Gaussian 09 GINC-KIMIK2156 CBGUSER 000006779 EM64L-G09RevD.01 14-Apr-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 280.19019999999983 0 1 AuxInfo=1/0/N:22,17,15,10,8,9,21,20,6,7,18,14,16,5,13,12,19,11,4,2,3,1/E:(5,6)(9,10)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:46OO1OO1CCCCCCC3C3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2;s11;s12;s12;;s3s15;s15;s13;s3s4s13;s14;s18s20;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27633.inp" -scrdir="/scratch/" chk=000006779.chk nprocshared=12 mem=21GB #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 000006779 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 16 16 16 16 12 12 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 15 15 16 16 17 17 17 18 18 20 20 21 22 22 22 5 11 11 16 19 19 6 7 23 8 24 25 9 26 27 10 28 29 10 30 31 32 33 12 13 14 18 19 20 34 16 17 35 36 37 38 22 39 40 21 41 21 42 43 44 45 46 1.4235 1.3608 1.2211 1.4316 1.3673 1.2366 1.5279 1.5283 1.0985 1.5252 1.0967 1.0978 1.5252 1.0979 1.0945 1.527 1.0957 1.0968 1.527 1.0969 1.0958 1.0957 1.097 1.4847 1.3808 1.3819 1.3949 1.4571 1.3949 1.0859 1.5222 1.5259 1.0961 1.0968 1.0958 1.096 1.5203 1.0955 1.0961 1.3948 1.087 1.3947 1.086 1.0862 1.0946 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 1 1 1 6 6 7 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 1 1 2 11 11 13 12 12 18 12 12 20 16 16 16 17 17 35 3 3 3 15 15 37 15 15 15 22 22 39 13 13 21 3 3 4 14 14 21 18 18 20 17 17 17 44 44 45 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 11 19 6 7 23 7 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 2 12 12 13 14 14 18 19 19 20 34 34 17 35 36 35 36 36 15 37 38 37 38 38 22 39 40 39 40 40 21 41 41 4 13 13 21 42 42 20 43 43 44 45 46 45 46 46 115.983 116.7577 109.6209 109.6031 108.3844 111.6107 107.9681 109.5841 111.5924 109.7573 109.6014 110.1225 109.9217 105.6746 111.5852 109.6326 111.4805 109.8494 108.3497 105.7705 111.5867 109.6873 109.4214 109.665 109.413 106.9543 111.5897 109.4361 109.6926 109.4412 109.6089 106.9594 111.7438 109.6593 109.3613 109.6515 109.3534 106.9508 126.0571 110.6889 123.2539 120.3254 117.7016 121.9731 119.0178 122.2768 118.7054 119.0018 122.7089 118.2822 111.6729 109.2417 109.2797 110.0651 108.8426 107.6482 108.8443 109.2366 109.4868 109.6265 110.4093 109.2187 111.4964 110.3441 109.847 108.643 108.9998 107.4066 120.0046 120.6893 119.3062 124.1955 111.4709 124.3336 119.9989 120.0253 119.9754 120.0039 120.0022 119.9939 110.2223 111.0089 111.0234 108.0918 108.0639 108.3243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 19 19 19 16 16 1 1 1 7 7 7 23 23 23 1 1 1 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 1 1 2 2 11 11 14 14 11 11 13 13 12 12 19 19 12 12 18 18 12 12 34 34 17 17 17 35 35 35 36 36 36 16 16 16 35 35 35 36 36 36 15 15 15 39 39 39 40 40 40 13 13 41 41 14 14 42 42 1 1 1 1 1 3 3 3 3 3 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 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 5 5 5 11 11 16 16 16 19 19 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 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 6 7 23 2 12 15 37 38 4 13 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 13 14 13 14 18 19 18 19 20 34 20 34 21 41 21 41 3 4 3 4 21 42 21 42 3 37 38 3 37 38 3 37 38 22 39 40 22 39 40 22 39 40 44 45 46 44 45 46 44 45 46 20 43 20 43 18 43 18 43 -178.5906 58.5879 -60.9709 29.9931 -149.9441 -179.9951 60.3356 -59.2225 0.0017 -179.9434 -176.0181 61.6183 -54.017 -54.3944 -176.758 67.6067 66.1024 -56.2612 -171.8965 176.0238 54.0977 -62.6765 54.3898 -67.5363 175.6895 -65.1562 172.9177 56.1435 54.2868 176.0183 -66.9457 176.4405 -61.828 55.208 -67.5295 54.202 171.2381 -54.2783 67.0016 -175.9445 67.5226 -171.1975 -54.1436 -177.3794 -56.0996 60.9543 -54.2703 -176.0701 66.949 -176.0147 62.1855 -54.7954 66.967 -54.8328 -171.8137 54.2714 176.0758 -66.9524 -67.0054 54.7989 171.7707 175.9861 -62.2095 54.7623 149.9706 -30.0609 -29.9687 149.9998 179.9638 -0.0108 -0.0033 -179.978 -179.9686 -0.9603 -0.0006 179.0077 0.0147 -179.9809 179.9902 -0.0054 -90.0846 89.9704 89.9407 -90.0043 -0.0067 179.7851 -179.0592 0.7326 60.6461 -179.9273 -59.5579 -177.3658 -57.9391 62.4303 -59.8311 59.5955 179.9649 178.2329 -60.9396 57.2918 56.7199 177.5474 -64.2211 -61.0346 59.7929 178.0243 -179.9606 60.3052 -60.2521 58.2223 -61.5119 177.9309 -58.5261 -178.2602 61.1825 -0.0221 -179.9481 179.9736 0.0476 0.0181 179.944 -179.7738 0.1521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 276 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14411 LenP2D= 44804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.72D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00242 0.00384 0.00493 0.00507 0.00598 0.00613 0.00698 0.01322 0.01519 0.01928 0.01972 0.02024 0.02052 0.02088 0.02124 0.02157 0.02159 0.02165 0.02214 0.02251 0.03036 0.03504 0.03655 0.03784 0.03869 0.04046 0.04140 0.04467 0.04754 0.04866 0.04878 0.04903 0.04917 0.05349 0.05410 0.05508 0.05556 0.05591 0.05598 0.05628 0.06034 0.06064 0.07454 0.07739 0.07917 0.07935 0.08105 0.08148 0.08153 0.08358 0.08398 0.08560 0.08898 0.11231 0.12025 0.12045 0.12147 0.12347 0.13615 0.13919 0.15700 0.15942 0.15987 0.16000 0.16005 0.16008 0.16032 0.16105 0.17330 0.21464 0.21908 0.21987 0.22021 0.22200 0.22686 0.24233 0.24517 0.24589 0.24927 0.25000 0.25577 0.26869 0.28025 0.28319 0.28413 0.29131 0.29634 0.29714 0.29875 0.30105 0.30315 0.30662 0.33799 0.33917 0.33928 0.33980 0.34018 0.34025 0.34035 0.34050 0.34081 0.34122 0.34130 0.34134 0.34152 0.34160 0.34169 0.34175 0.34267 0.34280 0.34306 0.34420 0.35107 0.35161 0.35265 0.35282 0.35315 0.37741 0.37905 0.41013 0.41457 0.42734 0.46100 0.46325 0.46665 0.48140 0.49767 0.52659 0.56540 0.87892 0.92771 RFO step: Lambda=-7.19640914D-09. 1 2 0.00048545 0.00000026 0.00000018 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 2.84202 2.63754 2.37427 2.82628 2.62534 2.36923 2.89994 2.90815 2.09313 2.92929 2.08978 2.09368 2.92903 2.09405 2.08739 2.92511 2.09088 2.09677 2.92465 2.09673 2.09086 2.09167 2.09683 2.83117 2.69277 2.68089 2.67351 2.84243 2.66450 2.06551 2.88836 2.91975 2.09724 2.09339 2.08811 2.09037 2.91608 2.09018 2.09634 2.66733 2.06862 2.67159 2.06946 2.06964 2.08936 2.09098 2.09161 2.04390 2.02274 1.85511 1.91019 1.87615 1.96237 1.94138 1.91560 1.92364 1.91733 1.89841 1.93384 1.91457 1.87511 1.92220 1.89602 1.91618 1.91578 1.93173 1.88114 1.94294 1.91147 1.91066 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0.00000 -0.00001 0.00000 -0.00001 0.00008 0.00010 0.00010 0.00010 0.00013 0.00012 0.00011 0.00014 0.00013 0.00002 0.00003 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 -0.00008 -0.00010 -0.00010 -0.00011 -0.00013 -0.00013 -0.00012 -0.00014 -0.00014 0.00024 0.00034 0.00016 0.00025 0.00015 0.00021 0.00005 0.00011 -0.00010 -0.00006 -0.00001 0.00003 -0.00005 -0.00004 -0.00011 -0.00010 -0.00056 -0.00053 -0.00050 -0.00047 -0.00004 -0.00002 -0.00007 -0.00006 -0.00012 -0.00016 -0.00021 -0.00004 -0.00008 -0.00013 -0.00006 -0.00011 -0.00016 0.00058 0.00054 0.00055 0.00053 0.00050 0.00050 0.00051 0.00047 0.00048 0.00002 0.00001 0.00000 0.00010 0.00009 0.00008 0.00008 0.00007 0.00006 0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00007 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00005 0.00002 0.00003 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00005 -0.00007 0.00005 0.00002 -0.00001 0.00005 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00004 0.00009 -0.00004 0.00008 -0.00007 -0.00001 -0.00005 0.00004 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00003 -0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00011 -0.00020 0.00050 0.00058 0.00064 0.00026 0.00028 -0.00005 0.00001 -0.00005 -0.00004 0.00001 -0.00004 0.00001 0.00007 0.00001 -0.00005 -0.00007 -0.00005 -0.00001 -0.00003 -0.00002 -0.00005 -0.00007 -0.00005 0.00006 0.00004 0.00002 0.00003 0.00002 0.00000 0.00004 0.00003 0.00001 0.00010 0.00014 0.00014 0.00010 0.00014 0.00014 0.00011 0.00015 0.00015 0.00001 0.00003 0.00003 0.00003 0.00005 0.00005 0.00003 0.00004 0.00004 -0.00010 -0.00012 -0.00011 -0.00015 -0.00017 -0.00016 -0.00014 -0.00016 -0.00015 -0.00008 -0.00009 -0.00017 -0.00018 0.00002 0.00009 0.00002 0.00009 0.00001 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00007 -0.00008 -0.00018 -0.00016 -0.00011 -0.00008 -0.00003 -0.00006 -0.00006 -0.00008 0.00000 -0.00009 -0.00015 0.00002 -0.00007 -0.00013 -0.00001 -0.00010 -0.00017 0.00087 0.00086 0.00088 0.00089 0.00087 0.00089 0.00089 0.00088 0.00089 0.00022 0.00021 0.00021 0.00027 0.00027 0.00027 0.00025 0.00024 0.00024 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00003 0.00007 0.00006 2.84207 2.63742 2.37430 2.82626 2.62534 2.36924 2.89992 2.90815 2.09314 2.92931 2.08978 2.09367 2.92902 2.09406 2.08739 2.92511 2.09088 2.09677 2.92465 2.09672 2.09086 2.09167 2.09683 2.83118 2.69277 2.68085 2.67352 2.84243 2.66451 2.06552 2.88840 2.91972 2.09724 2.09340 2.08812 2.09037 2.91609 2.09017 2.09633 2.66734 2.06862 2.67158 2.06946 2.06964 2.08936 2.09097 2.09161 2.04391 2.02271 1.85506 1.91021 1.87613 1.96238 1.94138 1.91563 1.92360 1.91734 1.89844 1.93382 1.91458 1.87513 1.92223 1.89600 1.91616 1.91580 1.93172 1.88114 1.94296 1.91145 1.91066 1.92774 1.90702 1.86221 1.94247 1.90909 1.91217 1.90722 1.92868 1.86240 1.93950 1.92174 1.90587 1.92300 1.90605 1.86608 2.15246 1.94498 2.18491 2.10537 2.09080 2.08279 2.08669 2.15565 2.04082 2.10657 2.06810 2.10837 1.98717 1.87718 1.90419 1.91188 1.91618 1.86285 1.87405 1.89287 1.86782 1.96484 1.96113 1.89935 1.96349 1.89796 1.90335 1.92027 1.91642 1.85930 2.10581 2.07386 2.10350 2.16401 1.94331 2.17215 2.09168 2.09305 2.09833 2.09201 2.09173 2.09945 1.94376 1.93766 1.94108 1.87963 1.88045 1.87838 -2.62754 1.53234 -0.54730 -0.00980 3.08993 2.98960 0.86197 -1.18443 -0.18417 3.04637 -3.07765 1.06989 -0.97804 -0.98797 -3.12362 1.11163 1.16853 -0.96712 -3.01505 3.04581 0.94706 -1.10603 0.98847 -1.11027 3.11982 -1.18232 3.00212 0.94903 0.96679 3.10367 -1.14347 3.09271 -1.05361 0.98244 -1.12306 1.01381 3.04986 -0.96720 1.14196 -3.10544 1.11955 -3.05447 -1.01868 -3.08932 -0.98016 1.05564 -0.96628 -3.10190 1.13740 -3.09373 1.05383 -0.99005 1.14612 -0.98951 -3.03339 0.96728 3.10218 -1.13630 -1.14298 0.99192 3.03663 3.09597 -1.05232 0.99239 2.85312 -0.38778 -0.33127 2.71102 3.00124 -0.14874 -0.04150 3.09171 -3.02771 0.09617 0.01586 3.13974 0.03666 -3.11145 -3.09709 0.03799 -0.98490 2.24613 2.14850 -0.90364 0.01520 3.14006 -3.10827 0.01659 1.10646 -3.09465 -0.94274 -3.05495 -0.97287 1.17904 -1.04062 1.04146 -3.08982 3.11866 -1.03284 0.98808 1.01625 -3.13525 -1.11434 -1.02401 1.10767 3.12859 -3.14077 1.04801 -1.04302 1.02341 -1.07100 3.12116 -1.01760 -3.11200 1.08015 -0.00558 3.13451 -3.14055 -0.00047 -0.02045 3.12265 3.13793 -0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000004 0.003470 0.000485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.177563e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 15 15 16 16 17 17 17 18 18 20 20 21 22 22 22 5 11 11 16 19 19 6 7 23 8 24 25 9 26 27 10 28 29 10 30 31 32 33 12 13 14 18 19 20 34 16 17 35 36 37 38 22 39 40 21 41 21 42 43 44 45 46 1.5039 1.3957 1.2564 1.4956 1.3893 1.2537 1.5346 1.5389 1.1076 1.5501 1.1059 1.1079 1.55 1.1081 1.1046 1.5479 1.1064 1.1096 1.5477 1.1095 1.1064 1.1069 1.1096 1.4982 1.425 1.4187 1.4148 1.5041 1.41 1.093 1.5285 1.5451 1.1098 1.1078 1.105 1.1062 1.5431 1.1061 1.1093 1.4115 1.0947 1.4137 1.0951 1.0952 1.1056 1.1065 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 1 1 1 6 6 7 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 1 1 2 11 11 13 12 12 18 12 12 20 16 16 16 17 17 35 3 3 3 15 15 37 15 15 15 22 22 39 13 13 21 3 3 4 14 14 21 18 18 20 17 17 17 44 44 45 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 11 19 6 7 23 7 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 2 12 12 13 14 14 18 19 19 20 34 34 17 35 36 35 36 36 15 37 38 37 38 38 22 39 40 39 40 40 21 41 41 4 13 13 21 42 42 20 43 43 44 45 46 45 46 46 117.1071 115.8942 106.2897 109.4461 107.4956 112.4355 111.2329 109.7556 110.2166 109.8547 108.7708 110.8011 109.6969 107.4357 110.134 108.634 109.789 109.7663 110.6802 107.7812 111.3222 109.5191 109.4729 110.4518 109.2633 106.6969 111.2939 109.3818 109.561 109.2753 110.5065 106.7076 111.1246 110.1085 109.1985 110.1803 109.2079 106.9183 123.3253 111.4385 125.1887 120.6332 119.7909 119.3339 119.5592 123.5065 116.9327 120.6977 118.494 120.8003 113.8559 107.5566 109.1014 109.5412 109.7888 106.7342 107.3758 108.4558 107.0133 112.5794 112.3598 108.8289 112.5002 108.7479 109.0519 110.022 109.8037 106.5286 120.6546 118.8234 120.521 123.99 111.3418 124.4558 119.8447 119.9243 120.2241 119.8629 119.8481 120.289 111.3704 111.0214 111.2145 107.6934 107.7421 107.6226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 19 19 19 16 16 1 1 1 7 7 7 23 23 23 1 1 1 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 1 1 2 2 11 11 14 14 11 11 13 13 12 12 19 19 12 12 18 18 12 12 34 34 17 17 17 35 35 35 36 36 36 16 16 16 35 35 35 36 36 36 15 15 15 39 39 39 40 40 40 13 13 41 41 14 14 42 1 1 1 1 1 3 3 3 3 3 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 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 5 5 5 11 11 16 16 16 19 19 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 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 6 7 23 2 12 15 37 38 4 13 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 13 14 13 14 18 19 18 19 20 34 20 34 21 41 21 41 3 4 3 4 21 42 21 42 3 37 38 3 37 38 3 37 38 22 39 40 22 39 40 22 39 40 44 45 46 44 45 46 44 45 46 20 43 20 43 18 43 18 -150.5483 87.7948 -31.3574 -0.5552 177.0517 171.263 49.3541 -67.8997 -10.5673 174.5278 -176.3335 61.2998 -56.0351 -56.6041 -178.9708 63.6943 66.9513 -55.4154 -172.7503 174.5147 54.2665 -63.3679 56.6362 -63.612 178.7536 -67.739 172.0129 54.3785 55.39 177.8244 -65.5176 177.1975 -60.3681 56.2899 -64.3492 58.0853 174.7433 -55.4227 65.421 -177.9363 64.1398 -175.0164 -58.3738 -177.0113 -56.1676 60.475 -55.3642 -177.7276 65.1668 -177.2592 60.3774 -56.7283 65.6661 -56.6973 -173.8029 55.427 177.7489 -65.0983 -65.4792 56.8427 173.9954 177.394 -60.2841 56.8686 163.4763 -22.2129 -18.9704 155.3403 171.9577 -8.5272 -2.3788 177.1363 -173.4759 5.5079 0.909 179.8928 2.1005 -178.272 -177.446 2.1815 -56.4205 128.7029 123.1064 -51.7702 0.8728 179.9154 -178.0874 0.9552 63.3953 -177.3056 -54.0065 -175.0367 -55.7375 67.5616 -59.6221 59.6771 -177.0239 178.6363 -59.2266 56.5624 58.1759 -179.687 -63.8979 -58.7225 63.4146 179.2037 -179.9652 60.0344 -59.7725 58.6215 -61.379 178.8142 -58.318 -178.3184 61.8747 -0.3181 179.5947 -179.9392 -0.0264 -1.1745 178.9131 179.7858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:22,17,15,10,8,9,21,20,6,7,18,14,16,5,13,12,19,11,4,2,3,1/E:(5,6)(9,10)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:46OO1OO1CCCCCCC3C3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2;s11;s12;s12;;s3s15;s15;s13;s3s4s13;s14;s18s20;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301964 0.000000 4.447234 3.343204 0.000000 4.820421 2.940529 2.301988 0.000000 1.423546 2.780490 4.915672 5.506435 0.000000 2.412779 4.253711 6.270596 6.983403 1.527851 0.000000 2.412861 3.085108 4.159920 5.278648 1.528267 2.527817 0.000000 3.767415 5.219834 7.080433 7.932922 2.525001 1.525193 2.952412 0.000000 3.767444 4.320833 5.302353 6.482703 2.525225 2.952372 1.525180 2.528040 0.000000 4.239740 5.386319 6.577448 7.775152 2.949224 2.524230 2.524209 1.527025 1.526956 0.000000 1.360777 1.221144 3.443003 3.478005 2.361255 3.674506 2.854221 4.881043 4.297500 5.136073 0.000000 2.341748 2.384133 3.201386 3.281432 3.597051 4.701114 3.902179 6.022334 5.421643 6.208341 1.484748 0.000000 3.571871 2.913058 2.334736 2.384322 4.647284 5.873773 4.592821 7.081261 6.060993 7.044720 2.486238 1.380805 0.000000 2.687488 3.539167 4.426133 4.544452 4.082967 4.808472 4.644038 6.268474 6.143212 6.646772 2.453918 1.381898 2.416000 0.000000 6.123215 5.097971 2.402991 4.214752 6.102349 7.339960 4.862927 7.718350 5.416929 6.780522 5.377581 5.453349 4.722805 6.633871 0.000000 5.468034 4.040133 1.431629 2.718842 5.663663 7.062667 4.716275 7.644394 5.549426 6.970656 4.470160 4.507879 3.662978 5.796783 1.522185 0.000000 5.442385 4.858251 2.907904 4.890782 5.160633 6.234926 3.750220 6.445039 4.089748 5.382024 5.008153 5.330902 4.966869 6.419277 1.525919 2.522118 0.000000 4.688877 4.285403 3.164914 3.243160 5.860027 6.951301 5.800314 8.221045 7.273723 8.177980 3.759918 2.391879 1.394924 2.789605 5.408563 4.459805 5.823670 0.000000 4.152806 2.753220 1.367258 1.236628 4.898980 6.306996 4.553930 7.302421 5.855215 7.074459 2.909003 2.485683 1.457108 3.759807 3.678190 2.383586 4.180308 2.453869 0.000000 4.055925 4.733348 4.914824 5.048229 5.423440 6.077956 5.840939 7.532304 7.342347 7.837781 3.738674 2.392600 2.789785 1.394898 7.138220 6.330387 7.102884 2.415821 4.246645 0.000000 4.881681 5.032241 4.400894 4.518613 6.184385 7.038391 6.336627 8.418950 7.841649 8.530981 4.246713 2.762220 2.416023 2.415850 6.601140 5.763390 6.841279 1.394794 3.738517 1.394700 0.000000 6.612066 6.295325 4.313686 6.375671 6.182482 7.025248 4.676654 7.006159 4.647651 5.721521 6.362578 6.663336 6.332838 7.634315 2.517892 3.872822 1.520264 7.065392 5.635421 8.252018 7.994490 0.000000 2.054187 2.617854 5.275700 5.503625 1.098533 2.139307 2.160519 2.792434 2.808701 3.352635 2.635195 4.066896 5.061102 4.678086 6.424780 5.855845 5.570507 6.361578 5.130732 6.061339 6.784602 6.660705 0.000000 2.682493 4.546342 6.945901 7.373117 2.160995 1.096698 3.474346 2.163297 3.943223 3.473905 3.959295 4.961444 6.244679 4.890425 8.218376 7.797076 7.200891 7.286036 6.789222 6.165041 7.251948 8.068451 2.442419 0.000000 2.621933 4.732405 6.295927 7.236375 2.159803 1.097765 2.831132 2.161549 3.388649 2.831586 3.926556 4.651043 5.811995 4.553424 7.385475 7.210943 6.261774 6.733295 6.408777 5.682645 6.677721 6.952073 3.048993 1.748819 0.000000 2.623132 3.641960 4.022765 5.486264 2.160688 2.831159 1.097929 3.388153 2.160740 2.830551 3.117428 3.783788 4.416086 4.369025 4.725751 4.748483 3.573142 5.450561 4.559702 5.412486 5.882435 4.363082 3.065405 3.826664 2.694070 0.000000 2.715462 2.500353 3.298324 4.359672 2.181384 3.485521 1.094463 3.940450 2.138934 3.457522 2.600594 3.630316 4.053961 4.646711 4.004233 3.713496 3.085348 5.331132 3.725994 5.794642 6.081999 4.256611 2.492257 4.315982 3.837442 1.748278 0.000000 4.560230 6.218686 8.035306 8.940664 3.470086 2.157038 3.937769 1.095720 3.471983 2.158363 5.777011 6.819410 7.934924 6.892517 8.661850 8.650882 7.341677 8.999421 8.263621 8.095315 9.070413 7.781238 3.790932 2.506366 2.455489 4.194201 4.971272 0.000000 4.125485 5.229328 7.419955 8.029542 2.819633 2.154471 3.377854 1.096825 2.823422 2.155970 5.109507 6.403957 7.452470 6.753858 8.043117 7.869159 6.831915 8.677744 7.554137 8.085732 8.956599 7.468084 2.641233 2.460690 3.061197 4.071987 4.188546 1.761972 0.000000 4.126041 4.273637 5.633351 6.506253 2.820472 3.378579 2.154690 2.824167 1.096883 2.156314 4.520794 5.808041 6.429594 6.631230 5.715713 5.713589 4.515663 7.730383 6.074306 7.898854 8.383448 5.162917 2.660118 4.192060 4.073000 3.060831 2.438122 3.821698 2.678251 0.000000 4.560392 4.910340 5.213259 6.666315 3.470487 3.937470 2.157178 3.471621 1.095831 2.157671 4.927580 5.901892 6.339949 6.698288 4.867496 5.282224 3.429744 7.487593 5.996217 7.793289 8.144388 3.724092 3.811670 4.973891 4.194298 2.454211 2.473060 4.292925 3.820924 1.762167 0.000000 5.280220 6.263623 7.414943 8.617066 3.934914 3.468708 3.468619 2.158313 2.158153 1.095750 6.131236 7.254423 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13224 0.85937 0.93909 0.89826 1.00335 1.19757 1.27402 0.14772 0.39156 0.41892 1.13247 0.85917 0.97237 0.85914 1.30635 1.04688 1.04869 0.41863 0.31991 0.23535 1.13231 0.85933 0.94856 0.87479 1.21597 1.02587 1.21351 0.40925 0.15937 0.39171 1.13253 0.85912 0.97812 0.85981 1.04709 1.28231 1.04987 0.35917 0.42141 0.21292 1.17436 0.81404 0.74405 0.52545 0.72969 0.88639 0.96380 -0.05836 0.03698 0.12378 1.17423 0.81417 0.72379 0.62467 0.86878 0.90310 0.91760 0.07987 0.16493 0.19717 1.17421 0.81417 0.72233 0.62605 0.90169 0.87529 0.92188 0.12613 0.09643 0.19230 1.17425 0.81426 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0.82620 0.01427 0.14563 0.18986 1.17439 0.81410 0.75835 0.50627 0.90698 0.89100 0.82468 0.15523 0.01347 0.18682 1.17421 0.81432 0.72572 0.67775 0.91456 0.90338 0.90656 0.20730 0.18551 0.19058 0.51909 0.25957 0.51783 0.26555 0.51579 0.27397 0.51501 0.27832 0.51939 0.22858 0.51921 0.26931 0.51829 0.27942 0.51800 0.27676 0.51923 0.27085 0.51974 0.27356 0.51823 0.28541 0.51600 0.20691 0.51570 0.28804 0.51627 0.27646 0.51863 0.25329 0.51606 0.25658 0.51827 0.25497 0.51968 0.29144 0.51855 0.22762 0.52002 0.23901 0.51952 0.23955 0.51579 0.26848 0.51537 0.27096 0.51568 0.27641 1.9431 0.2644 3.8358 4.3080 -119.8667 -117.4455 -140.9774 -0.2190 -11.7150 -3.6891 6.2298 8.6510 -14.8808 -0.2190 -11.7150 -3.6891 -55.9461 -25.5965 8.0181 -33.5162 -29.4450 30.4700 -1.1345 -21.2514 -3.3948 7.6051 -5124.6849 -3748.9684 -936.0788 -18.3558 -167.0116 -25.7382 -112.9608 -59.2214 -21.4302 -1510.7816 -1052.3774 -783.0714 -44.8377 -46.8560 26.0152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:22,17,15,10,8,9,21,20,6,7,18,14,16,5,13,12,19,11,4,2,3,1/E:(5,6)(9,10)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:46OO1OO1CCCCCCC3C3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2;s11;s12;s12;;s3s15;s15;s13;s3s4s13;s14;s18s20;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335257 0.000000 4.230975 2.859291 0.000000 5.388147 3.584970 2.334398 0.000000 1.503934 2.786302 5.056644 6.290656 0.000000 2.431353 4.175165 6.483348 7.619542 1.534583 0.000000 2.484182 3.376236 4.998488 6.671702 1.538927 2.554569 0.000000 3.821177 5.178762 7.553345 8.746442 2.530191 1.550114 2.987340 0.000000 3.854683 4.558599 6.325041 7.933930 2.532357 2.987455 1.549975 2.553037 0.000000 4.314420 5.530050 7.531199 9.041968 2.963263 2.558082 2.557330 1.547904 1.547656 0.000000 1.395724 1.256407 3.088685 4.002657 2.474423 3.675191 3.247311 4.950301 4.641034 5.392779 0.000000 2.391904 2.447982 3.033987 3.607920 3.791480 4.749765 4.532990 6.174099 6.008554 6.673585 1.498193 0.000000 3.704361 2.978071 2.390296 2.442989 4.994600 6.094965 5.558697 7.458485 7.026729 7.867053 2.539815 1.424954 0.000000 2.757419 3.665467 4.346689 4.820347 4.238000 4.777164 5.133690 6.310858 6.584467 6.963318 2.523721 1.418663 2.454341 0.000000 5.735983 4.428534 2.436874 4.241084 6.091736 7.579405 5.425486 8.307361 6.403966 7.844220 4.910163 5.264422 4.814435 6.527798 0.000000 5.303606 3.583316 1.495602 2.768901 5.818867 7.331015 5.536101 8.189615 6.631566 8.005189 4.197948 4.432617 3.772661 5.793750 1.528456 0.000000 4.977870 4.075541 2.997913 5.096762 5.068772 6.497950 4.142697 7.078643 5.005714 6.456911 4.481694 5.159924 5.134905 6.333702 1.545064 2.575579 0.000000 4.840373 4.361711 3.474726 3.031959 6.231875 7.184994 6.849403 8.624537 8.346689 9.102373 3.827332 2.453790 1.414760 2.818359 5.818244 4.788981 6.311564 0.000000 4.356650 2.853785 1.389269 1.253741 5.359563 6.684487 5.678777 7.871828 7.037628 8.110563 3.024795 2.580568 1.504147 3.860725 3.720339 2.445748 4.336316 2.488321 0.000000 4.164306 4.861333 5.016120 5.146062 5.646494 6.113223 6.504285 7.658562 7.973815 8.332304 3.821459 2.458260 2.836785 1.409995 7.284434 6.491546 7.304855 2.445035 4.338395 0.000000 5.028511 5.140341 4.666102 4.407040 6.508250 7.198249 7.256341 8.716722 8.764394 9.310871 4.330550 2.837854 2.455638 2.443516 6.981390 6.069787 7.300484 1.411491 3.801886 1.413746 0.000000 6.054365 5.502768 4.406708 6.557783 6.002371 7.291031 4.790252 7.699029 5.392650 6.802730 5.794315 6.459558 6.499572 7.505592 2.567736 3.943906 1.543122 7.597526 5.783051 8.455366 8.503041 0.000000 2.119027 2.408460 5.043333 5.983109 1.107637 2.193849 2.178870 2.848455 2.835864 3.410478 2.556016 3.995519 5.050374 4.637459 6.086162 5.642583 5.177335 6.344334 5.226936 6.026889 6.760748 6.248245 0.000000 2.676180 4.316538 6.793060 7.618863 2.175001 1.105862 3.507315 2.200751 3.989130 3.521941 3.774944 4.695069 6.055051 4.563882 8.159689 7.721568 7.218068 7.043253 6.768457 5.823811 6.951532 8.145541 2.504172 0.000000 2.615708 4.732373 6.694544 8.000507 2.162554 1.107926 2.818469 2.188159 3.391750 2.836744 4.001029 4.847792 6.233136 4.657808 7.783122 7.651975 6.672684 7.218069 6.960103 5.914401 7.088542 7.337218 3.093452 1.784562 0.000000 2.665355 4.023275 5.222882 7.076221 2.164720 2.816798 1.108126 3.389804 2.189081 2.835318 3.599634 4.628866 5.693825 5.032235 5.636006 5.898853 4.329691 6.873947 5.970845 6.328385 7.148764 4.770573 3.081929 3.817532 2.627190 0.000000 2.755969 2.894174 4.148790 5.919932 2.177030 3.504693 1.104600 3.986197 2.198142 3.519116 3.035345 4.315694 5.104449 5.179421 4.364448 4.519323 3.094305 6.451124 4.970380 6.503573 7.053757 3.884751 2.477207 4.333622 3.818020 1.787647 0.000000 4.610058 6.157351 8.538182 9.692281 3.487928 2.184762 3.989158 1.106445 3.515712 2.194791 5.821088 6.930285 8.272600 6.877669 9.359165 9.242068 8.119866 9.358391 8.804127 8.157659 9.313462 8.685712 3.853625 2.537309 2.506854 4.211542 5.032153 0.000000 4.182711 5.089890 7.663101 8.651932 2.814864 2.186482 3.406058 1.109562 2.836292 2.181828 5.093141 6.408547 7.613547 6.680995 8.411664 8.181795 7.251214 8.824949 7.904237 8.041507 9.017419 7.973392 2.683434 2.512232 3.100858 4.077538 4.225601 1.777860 0.000000 4.211643 4.423463 6.393257 7.787558 2.813785 3.403108 2.185165 2.834821 1.109540 2.181749 4.775880 6.238782 7.168370 6.948417 6.439689 6.540529 5.136679 8.538083 7.031156 8.352569 9.062495 5.657874 2.666003 4.226042 4.076569 3.100857 2.507425 3.846229 2.667130 0.000000 4.658429 5.253056 6.616535 8.413250 3.491233 3.990475 2.185172 3.516240 1.106434 2.195262 5.368672 6.677857 7.599976 7.303926 6.304866 6.779309 4.809729 8.918320 7.501042 8.659596 9.390630 4.884190 3.837571 5.035730 4.215687 2.510387 2.536037 4.362601 3.847033 1.777957 0.000000 5.374318 6.416018 8.448124 9.933093 3.965552 3.517869 3.517848 2.190714 2.191414 1.106863 6.395738 7.722280 8.888752 8.042876 8.588032 8.801181 7.166756 10.150453 9.053937 9.417386 10.389703 7.401735 4.235750 4.364893 3.847471 3.846962 4.362809 2.539556 2.499332 2.501309 2.540639 0.000000 4.488847 6.018786 7.767802 9.430412 3.380003 2.836359 2.835090 2.181013 2.180917 1.109597 5.687483 6.820914 8.050004 6.966398 8.068556 8.341518 6.648121 9.209830 8.404529 8.275523 9.313225 6.848800 4.090388 3.849150 2.664818 2.662547 3.847058 2.503616 3.093653 3.093773 2.505259 1.780776 0.000000 2.379742 3.922169 5.073744 5.729053 3.743102 3.975781 4.748744 5.525809 6.105176 6.268283 2.707987 2.164905 3.436956 1.093022 7.085643 6.469137 6.664913 3.911111 4.740160 2.181988 3.439848 7.747876 4.280555 3.715622 3.757763 4.588084 5.024974 5.983338 5.982474 6.541704 6.879786 7.342534 6.216763 0.000000 6.705522 5.240077 3.391423 4.843336 6.926577 8.427742 6.190537 9.032605 6.992490 8.491857 5.867953 6.289565 5.778549 7.588716 1.109814 2.142717 2.183120 6.752729 4.552275 8.339332 7.975296 2.799635 6.824530 9.027275 8.693481 6.475996 5.098386 10.106649 9.060232 6.921039 6.803056 9.141675 8.775182 8.148886 0.000000 6.109162 5.065338 2.662018 4.522207 6.641116 8.071103 5.965777 8.900385 7.048249 8.423009 5.322328 5.418856 4.872014 6.562975 1.107773 2.161365 2.184790 5.678169 3.925516 7.163295 6.780112 2.806999 6.776149 8.654805 8.139073 5.987237 4.976781 9.910738 9.112818 7.221324 6.910714 9.220958 8.519243 7.178408 1.779559 0.000000 6.209871 4.411130 2.122298 2.539573 6.822151 8.320803 6.621087 9.224511 7.726380 9.092116 5.008915 5.013526 4.078587 6.340674 2.203207 1.104980 3.544298 4.842966 2.639487 6.847944 6.206813 4.765944 6.604390 8.640309 8.643218 6.970075 5.616990 10.269992 9.185932 7.603074 7.879143 9.889098 9.433217 7.131396 2.485493 2.533501 0.000000 5.163174 3.150748 2.104419 2.894173 5.469938 6.995866 5.270294 7.736935 6.220441 7.608571 4.050675 4.568981 4.076826 5.982060 2.201406 1.106175 2.823196 5.230075 2.751623 6.814406 6.497889 4.263428 5.103283 7.350692 7.466171 5.828556 4.254259 8.812840 7.594062 5.959984 6.441667 8.335701 8.081109 6.569203 2.560600 3.102490 1.798217 0.000000 4.042082 3.511136 2.636598 4.895212 4.298477 5.685872 3.457182 6.422783 4.570057 5.904033 3.652501 4.281462 4.434448 5.357418 2.170058 2.810133 1.106073 5.618708 3.926391 6.357195 6.474958 2.184806 4.572056 6.391847 5.764318 3.502297 2.506378 7.424726 6.704641 4.863062 4.509303 6.731740 6.005074 5.640649 3.089134 2.526798 3.836953 3.127356 0.000000 4.887273 3.749341 3.367418 5.188680 4.717995 6.172270 3.824193 6.596273 4.477337 5.995026 4.400221 5.332306 5.407623 6.565194 2.176424 2.795630 1.109335 6.696306 4.547486 7.649840 7.710341 2.184442 4.633645 6.877787 6.514813 4.277734 2.732240 7.675769 6.624373 4.398561 4.338563 6.616751 6.356590 6.823804 2.533661 3.095202 3.806216 2.589053 1.775436 0.000000 5.814187 5.037921 3.694544 2.818418 7.151294 8.186347 7.687463 9.590572 9.168101 10.018777 4.699280 3.439625 2.166362 3.912953 5.886692 4.795691 6.627770 1.094666 2.651812 3.441050 2.181738 7.903835 7.190181 8.061554 8.255044 7.745695 7.179987 10.363649 9.743527 9.305762 9.689022 11.048849 10.154837 5.005592 6.717544 5.680564 4.598281 5.314488 6.074940 7.048809 0.000000 4.797679 5.798930 6.079191 6.222620 6.231600 6.459611 7.138829 8.005100 8.562204 8.750931 4.694874 3.448156 3.931880 2.174378 8.298455 7.563017 8.248277 3.439121 5.433213 1.095112 2.180971 9.328240 6.691956 6.094172 6.143680 6.872926 7.267933 8.371154 8.457125 9.006423 9.266687 9.831552 8.610271 2.516046 9.368277 8.137441 7.929066 7.889093 7.257961 8.607003 4.349803 0.000000 6.096114 6.212121 5.560919 5.113144 7.581596 8.212244 8.330139 9.743218 9.842433 10.359547 5.424818 3.933010 3.444843 3.438031 7.821258 6.911319 8.241766 2.174983 4.662745 2.181743 1.095206 9.405693 7.841216 7.923730 8.057954 8.181063 8.130544 10.296946 10.057683 10.155066 10.458011 11.443318 10.326650 4.350005 8.786031 7.530869 6.925800 7.398073 7.441485 8.702728 2.512517 2.517388 0.000000 5.902707 5.668417 5.068000 7.261729 5.644554 6.799781 4.269658 7.051497 4.662156 6.010068 5.889952 6.703505 6.966279 7.649480 3.532003 4.768844 2.201612 8.123665 6.405112 8.698357 8.917881 1.105642 5.974463 7.740411 6.807445 4.187266 3.521103 7.993565 7.383787 5.026728 4.010171 6.542605 6.001019 7.736109 3.816199 3.822943 5.687074 4.949481 2.535766 2.532131 8.550159 9.505717 9.861868 0.000000 6.412769 6.045755 4.570981 6.784895 6.555001 7.791247 5.380712 8.319302 6.122160 7.438256 6.162556 6.607250 6.573344 7.552862 2.835340 4.270253 2.197852 7.524412 5.954462 8.372025 8.367045 1.106498 6.923054 8.636871 7.700369 5.161018 4.553584 9.259090 8.697672 6.517594 5.614787 8.100145 7.345179 7.842616 3.163992 2.622346 4.973364 4.826774 2.548531 3.110399 7.790352 9.202934 9.195711 1.786175 0.000000 6.984903 6.191469 5.030033 6.999411 6.845670 8.162318 5.632236 8.462824 6.061141 7.519670 6.639622 7.338589 7.270070 8.460576 2.836385 4.258271 2.200545 8.364475 6.383067 9.399070 9.362040 1.106830 6.970391 9.011393 8.287643 5.725987 4.689058 9.471035 8.643481 6.184678 5.486429 8.013113 7.645488 8.741403 2.614442 3.171568 4.945548 4.493673 3.111596 2.553171 8.574633 10.308854 10.249209 1.786997 1.786327 0.000000 0.3067977 0.1950357 0.1324868 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= 262 262 262 262 262 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 16290 NPrTT= 82344 LenC2= 14139 LenP2D= 43536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.18D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 258 259 259 260 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -999.384580762094 -999.303464911987 0.081115850107 -999.682835872708 -0.379370960722 -999.392505465377 0.290330407331 -999.870627769173 -0.478122303796 -999.908234796653 -0.037607027480 -999.912887994951 -0.004653198298 -999.913802651941 -0.000914656990 -999.913886953634 -0.000084301693 -999.913891966113 -0.000005012479 -999.913752416837 0.000139549276 -999.913752956902 -0.000000540065 -999.913753091699 -0.000000134797 -999.913753313831 -0.000000222132 -999.913753362780 -0.000000048949 -999.913753364252 -0.000000001472 -999.913753364415 -0.000000000164 -999.913753364454 -0.000000000039 -999.913753364 18 9.965726619722e+02 -6.094290865222e+03 2.217125511843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659646439. IVT= 238938 IEndB= 238938 NGot= 2818572288 MDV= 2168658270 LenX= 2168658270 LenY= 2168586005 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.64493645e-01 1.04037893e-01 1.50912676e+00 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 8 8 8 8 6 6 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 -0.007545422 -0.021789181 0.020450566 0.012685260 0.027737132 -0.040051237 0.004718428 -0.010203073 0.023313176 -0.011793836 0.009147236 -0.018615184 0.035317660 0.009192017 -0.010250636 -0.007678531 -0.008181681 0.002926341 -0.001521368 0.007770201 0.000911446 0.002287354 0.000218704 -0.000524127 0.002796121 0.000828098 0.001020563 0.004723808 0.002291230 0.000465473 -0.030091879 -0.014291584 0.022609582 0.029960258 -0.008364245 -0.013990873 -0.015860508 0.001288306 0.009438979 -0.008087157 -0.021559322 0.015395642 -0.000331286 -0.010908502 0.001738421 0.002195183 0.029673180 -0.009179744 0.001923573 0.002773862 0.003026502 -0.010949874 0.005061285 0.003786758 0.002062133 0.001069673 -0.012773499 -0.000908640 -0.011529744 0.005821851 -0.010184969 -0.000694269 0.005804688 0.005010064 0.000560668 0.001951633 0.002063309 0.003216644 -0.008166216 -0.001056498 -0.005854903 -0.003853614 -0.002614405 0.001655298 0.007035155 -0.000650784 -0.003286205 0.007631445 -0.005088712 0.000726039 -0.004735385 0.004357046 -0.004993120 0.002299896 0.002883561 -0.000030329 -0.007643096 0.001978848 0.001136127 -0.007675215 -0.000707258 0.007146659 0.001632966 0.007073914 0.002923096 0.000114784 -0.001281158 -0.000049876 0.007894230 0.006703939 0.000880249 -0.002567091 -0.000161408 0.006001279 -0.004176135 -0.004830788 0.002332792 0.005114091 -0.006259329 0.000671580 -0.005828342 0.001387551 -0.001422127 -0.007119818 -0.002723258 -0.006500752 0.000266309 0.003663734 -0.002568863 -0.007443417 -0.002634830 0.004996139 -0.000694371 -0.000968954 -0.005410430 0.003237794 -0.005265059 -0.000372536 0.003352618 0.007072201 -0.000622475 0.003567430 -0.003200012 0.002027364 0.006411810 0.001531977 0.007308357 -0.001932148 0.040051237 0.009868957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.947360337186 -999.947367975145 -0.000007637959 -999.947367761900 0.000000213245 -999.947368003854 -0.000000241954 -999.947368010264 -0.000000006409 -999.947368011317 -0.000000001054 -999.947368011388 -0.000000000070 -999.947368011422 -0.000000000034 -999.947368011 8 9.949527890496e+02 -5.983406087843e+03 2.162916806561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659646439. IVT= 238938 IEndB= 238938 NGot= 2818572288 MDV= 2168658270 LenX= 2168658270 LenY= 2168586005 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 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 V V V V V V V V V V V V V V -18.802006 -18.795577 -18.758324 -18.753024 -10.029650 -10.024649 -9.956768 -9.944369 -9.938597 -9.937874 -9.924596 -9.922832 -9.922772 -9.922285 -9.899017 -9.898829 -9.897513 -9.895316 -9.895304 -9.895208 -9.887076 -9.880091 -1.004345 -0.998298 -0.927297 -0.921700 -0.799046 -0.759799 -0.724768 -0.710503 -0.703149 -0.676590 -0.674543 -0.659447 -0.607477 -0.587706 -0.563028 -0.558132 -0.554129 -0.527649 -0.513933 -0.502539 -0.497731 -0.479816 -0.456655 -0.433567 -0.430111 -0.421059 -0.417416 -0.407204 -0.403156 -0.399717 -0.395768 -0.391916 -0.388277 -0.383690 -0.374982 -0.361866 -0.360048 -0.349744 -0.342498 -0.339444 -0.336402 -0.333138 -0.324862 -0.323748 -0.319212 -0.306210 -0.305430 -0.294728 -0.293192 -0.283506 -0.282377 -0.278307 -0.276721 -0.273715 -0.251735 -0.247558 -0.242938 -0.240893 -0.226155 -0.217559 -0.092014 -0.063216 -0.023581 -0.003735 0.048196 0.059988 0.079147 0.085693 0.093957 0.097616 0.098558 0.102080 0.107436 0.109951 0.112893 0.120767 0.126700 0.131903 0.136033 0.137687 0.143461 0.148458 0.153303 0.158435 0.164342 0.170746 0.172184 0.175557 0.182259 0.183067 0.187070 0.191382 0.195588 0.196701 0.198880 0.204443 0.210596 0.211176 0.213807 0.217854 0.221729 0.228757 0.232053 0.233448 0.249688 0.250154 0.256971 0.263224 0.270688 0.275339 0.282533 0.284965 0.285551 0.292201 0.302784 0.304935 0.309598 0.312058 0.316590 0.320386 0.324052 0.330086 0.339660 0.343564 0.349658 0.354491 0.357037 0.360379 0.363564 0.370905 0.378781 0.385810 0.388952 0.396600 0.402946 0.404874 0.409352 0.415471 0.426477 0.430153 0.433679 0.443622 0.449938 0.457492 0.461957 0.465333 0.475896 0.485418 0.489904 0.493267 0.503330 0.513306 0.522408 0.540235 0.557429 0.566157 0.576739 0.580951 0.611168 0.619479 0.638722 0.645676 0.672788 0.692247 0.697309 0.703615 0.712238 0.730360 0.742462 0.767417 0.795840 0.834139 0.838575 0.846627 0.853666 0.877600 0.881287 0.892667 0.922277 0.926895 0.932608 0.944340 0.945515 0.954102 0.965834 0.972757 0.980849 0.984404 0.995842 1.014823 1.024385 1.027570 1.038093 1.049908 1.062506 1.087506 1.095381 1.106583 1.110984 1.118482 1.125330 1.137487 1.151387 1.165645 1.170720 1.177696 1.179637 1.203009 1.210271 1.225435 1.234155 1.280435 1.299730 1.309149 1.344512 1.383454 1.398920 1.422861 1.451803 1.471463 1.671244 1.709401 1.783788 1.829244 22.280625 22.461584 22.482392 22.486072 22.549247 22.568314 22.572790 22.579428 22.594645 22.598723 22.639840 22.656956 22.664776 22.668382 22.674314 22.686886 22.693371 22.775661 41.515177 41.532369 41.551258 41.591219 29.115286 29.115463 29.116722 29.117023 15.955545 15.955578 15.959490 15.958870 15.952994 15.952755 15.955659 15.954855 15.954782 15.954472 15.958683 15.956731 15.958414 15.957630 15.957409 15.957357 15.958741 15.957710 2.464881 2.496475 2.796823 2.813486 1.527317 1.373240 1.474619 1.603527 1.598691 1.476178 1.506525 1.515684 1.662771 1.609912 1.511156 1.529886 1.428329 1.436620 1.414103 1.139663 1.589496 1.483019 1.590138 1.089385 1.402585 1.443396 1.233354 1.309269 1.445162 1.606342 1.422893 1.263467 1.435386 1.382595 1.453423 1.351657 1.391613 1.364012 1.376056 1.159973 1.299130 1.394154 1.436108 1.392933 1.403123 1.613235 1.260704 1.589947 1.394039 1.376016 1.322601 1.463311 1.439070 1.413905 2.007614 1.484722 1.645178 1.950663 2.422702 2.311963 1.842887 1.672669 2.141644 1.950917 1.982757 1.980922 1.252050 1.342627 1.254572 1.183365 1.574819 1.186970 1.096756 1.193950 1.197374 1.413983 1.174744 1.234720 1.088079 1.100485 1.182039 1.193991 1.268474 1.321168 1.327553 1.755753 1.707320 1.427586 1.419591 1.556489 1.279179 1.400563 1.302295 1.250143 1.301173 1.270634 1.181775 1.383614 1.577976 1.451486 1.346777 1.216024 1.814757 1.434446 1.331231 1.714916 1.507442 1.532767 1.393752 1.571145 1.696711 1.635220 1.315063 1.507806 1.662569 1.570272 1.486267 1.576507 1.720077 1.645121 1.689643 1.560302 1.473164 1.623825 1.347826 1.505767 1.578311 1.674732 1.613534 1.779495 1.621549 1.820473 1.734488 1.803069 1.905955 1.990003 1.567338 2.001745 2.102391 2.338772 2.079892 2.528497 2.358583 1.904925 2.160637 2.402783 2.417492 2.271186 2.875488 2.340089 2.399403 2.313664 2.139706 2.349103 1.901267 2.353011 2.092556 1.962298 3.377086 2.133420 1.904536 2.166356 2.458725 2.073895 1.677401 2.215482 1.831420 2.508562 2.486451 2.343404 2.598886 2.564174 2.843407 2.713188 2.866801 2.807601 2.793436 2.824070 2.927536 2.805959 2.971220 2.996412 2.874205 3.026514 2.935158 2.941407 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 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1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13239 0.85926 0.94599 0.92359 0.98206 1.22422 1.20920 0.18684 0.43376 0.40506 1.13253 0.85914 0.97356 0.87030 1.30402 1.03522 1.03676 0.44091 0.31856 0.27716 1.13241 0.85926 0.95139 0.90304 1.20529 1.01921 1.18915 0.38860 0.20648 0.40830 1.13254 0.85914 0.97657 0.86368 1.05603 1.27735 1.03897 0.33731 0.42487 0.27057 1.17449 0.81400 0.74692 0.55502 0.68834 0.90900 0.93212 -0.04339 0.02883 0.14043 1.17428 0.81420 0.72362 0.63534 0.86595 0.88235 0.91975 0.08078 0.15319 0.19926 1.17427 0.81417 0.72320 0.63891 0.87780 0.88606 0.90580 0.09783 0.14524 0.17682 1.17430 0.81427 0.72291 0.62654 0.85886 0.89079 0.90378 0.09842 0.12571 0.18066 1.17430 0.81426 0.72215 0.63332 0.85103 0.89053 0.91231 0.07338 0.13688 0.19425 1.17430 0.81429 0.72295 0.62860 0.89765 0.85296 0.90281 0.14989 0.05947 0.18472 1.17459 0.81375 0.79999 0.26477 0.86861 0.77631 0.80792 0.06875 0.13665 0.10723 1.17434 0.81377 0.75074 0.51134 0.88514 0.89313 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0.51295 0.29586 0.51160 0.21563 0.51051 0.30026 0.51112 0.28227 0.51216 0.25341 0.51136 0.25965 0.51298 0.26425 0.51341 0.29845 0.51279 0.22479 0.51502 0.24908 0.51489 0.24752 0.51109 0.27414 0.51069 0.27746 0.51084 0.28341 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O C C 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 -0.302371 -0.248164 -0.263140 -0.237029 0.054248 -0.448700 -0.440106 -0.396236 -0.402397 -0.387642 0.181425 0.097107 0.232576 -0.334830 -0.373283 -0.262665 -0.328620 -0.377769 0.154655 -0.223301 -0.220638 -0.691424 0.234273 0.212834 0.206168 0.203225 0.244006 0.206400 0.198619 0.200013 0.206157 0.204190 0.191197 0.272768 0.189231 0.206613 0.234434 0.228984 0.222770 0.188138 0.262425 0.235900 0.237590 0.214766 0.211855 0.205750 0.00000 9.83148438e-01 -3.94191189e-01 1.10955836e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4989 -1.0019 2.8202 3.8990 -120.3699 -116.5264 -138.4450 2.8648 -10.5535 -3.1757 4.7438 8.5874 -13.3312 2.8648 -10.5535 -3.1757 -28.2521 -47.1511 -32.0476 -31.5486 -57.7647 26.2895 9.9486 -28.5855 -7.9283 8.1611 -6155.0605 -3946.4127 -740.6753 231.7711 -217.4513 104.1832 -43.6734 -68.5757 71.8578 -1696.3499 -1257.8443 -784.0508 -4.3223 -63.5724 68.5745 0 -999.947368 8.331E-9 7.452E-6 3.5269341,6.384515,-9.911449,2.1299062,-7.8462487,-2.3610201 C01 [X(C18H24O4)] 0.9831484 -0.3941912 1.1095584 @ -0.000036031 0.000009882 -0.000014528 0.000000635 0.000007937 -0.000017684 0.000002852 0.000016937 -0.000000350 0.000000986 0.000001854 -0.000005442 0.000010492 0.000007459 -0.000002692 -0.000013029 -0.000007207 0.000005606 0.000006012 0.000003866 -0.000000268 0.000004073 0.000006986 -0.000001745 -0.000005441 -0.000003579 -0.000001717 0.000000492 -0.000002711 0.000004330 0.000030125 -0.000015730 0.000032599 -0.000005476 -0.000017315 0.000003970 0.000019025 0.000008894 -0.000004075 -0.000005437 0.000002875 -0.000009343 0.000009537 -0.000003457 0.000013887 0.000005972 -0.000014990 0.000007505 -0.000003836 -0.000006369 0.000002364 -0.000010003 0.000002461 -0.000005729 -0.000007924 -0.000005393 0.000003830 -0.000006705 0.000002166 -0.000002682 0.000004403 -0.000003284 -0.000002227 0.000001332 0.000001505 0.000008793 -0.000001664 -0.000000155 -0.000004113 0.000001299 0.000000842 -0.000003574 -0.000000575 -0.000000088 -0.000001418 -0.000001790 -0.000003337 0.000001080 0.000000375 -0.000000410 0.000000045 -0.000001453 -0.000001726 -0.000000874 -0.000000142 -0.000001309 -0.000002903 0.000001453 0.000001911 0.000001991 0.000000746 -0.000001344 0.000004585 0.000000687 -0.000000492 -0.000001389 -0.000000526 -0.000002778 -0.000000300 0.000002088 0.000000536 -0.000001780 0.000000311 -0.000000067 -0.000001974 0.000000475 0.000006386 0.000004495 -0.000000683 0.000001349 0.000000798 -0.000003727 0.000006397 -0.000006226 -0.000002734 0.000000576 -0.000003010 0.000003914 0.000003386 0.000004669 0.000000571 0.000002085 -0.000002290 0.000000398 -0.000002874 -0.000007608 -0.000001910 0.000002061 -0.000003501 0.000000977 -0.000001672 0.000001127 -0.000000539 -0.000003473 0.000002786 0.000000399 0.000001409 0.000004982 280.19019999999983 AuxInfo=1/0/N:22,17,15,10,8,9,21,20,6,7,18,14,16,5,13,12,19,11,4,2,3,1/E:(5,6)(9,10)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:46OO1OO1CCCCCCC3C3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2;s11;s12;s12;;s3s15;s15;s13;s3s4s13;s14;s18s20;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000006779 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:22,17,15,10,8,9,21,20,6,7,18,14,16,5,13,12,19,11,4,2,3,1/E:(5,6)(9,10)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:46OO1OO1CCCCCCC3C3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2;s11;s12;s12;;s3s15;s15;s13;s3s4s13;s14;s18s20;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26058.inp" -scrdir="/scratch/" chk=000006779-Freq.chk nprocshared=12 mem=21GB #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 000006779 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 16 16 16 16 12 12 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 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 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 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| 0.000437 0.000083 0.085078 0.025518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.704430e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1825.5890947345 268 624 268 82 82 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:22,17,15,10,8,9,21,20,6,7,18,14,16,5,13,12,19,11,4,2,3,1/E:(5,6)(9,10)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:46OO1OO1CCCCCCC3C3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2;s11;s12;s12;;s3s15;s15;s13;s3s4s13;s14;s18s20;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335257 0.000000 4.230974 2.859291 0.000000 5.388147 3.584970 2.334399 0.000000 1.503935 2.786302 5.056643 6.290656 0.000000 2.431354 4.175166 6.483348 7.619543 1.534584 0.000000 2.484182 3.376236 4.998487 6.671702 1.538927 2.554570 0.000000 3.821178 5.178763 7.553345 8.746443 2.530192 1.550114 2.987341 0.000000 3.854683 4.558599 6.325040 7.933930 2.532357 2.987455 1.549974 2.553037 0.000000 4.314421 5.530051 7.531199 9.041969 2.963264 2.558082 2.557331 1.547904 1.547656 0.000000 1.395724 1.256406 3.088684 4.002657 2.474424 3.675192 3.247311 4.950301 4.641034 5.392780 0.000000 2.391903 2.447981 3.033987 3.607920 3.791479 4.749766 4.532990 6.174099 6.008553 6.673585 1.498192 0.000000 3.704361 2.978071 2.390297 2.442989 4.994600 6.094966 5.558698 7.458485 7.026729 7.867053 2.539815 1.424954 0.000000 2.757418 3.665467 4.346688 4.820347 4.238000 4.777164 5.133690 6.310858 6.584467 6.963318 2.523721 1.418664 2.454341 0.000000 5.735983 4.428535 2.436874 4.241085 6.091736 7.579406 5.425486 8.307362 6.403966 7.844221 4.910163 5.264422 4.814435 6.527798 0.000000 5.303606 3.583316 1.495602 2.768901 5.818867 7.331015 5.536100 8.189616 6.631566 8.005189 4.197947 4.432617 3.772661 5.793750 1.528456 0.000000 4.977869 4.075541 2.997913 5.096762 5.068772 6.497950 4.142696 7.078643 5.005714 6.456911 4.481693 5.159923 5.134905 6.333701 1.545064 2.575579 0.000000 4.840373 4.361710 3.474726 3.031959 6.231875 7.184994 6.849403 8.624538 8.346689 9.102373 3.827332 2.453790 1.414760 2.818360 5.818244 4.788981 6.311564 0.000000 4.356650 2.853784 1.389269 1.253741 5.359563 6.684487 5.678777 7.871829 7.037628 8.110563 3.024794 2.580568 1.504147 3.860725 3.720339 2.445748 4.336316 2.488321 0.000000 4.164307 4.861333 5.016121 5.146062 5.646494 6.113223 6.504285 7.658562 7.973815 8.332304 3.821459 2.458260 2.836785 1.409995 7.284435 6.491546 7.304855 2.445035 4.338395 0.000000 5.028511 5.140341 4.666102 4.407040 6.508250 7.198250 7.256341 8.716723 8.764394 9.310872 4.330550 2.837854 2.455638 2.443516 6.981390 6.069787 7.300484 1.411491 3.801886 1.413746 0.000000 6.054364 5.502768 4.406707 6.557783 6.002371 7.291031 4.790251 7.699029 5.392650 6.802730 5.794314 6.459557 6.499571 7.505592 2.567735 3.943905 1.543121 7.597526 5.783050 8.455366 8.503040 0.000000 2.119027 2.408460 5.043332 5.983109 1.107637 2.193850 2.178870 2.848456 2.835864 3.410479 2.556016 3.995518 5.050374 4.637458 6.086162 5.642583 5.177335 6.344333 5.226936 6.026889 6.760748 6.248244 0.000000 2.676180 4.316538 6.793060 7.618864 2.175001 1.105862 3.507315 2.200752 3.989130 3.521941 3.774944 4.695069 6.055051 4.563882 8.159690 7.721569 7.218068 7.043253 6.768457 5.823811 6.951532 8.145541 2.504172 0.000000 2.615709 4.732373 6.694544 8.000508 2.162554 1.107926 2.818470 2.188159 3.391750 2.836744 4.001029 4.847792 6.233137 4.657808 7.783122 7.651975 6.672683 7.218069 6.960103 5.914401 7.088543 7.337217 3.093452 1.784563 0.000000 2.665354 4.023275 5.222881 7.076220 2.164720 2.816798 1.108125 3.389804 2.189081 2.835318 3.599634 4.628865 5.693825 5.032235 5.636006 5.898852 4.329691 6.873946 5.970844 6.328384 7.148764 4.770573 3.081928 3.817531 2.627189 0.000000 2.755969 2.894174 4.148790 5.919932 2.177030 3.504693 1.104599 3.986197 2.198141 3.519115 3.035345 4.315694 5.104450 5.179421 4.364449 4.519324 3.094306 6.451124 4.970381 6.503574 7.053758 3.884751 2.477206 4.333622 3.818020 1.787646 0.000000 4.610059 6.157351 8.538182 9.692282 3.487929 2.184762 3.989159 1.106445 3.515712 2.194791 5.821089 6.930285 8.272600 6.877669 9.359166 9.242069 8.119866 9.358391 8.804127 8.157660 9.313463 8.685712 3.853626 2.537309 2.506854 4.211542 5.032153 0.000000 4.182711 5.089889 7.663101 8.651932 2.814863 2.186482 3.406058 1.109561 2.836292 2.181828 5.093141 6.408546 7.613547 6.680995 8.411664 8.181794 7.251213 8.824948 7.904237 8.041507 9.017419 7.973391 2.683434 2.512232 3.100857 4.077537 4.225600 1.777860 0.000000 4.211643 4.423463 6.393256 7.787558 2.813785 3.403108 2.185165 2.834821 1.109540 2.181749 4.775880 6.238782 7.168370 6.948417 6.439689 6.540528 5.136679 8.538082 7.031156 8.352570 9.062495 5.657874 2.666003 4.226042 4.076569 3.100856 2.507424 3.846230 2.667130 0.000000 4.658429 5.253057 6.616534 8.413250 3.491233 3.990476 2.185173 3.516241 1.106434 2.195262 5.368673 6.677857 7.599976 7.303926 6.304866 6.779309 4.809729 8.918321 7.501042 8.659597 9.390630 4.884189 3.837571 5.035730 4.215687 2.510388 2.536036 4.362602 3.847033 1.777957 0.000000 5.374318 6.416018 8.448124 9.933093 3.965552 3.517869 3.517848 2.190714 2.191415 1.106863 6.395739 7.722280 8.888753 8.042876 8.588033 8.801182 7.166756 10.150453 9.053938 9.417387 10.389703 7.401735 4.235750 4.364894 3.847471 3.846962 4.362808 2.539556 2.499332 2.501310 2.540639 0.000000 4.488847 6.018786 7.767802 9.430412 3.380004 2.836359 2.835091 2.181013 2.180918 1.109597 5.687483 6.820914 8.050004 6.966398 8.068556 8.341518 6.648121 9.209830 8.404529 8.275523 9.313225 6.848800 4.090389 3.849150 2.664818 2.662547 3.847058 2.503616 3.093653 3.093774 2.505259 1.780777 0.000000 2.379742 3.922169 5.073744 5.729053 3.743102 3.975781 4.748744 5.525809 6.105175 6.268282 2.707988 2.164905 3.436957 1.093022 7.085643 6.469138 6.664913 3.911111 4.740161 2.181989 3.439848 7.747876 4.280555 3.715621 3.757762 4.588083 5.024974 5.983337 5.982474 6.541704 6.879786 7.342534 6.216763 0.000000 6.705521 5.240076 3.391422 4.843336 6.926576 8.427742 6.190536 9.032605 6.992489 8.491857 5.867952 6.289565 5.778549 7.588715 1.109813 2.142716 2.183119 6.752728 4.552274 8.339332 7.975296 2.799635 6.824529 9.027275 8.693481 6.475995 5.098386 10.106649 9.060231 6.921038 6.803055 9.141675 8.775182 8.148886 0.000000 6.109161 5.065338 2.662018 4.522208 6.641116 8.071103 5.965777 8.900386 7.048249 8.423009 5.322328 5.418856 4.872014 6.562975 1.107773 2.161365 2.184790 5.678170 3.925516 7.163296 6.780112 2.806998 6.776148 8.654805 8.139073 5.987237 4.976781 9.910739 9.112817 7.221324 6.910714 9.220958 8.519243 7.178408 1.779559 0.000000 6.209871 4.411130 2.122299 2.539573 6.822151 8.320803 6.621087 9.224511 7.726380 9.092116 5.008914 5.013526 4.078588 6.340674 2.203207 1.104980 3.544298 4.842966 2.639487 6.847944 6.206813 4.765943 6.604390 8.640309 8.643218 6.970074 5.616990 10.269992 9.185931 7.603073 7.879143 9.889098 9.433217 7.131396 2.485493 2.533501 0.000000 5.163174 3.150748 2.104420 2.894173 5.469938 6.995867 5.270294 7.736936 6.220441 7.608571 4.050675 4.568981 4.076827 5.982060 2.201407 1.106176 2.823196 5.230075 2.751624 6.814406 6.497890 4.263427 5.103283 7.350692 7.466171 5.828556 4.254259 8.812840 7.594062 5.959983 6.441667 8.335702 8.081109 6.569203 2.560600 3.102490 1.798217 0.000000 4.042082 3.511137 2.636597 4.895212 4.298477 5.685873 3.457181 6.422783 4.570057 5.904033 3.652501 4.281462 4.434449 5.357419 2.170059 2.810133 1.106073 5.618708 3.926391 6.357195 6.474959 2.184805 4.572056 6.391847 5.764318 3.502297 2.506379 7.424727 6.704641 4.863062 4.509303 6.731741 6.005074 5.640650 3.089133 2.526798 3.836953 3.127357 0.000000 4.887273 3.749341 3.367418 5.188681 4.717995 6.172270 3.824193 6.596274 4.477337 5.995026 4.400221 5.332307 5.407625 6.565195 2.176425 2.795630 1.109335 6.696307 4.547486 7.649841 7.710342 2.184441 4.633645 6.877787 6.514813 4.277734 2.732240 7.675770 6.624373 4.398560 4.338562 6.616751 6.356590 6.823805 2.533660 3.095202 3.806216 2.589054 1.775436 0.000000 5.814186 5.037921 3.694544 2.818417 7.151294 8.186347 7.687463 9.590572 9.168100 10.018777 4.699279 3.439625 2.166361 3.912952 5.886692 4.795691 6.627769 1.094666 2.651812 3.441050 2.181738 7.903834 7.190181 8.061553 8.255044 7.745694 7.179987 10.363650 9.743526 9.305762 9.689022 11.048849 10.154836 5.005592 6.717544 5.680564 4.598280 5.314488 6.074940 7.048810 0.000000 4.797679 5.798929 6.079191 6.222620 6.231600 6.459611 7.138829 8.005100 8.562204 8.750931 4.694874 3.448156 3.931880 2.174378 8.298455 7.563017 8.248277 3.439121 5.433213 1.095111 2.180971 9.328239 6.691956 6.094172 6.143680 6.872926 7.267933 8.371154 8.457124 9.006422 9.266687 9.831551 8.610271 2.516046 9.368276 8.137440 7.929066 7.889093 7.257961 8.607003 4.349803 0.000000 6.096113 6.212120 5.560918 5.113144 7.581595 8.212243 8.330138 9.743218 9.842432 10.359546 5.424817 3.933009 3.444842 3.438031 7.821258 6.911318 8.241765 2.174982 4.662744 2.181743 1.095205 9.405691 7.841215 7.923729 8.057953 8.181062 8.130543 10.296946 10.057682 10.155065 10.458010 11.443317 10.326649 4.350005 8.786030 7.530868 6.925800 7.398073 7.441485 8.702727 2.512517 2.517388 0.000000 5.902707 5.668418 5.068000 7.261729 5.644554 6.799782 4.269658 7.051498 4.662156 6.010067 5.889952 6.703505 6.966280 7.649480 3.532004 4.768845 2.201612 8.123666 6.405112 8.698357 8.917882 1.105643 5.974462 7.740412 6.807445 4.187266 3.521104 7.993565 7.383787 5.026728 4.010170 6.542605 6.001019 7.736109 3.816199 3.822943 5.687074 4.949482 2.535766 2.532130 8.550159 9.505717 9.861868 0.000000 6.412768 6.045755 4.570980 6.784896 6.555001 7.791247 5.380711 8.319302 6.122159 7.438256 6.162556 6.607250 6.573345 7.552862 2.835340 4.270253 2.197852 7.524413 5.954462 8.372025 8.367045 1.106499 6.923054 8.636871 7.700368 5.161018 4.553585 9.259091 8.697672 6.517594 5.614787 8.100144 7.345179 7.842616 3.163992 2.622346 4.973364 4.826775 2.548531 3.110399 7.790352 9.202933 9.195710 1.786175 0.000000 6.984903 6.191470 5.030034 6.999412 6.845670 8.162319 5.632236 8.462825 6.061141 7.519670 6.639622 7.338590 7.270071 8.460576 2.836385 4.258272 2.200546 8.364475 6.383067 9.399071 9.362041 1.106831 6.970391 9.011393 8.287643 5.725988 4.689058 9.471035 8.643481 6.184678 5.486429 8.013113 7.645488 8.741404 2.614442 3.171568 4.945549 4.493674 3.111597 2.553171 8.574633 10.308854 10.249209 1.786997 1.786327 0.000000 C18H24O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.19019999999983 AuxInfo=1/0/N:22,17,15,10,8,9,21,20,6,7,18,14,16,5,13,12,19,11,4,2,3,1/E:(5,6)(9,10)/CRV:7.3,8.3,11.3,12.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:46OO1OO1CCCCCCC3C3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s2;s11;s12;s12;;s3s15;s15;s13;s3s4s13;s14;s18s20;s17;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s15;s16;s16;s17;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3067977 0.1950357 0.1324868 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= 16290 NPrTT= 82344 LenC2= 14139 LenP2D= 43536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.18D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 260 260 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -999.446955116216 -999.322727821960 0.124227294256 -999.692835190522 -0.370107368562 -999.760131906823 -0.067296716301 -999.937072713084 -0.176940806261 -999.945660743356 -0.008588030273 -999.946822720020 -0.001161976664 -999.947167502362 -0.000344782342 -999.947220049518 -0.000052547156 -999.947225408435 -0.000005358917 -999.947253393779 -0.000027985344 -999.947253608970 -0.000000215191 -999.947253564952 0.000000044018 -999.947253677970 -0.000000113017 -999.947253702856 -0.000000024886 -999.947253703430 -0.000000000575 -999.947253703472 -0.000000000041 -999.947253703486 -0.000000000015 -999.947253703 18 9.949534562730e+02 -5.983407091468e+03 2.162917286756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659646887. IVT= 239386 IEndB= 239386 NGot= 2818572288 MDV= 2168657822 LenX= 2168657822 LenY= 2168585557 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= 36046 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420970. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 3.51D+02 6.42D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 1.28D+02 1.97D+00. 138 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 4.16D-01 6.52D-02. 138 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.30D-04 8.42D-04. 75 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 1.93D-08 9.17D-06. 4 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 2.77D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 1.06D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 633 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.732 -13.495 222.187 1.309 24.126 150.590 399.891 -10.738 363.802 16.061 80.462 297.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4049.200S 2017-04-14T10:52:08.000+02:00 -18.80198 -18.79556 -18.75829 -18.75303 -10.02963 -10.02465 -9.95676 -9.94437 -9.93859 -9.93787 -9.92459 -9.92282 -9.92277 -9.92228 -9.89902 -9.89883 -9.89751 -9.89532 -9.89530 -9.89521 -9.88708 -9.88009 -1.00433 -0.99829 -0.92729 -0.92170 -0.79904 -0.75980 -0.72477 -0.71050 -0.70315 -0.67659 -0.67454 -0.65945 -0.60747 -0.58770 -0.56303 -0.55813 -0.55413 -0.52765 -0.51393 -0.50254 -0.49773 -0.47981 -0.45665 -0.43357 -0.43011 -0.42106 -0.41741 -0.40720 -0.40315 -0.39971 -0.39576 -0.39191 -0.38827 -0.38368 -0.37498 -0.36186 -0.36005 -0.34974 -0.34249 -0.33943 -0.33640 -0.33313 -0.32486 -0.32374 -0.31921 -0.30621 -0.30543 -0.29473 -0.29319 -0.28351 -0.28238 -0.27831 -0.27672 -0.27372 -0.25172 -0.24756 -0.24294 -0.24089 -0.22614 -0.21756 -0.09200 -0.06322 -0.02358 -0.00373 0.04820 0.06000 0.07914 0.08570 0.09396 0.09764 0.09856 0.10208 0.10746 0.10996 0.11291 0.12077 0.12670 0.13191 0.13604 0.13770 0.14347 0.14846 0.15331 0.15844 0.16434 0.17075 0.17219 0.17556 0.18226 0.18307 0.18707 0.19139 0.19559 0.19670 0.19889 0.20445 0.21059 0.21118 0.21381 0.21786 0.22173 0.22875 0.23205 0.23344 0.24970 0.25016 0.25699 0.26329 0.27067 0.27535 0.28253 0.28499 0.28558 0.29225 0.30278 0.30494 0.30960 0.31206 0.31658 0.32038 0.32406 0.33009 0.33967 0.34357 0.34968 0.35449 0.35703 0.36036 0.36358 0.37091 0.37880 0.38583 0.38896 0.39661 0.40294 0.40489 0.40936 0.41548 0.42647 0.43015 0.43372 0.44364 0.44998 0.45752 0.46197 0.46534 0.47591 0.48543 0.48990 0.49328 0.50334 0.51332 0.52244 0.54028 0.55745 0.56617 0.57674 0.58096 0.61117 0.61946 0.63877 0.64569 0.67279 0.69225 0.69733 0.70362 0.71224 0.73039 0.74247 0.76747 0.79585 0.83413 0.83860 0.84666 0.85368 0.87759 0.88130 0.89266 0.92228 0.92689 0.93260 0.94433 0.94555 0.95411 0.96585 0.97276 0.98085 0.98443 0.99585 1.01486 1.02438 1.02757 1.03808 1.04991 1.06251 1.08749 1.09539 1.10658 1.11099 1.11848 1.12536 1.13750 1.15139 1.16564 1.17073 1.17770 1.17963 1.20302 1.21028 1.22544 1.23415 1.28046 1.29969 1.30914 1.34450 1.38345 1.39890 1.42286 1.45180 1.47145 1.67125 1.70941 1.78380 1.82926 22.28063 22.46159 22.48240 22.48607 22.54926 22.56832 22.57279 22.57942 22.59465 22.59872 22.63983 22.65696 22.66477 22.66839 22.67431 22.68689 22.69338 22.77567 41.51519 41.53239 41.55127 41.59124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O C C 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 -0.302490 -0.248283 -0.263090 -0.236947 0.054172 -0.448289 -0.440210 -0.396277 -0.402092 -0.387889 0.181716 0.097096 0.232576 -0.334789 -0.373258 -0.262655 -0.328610 -0.377867 0.154454 -0.223309 -0.220576 -0.691332 0.234264 0.212768 0.206056 0.203229 0.243947 0.206388 0.198623 0.199931 0.206122 0.204247 0.191244 0.272748 0.189222 0.206595 0.234472 0.228977 0.222745 0.188115 0.262470 0.235901 0.237576 0.214754 0.211828 0.205728 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 21 22 O O O O C C C C C C C C C C C C C C C C C C -0.302490 -0.248283 -0.263090 -0.236947 0.288436 -0.029465 0.006966 0.008734 0.003961 0.007602 0.181716 0.097096 0.232576 -0.062042 0.022559 0.200793 0.082250 -0.115396 0.154454 0.012591 0.017000 -0.059022 0.00000 -1.05458632e+00 -2.90049226e-01 -1.07584832e+00 2.50732000e+02 -1.34951472e+01 2.22186697e+02 1.30875621e+00 2.41262039e+01 1.50590101e+02 -28.7296 -17.8459 -1.0593 0.0007 0.0008 0.0009 6.2960 9.2824 29.8646 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.4059 -11.7806 29.6892 36.1598 43.9020 49.0969 60.2593 79.4330 96.1944 103.2480 132.4353 165.4139 189.1683 210.6166 216.8823 222.3671 229.7046 254.7966 259.0161 295.6472 324.9972 327.6561 339.9268 372.7486 418.8941 435.0953 438.5252 451.6013 481.1690 499.2881 543.3413 573.0405 642.5050 669.6609 679.6824 701.5937 729.0569 771.4478 781.3612 786.1292 789.0528 796.6879 805.5931 826.6637 839.7818 847.7107 880.4028 895.8913 897.6625 908.6471 916.0608 924.0473 951.9795 974.5548 998.5975 1002.5724 1026.1473 1031.8125 1035.2743 1044.5462 1053.1999 1070.8349 1078.7936 1083.3916 1109.8829 1120.8823 1126.6904 1138.1804 1152.7824 1176.6300 1198.7642 1213.7283 1227.7094 1240.0137 1242.0085 1244.5875 1254.6533 1260.7545 1278.2657 1287.8470 1303.6659 1304.0335 1308.8932 1332.3627 1337.4304 1340.3065 1349.9944 1359.2687 1361.9458 1365.4008 1380.4812 1389.6961 1429.0696 1450.8125 1464.5410 1464.7446 1466.4957 1468.8114 1473.2498 1473.7455 1475.8748 1477.2845 1482.0173 1485.1012 1577.7878 1600.4023 1612.4308 1619.9440 2970.0094 2971.2642 2972.8164 2973.9444 2974.0933 2978.9566 2986.3470 2988.6704 3003.0427 3012.0957 3024.4082 3035.1704 3036.7884 3044.8714 3045.2085 3055.5627 3065.8162 3069.7035 3070.6430 3074.6933 3136.8220 3151.7167 3166.6316 3181.3075 2.3977 2.9310 4.0644 4.8303 4.7631 3.5505 3.6024 3.2653 4.1041 4.2762 4.0320 4.4521 4.8503 3.0575 2.1050 1.4201 2.9027 2.5700 3.2949 5.1733 4.5807 1.9166 5.6576 4.8937 3.8437 2.8455 3.7586 2.7416 2.8336 2.4136 3.7588 3.4194 6.4715 6.0074 6.0526 4.6802 1.3286 2.1563 3.9204 1.8847 1.4590 2.0998 3.2557 2.5080 2.4935 2.8269 1.7786 1.5954 1.4771 1.8280 3.5477 1.7352 1.2950 1.3999 2.7675 1.3501 3.3225 4.6976 3.3425 1.9597 1.0863 2.0779 2.8946 1.3866 2.6786 1.8774 2.0522 1.7883 2.3086 1.0597 1.5104 1.3056 3.2413 1.5490 1.3236 1.8987 1.2817 1.3245 1.5704 1.1053 1.2527 1.2842 1.3188 1.3603 1.5084 1.4598 1.5308 1.4143 1.4768 1.6463 10.1934 1.2176 2.2089 1.0815 1.0874 1.0890 1.0912 1.1313 1.0676 1.0742 2.3243 1.0562 1.0976 1.0766 7.3776 7.3063 9.2867 11.6167 1.0385 1.0653 1.0619 1.0586 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