Gaussian 09 GINC-KIMIK2124 CBGUSER 000073952 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.16879999999986 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,19,20,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:11.3,12.3,15.3,16.3,17.1,18.1/rA:44OOO1O1CCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s1s3;s2s4;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13859.inp" -scrdir="/scratch/" chk=000073952.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000073952 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 5 17 6 18 17 18 7 8 21 9 10 22 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 15 33 34 16 35 36 16 37 38 39 40 41 42 19 20 20 43 44 1.4236 1.3638 1.4235 1.3604 1.2208 1.2207 1.5279 1.5281 1.0987 1.5279 1.5282 1.0988 1.5252 1.0967 1.0977 1.5252 1.0981 1.095 1.5253 1.0967 1.0978 1.5252 1.0982 1.095 1.527 1.0969 1.0958 1.527 1.0958 1.097 1.5269 1.097 1.0958 1.527 1.0958 1.097 1.0958 1.097 1.0957 1.097 1.4797 1.4798 1.338 1.0847 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 1 1 1 7 7 8 2 2 2 9 9 10 5 5 5 11 11 23 5 5 5 12 12 25 6 6 6 13 13 27 6 6 6 14 14 29 7 7 7 15 15 31 8 8 8 15 15 33 9 9 9 16 16 35 10 10 10 16 16 37 11 11 11 12 12 39 13 13 13 14 14 41 1 1 3 2 2 4 17 17 20 18 18 19 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 18 7 8 21 8 21 21 9 10 22 10 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 16 37 38 37 38 38 12 39 40 39 40 40 14 41 42 41 42 42 3 19 19 4 20 20 20 43 43 19 44 44 115.7439 115.4226 109.6144 109.6137 108.3763 111.6128 107.9728 109.5809 109.6149 109.6109 108.4079 111.6103 107.9392 109.5886 111.5876 109.7584 109.612 110.1195 109.9132 105.68 111.5925 109.5441 111.819 109.7429 108.3333 105.6241 111.5879 109.7623 109.6129 110.1206 109.9111 105.6758 111.5948 109.5426 111.8832 109.7302 108.2902 105.6131 111.5872 109.429 109.6834 109.4102 109.6626 106.9554 111.5838 109.7095 109.4427 109.6006 109.4258 106.9659 111.5961 109.4248 109.6806 109.4094 109.6682 106.9479 111.5928 109.7131 109.4348 109.5997 109.4278 106.9596 111.7464 109.6508 109.3614 109.6489 109.3615 106.9512 111.7423 109.6551 109.3552 109.6559 109.3609 106.9508 126.6577 107.919 125.4232 126.9561 107.6141 125.4298 119.3651 118.1746 122.4604 119.3446 118.2271 122.4283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 5 5 18 18 18 6 6 1 1 1 8 8 8 21 21 21 1 1 1 7 7 7 21 21 21 2 2 2 10 10 10 22 22 22 2 2 2 9 9 9 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 1 1 3 3 2 2 4 4 17 17 43 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 17 17 6 6 6 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 7 8 21 3 19 9 10 22 4 20 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 16 37 38 16 37 38 16 37 38 12 39 40 12 39 40 12 39 40 11 39 40 11 39 40 11 39 40 14 41 42 14 41 42 14 41 42 13 41 42 13 41 42 13 41 42 20 43 20 43 19 44 19 44 18 44 18 44 -178.5949 58.5784 -60.9779 30.0068 -150.0636 -178.5945 58.5834 -60.9994 30.009 -150.0544 -176.025 61.6177 -54.0308 -54.391 -176.7483 67.6032 66.1061 -56.2512 -171.8996 176.0253 54.2896 -62.4518 54.3909 -67.3447 175.9138 -65.1602 173.1042 56.3627 -176.014 61.6245 -54.0215 -54.3848 -176.7463 67.6076 66.0984 -56.2631 -171.9092 176.0164 54.2963 -62.4692 54.385 -67.3351 175.8994 -65.1276 173.1523 56.3869 54.2843 -66.95 176.0103 176.434 55.1997 -61.84 -67.5361 171.2295 54.1899 -54.2769 -175.9403 66.9843 67.3437 -54.3197 -171.3951 -177.7982 60.5384 -56.537 54.2823 -66.954 176.0195 176.4379 55.2015 -61.825 -67.538 171.2256 54.1991 -54.2717 -175.9424 66.9924 67.3399 -54.3308 -171.396 -177.8455 60.4838 -56.5814 -54.2739 -176.0662 66.9573 66.9714 -54.821 -171.7974 -176.012 62.1957 -54.7808 54.2692 176.0626 -66.9619 175.9956 -62.2109 54.7645 -67.0018 54.7917 171.7671 -54.2639 -176.0654 66.9597 66.9814 -54.8201 -171.795 -176.0082 62.1902 -54.7847 54.2584 176.0595 -66.9619 175.9946 -62.2043 54.7743 -67.0099 54.7912 171.7699 -179.8782 0.1216 0.0525 -179.9477 -179.9138 0.107 0.024 -179.9552 179.9778 -0.044 -0.022 179.9562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 11116 LenP2D= 34506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.72D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00546 0.00598 0.00601 0.00612 0.00618 0.00706 0.00726 0.01034 0.01381 0.01976 0.01981 0.02001 0.02012 0.02020 0.02107 0.02193 0.02686 0.03294 0.03790 0.03810 0.04043 0.04060 0.04121 0.04133 0.04454 0.04495 0.04778 0.04793 0.04861 0.04876 0.04889 0.04924 0.05545 0.05556 0.05616 0.05625 0.05836 0.05981 0.06040 0.06049 0.06061 0.06147 0.07450 0.07462 0.07857 0.07867 0.07912 0.07928 0.08118 0.08131 0.08153 0.08158 0.08166 0.08253 0.08332 0.08360 0.08626 0.08783 0.11964 0.12000 0.12025 0.12055 0.13372 0.14124 0.15926 0.15940 0.15999 0.16111 0.17234 0.17305 0.21420 0.21590 0.21961 0.22002 0.22730 0.24858 0.24999 0.25003 0.25019 0.26863 0.28025 0.28068 0.28129 0.28140 0.28515 0.28640 0.29653 0.29663 0.29755 0.29869 0.29937 0.30334 0.33740 0.33791 0.33824 0.33888 0.33894 0.33933 0.33978 0.34011 0.34012 0.34019 0.34022 0.34047 0.34050 0.34094 0.34102 0.34148 0.34150 0.34153 0.34159 0.34210 0.34244 0.34370 0.34609 0.34749 0.35431 0.35525 0.41918 0.42628 0.52422 0.53723 0.58868 0.89562 0.95066 RFO step: Lambda=-1.07823794D-08. 1 2 0.00116181 0.00000054 0.00000028 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 2.84336 2.63693 2.84338 2.63691 2.37670 2.37671 2.89872 2.90907 2.09390 2.89871 2.90907 2.09390 2.92904 2.08922 2.09310 2.92973 2.09386 2.08766 2.92905 2.08922 2.09310 2.92973 2.09386 2.08766 2.92542 2.09690 2.09073 2.92509 2.09063 2.09655 2.92542 2.09690 2.09073 2.92509 2.09063 2.09655 2.09179 2.09675 2.09179 2.09675 2.80781 2.80781 2.57199 2.06961 2.06961 2.04174 2.04175 1.85382 1.91783 1.87257 1.96146 1.94259 1.91267 1.85380 1.91784 1.87257 1.96146 1.94259 1.91267 1.92197 1.91761 1.89838 1.93519 1.91562 1.87414 1.91758 1.89701 1.91793 1.91627 1.93049 1.88396 1.92198 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0.00023 0.00025 0.00035 0.00018 0.00029 0.00020 0.00031 0.00010 -0.00001 -0.00001 -0.00012 0.00013 -0.00003 0.00012 -0.00002 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00009 0.00002 -0.00002 0.00001 0.00003 0.00005 -0.00009 0.00001 -0.00002 0.00001 0.00004 0.00005 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00004 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00073 -0.00069 -0.00075 0.00010 0.00031 -0.00072 -0.00068 -0.00074 0.00015 0.00021 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 -0.00004 0.00005 0.00006 0.00006 -0.00008 -0.00004 -0.00010 0.00002 0.00006 0.00000 -0.00007 -0.00003 -0.00008 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 0.00005 0.00005 0.00006 -0.00008 -0.00004 -0.00010 0.00003 0.00007 0.00001 -0.00007 -0.00003 -0.00009 0.00005 0.00005 0.00004 0.00006 0.00005 0.00004 0.00004 0.00003 0.00002 0.00000 -0.00004 -0.00001 -0.00002 -0.00006 -0.00003 -0.00002 -0.00006 -0.00003 0.00005 0.00004 0.00003 0.00006 0.00005 0.00004 0.00003 0.00003 0.00002 -0.00001 -0.00004 -0.00001 -0.00002 -0.00006 -0.00003 -0.00003 -0.00006 -0.00003 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00004 0.00004 0.00002 0.00004 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00004 0.00004 0.00002 0.00004 -0.00031 -0.00018 -0.00009 0.00004 -0.00023 -0.00009 -0.00016 -0.00003 0.00013 -0.00002 -0.00001 -0.00015 2.84350 2.63690 2.84350 2.63689 2.37671 2.37671 2.89865 2.90907 2.09390 2.89865 2.90907 2.09390 2.92905 2.08922 2.09311 2.92976 2.09385 2.08765 2.92905 2.08922 2.09311 2.92976 2.09385 2.08765 2.92544 2.09691 2.09071 2.92508 2.09063 2.09655 2.92544 2.09691 2.09071 2.92508 2.09063 2.09655 2.09179 2.09675 2.09179 2.09675 2.80779 2.80779 2.57198 2.06961 2.06961 2.04166 2.04167 1.85372 1.91784 1.87255 1.96146 1.94262 1.91272 1.85370 1.91784 1.87255 1.96147 1.94263 1.91272 1.92195 1.91763 1.89840 1.93519 1.91563 1.87412 1.91756 1.89702 1.91797 1.91625 1.93047 1.88399 1.92196 1.91762 1.89840 1.93518 1.91563 1.87411 1.91756 1.89703 1.91797 1.91625 1.93046 1.88399 1.94396 1.91032 1.91133 1.90697 1.92726 1.86214 1.94402 1.91149 1.90712 1.92867 1.90810 1.86256 1.94396 1.91032 1.91133 1.90697 1.92727 1.86213 1.94402 1.91148 1.90712 1.92867 1.90810 1.86255 1.94099 1.92138 1.90688 1.92177 1.90602 1.86513 1.94098 1.92138 1.90688 1.92177 1.90602 1.86514 2.16660 1.91423 2.20228 2.16660 1.91422 2.20228 2.11590 2.05642 2.11081 2.11591 2.05642 2.11080 -2.69155 1.46593 -0.61238 -0.00983 3.11892 -2.69181 1.46567 -0.61264 -0.00978 3.11899 -3.09419 1.05254 -0.99432 -0.99656 -3.13302 1.10331 1.15639 -0.98007 -3.02692 3.05784 0.96073 -1.09743 0.99775 -1.09937 3.12566 -1.17184 3.01423 0.95607 -3.09414 1.05258 -0.99426 -0.99652 -3.13299 1.10336 1.15644 -0.98003 -3.02687 3.05780 0.96068 -1.09748 0.99772 -1.09940 3.12563 -1.17188 3.01419 0.95603 0.96600 -1.14462 3.10286 3.09207 0.98145 -1.05425 -1.12345 3.04912 1.01342 -0.96961 -3.10839 1.14033 1.11579 -1.02299 -3.05745 -3.09006 1.05434 -0.98012 0.96598 -1.14465 3.10284 3.09205 0.98142 -1.05427 -1.12347 3.04909 1.01339 -0.96962 -3.10840 1.14032 1.11579 -1.02299 -3.05745 -3.09007 1.05434 -0.98012 -0.95929 -3.09411 1.14596 1.15329 -0.98153 -3.02464 -3.08695 1.06141 -0.98170 0.96299 3.09759 -1.14276 3.09186 -1.05672 0.98610 -1.14637 0.98823 3.03106 -0.95929 -3.09411 1.14595 1.15330 -0.98153 -3.02464 -3.08695 1.06141 -0.98170 0.96302 3.09762 -1.14273 3.09188 -1.05671 0.98613 -1.14635 0.98825 3.03108 -3.12473 0.00546 0.00370 3.13389 -3.12482 0.00538 0.00363 3.13383 3.12000 -0.00984 -0.00983 -3.13967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.003894 0.001162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.558699e-09 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 5 17 6 18 17 18 7 8 21 9 10 22 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 15 33 34 16 35 36 16 37 38 39 40 41 42 19 20 20 43 44 1.5046 1.3954 1.5047 1.3954 1.2577 1.2577 1.5339 1.5394 1.108 1.5339 1.5394 1.108 1.55 1.1056 1.1076 1.5503 1.108 1.1047 1.55 1.1056 1.1076 1.5503 1.108 1.1047 1.5481 1.1096 1.1064 1.5479 1.1063 1.1094 1.5481 1.1096 1.1064 1.5479 1.1063 1.1094 1.1069 1.1096 1.1069 1.1096 1.4858 1.4858 1.361 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 1 1 1 7 7 8 2 2 2 9 9 10 5 5 5 11 11 23 5 5 5 12 12 25 6 6 6 13 13 27 6 6 6 14 14 29 7 7 7 15 15 31 8 8 8 15 15 33 9 9 9 16 16 35 10 10 10 16 16 37 11 11 11 12 12 39 13 13 13 14 14 41 1 1 3 2 2 4 17 17 20 18 18 19 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 18 7 8 21 8 21 21 9 10 22 10 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 16 37 38 37 38 38 12 39 40 39 40 40 14 41 42 41 42 42 3 19 19 4 20 20 20 43 43 19 44 44 116.9829 116.9836 106.2158 109.8834 107.2904 112.3831 111.3021 109.5879 106.2147 109.8839 107.2903 112.3834 111.3025 109.5879 110.1206 109.8708 108.7694 110.8783 109.7571 107.3802 109.8693 108.6909 109.8894 109.7944 110.6089 107.9431 110.1215 109.8706 108.769 110.878 109.7573 107.3799 109.8697 108.691 109.8892 109.7942 110.6087 107.9431 111.3814 109.4517 109.5128 109.2614 110.4238 106.6921 111.3836 109.5199 109.2715 110.5031 109.3257 106.7175 111.3814 109.452 109.5124 109.2616 110.4239 106.6919 111.3835 109.5198 109.2718 110.5031 109.3257 106.7173 111.2119 110.0879 109.2559 110.1075 109.2064 106.8642 111.2115 110.0879 109.2558 110.1078 109.2064 106.8645 124.1345 109.678 126.1827 124.1349 109.6779 126.1827 121.2335 117.8226 120.9405 121.2341 117.8223 120.9403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 5 5 18 18 18 6 6 1 1 1 8 8 8 21 21 21 1 1 1 7 7 7 21 21 21 2 2 2 10 10 10 22 22 22 2 2 2 9 9 9 22 22 22 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 37 37 37 38 38 38 1 1 3 3 2 2 4 4 17 17 43 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 5 5 5 17 17 6 6 6 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 7 8 21 3 19 9 10 22 4 20 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 16 37 38 16 37 38 16 37 38 12 39 40 12 39 40 12 39 40 11 39 40 11 39 40 11 39 40 14 41 42 14 41 42 14 41 42 13 41 42 13 41 42 13 41 42 20 43 20 43 19 44 19 44 18 44 18 -154.1727 84.0313 -35.044 -0.5691 178.6831 -154.1881 84.0158 -35.0597 -0.5688 178.6927 -177.2829 60.3065 -56.9699 -57.0957 -179.5063 63.2173 66.2535 -56.1571 -173.4335 175.2061 55.0479 -62.8727 57.1653 -62.9928 179.0866 -67.1375 172.7043 54.7837 -177.2808 60.3084 -56.9672 -57.0933 -179.5041 63.2202 66.2563 -56.1545 -173.4302 175.2035 55.0453 -62.8753 57.1636 -62.9946 179.0847 -67.1399 172.7019 54.7812 55.3446 -65.5846 177.7789 177.159 56.2297 -60.4067 -64.3709 174.6999 58.0634 -55.5545 -178.0955 65.3365 63.9316 -58.6094 -175.1774 -177.0461 60.413 -56.1551 55.3435 -65.586 177.7777 177.1581 56.2286 -60.4077 -64.3721 174.6983 58.062 -55.5549 -178.0958 65.3363 63.9315 -58.6094 -175.1773 -177.0464 60.4126 -56.1552 -54.9612 -177.2773 65.6608 66.0794 -56.2367 -173.2987 -176.8692 60.8147 -56.2472 55.1749 177.4796 -65.4763 177.1484 -60.5468 56.4973 -65.6844 56.6203 173.6644 -54.9616 -177.2777 65.6601 66.0794 -56.2367 -173.299 -176.8692 60.8147 -56.2476 55.1761 177.4807 -65.4746 177.1496 -60.5457 56.4989 -65.6835 56.6212 173.6658 -179.016 0.323 0.2171 179.5561 -179.0254 0.3138 0.2173 179.5565 178.7558 -0.5628 -0.5626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,19,20,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:11.3,12.3,15.3,16.3,17.1,18.1/rA:44OOO1O1CCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s1s3;s2s4;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.823447 0.000000 2.310435 4.957304 0.000000 4.964470 2.310267 5.097416 0.000000 1.423565 6.992708 2.788834 6.263372 0.000000 6.991324 1.423492 6.255222 2.784122 8.141098 0.000000 2.412747 8.182503 4.262710 7.120141 1.527911 9.278001 0.000000 2.412898 6.975896 3.089226 6.403650 1.528105 7.985592 2.527763 0.000000 8.181474 2.412707 7.112457 4.258852 9.278103 1.527925 10.512162 9.083549 0.000000 6.971358 2.412847 6.393704 3.082600 7.982826 1.528165 9.081023 7.575368 2.527787 0.000000 3.767409 9.446984 5.227961 8.497677 2.525016 10.524655 1.525240 2.952316 11.715246 10.220483 0.000000 3.767547 8.423368 4.324775 7.906928 2.525218 9.404997 2.952468 1.525201 10.452220 8.909339 2.528054 0.000000 9.444905 3.767396 8.489254 5.222245 10.523656 2.525070 11.714304 10.221575 1.525286 2.952279 12.897006 11.557869 0.000000 8.418266 3.767482 7.896702 4.316946 9.401421 2.525278 10.448971 8.908021 2.952453 1.525171 11.555953 10.183712 2.527960 0.000000 4.239748 9.433687 5.392212 8.601112 2.949171 10.404239 2.524256 2.524134 11.561052 9.905178 1.526999 1.526951 12.651218 11.158125 0.000000 9.429378 4.239823 8.591420 5.385402 10.401216 2.949362 11.558303 9.904203 2.524385 2.524253 12.649618 11.158280 1.526948 1.526964 12.243938 0.000000 1.363775 4.720514 1.220770 4.326147 2.360705 5.963353 3.675636 2.851754 7.033995 6.042875 4.880792 4.294653 8.354964 7.539414 5.134686 8.411241 0.000000 4.727497 1.360388 4.326456 1.220658 5.971724 2.353642 7.041593 6.053681 3.670040 2.844351 8.363575 7.550553 4.873992 4.286780 8.421521 5.127452 3.798737 0.000000 2.300209 3.543110 2.402825 2.848245 3.563120 4.705493 4.654891 3.878081 5.917986 4.828603 5.981217 5.398688 7.180369 6.312616 6.172925 7.260640 1.479652 2.433181 0.000000 3.549584 2.293174 2.848483 2.402894 4.713741 3.554893 5.925259 4.839307 4.647587 3.868851 7.188759 6.323546 5.973193 5.389437 7.270612 6.164200 2.433342 1.479757 1.337973 0.000000 2.054210 7.327758 2.626531 6.864091 1.098677 8.567610 2.139525 2.160444 9.588416 8.531336 2.792591 2.808755 10.909036 9.992501 3.352712 10.880187 2.633202 6.427060 4.044415 5.056093 0.000000 7.328290 2.054610 6.857306 2.621576 8.569308 1.098763 9.589958 8.535583 2.139163 2.160658 10.911530 9.997392 2.792111 2.808712 10.884576 3.352496 6.420132 2.626394 5.049231 4.037366 9.048465 0.000000 2.682468 8.444275 4.556371 7.338050 2.161093 9.600864 1.096741 3.474304 10.828620 9.558943 2.163333 3.943303 12.083930 10.960498 3.473933 12.049884 3.961324 7.289777 4.914216 6.194120 2.442587 9.838487 0.000000 2.622130 8.073163 4.740856 6.756727 2.159964 9.057345 1.097730 2.831222 10.380757 8.767271 2.161455 3.388763 11.496432 10.063279 2.831534 11.268578 3.928978 6.849798 4.597617 5.907734 3.049270 9.292140 1.748888 0.000000 2.623315 6.762891 3.647414 5.946686 2.159556 7.636539 2.828286 1.098117 8.831648 7.084596 3.384896 2.159544 9.866655 8.339145 2.827501 9.445635 3.118169 5.759659 3.754634 4.741140 3.064889 8.126209 3.824169 2.690949 0.000000 2.719000 6.367222 2.505980 6.141137 2.185848 7.386595 3.488717 1.094991 8.366707 6.995314 3.943203 2.139130 9.521931 8.342481 3.457936 9.221665 2.599577 5.609373 3.624072 4.332047 2.498855 8.042901 4.320199 3.838901 1.747157 0.000000 8.445253 2.682521 7.331885 4.553946 9.602708 2.161092 10.830176 9.563067 1.096656 3.474297 12.086217 10.965085 2.163324 3.943240 12.053884 3.473947 7.284015 3.956955 6.188719 4.908285 9.838667 2.442212 11.044959 10.748612 9.384579 8.859146 0.000000 8.071292 2.622065 6.748768 4.738000 9.056684 2.160006 10.380062 8.769119 1.097754 2.831290 11.496745 10.065948 2.161488 3.388764 11.270755 2.831698 6.842047 3.924721 5.900572 4.590799 9.289807 3.049080 10.746366 10.334909 8.602790 7.957336 1.748791 0.000000 6.757179 2.623318 5.936185 3.642667 7.632717 2.159623 8.828247 7.083592 2.828221 1.098162 9.864799 8.339678 3.384703 2.159390 9.445899 2.827448 5.748407 3.112757 4.730434 3.745931 8.120898 3.065140 9.379631 8.600075 6.665529 6.396350 3.824083 2.690896 0.000000 6.362803 2.720029 6.131817 2.499766 7.384051 2.186686 8.364403 6.995522 3.489222 1.094977 9.521117 8.344040 3.943277 2.138534 9.222889 3.457655 5.598820 2.593543 4.321551 3.615964 8.039009 2.500179 8.855274 7.955653 6.397562 6.546383 4.320896 3.839322 1.747054 0.000000 4.125628 9.796210 5.237703 9.037298 2.819818 10.954431 2.154684 3.377874 12.063007 10.744268 1.096928 2.823484 13.311723 12.129345 2.155988 13.139010 5.108669 8.788446 6.369319 7.513225 2.641491 11.386775 2.460823 3.061274 4.069451 4.192861 12.377767 11.782311 10.336945 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166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13228 0.85932 0.94323 0.90003 1.03276 1.21608 1.21657 0.16068 0.43198 0.35752 1.13228 0.85932 0.94356 0.89950 1.03461 1.21597 1.21580 0.16042 0.43122 0.35519 1.13247 0.85920 0.97440 0.83968 1.31383 1.01728 1.07153 0.44032 0.36562 0.19434 1.13247 0.85920 0.97437 0.83966 1.31389 1.01765 1.07123 0.44030 0.36559 0.19432 1.17436 0.81406 0.74539 0.52066 0.77011 0.87823 0.93280 -0.03554 0.05860 0.09998 1.17436 0.81406 0.74529 0.52129 0.77068 0.87807 0.93273 -0.03534 0.05859 0.09977 1.17423 0.81418 0.72387 0.62207 0.87203 0.92552 0.89201 0.09347 0.18687 0.15642 1.17421 0.81418 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0.03216 0.21722 0.14921 0.51903 0.25961 0.51894 0.25933 0.51756 0.26321 0.51569 0.27307 0.51523 0.27435 0.51813 0.23425 0.51759 0.26314 0.51569 0.27309 0.51521 0.27434 0.51811 0.23381 0.51832 0.27930 0.51914 0.26874 0.51889 0.27216 0.51794 0.27594 0.51830 0.27933 0.51915 0.26867 0.51889 0.27207 0.51794 0.27588 0.51970 0.27312 0.51823 0.28459 0.51973 0.27300 0.51822 0.28457 0.50999 0.19545 0.50998 0.19543 -0.0250 2.5843 -0.0029 2.5844 -92.6170 -120.4397 -128.5816 0.0061 4.9115 0.0110 21.2625 -6.5602 -14.7022 0.0061 4.9115 0.0110 -0.3972 -23.2930 -0.0227 -0.0938 7.7457 -0.0755 0.0000 2.8009 -0.0037 -5.2963 -12701.6038 -1101.0607 -651.7753 -0.0935 -24.1434 0.1039 0.0476 29.2164 0.0433 -2442.5942 -2367.9972 -298.8031 0.1412 -9.1241 -0.0639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,19,20,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:11.3,12.3,15.3,16.3,17.1,18.1/rA:44OOO1O1CCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s1s3;s2s4;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.974013 0.000000 2.344895 5.103480 0.000000 5.103508 2.344895 5.234413 0.000000 1.504644 7.292143 2.799961 6.592200 0.000000 7.292173 1.504653 6.592191 2.799983 8.670727 0.000000 2.430220 8.328641 4.211209 7.309135 1.533935 9.619730 0.000000 2.491848 7.868543 3.328114 7.269379 1.539415 9.260763 2.553656 0.000000 8.328758 2.430209 7.309168 4.211314 9.619797 1.533933 10.625063 10.249178 0.000000 7.868306 2.491864 7.269202 3.327873 9.260540 1.539415 10.248918 9.642622 2.553659 0.000000 3.820074 9.720278 5.204683 8.824682 2.528075 11.058914 1.549983 2.988928 12.008500 11.687977 0.000000 3.858264 9.327389 4.516637 8.791180 2.528970 10.746750 2.986629 1.550347 11.675384 11.159155 2.554698 0.000000 9.720418 3.820079 8.824719 5.204818 11.059006 2.528090 12.008550 11.688229 1.549986 2.988929 13.428261 13.140978 0.000000 9.327223 3.858279 8.791038 4.516506 10.746585 2.528975 11.675198 11.159176 2.986624 1.550346 13.140790 12.683703 2.554690 0.000000 4.320967 10.185183 5.517419 9.369816 2.961686 11.554900 2.559010 2.559199 12.544232 12.022315 1.548066 1.547890 13.978652 13.510965 0.000000 10.185100 4.320966 9.369702 5.517389 11.554795 2.961696 12.544107 12.022372 2.559011 2.559197 13.978500 13.510980 1.548065 1.547890 14.396735 0.000000 1.395401 4.830773 1.257697 4.422256 2.473128 6.238717 3.687549 3.217190 7.164132 6.874433 4.955119 4.613602 8.612616 8.371915 5.381569 9.109751 0.000000 4.830787 1.395395 4.422245 1.257699 6.238707 2.473140 7.164047 6.874662 3.687597 3.217062 8.612519 8.372083 4.955185 4.613536 9.109854 5.381540 3.857048 0.000000 2.356087 3.636165 2.448658 2.937835 3.762228 4.937151 4.728275 4.481139 6.007837 5.562497 6.149618 5.960316 7.378499 7.018880 6.636151 7.833424 1.485827 2.481398 0.000000 3.636167 2.356080 2.937823 2.448660 4.937129 3.762238 6.007733 5.562730 4.728326 4.480996 7.378381 7.019037 6.149678 5.960223 7.833503 6.636091 2.481391 1.485827 1.361037 0.000000 2.117252 7.282616 2.454828 6.883096 1.108044 8.713102 2.194459 2.177446 9.509237 9.426880 2.841313 2.824165 10.994916 10.922670 3.399420 11.597145 2.568658 6.369283 3.986780 4.979683 0.000000 7.282790 2.117258 6.883180 2.455014 8.713227 1.108044 9.509288 9.427216 2.194461 2.177445 10.994935 10.922942 2.841359 2.824192 11.597358 3.399465 6.369422 2.568754 4.979841 3.986874 8.808301 0.000000 2.666201 8.166310 4.384428 7.106549 2.174416 9.407355 1.105567 3.506673 10.360215 10.168836 2.201393 3.989254 11.717306 11.546340 3.522982 12.361244 3.802423 7.004815 4.688227 5.927100 2.509532 9.206401 0.000000 2.621806 8.441979 4.752034 7.170740 2.161743 9.653882 1.107621 2.813158 10.778640 10.163013 2.188593 3.388737 12.099879 11.552738 2.838786 12.534458 4.009108 7.188303 4.819645 6.165317 3.094157 9.491921 1.783445 0.000000 2.681801 7.979364 3.971538 7.131540 2.165812 9.289740 2.811562 1.108022 10.401540 9.538124 3.386852 2.189693 11.776660 11.020269 2.836113 12.001669 3.571922 6.895074 4.573489 5.723801 3.082149 9.410142 3.811530 2.616681 0.000000 2.762446 7.353605 2.812488 7.040974 2.178854 8.777634 3.504910 1.104744 9.698311 9.110652 3.988635 2.197671 11.156534 10.649078 3.520150 11.450726 2.991641 6.497051 4.258908 5.139373 2.479386 9.065265 4.334657 3.813147 1.789520 0.000000 8.166624 2.666197 7.106730 4.384664 9.407596 2.174411 10.360366 10.169261 1.105567 3.506673 11.717387 11.546673 2.201392 3.989241 12.361497 3.522981 7.005086 3.802559 5.927386 4.688398 9.206528 2.509516 10.003016 10.596559 10.407668 9.665941 0.000000 8.441925 2.621758 7.170636 4.752020 9.653788 2.161736 10.778486 10.163121 1.107621 2.813179 12.099678 11.552774 2.188598 3.388756 12.534434 2.838801 7.188227 4.009063 6.165265 4.819581 9.491705 3.094152 10.596260 10.979050 10.362768 9.510016 1.783442 0.000000 7.978956 2.681798 7.131235 3.971204 9.289361 2.165814 10.401135 9.537965 2.811583 1.108023 11.776266 11.020096 3.386862 2.189690 12.001465 2.836108 6.894688 3.571715 5.723416 4.573241 9.409652 3.082149 10.407109 10.362508 9.475857 8.897008 3.811555 2.616724 0.000000 7.353299 2.762481 7.040784 2.812112 8.777369 2.178851 9.698007 9.110631 3.504909 1.104743 11.156261 10.649055 3.988632 2.197667 11.450666 3.520146 6.496772 2.991480 5.139070 4.258742 9.064891 2.479367 9.665456 9.509861 8.897149 8.645579 4.334651 3.813165 1.789520 0.000000 4.176222 9.829942 5.129215 9.147413 2.812843 11.209184 2.186147 3.411458 12.039508 11.940082 1.109633 2.841705 13.495325 13.405296 2.181998 14.136626 5.100619 8.817936 6.390092 7.517010 2.675196 11.181453 2.512480 3.100883 4.078356 4.232722 11.671878 12.093952 11.995109 11.499990 0.000000 4.609203 10.497256 6.192147 9.433986 3.486045 11.782062 2.184506 3.989029 12.765962 12.425599 1.106364 3.516553 14.148274 13.840047 2.194516 14.715021 5.831605 9.333563 6.910001 8.180992 3.848426 11.634020 2.538310 2.507232 4.205546 5.033064 12.452007 12.925424 12.583569 11.855280 1.777797 0.000000 4.665383 9.871559 5.189108 9.383030 3.488587 11.279963 3.989206 2.184881 12.228371 11.568061 3.517292 1.106315 13.681540 13.094105 2.195335 13.951440 5.333313 8.954330 6.622803 7.623721 3.826743 11.519749 5.035217 4.211842 2.511935 2.534291 12.177762 12.041920 11.356136 11.032858 3.852154 4.362459 0.000000 4.206186 9.415589 4.385728 9.106781 2.807080 10.879389 3.402876 2.183994 11.684100 11.390855 2.839194 1.109448 13.188664 12.929001 2.182540 13.645155 4.745859 8.564874 6.192278 7.140204 2.648815 11.100304 4.227590 4.074318 3.100284 2.504897 11.485131 11.512983 11.210289 10.977981 2.676284 3.851319 1.777903 0.000000 9.830247 4.176260 9.147571 5.129476 11.209429 2.812877 12.039711 11.940478 2.186152 3.411467 13.495475 13.405626 1.109633 2.841698 14.136924 2.181999 8.818179 5.100770 7.517272 6.390252 11.181589 2.675269 11.671950 12.094308 11.995643 11.500402 2.512475 3.100888 4.078371 4.232727 13.587432 14.146133 14.001251 13.486891 0.000000 10.497421 4.609190 9.434023 6.192299 11.782168 3.486052 12.766028 12.425850 2.184503 3.989027 14.148278 13.840224 1.106364 3.516547 14.715163 2.194516 9.333676 5.831670 8.181128 6.910060 11.634019 3.848467 12.451957 12.925639 12.583958 11.855552 2.538309 2.507223 4.205552 5.033059 14.145988 14.890055 14.388512 13.815960 1.777796 0.000000 9.871240 4.665397 9.382795 5.188867 11.279665 3.488591 12.228065 11.567943 3.989208 2.184880 13.681248 13.093984 3.517287 1.106315 13.951316 2.195336 8.954033 5.333191 7.623435 6.622639 11.519352 3.826762 12.177316 12.041754 11.356165 11.032731 5.035212 4.211873 2.511931 2.534284 14.000824 14.388238 13.425510 13.392956 3.852145 4.362459 0.000000 9.415569 4.206218 9.106744 4.385710 10.879361 2.807088 11.684047 11.391009 3.402859 2.183996 13.188608 12.929131 2.839178 1.109449 13.645271 2.182541 8.564837 4.745867 7.140175 6.192271 11.100166 2.648849 11.484926 11.513085 11.210593 10.978134 4.227560 4.074324 3.100285 2.504897 13.486690 13.815914 13.393202 13.214067 2.676267 3.851306 1.777901 0.000000 5.377561 11.200342 6.399503 10.451852 3.961200 12.591394 3.518254 3.518715 13.540067 13.075142 2.190641 2.190737 14.993285 14.573626 1.106928 15.431960 6.381131 10.158407 7.683552 8.850403 4.218962 12.651814 4.365368 3.851120 3.848772 4.362134 13.332138 13.500805 13.025322 12.523110 2.496278 2.541782 2.541359 2.499763 15.166950 15.703337 15.015686 14.725242 0.000000 4.508430 10.368268 6.004808 9.357822 3.386012 11.677282 2.842524 2.840348 12.767949 12.039527 2.181867 2.181070 14.153239 13.498278 1.109553 14.481901 5.682980 9.220817 6.787890 8.041197 4.087507 11.681124 3.854441 2.673168 2.667467 3.850865 12.654645 12.795808 12.053105 11.381374 3.093954 2.501130 2.502968 3.094053 14.283052 14.949205 13.878239 13.595730 1.780170 0.000000 11.200300 5.377568 10.451761 6.399513 12.591326 3.961217 13.539990 13.075217 3.518254 3.518716 14.993179 14.573662 2.190640 2.190740 15.431993 1.106927 10.158338 6.381128 8.850361 7.683517 12.651641 4.219023 13.331943 13.500877 13.025540 12.523177 4.365366 3.851130 3.848764 4.362133 15.166700 15.703247 15.015819 14.725147 2.496279 2.541782 2.541357 2.499772 16.476185 15.492918 0.000000 10.368028 4.508392 9.357584 6.004674 11.677025 3.385999 12.767679 12.039432 2.842517 2.840332 14.152943 13.498143 2.181864 2.181069 14.481753 1.109552 9.220569 5.682871 8.040982 6.787731 11.680760 4.087526 12.654254 12.795684 12.053159 11.381280 3.854438 2.673176 2.667446 3.850850 14.282611 14.948921 13.878215 13.595462 3.093953 2.501130 2.502979 3.094054 15.492738 14.595833 1.780173 0.000000 2.490932 4.061979 3.382288 2.668056 3.995357 5.147661 4.664492 4.757889 6.373584 5.685125 6.176364 6.246650 7.618533 7.050224 6.719773 8.011236 2.219488 2.714870 1.095190 2.141176 4.440337 4.990598 4.574891 4.537356 4.637722 4.739024 6.333220 6.677065 6.008666 5.101711 6.564070 6.803755 6.915134 6.626779 7.627774 8.503882 7.622261 7.024715 7.804584 6.722937 8.965965 8.334942 0.000000 4.061970 2.490920 2.668033 3.382287 5.147623 3.995356 6.373437 5.685410 4.664487 4.757833 7.618361 7.050411 6.176364 6.246606 8.011306 6.719716 2.714854 2.219484 2.141173 1.095190 4.990385 4.440371 6.332862 6.677090 6.009122 5.102116 4.574950 4.537267 4.637604 4.738991 7.627431 8.503678 7.622614 7.024748 6.564137 6.803735 6.915061 6.626786 8.965989 8.335166 7.804540 6.722808 3.117004 0.000000 1.4359272 0.0788006 0.0783802 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= 231 231 231 231 231 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 10437 LenP2D= 32550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.81D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 228 228 228 228 228 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -923.288058594990 -923.257288564182 0.030770030808 -923.612235765584 -0.354947201402 -923.572057647516 0.040178118068 -923.758304781699 -0.186247134183 -923.794532105071 -0.036227323372 -923.795010384433 -0.000478279361 -923.795096183681 -0.000085799248 -923.795106070040 -0.000009886360 -923.794748026116 0.000358043925 -923.794748172347 -0.000000146231 -923.794748430041 -0.000000257694 -923.794748756981 -0.000000326941 -923.794748826839 -0.000000069858 -923.794748831372 -0.000000004533 -923.794748831530 -0.000000000158 -923.794748831534 -0.000000000004 -923.794748831554 -0.000000000020 -923.794748832 18 9.207021572459e+02 -5.206746672468e+03 1.836820832137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604748. IVT= 206622 IEndB= 206622 NGot= 4160749568 MDV= 3683863821 LenX= 3683863821 LenY= 3683801876 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.84018307e-03 1.01672747e+00 -1.13691632e-03 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005349401 -0.005188346 0.026903236 0.002612061 -0.004911292 -0.027079444 0.007934706 0.002234484 -0.050235543 -0.008311681 0.002211951 0.050347240 0.034968999 0.009092479 -0.012956909 -0.035910406 0.009224011 0.012636812 -0.005904085 -0.006781854 0.006577330 -0.003344066 0.007921342 -0.002940418 0.005876575 -0.006617844 -0.006565421 0.003329531 0.008029474 0.002873913 0.002119194 0.000459767 -0.000504105 0.002718310 0.002184630 0.000205239 -0.002144883 0.000398045 0.000514941 -0.002789449 0.002161202 -0.000210993 0.004217246 0.003247569 -0.000652511 -0.004134538 0.003237425 0.000621044 -0.027808482 -0.007956222 0.039371071 0.030930036 -0.008443966 -0.039314746 0.014831885 -0.005221720 -0.002425572 -0.013774072 -0.005268747 0.002836935 0.002555108 -0.001026565 -0.008558886 -0.002457716 -0.001013714 0.008493953 0.000451318 -0.006916425 -0.000037501 -0.003871862 0.004237126 0.004997788 -0.000795195 0.001193142 0.008448267 -0.004393305 -0.003401329 -0.005140712 -0.000478566 -0.006972768 0.000031408 0.003867558 0.004241318 -0.004986960 0.000785509 0.001191846 -0.008442800 0.004365902 -0.003474599 0.005111553 0.003865873 -0.003343677 -0.006339670 0.004809306 -0.001848638 0.004620575 -0.002219056 0.006225096 -0.002515525 0.002613522 -0.002499729 -0.007015348 -0.003860682 -0.003337891 0.006317958 -0.004818807 -0.001822809 -0.004632818 0.002247243 0.006221876 0.002518169 -0.002624990 -0.002505462 0.007011124 0.006179200 0.004121976 -0.001419022 -0.002287204 0.003752438 0.006620985 -0.006217215 0.004150961 0.001451601 0.002296773 0.003766266 -0.006609888 -0.000549247 -0.000470302 0.006263097 0.000469056 -0.000480523 -0.006189449 0.050347240 0.011382090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.827865126208 -923.828204117133 -0.000338990925 -923.828203353664 0.000000763469 -923.828602954417 -0.000399600753 -923.828599269147 0.000003685269 -923.828603591404 -0.000004322257 -923.828603592799 -0.000000001395 -923.828603634155 -0.000000041357 -923.828603634703 -0.000000000548 -923.828603634800 -0.000000000097 -923.828603634806 -0.000000000005 -923.828603635 11 9.192278055105e+02 -5.098815286270e+03 1.783977981612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604748. IVT= 206622 IEndB= 206622 NGot= 4160749568 MDV= 3683863821 LenX= 3683863821 LenY= 3683801876 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805553 -18.805552 -18.760578 -18.760577 -10.031542 -10.031529 -9.957237 -9.957234 -9.936241 -9.935739 -9.897955 -9.897954 -9.897435 -9.897435 -9.896886 -9.896885 -9.895732 -9.895731 -9.894398 -9.894398 -1.005464 -1.004788 -0.929286 -0.929193 -0.762267 -0.759659 -0.740788 -0.687089 -0.676755 -0.674918 -0.674297 -0.624749 -0.575736 -0.555505 -0.553960 -0.543171 -0.509207 -0.502512 -0.502322 -0.482230 -0.479100 -0.435225 -0.432154 -0.423411 -0.414236 -0.409105 -0.406323 -0.400875 -0.392772 -0.392384 -0.387984 -0.382385 -0.365991 -0.360801 -0.352969 -0.346400 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0.552622 0.564065 0.598398 0.621774 0.656224 0.686228 0.689426 0.699348 0.703050 0.715633 0.735169 0.746285 0.753512 0.799337 0.814033 0.827963 0.838039 0.838486 0.857077 0.857104 0.867094 0.889845 0.924535 0.929389 0.947968 0.954168 0.956879 0.962873 0.968568 0.979880 0.982629 0.999070 1.022470 1.024311 1.044417 1.050025 1.105645 1.105949 1.106971 1.107340 1.127653 1.139917 1.143156 1.155763 1.172248 1.174905 1.187466 1.196573 1.202506 1.209619 1.218288 1.220511 1.299522 1.315761 1.319009 1.386975 1.387878 1.412460 1.435914 1.438077 1.672790 1.689254 1.791800 1.799916 22.299387 22.435866 22.460437 22.462204 22.546378 22.569902 22.570424 22.597629 22.598052 22.650284 22.650747 22.662879 22.663239 22.678506 22.679865 22.708169 41.523822 41.529685 41.557903 41.561126 29.115161 29.115277 29.117155 29.117192 15.956238 15.957814 15.959497 15.959499 15.952735 15.955021 15.958573 15.958600 15.956837 15.956840 15.958445 15.958507 15.956937 15.956938 15.958509 15.958510 2.475528 2.485304 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1.891628 1.559032 1.642020 1.399881 1.882422 1.471167 1.528822 1.567162 1.442229 1.501275 1.340051 2.228378 1.941533 2.035728 1.745696 2.116051 2.476554 2.550866 2.508007 2.473427 2.402514 2.378011 2.467535 2.455418 2.233866 2.443580 2.427633 2.818062 2.229192 2.319138 2.327481 1.805242 2.733555 2.013746 2.186249 1.853433 1.755892 1.560296 1.704455 1.976094 2.319231 2.593043 2.341054 2.657603 2.584088 2.771333 2.378350 2.870452 2.891182 2.807565 2.826135 2.839445 2.793316 2.905575 2.904177 3.024405 3.079300 3.063458 3.056733 2.983235 2.572261 2.944334 2.988669 3.064216 3.014319 3.110233 3.005790 2.598944 2.582045 2.608776 2.589884 2.729135 2.665692 2.844893 2.729247 2.714407 2.742371 2.732519 2.826755 2.715594 2.735188 2.825446 2.826383 2.704171 2.698027 2.902687 2.918157 2.943313 2.968489 2.857677 2.888647 5.135695 5.027823 5.327308 5.294833 57.409828 57.406569 57.420555 57.420282 57.384176 57.411674 57.411586 57.412415 57.412020 57.371521 57.371706 57.376461 57.376791 57.388383 57.388523 57.395249 105.848659 105.847202 105.841040 105.839243 9.192278055105D+02 PT4023.400S Tue Jun 6 21:33:12 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 41 42 43 44 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.250459 -0.247877 -0.208667 -0.208669 0.041342 0.040497 -0.460669 -0.468283 -0.460973 -0.468546 -0.407025 -0.413793 -0.407042 -0.413864 -0.394473 -0.394483 0.223374 0.223250 -0.300647 -0.300938 0.221364 0.221727 0.219226 0.211248 0.210414 0.247618 0.219266 0.211221 0.210450 0.248080 0.202380 0.212117 0.208952 0.206120 0.202371 0.212182 0.209040 0.206178 0.207178 0.197189 0.207267 0.197204 0.294561 0.294592 0.00000 -10.03153 -9.95724 -9.95723 -9.93624 -9.93574 -9.89795 -9.89795 -9.89744 -9.89744 -9.89689 -9.89689 -9.89573 -9.89573 -9.89440 -9.89440 -1.00546 -1.00479 -0.92929 -0.92919 -0.76227 -0.75966 -0.74079 -0.68709 -0.67675 -0.67492 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-0.31640 -0.19246 0.15175 0.05526 -0.33403 -0.15102 0.15139 -0.19064 0.00408 0.04842 -0.29905 0.14210 -0.76923 -1.43097 0.37354 -0.58380 -0.18527 -1.26228 0.79020 -0.09179 -0.77408 0.28139 0.76579 1.07173 -1.25034 -2.95773 -0.01260 0.39509 -2.14311 -0.94471 0.04291 0.67725 -0.57008 -0.67577 0.01508 -0.08048 0.00654 0.00469 0.05365 0.01585 -0.01599 0.00742 -0.01622 0.01623 0.01464 -0.00876 0.00131 0.00762 -0.01651 0.01623 0.07870 0.00345 0.07353 -0.03203 0.07269 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13242 0.85922 0.95004 0.92214 0.98568 1.23861 1.18330 0.18063 0.46777 0.36535 1.13242 0.85922 0.95005 0.92214 0.98567 1.23862 1.18331 0.18062 0.46778 0.36536 1.13254 0.85915 0.97657 0.85533 1.30637 1.02112 1.04621 0.45149 0.38338 0.21552 1.13254 0.85915 0.97657 0.85533 1.30638 1.02111 1.04621 0.45149 0.38338 0.21552 1.17450 0.81400 0.74740 0.55687 0.68798 0.92647 0.91439 -0.03499 0.08458 0.08767 1.17450 0.81400 0.74740 0.55687 0.68796 0.92652 0.91436 -0.03500 0.08469 0.08757 1.17427 0.81421 0.72354 0.63558 0.86313 0.92031 0.88552 0.07535 0.20973 0.14392 1.17428 0.81422 0.72458 0.62734 0.88074 0.86225 0.92533 0.10754 0.11362 0.20361 1.17427 0.81421 0.72354 0.63559 0.86311 0.92037 0.88548 0.07532 0.20981 0.14388 1.17428 0.81422 0.72458 0.62735 0.88077 0.86224 0.92532 0.10758 0.11359 0.20360 1.17430 0.81427 0.72280 0.62609 0.86134 0.87891 0.91323 0.10512 0.11531 0.18609 1.17430 0.81426 0.72240 0.63297 0.84816 0.91656 0.88892 0.06792 0.18522 0.15020 1.17430 0.81427 0.72280 0.62609 0.86135 0.87891 0.91322 0.10516 0.11531 0.18604 1.17430 0.81426 0.72240 0.63297 0.84814 0.91660 0.88890 0.06788 0.18532 0.15014 1.17430 0.81429 0.72297 0.62748 0.89729 0.86536 0.89073 0.14937 0.09610 0.15041 1.17430 0.81429 0.72297 0.62748 0.89730 0.86539 0.89068 0.14937 0.09621 0.15030 1.17461 0.81399 0.80594 0.22607 0.86891 0.73668 0.84918 0.05187 0.16672 0.05553 1.17461 0.81399 0.80594 0.22607 0.86892 0.73668 0.84917 0.05186 0.16672 0.05554 1.17444 0.81398 0.76372 0.54653 0.90479 0.72634 0.96307 0.03113 0.21980 0.14024 1.17444 0.81398 0.76372 0.54653 0.90479 0.72634 0.96307 0.03113 0.21981 0.14024 0.51243 0.25611 0.51243 0.25611 0.51334 0.27124 0.51135 0.28027 0.51107 0.28505 0.51305 0.24987 0.51334 0.27124 0.51135 0.28027 0.51107 0.28505 0.51304 0.24986 0.51305 0.28901 0.51472 0.27794 0.51436 0.27852 0.51278 0.28654 0.51305 0.28901 0.51472 0.27794 0.51436 0.27852 0.51278 0.28654 0.51473 0.28135 0.51294 0.29469 0.51473 0.28135 0.51294 0.29470 0.50514 0.20945 0.50514 0.20945 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.285186 -0.285184 -0.247686 -0.247686 0.041135 0.041135 -0.445565 -0.433514 -0.445574 -0.433522 -0.397462 -0.400902 -0.397462 -0.400903 -0.388289 -0.388286 0.250502 0.250508 -0.284032 -0.284034 0.231463 0.231460 0.215422 0.208377 0.203878 0.237082 0.215423 0.208381 0.203878 0.237097 0.197944 0.207339 0.207117 0.200678 0.197944 0.207339 0.207117 0.200676 0.203919 0.192367 0.203919 0.192365 0.285410 0.285410 0.00000 8.87959762e-06 8.00806719e-02 1.42628083e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.2035 0.0000 0.2035 -83.9696 -117.6562 -128.9521 -0.0097 4.4891 0.0031 26.2230 -7.4635 -18.7595 -0.0097 4.4891 0.0031 -0.1750 -109.2191 -0.0196 -0.0849 -27.7323 -0.0005 -0.0888 -37.7086 -0.0051 -0.3034 -15726.2616 -653.1674 -657.8270 1.6326 83.5844 1.8489 -0.0315 157.6910 -0.0223 -2898.9216 -2947.8121 -209.6016 0.0117 32.3704 0.6043 0 -923.8286036 7.821E-9 9.757E-6 19.496177,-5.5489518,-13.9472252,-0.007237,3.3375698,0.0023383 C01 [X(C16H24O4)] 0.0000089 0.0800807 0.0000143 @ -0.000038630 0.000000097 0.000021770 0.000034883 -0.000003132 -0.000022287 -0.000006244 0.000009570 0.000003865 0.000005676 0.000002818 -0.000006129 0.000047032 -0.000003520 -0.000019862 -0.000044962 -0.000004682 0.000020245 -0.000024625 0.000008620 -0.000002821 -0.000012376 0.000000740 0.000003133 0.000023361 0.000007941 0.000002534 0.000013446 0.000000751 -0.000003994 0.000000803 -0.000004953 -0.000005199 0.000009119 0.000002109 -0.000000072 -0.000000351 -0.000004726 0.000004764 -0.000009075 0.000001376 0.000000101 0.000000643 0.000003645 -0.000000860 -0.000000471 0.000003486 0.000000793 0.000018533 -0.000020736 -0.000008596 -0.000017235 -0.000003308 0.000012460 0.000001725 0.000004568 0.000005255 -0.000001932 -0.000001523 -0.000005510 -0.000003126 -0.000002394 0.000002125 0.000003042 -0.000002158 -0.000001622 0.000001513 -0.000000503 0.000002017 0.000000619 -0.000000367 0.000001288 0.000001332 -0.000000351 -0.000001663 0.000001674 0.000000103 -0.000001056 -0.000001395 -0.000000398 -0.000001985 -0.000000768 -0.000000289 -0.000001426 -0.000001167 -0.000000016 0.000001629 -0.000001381 0.000000479 0.000001235 0.000002463 -0.000001539 -0.000002308 -0.000003740 0.000002231 -0.000002126 -0.000000239 -0.000000479 -0.000001909 -0.000002728 0.000000312 0.000000898 -0.000002451 -0.000001526 0.000002271 0.000003706 0.000002203 0.000002084 0.000000696 -0.000000514 0.000001673 0.000002654 0.000000266 -0.000000846 -0.000000639 -0.000002125 0.000001408 0.000001667 0.000001309 -0.000000677 0.000000525 -0.000001974 -0.000001342 -0.000001706 0.000001269 0.000000763 -0.000001008 0.000003570 0.000001034 0.000001138 0.000003750 -0.000001057 256.16879999999986 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,19,20,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:11.3,12.3,15.3,16.3,17.1,18.1/rA:44OOO1O1CCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s1s3;s2s4;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000073952 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,19,20,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:11.3,12.3,15.3,16.3,17.1,18.1/rA:44OOO1O1CCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s1s3;s2s4;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15216.inp" -scrdir="/scratch/" chk=000073952-Freq.chk nprocshared=8 mem=31GB #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 000073952 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000059 0.000015 0.040886 0.017175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.459741e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1471.7809041457 248 576 248 76 76 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 44 44 44 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 0 256.16879999999986 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,19,20,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:11.3,12.3,15.3,16.3,17.1,18.1/rA:44OOO1O1CCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s1s3;s2s4;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.974013 0.000000 2.344894 5.103480 0.000000 5.103508 2.344895 5.234413 0.000000 1.504643 7.292143 2.799961 6.592200 0.000000 7.292173 1.504653 6.592191 2.799983 8.670727 0.000000 2.430220 8.328641 4.211209 7.309135 1.533935 9.619731 0.000000 2.491848 7.868543 3.328113 7.269379 1.539415 9.260763 2.553656 0.000000 8.328758 2.430208 7.309168 4.211314 9.619797 1.533933 10.625063 10.249178 0.000000 7.868306 2.491864 7.269202 3.327873 9.260540 1.539415 10.248918 9.642622 2.553659 0.000000 3.820074 9.720278 5.204683 8.824681 2.528075 11.058914 1.549983 2.988927 12.008500 11.687976 0.000000 3.858265 9.327389 4.516638 8.791180 2.528970 10.746750 2.986629 1.550348 11.675384 11.159155 2.554698 0.000000 9.720418 3.820079 8.824719 5.204818 11.059006 2.528089 12.008550 11.688229 1.549986 2.988929 13.428261 13.140978 0.000000 9.327223 3.858279 8.791038 4.516506 10.746584 2.528975 11.675198 11.159176 2.986624 1.550346 13.140790 12.683703 2.554690 0.000000 4.320967 10.185183 5.517418 9.369816 2.961686 11.554900 2.559010 2.559198 12.544232 12.022314 1.548067 1.547889 13.978652 13.510964 0.000000 10.185101 4.320966 9.369703 5.517389 11.554795 2.961696 12.544108 12.022372 2.559011 2.559198 13.978501 13.510981 1.548065 1.547891 14.396735 0.000000 1.395402 4.830773 1.257697 4.422255 2.473128 6.238717 3.687549 3.217190 7.164132 6.874432 4.955119 4.613603 8.612615 8.371914 5.381569 9.109751 0.000000 4.830787 1.395395 4.422245 1.257699 6.238706 2.473140 7.164047 6.874662 3.687598 3.217062 8.612518 8.372083 4.955186 4.613536 9.109853 5.381541 3.857047 0.000000 2.356087 3.636165 2.448658 2.937834 3.762228 4.937151 4.728275 4.481139 6.007837 5.562496 6.149618 5.960317 7.378499 7.018879 6.636151 7.833424 1.485827 2.481397 0.000000 3.636167 2.356080 2.937823 2.448659 4.937130 3.762238 6.007734 5.562730 4.728326 4.480995 7.378381 7.019038 6.149678 5.960222 7.833503 6.636091 2.481391 1.485826 1.361037 0.000000 2.117251 7.282616 2.454827 6.883096 1.108044 8.713102 2.194459 2.177446 9.509237 9.426879 2.841313 2.824166 10.994915 10.922669 3.399420 11.597145 2.568658 6.369282 3.986780 4.979683 0.000000 7.282790 2.117258 6.883180 2.455014 8.713227 1.108044 9.509288 9.427215 2.194461 2.177445 10.994934 10.922942 2.841360 2.824192 11.597358 3.399466 6.369421 2.568755 4.979841 3.986874 8.808300 0.000000 2.666200 8.166310 4.384427 7.106548 2.174416 9.407355 1.105567 3.506673 10.360215 10.168835 2.201393 3.989254 11.717306 11.546340 3.522982 12.361244 3.802424 7.004814 4.688228 5.927100 2.509532 9.206400 0.000000 2.621806 8.441979 4.752033 7.170740 2.161743 9.653882 1.107620 2.813157 10.778639 10.163013 2.188592 3.388737 12.099878 11.552737 2.838786 12.534458 4.009108 7.188302 4.819645 6.165317 3.094157 9.491920 1.783444 0.000000 2.681801 7.979364 3.971538 7.131540 2.165812 9.289741 2.811561 1.108022 10.401540 9.538124 3.386852 2.189693 11.776661 11.020269 2.836112 12.001669 3.571923 6.895074 4.573490 5.723801 3.082149 9.410142 3.811530 2.616681 0.000000 2.762446 7.353605 2.812488 7.040973 2.178854 8.777634 3.504910 1.104745 9.698311 9.110652 3.988635 2.197672 11.156534 10.649078 3.520149 11.450726 2.991641 6.497051 4.258908 5.139373 2.479386 9.065265 4.334657 3.813146 1.789521 0.000000 8.166624 2.666197 7.106730 4.384664 9.407595 2.174412 10.360366 10.169260 1.105567 3.506674 11.717387 11.546673 2.201393 3.989242 12.361496 3.522981 7.005085 3.802559 5.927386 4.688398 9.206528 2.509517 10.003016 10.596559 10.407668 9.665941 0.000000 8.441925 2.621758 7.170636 4.752020 9.653788 2.161736 10.778486 10.163121 1.107621 2.813179 12.099678 11.552775 2.188598 3.388756 12.534434 2.838802 7.188227 4.009064 6.165265 4.819581 9.491704 3.094153 10.596260 10.979050 10.362768 9.510016 1.783442 0.000000 7.978957 2.681798 7.131235 3.971205 9.289361 2.165814 10.401136 9.537966 2.811582 1.108023 11.776266 11.020097 3.386861 2.189690 12.001465 2.836108 6.894688 3.571716 5.723416 4.573241 9.409652 3.082149 10.407109 10.362508 9.475858 8.897008 3.811555 2.616724 0.000000 7.353299 2.762481 7.040784 2.812113 8.777369 2.178852 9.698007 9.110632 3.504909 1.104743 11.156261 10.649055 3.988632 2.197667 11.450666 3.520146 6.496772 2.991481 5.139070 4.258742 9.064891 2.479367 9.665457 9.509861 8.897149 8.645580 4.334652 3.813166 1.789521 0.000000 4.176221 9.829941 5.129214 9.147412 2.812843 11.209183 2.186147 3.411457 12.039508 11.940081 1.109634 2.841705 13.495325 13.405296 2.181999 14.136626 5.100619 8.817935 6.390092 7.517010 2.675196 11.181452 2.512480 3.100883 4.078355 4.232722 11.671877 12.093951 11.995109 11.499990 0.000000 4.609203 10.497256 6.192146 9.433985 3.486045 11.782062 2.184505 3.989028 12.765961 12.425598 1.106364 3.516552 14.148274 13.840046 2.194517 14.715021 5.831606 9.333562 6.910000 8.180991 3.848427 11.634020 2.538309 2.507231 4.205546 5.033063 12.452006 12.925424 12.583569 11.855280 1.777798 0.000000 4.665383 9.871558 5.189107 9.383029 3.488587 11.279963 3.989206 2.184881 12.228371 11.568060 3.517292 1.106315 13.681539 13.094104 2.195335 13.951440 5.333313 8.954330 6.622803 7.623721 3.826743 11.519748 5.035217 4.211841 2.511934 2.534291 12.177762 12.041919 11.356136 11.032857 3.852154 4.362459 0.000000 4.206187 9.415589 4.385729 9.106782 2.807080 10.879390 3.402876 2.183994 11.684100 11.390855 2.839195 1.109449 13.188665 12.929001 2.182540 13.645156 4.745859 8.564875 6.192279 7.140205 2.648815 11.100304 4.227591 4.074319 3.100284 2.504898 11.485131 11.512983 11.210290 10.977982 2.676284 3.851319 1.777904 0.000000 9.830247 4.176260 9.147571 5.129476 11.209429 2.812877 12.039712 11.940479 2.186153 3.411467 13.495475 13.405627 1.109634 2.841698 14.136924 2.181999 8.818179 5.100771 7.517272 6.390252 11.181589 2.675270 11.671950 12.094308 11.995644 11.500403 2.512476 3.100888 4.078371 4.232727 13.587432 14.146133 14.001251 13.486892 0.000000 10.497421 4.609190 9.434023 6.192299 11.782168 3.486052 12.766028 12.425850 2.184503 3.989027 14.148278 13.840224 1.106363 3.516547 14.715162 2.194516 9.333675 5.831670 8.181128 6.910060 11.634019 3.848467 12.451956 12.925638 12.583958 11.855551 2.538309 2.507223 4.205551 5.033059 14.145987 14.890055 14.388511 13.815961 1.777795 0.000000 9.871241 4.665397 9.382796 5.188868 11.279666 3.488592 12.228066 11.567944 3.989209 2.184881 13.681248 13.093985 3.517288 1.106316 13.951317 2.195337 8.954033 5.333192 7.623436 6.622639 11.519353 3.826763 12.177317 12.041755 11.356166 11.032732 5.035213 4.211874 2.511932 2.534285 14.000824 14.388238 13.425510 13.392957 3.852145 4.362459 0.000000 9.415569 4.206218 9.106743 4.385710 10.879360 2.807088 11.684047 11.391009 3.402859 2.183997 13.188607 12.929132 2.839178 1.109449 13.645270 2.182541 8.564836 4.745867 7.140174 6.192270 11.100165 2.648849 11.484926 11.513084 11.210593 10.978134 4.227561 4.074325 3.100285 2.504897 13.486689 13.815913 13.393202 13.214067 2.676266 3.851306 1.777902 0.000000 5.377561 11.200342 6.399503 10.451852 3.961200 12.591394 3.518253 3.518715 13.540067 13.075142 2.190641 2.190737 14.993285 14.573626 1.106928 15.431960 6.381132 10.158407 7.683552 8.850404 4.218962 12.651814 4.365368 3.851120 3.848772 4.362134 13.332138 13.500805 13.025322 12.523111 2.496278 2.541782 2.541360 2.499762 15.166951 15.703337 15.015687 14.725242 0.000000 4.508430 10.368268 6.004807 9.357822 3.386012 11.677282 2.842524 2.840348 12.767949 12.039527 2.181867 2.181070 14.153239 13.498278 1.109553 14.481901 5.682981 9.220816 6.787890 8.041197 4.087507 11.681124 3.854442 2.673169 2.667467 3.850865 12.654644 12.795808 12.053105 11.381374 3.093954 2.501129 2.502969 3.094053 14.283052 14.949205 13.878239 13.595730 1.780171 0.000000 11.200300 5.377568 10.451761 6.399514 12.591326 3.961217 13.539990 13.075217 3.518255 3.518716 14.993179 14.573662 2.190639 2.190741 15.431993 1.106927 10.158338 6.381129 8.850361 7.683517 12.651641 4.219023 13.331943 13.500877 13.025541 12.523177 4.365366 3.851131 3.848764 4.362133 15.166700 15.703247 15.015819 14.725148 2.496279 2.541781 2.541358 2.499773 16.476185 15.492919 0.000000 10.368029 4.508392 9.357584 6.004674 11.677025 3.385999 12.767680 12.039432 2.842518 2.840333 14.152943 13.498144 2.181865 2.181070 14.481753 1.109553 9.220570 5.682872 8.040982 6.787732 11.680761 4.087527 12.654254 12.795684 12.053159 11.381281 3.854439 2.673177 2.667446 3.850850 14.282611 14.948921 13.878215 13.595463 3.093954 2.501130 2.502979 3.094054 15.492739 14.595833 1.780173 0.000000 2.490933 4.061978 3.382288 2.668055 3.995357 5.147660 4.664492 4.757889 6.373584 5.685124 6.176365 6.246651 7.618533 7.050223 6.719773 8.011235 2.219488 2.714869 1.095190 2.141175 4.440337 4.990597 4.574891 4.537356 4.637723 4.739025 6.333220 6.677064 6.008666 5.101711 6.564070 6.803755 6.915134 6.626780 7.627774 8.503882 7.622261 7.024714 7.804585 6.722938 8.965964 8.334942 0.000000 4.061971 2.490920 2.668033 3.382287 5.147623 3.995356 6.373437 5.685411 4.664486 4.757833 7.618361 7.050412 6.176364 6.246605 8.011306 6.719716 2.714854 2.219484 2.141174 1.095191 4.990385 4.440370 6.332862 6.677090 6.009123 5.102117 4.574949 4.537266 4.637604 4.738991 7.627431 8.503678 7.622615 7.024749 6.564136 6.803734 6.915062 6.626786 8.965989 8.335166 7.804539 6.722808 3.117004 0.000000 C16H24O4 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 0 256.16879999999986 AuxInfo=1/0/N:15,16,11,12,13,14,7,8,9,10,19,20,5,6,17,18,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:11.3,12.3,15.3,16.3,17.1,18.1/rA:44OOO1O1CCCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6;s6;s7;s8;s9;s10;s11s12;s13s14;s1s3;s2s4;s17;s18s19;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4359273 0.0788006 0.0783802 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= 14196 NPrTT= 71368 LenC2= 10437 LenP2D= 32550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.81D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 228 228 228 228 228 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -923.341387338047 -923.219398878445 0.121988459602 -923.592280451541 -0.372881573096 -923.609527713663 -0.017247262122 -923.807841311395 -0.198313597732 -923.826974926207 -0.019133614812 -923.828099645886 -0.001124719679 -923.828193570724 -0.000093924839 -923.828200975212 -0.000007404488 -923.828600289081 -0.000399313869 -923.828600616907 -0.000000327826 -923.828600514768 0.000000102139 -923.828600649047 -0.000000134279 -923.828600657779 -0.000000008731 -923.828600658737 -0.000000000958 -923.828600658866 -0.000000000130 -923.828600658842 0.000000000025 -923.828600658841 0.000000000001 -923.828600659 18 9.192278120731e+02 -5.098815307587e+03 1.783977990709e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484605164. IVT= 207038 IEndB= 207038 NGot= 4160749568 MDV= 3683863405 LenX= 3683863405 LenY= 3683801460 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 4160748876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484411148. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.77D+02 1.29D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.20D+02 3.74D+00. 132 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 5.36D-01 9.64D-02. 132 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 3.09D-04 2.12D-03. 68 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.80D-08 1.71D-05. 7 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.38D-12 9.06D-08. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 4.39D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 605 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.476 -5.825 156.932 0.001 0.001 137.937 388.912 -20.127 325.258 0.005 0.010 217.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2102.900S Tue Jun 6 21:37:43 2017 -18.80555 -18.80555 -18.76058 -18.76058 -10.03154 -10.03153 -9.95724 -9.95723 -9.93624 -9.93574 -9.89795 -9.89795 -9.89744 -9.89743 -9.89689 -9.89689 -9.89573 -9.89573 -9.89440 -9.89440 -1.00546 -1.00479 -0.92929 -0.92919 -0.76227 -0.75966 -0.74079 -0.68709 -0.67675 -0.67492 -0.67430 -0.62475 -0.57574 -0.55550 -0.55396 -0.54317 -0.50921 -0.50251 -0.50232 -0.48223 -0.47910 -0.43523 -0.43216 -0.42341 -0.41424 -0.40910 -0.40632 -0.40087 -0.39277 -0.39238 -0.38798 -0.38238 -0.36599 -0.36080 -0.35297 -0.34640 -0.34461 -0.33867 -0.33748 -0.32770 -0.32699 -0.30497 -0.30492 -0.29677 -0.29673 -0.28339 -0.28251 -0.27932 -0.27820 -0.27470 -0.27470 -0.25841 -0.24968 -0.24933 -0.23224 -0.22816 -0.11956 -0.02137 0.03824 0.04835 0.05592 0.09095 0.09491 0.10144 0.10148 0.10871 0.10899 0.11069 0.11100 0.11843 0.12039 0.12226 0.12303 0.12580 0.13905 0.13938 0.14365 0.16535 0.16806 0.17195 0.17814 0.18086 0.18183 0.18240 0.18654 0.18867 0.19288 0.19519 0.19881 0.20012 0.20768 0.20784 0.20942 0.20958 0.21900 0.22047 0.22360 0.22547 0.23906 0.23916 0.25486 0.25528 0.27066 0.27284 0.28813 0.29348 0.29423 0.29829 0.30479 0.30509 0.31093 0.31237 0.31725 0.32195 0.32439 0.34109 0.34991 0.35510 0.35872 0.35896 0.36670 0.36792 0.37240 0.37792 0.39056 0.40764 0.40819 0.40942 0.41801 0.43133 0.43737 0.44304 0.45606 0.46188 0.46796 0.47163 0.48006 0.48396 0.48926 0.49856 0.50546 0.50913 0.52253 0.52937 0.55262 0.56407 0.59840 0.62177 0.65622 0.68623 0.68943 0.69935 0.70305 0.71563 0.73517 0.74629 0.75351 0.79934 0.81403 0.82796 0.83804 0.83849 0.85708 0.85710 0.86709 0.88985 0.92453 0.92939 0.94797 0.95417 0.95688 0.96287 0.96857 0.97988 0.98263 0.99907 1.02247 1.02431 1.04442 1.05003 1.10565 1.10595 1.10697 1.10734 1.12765 1.13992 1.14316 1.15576 1.17225 1.17491 1.18747 1.19657 1.20251 1.20962 1.21829 1.22051 1.29952 1.31576 1.31901 1.38698 1.38788 1.41246 1.43591 1.43808 1.67279 1.68925 1.79180 1.79992 22.29939 22.43586 22.46044 22.46220 22.54638 22.56990 22.57042 22.59763 22.59805 22.65028 22.65075 22.66288 22.66324 22.67851 22.67987 22.70817 41.52382 41.52968 41.55790 41.56113 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 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.285184 -0.285183 -0.247686 -0.247687 0.041150 0.041151 -0.445553 -0.433529 -0.445561 -0.433538 -0.397484 -0.400912 -0.397485 -0.400913 -0.388240 -0.388237 0.250499 0.250506 -0.284025 -0.284027 0.231454 0.231452 0.215423 0.208375 0.203879 0.237082 0.215424 0.208378 0.203879 0.237098 0.197948 0.207338 0.207116 0.200676 0.197948 0.207338 0.207117 0.200674 0.203911 0.192353 0.203911 0.192352 0.285405 0.285405 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.285184 -0.285183 -0.247686 -0.247687 0.272604 0.272603 -0.021755 0.007432 -0.021759 0.007439 0.007802 0.006880 0.007801 0.006878 0.008025 0.008026 0.250499 0.250506 0.001380 0.001378 0.00000 -1.18020703e-05 5.38161317e-06 8.00806082e-02 2.96475767e+02 -5.82513894e+00 1.56931644e+02 1.43829300e-03 1.43944947e-03 1.37937377e+02 -2.0592 -0.0014 -0.0009 0.0012 0.8233 8.9866 13.3510 28.5338 31.0030 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9638 28.5329 30.9581 47.9423 55.5667 72.4653 74.7106 114.2718 147.5633 158.2116 176.2328 197.0454 214.6723 218.0542 224.6827 275.8369 307.2767 324.4011 327.3460 344.6617 357.6721 429.8962 429.9681 437.2170 443.9319 458.2799 484.5723 549.6526 583.1036 612.5921 644.3379 723.4644 729.2663 786.2680 787.2684 791.1497 792.8731 833.4184 839.8923 871.7520 879.4773 885.0155 896.6506 897.2615 908.8765 920.5867 922.4901 922.8750 955.7749 967.8288 998.2097 999.8329 1013.9629 1044.3444 1044.5098 1052.2306 1052.2705 1083.2807 1083.3152 1109.1790 1109.2954 1129.2905 1133.6251 1152.3415 1152.3855 1198.1541 1198.2855 1241.4930 1241.4999 1252.9830 1252.9983 1258.3072 1259.8718 1273.0619 1285.4323 1303.2218 1305.2861 1309.7308 1309.7870 1331.8279 1331.8713 1337.5466 1338.7684 1340.1301 1340.1461 1346.9154 1346.9784 1362.4208 1363.4800 1463.8128 1463.8695 1464.2045 1464.2119 1466.3910 1466.4248 1472.8287 1472.8557 1480.8884 1480.9039 1603.5436 1608.2616 1659.1914 2971.5480 2971.6013 2972.2965 2972.3081 2974.1033 2974.1124 2987.9332 2987.9621 2990.1011 2990.1042 3008.6948 3008.7208 3034.9192 3035.0219 3037.2754 3037.2904 3045.7814 3045.7900 3057.3283 3057.3664 3065.9380 3065.9545 3159.5335 3163.5522 4.4227 3.0909 4.8552 5.1269 5.2813 3.8966 7.2824 3.7046 5.2154 4.7234 2.7887 4.2564 2.0773 1.8133 2.6940 6.1967 4.0049 2.0896 1.9922 4.6550 4.9282 2.9203 2.9143 3.2829 2.6015 2.0682 1.7795 2.3129 3.4945 4.4394 6.5556 10.4159 7.5712 1.8358 1.6297 1.7143 1.9524 2.7724 2.3325 2.7533 1.7272 1.9895 1.6080 1.6118 3.6578 2.0563 1.7233 1.7920 5.5465 3.9812 2.7912 2.7280 1.0871 1.8503 1.8381 1.0989 1.0983 1.2998 1.3033 2.6775 2.6495 2.0484 4.6408 2.3127 2.3126 1.4904 1.4903 1.3109 1.3105 1.2748 1.2748 1.3501 1.3014 1.6791 1.4359 1.2458 1.2955 1.3154 1.3144 1.3562 1.3574 1.4890 1.5180 1.4770 1.4763 1.5466 1.5470 1.4851 1.5103 1.0857 1.0856 1.0899 1.0898 1.0903 1.0904 1.0826 1.0826 1.0972 1.0972 11.4657 10.8159 6.7153 1.0666 1.0665 1.0612 1.0612 1.0626 1.0627 1.0619 1.0619 1.0646 1.0647 1.0818 1.0818 1.0958 1.0957 1.0980 1.0980 1.1010 1.1010 1.1023 1.1023 1.1027 1.1027 1.0986 1.0867 0.0004 0.0015 0.0027 0.0069 0.0096 0.0121 0.0239 0.0285 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