.723983 5.848239 4.686398 3.804876 3.247359 5.189846 4.438500 3.845445 1.772121 1.784186 0.000000 3.895909 2.934063 3.523880 2.211276 3.536901 4.308704 4.294999 4.621212 3.082694 3.007800 4.863456 1.105522 4.471097 5.136779 5.232368 6.528883 2.660446 3.945730 5.170236 4.582894 5.152776 5.095499 5.504938 2.399103 3.037891 3.252586 2.471962 4.039262 5.471676 4.910958 5.585880 0.000000 3.696678 3.616723 4.406622 2.177526 3.020809 4.535748 4.652709 4.281955 4.328374 4.125137 5.890718 1.106651 5.619798 5.569178 5.982597 7.235085 2.339858 2.916582 5.554341 4.758401 5.399993 4.480685 5.178628 3.492259 4.596784 4.082433 3.955426 5.219926 6.311555 6.186584 6.592662 1.780791 0.000000 2.630086 3.214562 3.323327 2.198319 2.728547 4.381843 3.411966 4.171081 2.957320 4.024754 4.864798 1.102926 4.018028 4.015343 4.285322 5.475987 3.056728 2.933263 5.188814 4.974026 4.372530 4.765585 4.823058 1.974342 3.505564 4.444124 3.759311 4.984931 5.482248 5.262498 5.345815 1.795268 1.779822 0.000000 4.622347 4.807917 3.526141 5.238029 5.627505 6.108484 3.937039 6.517268 2.179510 5.227693 4.029986 4.821567 1.109552 3.316819 2.156904 2.718513 6.270238 6.324362 6.227677 6.957102 4.883231 7.525943 6.724662 2.401534 2.560085 6.240652 4.703031 5.482223 5.105226 4.118431 3.745571 4.612214 5.810122 4.178376 0.000000 4.762223 4.430693 2.975230 5.352456 5.687705 5.499272 3.599182 6.170980 2.204513 4.777586 2.774362 5.418191 1.110748 3.140179 2.159132 2.947651 6.321514 6.589074 5.328687 6.352877 4.245659 7.235105 6.263684 3.074037 2.459090 5.878669 4.499031 4.692765 3.825102 2.789814 2.278179 5.224976 6.507592 5.003580 1.764618 0.000000 2.740993 4.777213 3.567524 5.003556 4.153584 5.073606 2.217206 4.647650 3.945106 6.117614 4.097583 5.403298 3.512954 1.098191 2.132200 2.735782 6.014101 4.659670 4.982464 6.175569 2.485727 5.647618 4.176529 4.060357 5.019308 6.953466 6.336555 6.397213 4.477580 5.075316 3.625712 6.008112 6.199111 4.697314 4.214185 4.090864 0.000000 5.560327 6.481160 4.900087 7.092325 6.902637 7.291105 4.595074 7.485511 4.335015 7.238887 4.831776 7.074537 2.844169 3.266858 2.176223 1.108626 8.175055 7.581997 7.047402 8.316362 5.112905 8.576870 7.240284 4.771044 4.987634 8.306348 7.051056 7.251258 5.642592 5.251033 3.925362 7.169287 8.052098 6.312799 2.964598 2.784661 3.544679 0.000000 4.811709 6.490210 5.014744 6.814503 6.274562 7.110178 4.168076 6.926161 4.723287 7.559685 5.275760 6.838952 3.533954 2.656812 2.183004 1.103832 7.906233 6.766585 6.953132 8.198720 4.626330 7.961828 6.540995 4.892141 5.641954 8.537560 7.502426 7.740473 5.928932 5.981000 4.468996 7.198472 7.692390 5.963738 3.770547 3.905524 2.406293 1.791085 0.000000 5.102985 6.454045 5.020886 6.675644 6.485766 7.427654 4.582460 7.397898 4.187978 7.296658 5.478873 6.338014 2.886332 3.237862 2.173245 1.108267 7.787163 6.968437 7.440409 8.445203 5.359127 8.426382 7.270037 4.198942 4.944855 8.288193 6.980593 7.567987 6.367339 5.940869 4.820736 6.494318 7.188776 5.409516 2.586512 3.412063 3.478879 1.776596 1.790280 0.000000 C15H24O 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 0 196.15989999999994 AuxInfo=1/0/N:16,12,10,11,13,8,9,6,14,15,4,5,7,2,3,1/CRV:9.3,10.3/rA:40OCCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s2;s1s3;s5s6;s3;s2;s3;s4;s9;s7;s13s14;s15;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8853279 0.4332075 0.4025947 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= 10440 NPrTT= 51768 LenC2= 9982 LenP2D= 33563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.16D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 206 206 206 206 206 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -659.916684883742 -660.028440941370 -0.111756057628 -660.276577086690 -0.248136145320 -660.277353878043 -0.000776791353 -660.285311212976 -0.007957334934 -660.285920241795 -0.000609028819 -660.285940155189 -0.000019913394 -660.285946118516 -0.000005963327 -660.286277188716 -0.000331070200 -660.286278038781 -0.000000850066 -660.286278001246 0.000000037536 -660.286278108613 -0.000000107367 -660.286278112957 -0.000000004345 -660.286278113445 -0.000000000488 -660.286278113486 -0.000000000040 -660.286278113489 -0.000000000003 -660.286278113 16 6.567080726745e+02 -4.031858302522e+03 1.466144993282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813823. 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= 21736 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= 8.97D-15 1.00D-09 XBig12= 1.82D+02 6.75D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 2.82D+01 1.71D+00. 120 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 4.05D-02 2.03D-02. 120 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 7.44D-06 1.73D-04. 51 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 4.81D-10 2.01D-06. 3 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 3.36D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.67D-15 Solved reduced A of dimension 534 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.399 6.995 145.974 3.616 3.830 137.792 280.684 23.917 256.733 11.717 11.634 235.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3446.900S Wed Oct 4 20:14:08 2017 -18.74132 -9.93392 -9.93154 -9.90809 -9.90637 -9.90216 -9.89239 -9.89063 -9.88722 -9.88628 -9.88410 -9.88093 -9.88046 -9.87748 -9.87549 -9.87293 -0.91085 -0.76438 -0.75179 -0.70303 -0.66948 -0.66242 -0.64794 -0.62851 -0.59378 -0.58338 -0.57155 -0.54584 -0.51922 -0.49296 -0.46523 -0.43751 -0.42080 -0.41630 -0.41424 -0.40503 -0.39050 -0.38401 -0.37270 -0.36384 -0.35745 -0.35405 -0.34491 -0.33554 -0.33457 -0.33068 -0.32651 -0.32004 -0.31343 -0.30728 -0.29974 -0.29152 -0.28785 -0.28312 -0.27894 -0.26574 -0.24871 -0.24241 -0.23317 -0.20183 -0.18527 -0.01117 0.07379 0.07766 0.08182 0.08580 0.09984 0.10360 0.10878 0.11270 0.11803 0.12475 0.13297 0.13597 0.13913 0.14176 0.14619 0.14699 0.14913 0.15642 0.16287 0.16474 0.17059 0.17399 0.17886 0.17940 0.18499 0.19018 0.19368 0.19951 0.20709 0.21679 0.22018 0.22907 0.23623 0.23783 0.23826 0.24972 0.25118 0.26021 0.26778 0.26951 0.27543 0.28845 0.29659 0.30248 0.31261 0.32150 0.33719 0.33992 0.34810 0.35918 0.36100 0.36486 0.36968 0.37544 0.38203 0.38913 0.39654 0.40516 0.41672 0.42194 0.43098 0.44179 0.45944 0.46120 0.46764 0.49069 0.49235 0.49747 0.50352 0.50740 0.52136 0.52650 0.54459 0.56059 0.57631 0.57813 0.59377 0.60477 0.61117 0.65241 0.68401 0.68585 0.70463 0.74862 0.78941 0.81048 0.84902 0.87632 0.89112 0.90805 0.91621 0.92899 0.95392 0.97016 0.97245 0.99364 1.01016 1.01330 1.02817 1.03600 1.05496 1.07209 1.07916 1.08822 1.09779 1.10089 1.12208 1.13709 1.14006 1.14782 1.16287 1.17814 1.18866 1.19502 1.21356 1.24032 1.25049 1.26175 1.28247 1.29678 1.32173 1.34628 1.36354 1.37328 1.39174 1.45796 1.49735 1.52506 1.56308 1.86411 22.40504 22.51186 22.56730 22.60957 22.62738 22.62801 22.63887 22.66330 22.67800 22.68963 22.71116 22.72529 22.73178 22.74954 22.77660 41.60153 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.253873 0.334699 0.358061 -0.069492 -0.147399 -0.545316 -0.106942 -0.490187 -0.520265 -0.837210 -0.846354 -0.775051 -0.553618 -0.454500 0.450911 -0.827093 0.184809 0.229203 0.212744 0.221893 0.187293 0.233986 0.226122 0.248235 0.205144 0.209673 0.218889 0.227087 0.219524 0.219551 0.241395 0.212933 0.213088 0.242106 0.209255 0.225598 0.222859 0.217492 0.231196 0.223559 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 O C C C C C C C C C C C C C C C -0.253873 0.334699 0.358061 0.115317 0.081804 -0.110679 0.080350 -0.030079 -0.066886 -0.181561 -0.165884 -0.106925 -0.118765 -0.231641 0.450911 -0.154847 0.00000 -1.94825437e-01 6.04888598e-01 -1.97111994e-01 1.82399476e+02 6.99478716e+00 1.45974404e+02 3.61595040e+00 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