Gaussian 09 GINC-KIMIK2071 CBGUSER 000251242 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,15,8,6,7,4,5,9,10,13,14,12,3,11,2,1/E:(1,2)(5,6)(7,8)/CRV:15.3,16.1/rA:45OO1CCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s13;s12;s14;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18330.inp" -scrdir="/scratch/" chk=000251242.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 11 4 5 9 18 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 29 30 11 31 32 13 15 33 14 34 35 16 17 36 37 38 39 40 41 42 43 44 45 1.3718 1.4841 1.21 1.5423 1.5436 1.5413 1.1173 1.5348 1.1051 1.1064 1.5347 1.1064 1.1056 1.5351 1.1068 1.1058 1.5351 1.1059 1.1069 1.1069 1.1055 1.5316 1.1112 1.1074 1.5041 1.1119 1.1115 1.5293 1.5188 1.1134 1.5429 1.1127 1.1065 1.5331 1.5329 1.1214 1.096 1.0996 1.0967 1.0957 1.0949 1.0956 1.0951 1.0967 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 9 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 3 10 10 29 9 9 9 11 11 31 1 1 2 1 1 1 13 13 15 12 12 12 14 14 34 13 13 13 16 16 17 12 12 12 37 37 38 14 14 14 40 40 41 14 14 14 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 12 5 9 18 9 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 2 10 10 13 15 33 15 33 33 14 34 35 34 35 35 16 17 36 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.5689 110.0881 111.3873 108.4682 109.7853 108.1969 108.8392 111.0818 110.1399 109.8612 109.8178 109.7376 106.0795 111.0595 109.9379 110.0806 109.7458 109.7937 106.1025 111.2862 109.8387 109.8336 109.7512 109.926 106.0712 111.336 109.7995 109.8132 109.9321 109.7691 106.0535 111.1354 109.7194 110.0087 109.7138 110.0006 106.1393 112.1516 109.885 110.261 109.1037 109.9521 105.2523 110.941 110.7153 110.9796 108.4124 110.297 105.3236 121.9293 108.7067 129.3628 102.2222 107.4449 106.7801 114.856 112.8595 111.7462 113.8943 108.4213 110.4363 109.2911 109.5548 104.8375 111.6221 111.5549 106.7744 110.9168 107.8695 107.8713 111.3628 110.8823 111.7141 107.641 107.8064 107.2327 111.1202 111.4897 111.9393 107.4857 107.0251 107.5398 111.2845 111.8974 111.4689 107.1833 107.5912 107.1699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 5 5 5 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 5 5 5 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 9 9 31 31 32 32 1 1 1 15 15 15 33 33 33 1 1 1 13 13 13 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 17 17 17 36 36 36 13 13 13 16 16 16 36 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 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 11 11 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 10 13 15 33 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 10 29 30 10 29 30 10 29 30 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 11 31 32 11 31 32 11 31 32 1 2 1 2 1 2 14 34 35 14 34 35 14 34 35 37 38 39 37 38 39 37 38 39 16 17 36 16 17 36 16 17 36 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -1.459 178.164 158.8608 -79.8813 40.1443 56.715 178.6119 -64.8916 178.7412 -59.3619 57.1346 -61.4951 60.4018 176.8983 -56.6521 65.0018 -178.4632 -179.6229 -57.969 58.566 61.7249 -176.6211 -60.0862 70.3054 -168.1599 -52.5833 -167.4934 -45.9587 69.6179 -49.2383 72.2964 -172.127 -56.3171 65.427 -178.2785 -178.4015 -56.6574 59.6371 65.3617 -172.8942 -56.5997 56.213 178.1921 -65.5693 -65.5531 56.426 172.6645 178.1913 -59.8296 56.409 55.194 -66.3223 177.2685 -66.6009 171.8827 55.4736 177.1018 55.5855 -60.8237 -55.1726 66.347 -177.2518 -177.0749 -55.5553 60.8459 66.6353 -171.8451 -55.4439 173.529 53.1121 -63.4783 51.5474 -68.8695 174.5401 -63.408 176.1751 59.5847 147.3513 -33.0625 -90.8747 88.7115 23.9657 -156.4482 -137.1863 -15.2883 99.0514 106.8117 -131.2903 -16.9506 -22.8625 99.0355 -146.6248 -170.8542 69.3101 -50.243 -57.8912 -177.7269 62.72 72.3283 -47.5074 -167.0605 -60.8319 63.8825 -178.492 177.7519 -57.5336 60.0918 63.406 -171.8796 -54.2541 -173.9786 -54.0946 66.4196 60.9514 -179.1646 -58.6504 -56.9794 62.9046 -176.5812 176.2377 -63.8751 56.1223 -58.6545 61.2328 -178.7699 59.2752 179.1625 -60.8401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61866 LenC2= 10591 LenP2D= 33035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.63D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00213 0.00277 0.00332 0.00346 0.00455 0.00471 0.00481 0.00554 0.00567 0.00622 0.00674 0.01794 0.01859 0.02344 0.03370 0.03420 0.03512 0.03625 0.03628 0.03825 0.03836 0.04118 0.04418 0.04447 0.04477 0.04734 0.04740 0.04763 0.04798 0.04828 0.04980 0.05080 0.05165 0.05352 0.05401 0.05456 0.05470 0.05502 0.05542 0.05566 0.05648 0.05765 0.05937 0.06400 0.08015 0.08045 0.08090 0.08145 0.08209 0.08239 0.08358 0.08528 0.08563 0.08746 0.09544 0.12024 0.12102 0.12374 0.12645 0.13134 0.14034 0.15395 0.15826 0.15964 0.15980 0.16001 0.16014 0.16025 0.16053 0.16055 0.16077 0.17156 0.17506 0.18058 0.18466 0.19951 0.20824 0.21942 0.22332 0.24539 0.25023 0.25321 0.26671 0.27113 0.27253 0.27727 0.28338 0.28686 0.28813 0.28929 0.29108 0.29177 0.29280 0.29524 0.30753 0.31465 0.31566 0.31850 0.31944 0.32333 0.32398 0.32414 0.32502 0.32776 0.32922 0.32933 0.32937 0.32966 0.32972 0.32987 0.33017 0.33039 0.33070 0.33080 0.33093 0.33255 0.33787 0.34046 0.34116 0.34179 0.34185 0.34218 0.34238 0.34323 0.34678 0.38627 0.51319 0.86285 RFO step: Lambda=-2.79442297D-08. 1 2 0.00052483 0.00000023 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 2.64109 2.86251 2.37106 2.93273 2.93249 2.92603 2.10559 2.92532 2.09303 2.10032 2.92309 2.09970 2.09444 2.92331 2.09800 2.09320 2.92323 2.09307 2.09773 2.09779 2.09297 2.91916 2.09179 2.09645 2.87520 2.09883 2.08427 2.91722 2.90119 2.08965 2.94596 2.09092 2.09403 2.92612 2.92671 2.09870 2.08598 2.08509 2.08785 2.08971 2.09068 2.09116 2.08989 2.09061 2.08999 2.04207 1.92143 1.96883 1.88012 1.92571 1.87855 1.88610 1.95789 1.92584 1.89530 1.91153 1.90784 1.86286 1.96111 1.89729 1.91373 1.90470 1.92300 1.86110 1.94579 1.90472 1.92020 1.90309 1.92521 1.86278 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0.00003 0.00001 -0.00001 -0.00007 -0.00003 0.00002 0.00002 0.00003 0.00002 -0.00023 -0.00023 -0.00055 -0.00055 -0.00060 0.00005 -0.00004 0.00002 -0.00001 -0.00009 -0.00003 0.00013 0.00005 0.00011 -0.00007 -0.00004 -0.00006 -0.00015 -0.00013 -0.00014 -0.00012 -0.00009 -0.00010 0.00037 0.00029 0.00020 0.00033 0.00025 0.00016 0.00024 0.00016 0.00007 -0.00006 -0.00007 -0.00007 -0.00002 -0.00004 -0.00004 -0.00002 -0.00004 -0.00003 0.00008 0.00007 0.00009 0.00007 0.00007 0.00009 0.00006 0.00005 0.00007 0.00002 -0.00001 -0.00002 0.00004 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00002 0.00030 0.00026 0.00030 0.00041 0.00037 0.00041 0.00049 0.00046 0.00049 0.00073 0.00073 0.00079 0.00079 0.00075 0.00074 0.00025 0.00034 0.00031 0.00028 0.00038 0.00035 0.00027 0.00037 0.00034 0.00022 0.00015 0.00016 0.00026 0.00019 0.00021 0.00027 0.00021 0.00022 -0.00015 -0.00019 -0.00013 -0.00019 -0.00023 -0.00017 -0.00022 -0.00026 -0.00020 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0.00000 -0.00003 0.00002 -0.00003 -0.00013 0.00005 0.00000 0.00016 -0.00002 -0.00004 -0.00010 0.00007 0.00011 -0.00001 -0.00004 -0.00002 0.00000 -0.00003 -0.00003 0.00005 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00003 0.00001 -0.00002 -0.00006 -0.00002 0.00003 0.00002 0.00002 0.00002 -0.00033 -0.00033 -0.00056 -0.00056 -0.00062 0.00005 -0.00006 0.00000 0.00002 -0.00009 -0.00003 0.00014 0.00004 0.00010 -0.00009 -0.00006 -0.00007 -0.00020 -0.00017 -0.00018 -0.00014 -0.00011 -0.00013 0.00025 0.00016 0.00008 0.00023 0.00014 0.00006 0.00013 0.00004 -0.00004 -0.00004 -0.00006 -0.00007 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00008 0.00008 0.00009 0.00008 0.00007 0.00009 0.00007 0.00007 0.00008 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00004 0.00000 -0.00001 0.00003 -0.00001 -0.00005 0.00001 0.00011 0.00007 0.00013 0.00019 0.00015 0.00021 0.00060 0.00060 0.00066 0.00065 0.00061 0.00060 0.00018 0.00033 0.00031 0.00019 0.00034 0.00032 0.00024 0.00039 0.00037 0.00006 0.00002 0.00002 0.00013 0.00009 0.00009 0.00011 0.00007 0.00006 -0.00002 -0.00006 0.00002 -0.00012 -0.00015 -0.00008 -0.00014 -0.00018 -0.00010 -0.00036 -0.00036 -0.00038 -0.00037 -0.00036 -0.00039 -0.00032 -0.00031 -0.00034 0.00007 0.00004 0.00007 -0.00002 -0.00005 -0.00002 -0.00008 -0.00011 -0.00008 2.64113 2.86259 2.37109 2.93275 2.93250 2.92603 2.10560 2.92532 2.09301 2.10031 2.92307 2.09969 2.09444 2.92331 2.09799 2.09319 2.92324 2.09306 2.09773 2.09779 2.09295 2.91913 2.09179 2.09645 2.87511 2.09884 2.08425 2.91722 2.90122 2.08964 2.94595 2.09091 2.09402 2.92613 2.92674 2.09872 2.08600 2.08506 2.08783 2.08969 2.09066 2.09114 2.08988 2.09059 2.08996 2.04210 1.92138 1.96899 1.88013 1.92563 1.87849 1.88612 1.95787 1.92585 1.89535 1.91145 1.90786 1.86288 1.96112 1.89728 1.91372 1.90473 1.92299 1.86110 1.94582 1.90469 1.92019 1.90307 1.92522 1.86279 1.94162 1.92060 1.90750 1.92456 1.90477 1.86298 1.93651 1.90493 1.92479 1.90523 1.92574 1.86505 1.98902 1.91159 1.90653 1.88913 1.90763 1.85518 1.96625 1.90884 1.96439 1.86742 1.89425 1.85706 2.15216 1.93113 2.19984 1.84480 1.88074 1.85361 2.00626 1.94866 1.92055 2.01369 1.87906 1.90530 1.88893 1.90719 1.86380 1.97674 1.95544 1.84372 1.93573 1.87259 1.87218 1.92404 1.93498 1.92366 1.88963 1.88790 1.90260 1.92900 1.94600 1.94556 1.88228 1.87240 1.88572 1.93318 1.94911 1.94140 1.87317 1.88389 1.88013 -0.04266 3.08844 2.68055 -1.44933 0.60822 0.94672 3.08313 -1.16387 3.10608 -1.04070 0.99548 -1.09692 1.03949 3.07567 -0.95096 1.15909 -3.09572 -3.13532 -1.02527 1.00310 1.09370 -3.07944 -1.05106 1.07984 -3.08451 -1.05919 -3.04634 -0.92750 1.09782 -0.99688 1.12196 -3.13591 -0.96587 1.13733 -3.10755 -3.11044 -1.00724 1.03107 1.13749 -3.04250 -1.00419 0.96991 3.10818 -1.13458 -1.13584 1.00243 3.04284 3.10946 -1.03546 1.00496 0.96190 -1.13827 3.10108 -1.14224 3.04077 0.99694 3.10070 1.00053 -1.04331 -0.96191 1.13809 -3.10054 -3.09789 -0.99790 1.04667 1.14420 -3.03900 -0.99443 2.93217 0.85787 -1.20229 0.80092 -1.27338 2.94964 -1.21259 2.99630 0.93613 2.63975 -0.51269 -1.54514 1.58561 0.45236 -2.70007 -2.49101 -0.37996 1.63707 1.72049 -2.45164 -0.43461 -0.48296 1.62808 -2.63807 -3.08361 1.10740 -1.00078 -1.03214 -3.12432 1.05069 1.18570 -0.90648 -3.01466 -1.02161 1.18405 -3.06620 -3.12729 -0.92163 1.11129 1.13250 -2.94502 -0.91210 -3.01657 -0.92316 1.18592 1.05054 -3.13923 -1.03015 -0.98897 1.10444 -3.06967 3.06200 -1.13441 0.96679 -0.99345 1.09333 -3.08865 1.04632 3.13309 -1.04889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.002779 0.000525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.583088e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 11 4 5 9 18 6 19 20 7 21 22 8 23 24 8 25 26 27 28 10 29 30 11 31 32 13 15 33 14 34 35 16 17 36 37 38 39 40 41 42 43 44 45 1.3976 1.5148 1.2547 1.5519 1.5518 1.5484 1.1142 1.548 1.1076 1.1114 1.5468 1.1111 1.1083 1.5469 1.1102 1.1077 1.5469 1.1076 1.1101 1.1101 1.1075 1.5448 1.1069 1.1094 1.5215 1.1107 1.1029 1.5437 1.5352 1.1058 1.5589 1.1065 1.1081 1.5484 1.5487 1.1106 1.1039 1.1034 1.1048 1.1058 1.1063 1.1066 1.1059 1.1063 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 4 5 5 9 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 8 8 25 6 6 6 7 7 27 3 3 3 10 10 29 9 9 9 11 11 31 1 1 2 1 1 1 13 13 15 12 12 12 14 14 34 13 13 13 16 16 17 12 12 12 37 37 38 14 14 14 40 40 41 14 14 14 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 12 5 9 18 9 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 2 10 10 13 15 33 15 33 33 14 34 35 34 35 35 16 17 36 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.002 110.0901 112.8055 107.723 110.3348 107.633 108.0656 112.1788 110.3422 108.5928 109.5225 109.3112 106.7343 112.3636 108.7065 109.6488 109.1315 110.1796 106.6331 111.4853 109.1323 110.0191 109.039 110.3064 106.7296 111.2474 110.043 109.2907 110.2688 109.1358 106.7404 110.9561 109.1446 110.2825 109.1596 110.337 106.8589 113.9603 109.5312 109.2304 108.2416 109.2957 106.2981 112.6537 109.3672 112.554 106.9964 108.5323 106.404 123.3119 110.6477 126.0373 105.6941 107.761 106.2044 114.9518 111.6489 110.0409 115.3834 107.6593 109.1657 108.2188 109.2753 106.79 113.2648 112.0342 105.6312 110.9097 107.294 107.269 110.2395 110.868 110.2192 108.265 108.17 109.0092 110.524 111.4993 111.4708 107.845 107.2801 108.0451 110.7664 111.6773 111.2324 107.3232 107.9382 107.7223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 5 5 5 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 5 5 5 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 29 29 29 30 30 30 9 9 31 31 32 32 1 1 1 15 15 15 33 33 33 1 1 1 13 13 13 33 33 33 12 12 12 34 34 34 35 35 35 13 13 13 17 17 17 36 36 36 13 13 13 16 16 16 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 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 11 11 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 10 13 15 33 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 10 29 30 10 29 30 10 29 30 8 23 24 8 23 24 8 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 6 27 28 6 27 28 6 27 28 11 31 32 11 31 32 11 31 32 1 2 1 2 1 2 14 34 35 14 34 35 14 34 35 37 38 39 37 38 39 37 38 39 16 17 36 16 17 36 16 17 36 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 -2.4256 176.9735 153.6161 -83.0085 34.8842 54.2404 176.6537 -66.6851 177.964 -59.6227 57.0385 -62.8569 59.5564 176.2176 -54.4808 66.4143 -177.3676 -179.6292 -58.734 57.4841 62.6724 -176.4324 -60.2143 61.8557 -176.7384 -60.6915 -174.556 -53.1501 62.8968 -57.1244 64.2815 -179.6716 -55.3379 65.1673 -178.0457 -178.2153 -57.71 59.077 65.1724 -174.3224 -57.5354 55.5671 178.0811 -65.0123 -65.0834 57.4306 174.3371 178.1547 -59.3313 57.5752 55.1127 -65.2171 177.6804 -65.4473 174.2229 57.1204 177.6556 57.3258 -59.7766 -55.1128 65.2081 -177.649 -177.4965 -57.1756 59.9673 65.5578 -174.1213 -56.9784 168.0014 49.1556 -68.8871 45.8829 -72.963 168.9944 -69.4872 171.667 53.6244 151.2119 -29.409 -88.5677 90.8113 25.8837 -154.7372 -142.7344 -21.7889 93.7795 98.5663 -140.4882 -24.9198 -27.6854 93.2602 -151.1714 -176.6813 63.4477 -57.3417 -59.1446 -179.0155 60.195 67.9296 -51.9413 -172.7308 -58.5325 67.8448 -175.6816 -179.1741 -52.7968 63.6768 64.8957 -168.727 -52.2533 -172.8158 -52.8726 67.9702 60.2129 -179.8439 -59.0011 -56.6455 63.2977 -175.8595 175.4355 -64.9995 55.389 -56.9193 62.6457 -176.9659 59.9544 179.5194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,15,8,6,7,4,5,9,10,13,14,12,3,11,2,1/E:(1,2)(5,6)(7,8)/CRV:15.3,16.1/rA:45OO1CCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s13;s12;s14;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.258634 0.000000 4.846555 4.418292 0.000000 5.169192 5.315283 1.542327 0.000000 6.122027 5.258876 1.543553 2.529166 0.000000 6.608423 6.750529 2.537226 1.534846 2.960084 0.000000 7.378569 6.706132 2.537777 2.959372 1.534698 2.532244 0.000000 7.594338 7.329838 2.973183 2.534348 2.534956 1.535088 1.535061 0.000000 3.615447 2.936731 1.541252 2.547147 2.523605 3.908556 3.893044 4.394116 0.000000 2.338260 2.456561 2.549791 3.144909 3.888570 4.532484 5.077465 5.400295 1.531605 0.000000 1.371774 1.209966 3.875573 4.532869 5.002217 5.982350 6.345811 6.767845 2.500945 1.504073 0.000000 1.484067 2.735561 6.232293 6.606331 7.410807 8.069512 8.741130 9.012091 4.888228 3.743452 2.455876 0.000000 2.345690 4.133861 7.046815 7.108919 8.317368 8.532959 9.564267 9.611370 5.826964 4.624725 3.621457 1.529325 0.000000 3.631613 4.994778 8.148097 8.178248 9.300358 9.639895 10.609488 10.636655 6.846076 5.839049 4.727474 2.575018 1.542861 0.000000 2.420912 3.181481 6.868277 7.431176 8.045252 8.817431 9.341603 9.759811 5.587796 4.359524 3.110257 1.518840 2.568742 3.579500 0.000000 4.464923 5.435093 9.136918 9.356701 10.234054 10.842054 11.608490 11.785104 7.745779 6.738957 5.437556 3.079228 2.544396 1.533086 3.535181 0.000000 3.887746 4.819956 7.788362 7.797799 8.771409 9.287440 10.119392 10.134391 6.452600 5.750122 4.680041 3.108210 2.543242 1.532917 4.403684 2.525512 0.000000 5.021426 4.667184 1.117306 2.172308 2.169809 2.778466 2.776768 3.338030 2.176230 2.705524 4.086956 6.424656 7.287241 8.522210 6.839995 9.442721 8.345044 0.000000 4.575989 5.164963 2.184905 1.105122 3.493202 2.174204 3.964890 3.490699 2.791611 2.807048 4.195774 6.035133 6.393147 7.541749 6.849628 8.760882 7.319313 2.509409 0.000000 5.301747 5.416775 2.182297 1.106409 2.810459 2.174139 3.377103 2.822856 2.770079 3.525621 4.706025 6.649765 7.067660 7.966109 7.653187 9.199003 7.401434 3.093704 1.767130 0.000000 6.272348 5.358653 2.184340 2.812807 1.106384 3.380435 2.174095 2.825337 2.747909 4.230080 5.178686 7.482738 8.331670 9.161703 8.275851 10.127386 8.463154 3.092606 3.820698 2.641649 0.000000 6.277336 5.064910 2.185583 3.492881 1.105601 3.964765 2.174125 3.491295 2.754656 4.105253 5.028373 7.468546 8.536620 9.516006 7.951293 10.308537 9.015628 2.503573 4.341160 3.819113 1.767760 0.000000 6.759094 6.961442 2.825990 2.175730 3.393385 1.106804 2.831081 2.174821 4.246832 4.656166 6.157022 8.241520 8.740808 9.965448 8.824702 11.115952 9.767895 2.608192 2.489335 3.088273 4.077883 4.222023 0.000000 7.069790 7.467813 3.495839 2.174917 3.959741 1.105804 3.490343 2.176314 4.715063 5.198755 6.613615 8.514576 8.795854 9.853751 9.355472 11.147050 9.491623 3.790504 2.507887 2.487792 4.199488 5.008165 1.767894 0.000000 8.269839 7.398867 3.496415 3.958834 2.174432 3.490486 1.105912 2.176448 4.692859 5.998055 7.169058 9.580766 10.452880 11.430148 10.187730 12.395965 10.848050 3.788391 5.007871 4.195446 2.486196 2.508417 3.838316 4.328205 0.000000 7.556520 6.916310 2.827098 3.393736 2.175333 2.831664 1.106883 2.175085 4.232229 5.218415 6.531521 8.938025 9.806994 10.959629 9.378955 11.907913 10.607557 2.606899 4.224147 4.075939 3.087878 2.487132 2.682036 3.838599 1.767839 0.000000 7.797143 7.504392 3.411189 2.830906 2.831820 2.174457 2.174361 1.106863 4.611933 5.727894 6.989705 9.159742 9.700181 10.595262 10.042954 11.781960 9.950119 4.050183 3.831439 2.670011 2.673153 3.833363 3.087074 2.482979 2.482824 3.087201 0.000000 8.587576 8.371386 3.969596 3.492223 3.492533 2.177134 2.177006 1.105488 5.443467 6.381892 7.788518 10.026373 10.597752 11.656974 10.731313 12.822118 11.188083 4.145150 4.328027 3.831588 3.833531 4.328014 2.483871 2.520310 2.520454 2.483851 1.768479 0.000000 3.995112 2.656202 2.185209 3.500021 2.655772 4.708389 4.118816 4.947031 1.111158 2.166667 2.675806 5.081423 6.232593 7.197263 5.596491 7.912569 6.793615 2.595451 3.845759 3.728806 2.911575 2.422479 4.971972 5.614366 4.756422 4.383268 5.186917 5.964261 0.000000 3.757668 3.127361 2.187205 2.741299 2.850736 4.175973 4.248248 4.569000 1.107390 2.174776 2.781324 4.911420 5.724142 6.544255 5.854171 7.519401 5.927380 3.097983 3.054688 2.501547 2.626716 3.223114 4.754047 4.829514 4.935786 4.821854 4.519075 5.668314 1.763063 0.000000 2.848024 2.970223 2.759975 3.491689 4.118877 4.644273 5.133327 5.555284 2.187928 1.111935 2.134274 4.195700 5.123947 6.472620 4.456767 7.266798 6.585181 2.442352 3.100363 4.145939 4.708981 4.218283 4.502568 5.383707 6.095599 5.034142 6.077145 6.433931 2.575733 3.102985 0.000000 2.393026 3.287835 2.845248 2.851891 4.306770 4.237806 5.327885 5.331691 2.190974 1.111530 2.158148 3.866554 4.384177 5.619434 4.670228 6.710209 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10.499159 5.058596 5.762530 4.139275 4.748484 2.478901 4.260993 3.702240 5.382508 1.788688 0.000000 2.683693 3.974415 7.062825 7.492589 8.387983 8.812171 9.585351 9.897683 5.953297 4.552042 3.563195 2.179476 2.861401 4.057579 1.104843 4.113018 5.132528 6.905118 6.780023 7.808958 8.708887 8.371639 8.720513 9.277469 10.506143 9.533038 10.226824 10.820755 6.022770 6.396593 4.415315 4.716986 3.092345 3.556941 2.506215 4.692103 1.788799 1.797853 0.000000 5.612268 6.394515 10.318298 10.682122 11.318296 12.209991 12.770728 13.052833 8.851825 7.888772 6.505895 4.194745 3.546683 2.195720 4.580369 1.105829 2.805624 10.637855 10.185359 10.476414 11.154569 11.283926 12.515892 12.567102 13.484780 13.086472 12.978522 14.120806 8.859643 8.649816 8.409911 7.894792 4.013780 4.353547 3.838435 2.474962 3.873904 5.355118 5.206808 0.000000 4.839377 5.938503 9.768199 10.116622 10.923156 11.593743 12.304294 12.570235 8.388120 7.211687 5.882998 3.409984 2.816763 2.208462 3.359821 1.106338 3.523407 9.925523 9.495830 10.078026 10.923512 10.903154 11.759721 11.955726 13.112589 12.489805 12.633927 13.594775 8.429678 8.391856 7.530689 7.216059 3.653615 3.832680 2.661551 2.533755 2.573485 4.274095 3.747114 1.787920 0.000000 4.406072 4.846392 9.001406 9.544344 9.979440 11.064865 11.442214 11.861336 7.518327 6.580226 5.111341 2.915051 2.933626 2.208299 3.110315 1.106596 2.810715 9.234707 9.096865 9.453755 9.915142 9.846696 11.295873 11.539353 12.150844 11.681703 11.878666 12.924265 7.399586 7.448038 7.023367 6.776965 2.598872 3.906534 3.370398 3.094855 2.427307 3.707280 3.954152 1.781685 1.790812 0.000000 5.212224 5.876539 9.251638 9.482194 10.087466 11.011858 11.538174 11.710207 7.804266 7.126741 5.923408 4.232899 3.537783 2.199151 5.340668 2.783211 1.105922 9.816639 9.137857 9.040150 9.702415 10.170817 11.521974 11.298419 12.161352 12.047112 11.444414 12.797436 7.940308 7.307383 7.929608 7.008120 3.772242 3.748431 4.356616 2.500250 5.118432 6.009394 6.049033 2.582187 3.809485 3.122826 0.000000 3.838555 4.130127 7.696597 8.103538 8.504353 9.649778 9.989309 10.293323 6.198682 5.589793 4.309232 2.958113 2.890056 2.210952 4.164464 2.843030 1.106302 8.222963 7.828093 7.750260 8.189698 8.507776 10.111740 10.058080 10.607810 10.450292 10.103857 11.390437 6.234920 5.775308 6.393620 5.648864 2.220447 3.151411 3.924463 3.097233 4.172436 4.624658 5.010559 3.208169 3.857126 2.653254 1.782016 0.000000 4.072970 5.059764 7.825442 7.885998 8.726814 9.391104 10.109123 10.143554 6.473918 5.785544 4.815404 3.554776 2.807217 2.205098 4.968613 3.520330 1.105977 8.447079 7.517276 7.401906 8.330127 8.952706 9.941150 9.607497 10.779664 10.649985 9.861009 11.213197 6.801876 5.927159 6.659899 5.500190 3.284923 2.513466 3.767972 2.508169 5.114943 5.637307 5.529954 3.808895 4.382808 3.843019 1.788762 1.786615 0.000000 1.1976553 0.1277353 0.1257577 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= 217 218 218 218 218 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61866 LenC2= 10432 LenP2D= 32480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.72D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.353113267541 -737.536371557618 -0.183258290077 -737.741748445915 -0.205376888297 -736.584737032069 1.157011413846 -737.720393814132 -1.135656782063 -737.859654717690 -0.139260903558 -737.860160765408 -0.000506047718 -737.860478918689 -0.000318153281 -737.860504539978 -0.000025621289 -737.860533527077 -0.000028987099 -737.860533770166 -0.000000243090 -737.860533805132 -0.000000034966 -737.860534005536 -0.000000200404 -737.860534030791 -0.000000025255 -737.860534031430 -0.000000000639 -737.860534031466 -0.000000000036 -737.860534031481 -0.000000000015 -737.860534031 17 7.346030421498e+02 -4.200433149133e+03 1.486307279918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 402653184 MDV= 73478879 LenX= 73478879 LenY= 73427362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39697536e-01 5.04890679e-01 -4.87558706e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000012165 0.011838110 -0.013034191 -0.003382820 -0.045733575 0.051905142 -0.003653508 -0.000499896 0.008152789 -0.001533038 -0.000855401 -0.005575021 0.001444877 -0.004007970 -0.002222887 0.001097672 0.007758150 -0.003678390 0.006609536 -0.002543100 0.005335999 0.006196632 0.001559521 -0.001832296 0.004061338 -0.008398814 0.000184288 0.007107677 0.004722829 -0.002455271 0.007541561 0.034137059 -0.042469880 0.002398717 0.003741513 -0.001381740 -0.004638556 0.010567293 -0.003654186 -0.004011984 0.007665796 -0.005978152 -0.001977018 -0.011111595 0.003084056 -0.003812058 0.000769496 0.000598431 0.000690538 0.002822063 0.001631809 -0.000302600 0.001515390 0.002279355 -0.000692760 0.000659639 -0.001798064 0.000359837 -0.000026313 0.003262516 -0.000959516 0.002704415 0.000979258 -0.001169127 -0.001907368 -0.000034940 -0.000059959 -0.002225709 -0.000735847 0.000423688 0.001635361 -0.000668748 0.001519766 -0.000279598 0.000908834 -0.000896071 -0.000515864 -0.002075517 -0.001387301 0.000698779 0.001698038 0.001593762 0.000285326 -0.000754288 -0.000313514 0.001096069 -0.002254447 0.000575891 0.002022592 -0.000472161 0.000418734 -0.000976010 0.002782770 -0.003686188 -0.005249911 0.003203153 -0.002172384 -0.001149127 -0.005546954 -0.002042916 -0.003158107 0.003452883 -0.001517682 -0.002647998 -0.000240651 0.002436342 -0.005046624 0.002857273 -0.005502868 0.000105543 0.001113573 0.001259430 -0.002232268 0.002094045 0.000735325 0.003996821 -0.005162622 -0.004561543 0.002977656 0.004104452 -0.003267432 -0.002148272 -0.006569428 0.003372689 -0.005250853 0.003436434 -0.005060056 0.002576989 0.004122796 0.001829444 -0.004755773 0.003262055 0.004939608 0.004863733 -0.001854268 0.051905142 0.008476882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.870643165687 -737.870657229594 -0.000014063907 -737.870657218288 0.000000011306 -737.870657254734 -0.000000036446 -737.870657255572 -0.000000000838 -737.870657256237 -0.000000000665 -737.870657256308 -0.000000000071 -737.870657256299 0.000000000009 -737.870657256 8 7.339172545915e+02 -4.160836811958e+03 1.466946885599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 402653184 MDV= 73478879 LenX= 73478879 LenY= 73427362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793409 -18.750684 -10.018730 -9.953631 -9.906240 -9.904866 -9.893413 -9.892398 -9.887721 -9.885572 -9.884442 -9.883441 -9.883388 -9.883327 -9.883082 -9.882002 -9.880855 -0.994016 -0.917809 -0.750779 -0.740006 -0.711756 -0.690233 -0.659988 -0.656111 -0.620604 -0.611578 -0.588375 -0.551021 -0.537619 -0.513173 -0.493857 -0.487546 -0.485959 -0.438920 -0.422109 -0.410211 -0.408413 -0.405303 -0.389895 -0.387195 -0.381851 -0.377198 -0.375814 -0.369190 -0.361321 -0.349399 -0.339695 -0.339053 -0.328205 -0.323230 -0.321937 -0.311651 -0.309130 -0.302441 -0.294271 -0.292422 -0.289223 -0.284540 -0.280100 -0.278590 -0.270211 -0.264805 -0.250295 -0.246537 -0.245931 -0.217803 -0.036782 0.055225 0.080290 0.092605 0.094322 0.096284 0.101686 0.104802 0.107427 0.114078 0.118517 0.119172 0.123294 0.130576 0.136578 0.139562 0.142404 0.145027 0.149754 0.154590 0.157660 0.159633 0.173438 0.176439 0.178827 0.180605 0.185558 0.190169 0.190858 0.192045 0.196081 0.202607 0.204698 0.210276 0.212724 0.215189 0.217697 0.220591 0.224093 0.231719 0.236546 0.240071 0.246737 0.253096 0.264613 0.278551 0.278647 0.285286 0.290639 0.302066 0.306421 0.310929 0.320871 0.322891 0.327815 0.335654 0.338053 0.340438 0.350953 0.358267 0.369005 0.370861 0.375316 0.381836 0.383741 0.394714 0.402843 0.417177 0.431536 0.434739 0.448037 0.449034 0.454873 0.461031 0.477013 0.480556 0.487239 0.495750 0.504334 0.510822 0.519485 0.529344 0.533754 0.539247 0.551372 0.592648 0.608560 0.615057 0.661396 0.709075 0.716072 0.739417 0.769439 0.776702 0.793081 0.848392 0.853471 0.861855 0.887301 0.899881 0.921674 0.929213 0.942408 0.955458 0.959757 0.970055 0.981423 0.998232 1.013743 1.028794 1.033445 1.040737 1.045786 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13244 0.85922 0.95185 0.91337 0.98269 1.21154 1.21000 0.18116 0.43065 0.42122 1.13253 0.85917 0.97516 0.85591 1.30378 1.03718 1.03770 0.44221 0.31642 0.29007 1.17435 0.81413 0.72265 0.55503 0.85882 0.87511 0.87379 -0.00769 0.06245 0.03340 1.17430 0.81422 0.72212 0.63618 0.87706 0.87519 0.90293 0.10820 0.14113 0.19698 1.17431 0.81420 0.72198 0.63663 0.85981 0.91531 0.87788 0.06800 0.22476 0.15508 1.17430 0.81424 0.72220 0.63098 0.85463 0.91562 0.88137 0.06321 0.19496 0.15244 1.17430 0.81424 0.72256 0.62723 0.87423 0.87611 0.90167 0.11877 0.12761 0.16510 1.17431 0.81428 0.72381 0.62058 0.89441 0.87540 0.88095 0.14867 0.12582 0.12462 1.17429 0.81419 0.72144 0.65549 0.85169 0.93300 0.87472 0.06343 0.23211 0.12266 1.17423 0.81414 0.72387 0.66159 0.85329 0.93394 0.90081 0.08135 0.23076 0.16262 1.17468 0.81388 0.80601 0.26572 0.87602 0.76152 0.78381 0.03859 0.12813 0.10841 1.17450 0.81401 0.74900 0.55320 0.67553 0.89850 0.94856 -0.00950 0.02284 0.10966 1.17430 0.81417 0.72393 0.65393 0.89138 0.87642 0.89396 0.12358 0.13669 0.15386 1.17437 0.81421 0.72481 0.55184 0.85867 0.88147 0.85615 0.06088 0.09309 0.03608 1.17423 0.81429 0.72591 0.69742 0.92574 0.88593 0.90791 0.23146 0.17151 0.20466 1.17426 0.81434 0.72491 0.69190 0.89537 0.89041 0.91546 0.19270 0.17717 0.23251 1.17427 0.81434 0.72515 0.69106 0.91118 0.91291 0.87683 0.21267 0.22663 0.15321 0.51521 0.29965 0.51772 0.27187 0.51260 0.29931 0.51273 0.29673 0.51500 0.28454 0.51332 0.29735 0.51507 0.28851 0.51509 0.28855 0.51355 0.29478 0.51331 0.29905 0.51538 0.28636 0.51080 0.25538 0.51275 0.28236 0.50580 0.26221 0.51073 0.23454 0.51404 0.25848 0.51032 0.26750 0.51448 0.27893 0.51742 0.28265 0.51025 0.25355 0.50930 0.24188 0.50872 0.26793 0.51096 0.27576 0.51147 0.27639 0.51181 0.27403 0.51075 0.27672 0.51128 0.27660 0.51133 0.27322 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.294136 -0.250118 0.037966 -0.448312 -0.447951 -0.403958 -0.401829 -0.382842 -0.443019 -0.536607 0.243231 0.063692 -0.442214 -0.051553 -0.739073 -0.709046 -0.698224 0.185144 0.210412 0.188086 0.190543 0.200460 0.189323 0.196421 0.196362 0.191670 0.187645 0.198258 0.233820 0.204890 0.231996 0.254728 0.227479 0.222183 0.206588 0.199923 0.236206 0.248821 0.223348 0.213275 0.212140 0.214159 0.212531 0.212129 0.215452 0.00000 -2.34384144e-01 4.87714422e-01 -4.91066672e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5957 1.2396 -1.2482 1.8573 -95.4841 -108.9004 -108.9799 -1.9719 0.5341 4.2330 8.9707 -4.4456 -4.5251 -1.9719 0.5341 4.2330 -64.8135 -10.1173 17.8830 -5.1112 -1.6793 6.5184 -4.5883 -4.4495 1.3531 -2.4330 -10508.0795 -810.9979 -678.4991 -6.3137 219.8816 36.2515 -5.7669 235.9489 -6.1251 -1906.2128 -1875.2830 -250.0646 16.9687 79.8520 10.7437 0 -737.8706573 3.346E-9 9.285E-6 6.6694904,-3.3052239,-3.3642665,-1.4660678,0.3971163,3.1470972 C01 [X(C15H28O2)] -0.2343841 0.4877144 -0.4910667 @ 0.000022778 -0.000006354 -0.000000506 -0.000008622 0.000002927 0.000020238 -0.000017213 0.000006861 -0.000014752 0.000005179 0.000005436 0.000003557 0.000008053 0.000010337 0.000004642 -0.000003155 -0.000000409 -0.000000514 -0.000003860 -0.000001294 0.000000082 0.000006257 0.000007790 0.000000122 0.000003518 0.000016165 -0.000009829 -0.000031252 -0.000014049 0.000027689 0.000051255 0.000000774 -0.000019598 -0.000024208 0.000008792 0.000014798 -0.000003187 -0.000000787 -0.000003632 0.000006235 -0.000006813 -0.000003870 0.000004656 -0.000017369 -0.000006191 -0.000001921 -0.000015238 -0.000003062 0.000007281 0.000012255 0.000012425 0.000005383 -0.000001588 0.000004663 0.000010363 -0.000001419 -0.000000165 -0.000001307 0.000003167 -0.000006684 -0.000001572 0.000004403 -0.000000974 0.000000510 0.000006795 0.000003500 -0.000001133 0.000000855 0.000001956 -0.000002399 -0.000001928 -0.000002279 -0.000001555 0.000006205 0.000000921 0.000002756 0.000005823 0.000002874 -0.000000016 0.000006051 -0.000005089 -0.000004816 0.000003812 0.000000825 0.000004290 0.000003636 0.000005225 -0.000003985 -0.000005671 0.000005648 -0.000000768 0.000002434 -0.000008766 0.000004920 -0.000004596 0.000003703 -0.000002574 -0.000007447 -0.000006163 -0.000001533 -0.000008656 -0.000018713 -0.000001326 -0.000004326 0.000001193 -0.000012119 -0.000001423 0.000001114 -0.000006555 -0.000004800 0.000002081 -0.000001133 0.000007137 0.000005437 -0.000001736 -0.000004205 0.000010332 0.000007336 -0.000005073 -0.000002988 0.000005828 -0.000002894 0.000005495 -0.000004240 0.000001007 -0.000008442 -0.000000709 -0.000002180 -0.000009250 -0.000003562 0.000003298 -0.000006695 -0.000010139 -0.000007441 -0.000000358 212.15929999999992 AuxInfo=1/0/N:16,17,15,8,6,7,4,5,9,10,13,14,12,3,11,2,1/E:(1,2)(5,6)(7,8)/CRV:15.3,16.1/rA:45OO1CCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s13;s12;s14;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000251242 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,15,8,6,7,4,5,9,10,13,14,12,3,11,2,1/E:(1,2)(5,6)(7,8)/CRV:15.3,16.1/rA:45OO1CCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s13;s12;s14;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32499.inp" -scrdir="/scratch/" chk=000251242-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 000251242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000332 0.000070 0.067029 0.025732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.578537e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.1020281431 226 520 226 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,15,8,6,7,4,5,9,10,13,14,12,3,11,2,1/E:(1,2)(5,6)(7,8)/CRV:15.3,16.1/rA:45OO1CCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s13;s12;s14;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335321 0.000000 4.975876 4.418269 0.000000 5.310717 5.370422 1.551933 0.000000 6.249799 5.275126 1.551804 2.543831 0.000000 6.781961 6.807651 2.572675 1.548014 2.976999 0.000000 7.540974 6.732034 2.574371 2.982491 1.546832 2.549058 0.000000 7.757444 7.383663 3.012762 2.558041 2.553410 1.546949 1.546909 0.000000 3.717398 2.947977 1.548389 2.582406 2.544714 3.958531 3.934713 4.442210 0.000000 2.401641 2.476981 2.593544 3.138046 3.945975 4.575851 5.164593 5.454155 1.544753 0.000000 1.397604 1.254710 3.933901 4.599907 5.077903 6.072327 6.442308 6.861760 2.551802 1.521489 0.000000 1.514774 2.791173 6.360622 6.791211 7.532956 8.278112 8.897270 9.199706 4.991940 3.815828 2.483992 0.000000 2.437766 4.196307 7.308783 7.459235 8.533959 8.934639 9.850953 9.952076 6.012836 4.792613 3.696499 1.543725 0.000000 3.775322 5.052388 8.485063 8.679336 9.579076 10.190200 10.967788 11.106294 7.095799 6.054885 4.836157 2.622331 1.558933 0.000000 2.463801 3.298071 6.959761 7.530034 8.164123 8.929430 9.470198 9.887268 5.689923 4.443372 3.177594 1.535244 2.596084 3.561297 0.000000 4.596196 5.490662 9.392486 9.768863 10.452753 11.284320 11.881746 12.168559 7.950449 6.910787 5.532629 3.149490 2.595156 1.548437 3.495301 0.000000 4.115135 4.919596 8.237612 8.464013 9.144040 9.997411 10.580417 10.744668 6.800787 6.052010 4.864970 3.216464 2.576912 1.548751 4.451415 2.551090 0.000000 5.167921 4.618338 1.114232 2.168595 2.167290 2.814464 2.814079 3.382187 2.170035 2.801452 4.139472 6.541813 7.580089 8.853026 6.904323 9.656023 8.770319 0.000000 4.742359 5.234794 2.197796 1.107584 3.510726 2.183808 3.987587 3.512767 2.837888 2.799613 4.270515 6.254286 6.819379 8.132012 6.945019 9.238883 8.086207 2.503765 0.000000 5.400388 5.494105 2.178006 1.111439 2.822910 2.183939 3.396598 2.839961 2.791638 3.456975 4.753705 6.822378 7.362241 8.453567 7.756747 9.634975 8.076845 3.083775 1.780713 0.000000 6.364844 5.402118 2.179141 2.822070 1.111111 3.387802 2.180326 2.830914 2.759261 4.234973 5.239898 7.593910 8.494519 9.414800 8.402137 10.359520 8.818927 3.083668 3.836498 2.646218 0.000000 6.394599 5.047662 2.189326 3.506127 1.108332 3.985050 2.191780 3.515386 2.762688 4.186213 5.098274 7.554379 8.699243 9.692910 8.063740 10.425490 9.251283 2.496513 4.356257 3.830796 1.779880 0.000000 6.958028 6.990386 2.852725 2.180706 3.389366 1.110212 2.826935 2.178559 4.289153 4.737082 6.250881 8.454655 9.185390 10.527828 8.926008 11.539457 10.471934 2.640385 2.495527 3.096091 4.070579 4.219771 0.000000 7.233163 7.540177 3.528951 2.190272 3.982908 1.107676 3.512575 2.193016 4.765577 5.212693 6.695746 8.737165 9.224958 10.475920 9.460459 11.661577 10.299174 3.822800 2.516753 2.505461 4.214819 5.033582 1.779747 0.000000 8.419454 7.421917 3.530101 3.987698 2.189484 3.512163 1.107603 2.192445 4.730364 6.079895 7.261729 9.720945 10.700603 11.740439 10.319633 12.634043 11.249134 3.822200 5.035949 4.223108 2.501089 2.528055 3.837788 4.358422 0.000000 7.729824 6.914889 2.856031 3.395703 2.181622 2.829253 1.110073 2.179679 4.267644 5.331455 6.626469 9.086945 10.115013 11.313074 9.489690 12.148743 11.053124 2.641935 4.222319 4.079213 3.094623 2.506441 2.654196 3.839587 1.779702 0.000000 7.905908 7.547654 3.419465 2.837018 2.831969 2.179851 2.180010 1.110103 4.627803 5.718237 7.044983 9.311685 9.973032 11.024516 10.147883 12.154644 10.532219 4.065338 3.839970 2.667360 2.656688 3.840177 3.091688 2.504323 2.502945 3.092497 0.000000 8.767128 8.425982 4.018911 3.519075 3.515803 2.192616 2.193276 1.107550 5.498756 6.455228 7.892525 10.227067 10.969630 12.157015 10.863671 13.223190 11.826724 4.207491 4.352970 3.849591 3.841533 4.359620 2.500990 2.536239 2.537644 2.502323 1.781050 0.000000 4.032557 2.592621 2.183761 3.530642 2.724929 4.750900 4.186010 5.018984 1.106927 2.163804 2.675523 5.096963 6.309111 7.301323 5.631717 7.973035 6.978532 2.525267 3.856435 3.786660 3.020277 2.477456 4.974377 5.661707 4.838466 4.415929 5.254718 6.036768 0.000000 3.905292 3.207973 2.181703 2.829067 2.800562 4.249628 4.231985 4.595072 1.109396 2.179360 2.876513 5.088808 5.950295 6.871846 6.034631 7.834560 6.362650 3.089187 3.194942 2.581630 2.553345 3.135604 4.821356 4.925415 4.897444 4.806323 4.509942 5.698481 1.773499 0.000000 2.870523 2.977703 2.760773 3.367381 4.185033 4.586421 5.217057 5.559817 2.181220 1.110651 2.129881 4.224769 5.273235 6.644901 4.491277 7.374153 6.840913 2.509315 2.909340 3.985409 4.726120 4.351908 4.481167 5.273296 6.194552 5.150927 6.023740 6.460615 2.581328 3.092282 0.000000 2.436332 3.294738 2.956968 2.923642 4.384696 4.378528 5.465722 5.443590 2.215792 1.102945 2.144333 3.940939 4.580780 5.892296 4.747060 6.935440 5.925052 3.290462 2.320891 3.102322 4.556267 4.854206 4.636628 4.797829 6.426888 5.714456 5.621710 6.423915 3.098545 2.513597 1.772549 0.000000 2.110027 2.415667 6.407121 6.983632 7.402456 8.505501 8.852734 9.267481 4.923374 4.031839 2.559324 1.105798 2.205764 2.709329 2.177916 3.102135 2.822370 6.687583 6.607468 6.923621 7.367276 7.329525 8.760226 9.030357 9.582556 9.112407 9.308383 10.330946 4.873839 4.887485 4.591509 4.311984 0.000000 2.371284 4.342655 6.840362 6.800814 8.076793 8.259122 9.339798 9.300343 5.632263 4.455132 3.625212 2.154917 1.106466 2.175572 3.420445 3.528550 2.742387 7.211056 6.147134 6.611064 7.969828 8.370203 8.590448 8.456638 10.198224 9.675531 9.255778 10.308591 6.101209 5.463298 5.051646 4.025105 2.742824 0.000000 2.965329 4.907994 7.850698 7.934340 9.173256 9.343876 10.417848 10.470533 6.657423 5.296119 4.315022 2.175821 1.108112 2.190590 2.630473 2.878907 3.518429 8.003042 7.179690 7.938848 9.227692 9.358377 9.496240 9.591538 11.325206 10.597026 10.568557 11.443967 6.982574 6.720780 5.587664 5.031489 3.065656 1.777787 0.000000 4.515930 6.043357 9.188272 9.223344 10.329969 10.699484 11.668481 11.683577 7.869903 6.779104 5.690625 3.523332 2.143984 1.110586 4.397173 2.157195 2.157136 9.574378 8.609108 8.956500 10.139857 10.528651 11.056314 10.882342 12.467759 12.034546 11.569633 12.713023 8.180150 7.610984 7.360023 6.464750 3.766361 2.471771 2.411291 0.000000 3.434734 4.109808 8.011505 8.601123 9.167695 10.017199 10.507437 10.953104 6.694063 5.504705 4.165963 2.178994 2.853269 3.379155 1.103856 2.853364 4.399339 7.973847 8.026407 8.784359 9.366223 9.020780 10.027501 10.542215 11.327899 10.538008 11.185948 11.941095 6.573604 6.973944 5.585717 5.798031 2.572010 3.873810 2.790911 4.189954 0.000000 2.743747 2.791814 6.549421 7.319915 7.661253 8.678433 8.967504 9.535919 5.299446 4.202935 2.951979 2.186610 3.544221 4.460178 1.103382 4.319613 5.123810 6.408125 6.839012 7.630879 7.976420 7.435870 8.618082 9.320092 9.776041 8.922038 9.858107 10.499160 5.058597 5.762530 4.139275 4.748484 2.478902 4.260994 3.702241 5.382508 1.788687 0.000000 2.683693 3.974414 7.062825 7.492589 8.387983 8.812170 9.585350 9.897682 5.953297 4.552041 3.563194 2.179476 2.861400 4.057578 1.104843 4.113018 5.132528 6.905118 6.780022 7.808957 8.708886 8.371639 8.720513 9.277469 10.506143 9.533038 10.226824 10.820755 6.022770 6.396592 4.415315 4.716985 3.092345 3.556941 2.506215 4.692103 1.788799 1.797853 0.000000 5.612268 6.394515 10.318298 10.682122 11.318295 12.209991 12.770727 13.052833 8.851825 7.888771 6.505895 4.194745 3.546683 2.195720 4.580370 1.105829 2.805624 10.637855 10.185359 10.476413 11.154569 11.283926 12.515892 12.567101 13.484780 13.086472 12.978521 14.120806 8.859643 8.649816 8.409912 7.894791 4.013780 4.353547 3.838435 2.474962 3.873904 5.355118 5.206808 0.000000 4.839377 5.938503 9.768200 10.116622 10.923156 11.593743 12.304294 12.570234 8.388120 7.211688 5.882999 3.409984 2.816763 2.208462 3.359821 1.106338 3.523407 9.925523 9.495830 10.078026 10.923512 10.903155 11.759722 11.955726 13.112589 12.489806 12.633927 13.594775 8.429678 8.391855 7.530690 7.216059 3.653616 3.832679 2.661551 2.533755 2.573485 4.274095 3.747114 1.787920 0.000000 4.406071 4.846391 9.001406 9.544344 9.979440 11.064864 11.442213 11.861335 7.518326 6.580226 5.111341 2.915051 2.933626 2.208298 3.110314 1.106596 2.810715 9.234707 9.096864 9.453754 9.915142 9.846696 11.295873 11.539353 12.150844 11.681703 11.878665 12.924264 7.399586 7.448037 7.023366 6.776965 2.598872 3.906533 3.370397 3.094855 2.427307 3.707280 3.954151 1.781685 1.790813 0.000000 5.212224 5.876539 9.251638 9.482193 10.087466 11.011858 11.538174 11.710207 7.804265 7.126741 5.923408 4.232899 3.537783 2.199151 5.340667 2.783211 1.105922 9.816639 9.137857 9.040149 9.702415 10.170817 11.521974 11.298419 12.161352 12.047112 11.444414 12.797435 7.940308 7.307383 7.929608 7.008120 3.772241 3.748431 4.356616 2.500250 5.118432 6.009394 6.049032 2.582187 3.809485 3.122825 0.000000 3.838555 4.130127 7.696598 8.103538 8.504353 9.649778 9.989308 10.293323 6.198682 5.589794 4.309232 2.958114 2.890056 2.210952 4.164464 2.843030 1.106302 8.222963 7.828093 7.750260 8.189698 8.507776 10.111741 10.058080 10.607810 10.450292 10.103857 11.390437 6.234920 5.775307 6.393620 5.648864 2.220446 3.151412 3.924463 3.097234 4.172436 4.624658 5.010559 3.208169 3.857127 2.653253 1.782016 0.000000 4.072970 5.059763 7.825442 7.885997 8.726814 9.391104 10.109123 10.143553 6.473918 5.785543 4.815404 3.554776 2.807218 2.205098 4.968613 3.520330 1.105976 8.447079 7.517276 7.401906 8.330127 8.952706 9.941151 9.607497 10.779664 10.649985 9.861009 11.213197 6.801875 5.927158 6.659899 5.500191 3.284923 2.513466 3.767972 2.508170 5.114943 5.637308 5.529954 3.808895 4.382808 3.843018 1.788762 1.786615 0.000000 C15H28O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,15,8,6,7,4,5,9,10,13,14,12,3,11,2,1/E:(1,2)(5,6)(7,8)/CRV:15.3,16.1/rA:45OO1CCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s1s2s10;s1;s12;s13;s12;s14;s14;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1976554 0.1277353 0.1257577 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61866 LenC2= 10432 LenP2D= 32480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.72D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.376532941925 -737.548072277627 -0.171539335702 -737.679388631103 -0.131316353476 -736.507680141978 1.171708489125 -737.743665353910 -1.235985211931 -737.861619950830 -0.117954596920 -737.869287167689 -0.007667216859 -737.870222114250 -0.000934946562 -737.870301304943 -0.000079190693 -737.870564773290 -0.000263468346 -737.870563772784 0.000001000506 -737.870565338001 -0.000001565217 -737.870565489021 -0.000000151020 -737.870565538483 -0.000000049463 -737.870565541912 -0.000000003429 -737.870565542027 -0.000000000115 -737.870565542059 -0.000000000032 -737.870565542 17 7.339175363138e+02 -4.160837011691e+03 1.466946881692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023118. IVT= 174964 IEndB= 174964 NGot= 939524096 MDV= 610349407 LenX= 610349407 LenY= 610297890 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861213. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.53D+02 3.60D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 4.06D+01 2.41D+00. 135 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 6.03D-02 2.13D-02. 135 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.42D-05 3.06D-04. 54 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.29D-09 3.34D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 5.21D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 597 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.120 0.169 145.605 2.066 -3.508 146.344 266.265 -3.642 247.785 3.198 -17.907 258.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2925.400S Fri Feb 9 13:38:33 2018 -18.79342 -18.75068 -10.01873 -9.95365 -9.90623 -9.90487 -9.89342 -9.89240 -9.88772 -9.88558 -9.88444 -9.88344 -9.88338 -9.88333 -9.88307 -9.88200 -9.88085 -0.99402 -0.91781 -0.75078 -0.74000 -0.71175 -0.69024 -0.65999 -0.65611 -0.62061 -0.61158 -0.58838 -0.55102 -0.53762 -0.51317 -0.49386 -0.48755 -0.48596 -0.43892 -0.42211 -0.41021 -0.40841 -0.40529 -0.38989 -0.38720 -0.38185 -0.37720 -0.37581 -0.36919 -0.36132 -0.34940 -0.33969 -0.33905 -0.32821 -0.32323 -0.32194 -0.31165 -0.30913 -0.30244 -0.29427 -0.29242 -0.28922 -0.28454 -0.28010 -0.27859 -0.27021 -0.26481 -0.25030 -0.24654 -0.24593 -0.21780 -0.03678 0.05521 0.08029 0.09260 0.09432 0.09627 0.10169 0.10480 0.10742 0.11408 0.11852 0.11917 0.12329 0.13057 0.13657 0.13956 0.14241 0.14503 0.14976 0.15459 0.15766 0.15963 0.17344 0.17643 0.17883 0.18061 0.18556 0.19017 0.19086 0.19204 0.19608 0.20261 0.20470 0.21027 0.21272 0.21519 0.21770 0.22060 0.22409 0.23171 0.23655 0.24007 0.24674 0.25309 0.26460 0.27855 0.27865 0.28528 0.29064 0.30206 0.30642 0.31094 0.32086 0.32289 0.32781 0.33565 0.33806 0.34043 0.35095 0.35828 0.36900 0.37087 0.37532 0.38184 0.38374 0.39472 0.40285 0.41722 0.43155 0.43478 0.44804 0.44904 0.45488 0.46103 0.47702 0.48056 0.48724 0.49575 0.50432 0.51081 0.51947 0.52934 0.53375 0.53925 0.55136 0.59264 0.60854 0.61505 0.66139 0.70908 0.71608 0.73942 0.76945 0.77672 0.79310 0.84840 0.85348 0.86187 0.88730 0.89988 0.92168 0.92922 0.94241 0.95547 0.95976 0.97006 0.98142 0.99822 1.01374 1.02881 1.03345 1.04074 1.04580 1.05255 1.06335 1.09289 1.11401 1.11639 1.11971 1.12736 1.13933 1.14743 1.15620 1.16471 1.17373 1.17998 1.18754 1.19657 1.20296 1.21699 1.24088 1.27171 1.29259 1.29843 1.33636 1.37946 1.39516 1.42501 1.44931 1.53401 1.68555 1.77070 22.41095 22.47306 22.49078 22.54960 22.58384 22.61081 22.62720 22.63891 22.64330 22.65660 22.67675 22.68029 22.68383 22.69814 22.70306 41.53147 41.56202 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.294107 -0.250157 0.037818 -0.448242 -0.447886 -0.403829 -0.401789 -0.382953 -0.442963 -0.536619 0.243322 0.063339 -0.442208 -0.051236 -0.739070 -0.709033 -0.698296 0.185188 0.210416 0.188064 0.190515 0.200440 0.189287 0.196396 0.196371 0.191648 0.187663 0.198262 0.233817 0.204887 0.232015 0.254723 0.227564 0.222193 0.206616 0.199849 0.236207 0.248835 0.223370 0.213263 0.212104 0.214128 0.212532 0.212119 0.215435 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.294107 -0.250157 0.223006 -0.049761 -0.056931 -0.018146 -0.013770 0.002972 -0.004259 -0.049880 0.243322 0.290903 -0.013399 0.148613 -0.030658 -0.069538 -0.058210 0.00000 -2.16569294e-01 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