Gaussian 09 GINC-KIMIK2024 CBGUSER 000103377 EM64L-G09RevD.01 29-Jul-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 212.15929999999992 0 1 AuxInfo=1/0/N:15,16,12,11,13,14,9,8,6,17,7,10,5,4,3,2,1/CRV:6.3,10.3,12.3,16.1/rA:41OO1CCCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s3;s6s7;s4;s3;s4;s8;s10s13;s7;s10;s1s2;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28352.inp" -scrdir="/scratch/" chk=000103377.chk nprocshared=4 mem=7GB #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 000103377 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 5 17 17 4 5 8 11 6 10 12 7 18 9 19 20 9 15 21 13 22 23 24 25 14 16 26 27 28 29 30 31 14 32 33 34 35 36 37 38 39 40 41 1.4288 1.3603 1.2211 1.5932 1.5678 1.5549 1.5611 1.5582 1.5481 1.5533 1.5421 1.0995 1.5274 1.0972 1.0977 1.5282 1.5326 1.0976 1.5267 1.0914 1.0969 1.0968 1.0971 1.3463 1.5098 1.0943 1.0957 1.0963 1.0965 1.0936 1.0962 1.4938 1.0964 1.0962 1.0876 1.0968 1.0913 1.0927 1.0943 1.0936 1.0958 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 8 3 3 3 6 6 10 1 1 1 3 3 7 4 4 4 9 9 19 5 5 5 9 9 15 3 3 3 13 13 22 6 6 6 7 7 24 4 4 14 3 3 3 26 26 27 4 4 4 29 29 30 8 8 8 14 14 32 10 10 13 7 7 7 35 35 36 10 10 10 38 38 39 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 5 8 11 8 11 11 6 10 12 10 12 12 3 7 18 7 18 18 9 19 20 19 20 20 9 15 21 15 21 21 13 22 23 22 23 23 7 24 25 24 25 25 14 16 16 26 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33 13 34 34 35 36 37 36 37 37 38 39 40 39 40 40 2 41 41 115.5155 111.3229 109.5438 111.4908 111.0523 106.4893 106.8259 109.9519 111.7639 110.3705 107.0937 108.5178 109.0352 110.3207 110.1982 106.1591 117.2462 106.2596 105.9142 114.0886 110.2997 110.184 109.0985 107.4361 105.3301 111.1392 115.8046 108.0287 111.5829 105.1244 104.2992 113.141 110.5564 111.1326 107.2703 108.5032 105.9053 113.0253 109.349 109.2099 109.1754 110.1165 105.7012 122.5317 118.6901 118.7722 112.5292 111.6777 111.1278 107.0024 107.3952 106.8022 111.5089 112.5346 111.666 106.3931 107.0084 107.3949 113.1463 108.7801 110.3058 109.1366 108.8031 106.445 124.9774 119.5746 115.448 109.5284 112.7569 113.0111 106.1353 106.8464 108.1735 110.8021 111.0592 112.0976 108.8129 107.0313 106.8479 127.4172 108.3723 123.7811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 17 17 17 5 5 41 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 8 8 8 3 3 3 10 10 10 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 10 10 10 1 1 1 3 3 3 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 15 15 15 21 21 21 5 5 5 9 9 9 21 21 21 3 3 3 22 22 22 23 23 23 4 4 16 16 4 4 4 14 14 14 8 8 32 32 33 33 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 5 5 5 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 3 7 18 2 41 1 6 10 12 6 10 12 6 10 12 1 7 18 1 7 18 1 7 18 13 22 23 13 22 23 13 22 23 26 27 28 26 27 28 26 27 28 9 19 20 9 19 20 9 19 20 14 16 14 16 14 16 29 30 31 29 30 31 29 30 31 9 15 21 9 15 21 9 15 21 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 35 36 37 35 36 37 35 36 37 14 32 33 14 32 33 14 32 33 13 34 13 34 38 39 40 38 39 40 10 34 10 34 10 34 174.8966 -54.0754 60.1784 -30.0003 157.3613 -171.5874 -47.7323 -166.5247 71.9516 75.481 -43.3114 -164.8352 -166.4927 74.7149 -46.8089 173.9732 46.7566 -71.3722 51.6264 -75.5902 166.281 -64.3122 168.4712 50.3424 58.0399 -62.2969 -179.6025 -178.5871 61.0761 -56.2295 -62.8564 176.8067 59.5012 -49.3628 71.005 -169.8456 -170.9707 -50.6028 68.5465 70.2851 -169.347 -50.1977 54.4142 -68.7827 175.3485 176.0371 52.8401 -63.0287 -66.3914 170.4117 54.5428 15.6563 -165.2507 -104.8196 74.2733 137.9481 -42.9589 -168.0367 -48.5683 72.3026 -47.4902 71.9782 -167.1509 68.8357 -171.6959 -50.825 -174.6148 -45.931 70.5486 -47.3388 81.3451 -162.1753 70.9756 -160.3405 -43.8609 -56.8054 65.0312 -179.7493 67.0408 -171.1226 -55.9032 -179.2557 -57.4191 57.8003 50.481 -71.4531 172.9201 -80.4275 157.6384 42.0116 167.1113 45.1772 -70.4495 164.6943 -77.3662 45.7007 -66.8394 51.1001 174.167 46.1392 164.0787 -72.8544 -42.0322 -163.4942 80.1047 80.1594 -41.3026 -157.7036 -165.8444 72.6936 -43.7075 0.8817 -179.2368 -178.2106 1.6709 67.4588 -53.6014 -173.0426 -113.4136 125.5262 6.0849 12.0477 -167.8382 133.3088 -46.5771 -110.9253 69.1888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10746 LenP2D= 35857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 9.56D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00266 0.00271 0.00388 0.00505 0.00590 0.00637 0.00723 0.00929 0.01055 0.01297 0.01613 0.01837 0.02226 0.02528 0.03217 0.03657 0.03687 0.03845 0.04012 0.04326 0.04445 0.04540 0.04777 0.04845 0.05001 0.05158 0.05278 0.05308 0.05365 0.05444 0.05513 0.05560 0.05638 0.05677 0.05880 0.06198 0.06421 0.06979 0.07108 0.07132 0.07877 0.08247 0.08286 0.08328 0.08502 0.09349 0.09492 0.09699 0.11073 0.11554 0.12586 0.13923 0.15252 0.15825 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16013 0.16029 0.16040 0.16063 0.16234 0.17020 0.17954 0.18742 0.19304 0.20695 0.22275 0.22764 0.23351 0.25203 0.25885 0.26533 0.26829 0.27031 0.27419 0.27715 0.28275 0.28836 0.29169 0.29415 0.29819 0.31455 0.32005 0.33588 0.33669 0.33888 0.33956 0.34001 0.34016 0.34037 0.34042 0.34072 0.34083 0.34104 0.34110 0.34146 0.34159 0.34219 0.34299 0.34360 0.34408 0.34470 0.34505 0.34716 0.34787 0.35129 0.35897 0.36300 0.52842 0.54229 0.93166 RFO step: Lambda=-8.78949937D-08. 1 2 0.00065371 0.00000038 0.00000029 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.86022 2.61150 2.35978 3.01511 2.94891 2.94579 2.94251 2.96959 2.92748 2.95039 2.93426 2.09351 2.92014 2.09062 2.09233 2.93787 2.92636 2.09571 2.91373 2.08431 2.08793 2.09290 2.09267 2.57660 2.87768 2.08495 2.08787 2.08727 2.08766 2.08560 2.08554 2.86057 2.09526 2.09910 2.07929 2.08946 2.08475 2.08592 2.09126 2.09284 2.08631 2.09298 2.04541 1.89831 1.91393 1.93686 1.95239 1.87101 1.89136 1.91676 1.92693 1.93400 1.88484 1.89761 1.90275 1.86549 1.90387 1.84265 2.08575 1.89204 1.86018 1.98311 1.90443 1.89813 1.91726 1.90564 1.85049 1.87935 2.03402 1.83656 1.95935 1.88323 1.86230 1.95006 1.92451 1.90400 1.88699 1.93105 1.86538 1.95738 1.91669 1.91298 1.91538 1.90168 1.85695 2.14564 2.05048 2.08684 1.94074 1.94939 1.92199 1.88038 1.89177 1.87729 1.92944 1.95784 1.94528 1.87008 1.88014 1.87746 1.94486 1.91303 1.93507 1.91352 1.91542 1.83900 2.17993 2.06635 2.03690 1.90798 1.96898 1.94306 1.87233 1.88453 1.88382 1.95598 1.95364 1.93092 1.86155 1.87882 1.87894 2.20713 1.89123 2.18482 2.48801 -1.51729 0.47586 0.00002 -3.13795 -3.13739 -0.86383 -2.94035 1.23295 1.27625 -0.80026 -2.91015 -2.91795 1.28872 -0.82118 3.06923 0.89879 -1.23518 0.95253 -1.21791 2.93130 -1.11851 2.99423 0.86027 1.09291 -1.00610 -3.04962 -3.08263 1.10155 -0.94197 -1.02370 -3.12271 1.11695 -0.86976 1.23150 -2.96700 -2.94043 -0.83917 1.24551 1.23265 -2.94928 -0.86460 0.98402 -1.16181 3.11024 3.08622 0.94039 -1.07074 -1.13472 3.00263 0.99150 0.28712 -2.87729 -1.80870 1.31008 2.41554 -0.74886 -2.96947 -0.88336 1.22317 -0.86131 1.22480 -2.95186 1.18957 -3.00750 -0.90097 -3.06003 -0.84114 1.21770 -0.90817 1.31072 -2.91363 1.24142 -2.82287 -0.76404 -1.02660 1.10797 -3.14115 1.11217 -3.03644 -1.00238 3.13453 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-0.00019 -0.00012 0.00015 0.00030 0.00013 0.00021 0.00036 0.00020 0.00003 0.00018 0.00002 -0.00069 -0.00076 -0.00072 -0.00079 -0.00086 -0.00082 -0.00061 -0.00068 -0.00064 0.00001 0.00010 0.00014 0.00001 0.00009 0.00013 -0.00013 -0.00005 0.00000 -0.00049 -0.00007 -0.00049 -0.00007 -0.00044 -0.00002 -0.00095 -0.00088 -0.00092 -0.00084 -0.00078 -0.00081 -0.00095 -0.00088 -0.00092 0.00031 0.00051 0.00039 0.00028 0.00048 0.00036 0.00024 0.00044 0.00032 -0.00007 -0.00016 -0.00011 -0.00016 -0.00026 -0.00020 -0.00015 -0.00024 -0.00018 -0.00003 -0.00006 0.00010 -0.00010 -0.00013 0.00003 -0.00001 -0.00003 0.00013 0.00043 0.00062 0.00049 0.00062 0.00080 0.00068 0.00049 0.00068 0.00056 -0.00033 -0.00031 -0.00032 -0.00045 -0.00042 -0.00043 -0.00036 -0.00033 -0.00034 0.00028 0.00037 -0.00015 -0.00006 -0.00046 -0.00038 -0.00038 -0.00005 0.00002 0.00003 0.00018 0.00009 0.00015 0.00006 0.00010 0.00001 2.85993 2.61157 2.35975 3.01514 2.94902 2.94576 2.94254 2.96968 2.92745 2.95045 2.93432 2.09345 2.92002 2.09056 2.09227 2.93777 2.92626 2.09569 2.91367 2.08426 2.08789 2.09285 2.09265 2.57663 2.87762 2.08492 2.08786 2.08722 2.08764 2.08556 2.08551 2.86051 2.09527 2.09905 2.07926 2.08943 2.08465 2.08591 2.09126 2.09283 2.08624 2.09293 2.04531 1.89836 1.91400 1.93698 1.95232 1.87097 1.89122 1.91679 1.92694 1.93408 1.88478 1.89764 1.90266 1.86539 1.90395 1.84272 2.08579 1.89204 1.86011 1.98310 1.90439 1.89815 1.91723 1.90573 1.85047 1.87944 2.03394 1.83660 1.95949 1.88311 1.86222 1.94990 1.92452 1.90410 1.88695 1.93107 1.86546 1.95741 1.91677 1.91310 1.91525 1.90164 1.85690 2.14560 2.05051 2.08687 1.94069 1.94932 1.92212 1.88039 1.89176 1.87729 1.92942 1.95787 1.94526 1.87012 1.88014 1.87743 1.94484 1.91301 1.93516 1.91351 1.91540 1.83897 2.17995 2.06636 2.03686 1.90811 1.96906 1.94298 1.87236 1.88445 1.88373 1.95599 1.95360 1.93095 1.86151 1.87886 1.87894 2.20724 1.89146 2.18448 2.48924 -1.51602 0.47711 0.00092 -3.13731 -3.13770 -0.86366 -2.94012 1.23323 1.27642 -0.80005 -2.90988 -2.91783 1.28889 -0.82094 3.06894 0.89844 -1.23545 0.95216 -1.21834 2.93096 -1.11865 2.99404 0.86015 1.09306 -1.00581 -3.04949 -3.08241 1.10191 -0.94178 -1.02367 -3.12253 1.11697 -0.87045 1.23074 -2.96772 -2.94122 -0.84003 1.24469 1.23204 -2.94995 -0.86524 0.98404 -1.16171 3.11038 3.08623 0.94048 -1.07061 -1.13485 3.00259 0.99149 0.28663 -2.87735 -1.80920 1.31001 2.41510 -0.74888 -2.97042 -0.88424 1.22225 -0.86215 1.22403 -2.95267 1.18862 -3.00839 -0.90189 -3.05972 -0.84062 1.21809 -0.90790 1.31120 -2.91328 1.24166 -2.82243 -0.76372 -1.02667 1.10781 -3.14126 1.11201 -3.03670 -1.00258 3.13439 -1.01431 1.01980 0.91183 -1.22351 3.03300 -1.34994 2.79790 0.77123 2.88616 0.75081 -1.27586 2.81824 -1.38315 0.73776 -1.28592 0.79587 2.91678 0.77358 2.85537 -1.30691 -0.79618 -2.91741 1.34282 1.32455 -0.79668 -2.81964 -2.92134 1.24061 -0.78234 -0.00715 3.14109 -3.12590 0.02234 1.15749 -0.93309 -3.02864 -2.00571 2.18690 0.09134 0.25741 -2.89073 2.37835 -0.76979 -1.89290 1.24215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000012 0.005609 0.000654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.490036e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 16 16 17 5 17 17 4 5 8 11 6 10 12 7 18 9 19 20 9 15 21 13 22 23 24 25 14 16 26 27 28 29 30 31 14 32 33 34 35 36 37 38 39 40 41 1.5136 1.3819 1.2487 1.5955 1.5605 1.5588 1.5571 1.5714 1.5492 1.5613 1.5527 1.1078 1.5453 1.1063 1.1072 1.5547 1.5486 1.109 1.5419 1.103 1.1049 1.1075 1.1074 1.3635 1.5228 1.1033 1.1049 1.1045 1.1047 1.1036 1.1036 1.5137 1.1088 1.1108 1.1003 1.1057 1.1032 1.1038 1.1066 1.1075 1.104 1.1076 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 4 5 5 8 3 3 3 6 6 10 1 1 1 3 3 7 4 4 4 9 9 19 5 5 5 9 9 15 3 3 3 13 13 22 6 6 6 7 7 24 4 4 14 3 3 3 26 26 27 4 4 4 29 29 30 8 8 8 14 14 32 10 10 13 7 7 7 35 35 36 10 10 10 38 38 39 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 5 8 11 8 11 11 6 10 12 10 12 12 3 7 18 7 18 18 9 19 20 19 20 20 9 15 21 15 21 21 13 22 23 22 23 23 7 24 25 24 25 25 14 16 16 26 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33 13 34 34 35 36 37 36 37 37 38 39 40 39 40 40 2 41 41 117.1932 108.7652 109.66 110.9736 111.8636 107.201 108.367 109.8223 110.4049 110.81 107.9934 108.7251 109.0198 106.8848 109.0835 105.5763 119.5046 108.4057 106.5807 113.6236 109.116 108.7551 109.8512 109.185 106.0253 107.6787 116.541 105.227 112.2625 107.901 106.702 111.7302 110.2665 109.0913 108.1164 110.6411 106.8783 112.1496 109.8184 109.6057 109.7434 108.9585 106.3954 122.9359 117.484 119.5674 111.1961 111.6919 110.1221 107.738 108.3905 107.5609 110.5487 112.176 111.4566 107.1474 107.7242 107.5705 111.4321 109.6083 110.8714 109.6365 109.7455 105.3669 124.9006 118.3929 116.7055 109.3194 112.814 111.329 107.2764 107.9757 107.9351 112.0694 111.9353 110.6334 106.6587 107.6483 107.6554 126.4593 108.3596 125.1808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 17 17 17 5 5 41 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 8 8 8 3 3 3 10 10 10 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 10 10 10 1 1 1 3 3 3 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 15 15 15 21 21 21 5 5 5 9 9 9 21 21 21 3 3 3 22 22 22 23 23 23 4 4 16 16 4 4 4 14 14 14 8 8 32 32 33 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 5 5 5 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 3 7 18 2 41 1 6 10 12 6 10 12 6 10 12 1 7 18 1 7 18 1 7 18 13 22 23 13 22 23 13 22 23 26 27 28 26 27 28 26 27 28 9 19 20 9 19 20 9 19 20 14 16 14 16 14 16 29 30 31 29 30 31 29 30 31 9 15 21 9 15 21 9 15 21 7 24 25 7 24 25 7 24 25 6 24 25 6 24 25 6 24 25 35 36 37 35 36 37 35 36 37 14 32 33 14 32 33 14 32 33 13 34 13 34 38 39 40 38 39 40 10 34 10 34 10 142.5526 -86.9343 27.265 0.0012 -179.7914 -179.7592 -49.4938 -168.4694 70.6426 73.124 -45.8515 -166.7396 -167.1863 73.8381 -47.0499 175.8541 51.4968 -70.7706 54.576 -69.7813 167.9513 -64.0858 171.557 49.2896 62.619 -57.6455 -174.7306 -176.6214 63.1141 -53.971 -58.6539 -178.9184 63.9965 -49.8337 70.5597 -169.9968 -168.4745 -48.0811 71.3624 70.6254 -168.9811 -49.5377 56.3803 -66.5667 178.2038 176.8276 53.8806 -61.3489 -65.0148 172.0382 56.8087 16.4507 -164.8563 -103.631 75.062 138.4004 -42.9066 -170.1382 -50.6129 70.0823 -49.3494 70.1759 -169.1289 68.1574 -172.3173 -51.622 -175.3266 -48.1935 69.769 -52.0346 75.0984 -166.939 71.1283 -161.7387 -43.7761 -58.8201 63.4822 -179.9749 63.7224 -173.9753 -57.4323 179.5956 -58.1021 58.4408 52.2462 -70.0987 173.7728 -77.34 160.3151 44.1866 165.365 43.0201 -73.1084 161.4487 -79.2843 42.2419 -73.7131 45.5539 167.0802 44.2947 163.5617 -74.912 -45.5986 -167.1377 76.9558 75.917 -45.6222 -161.5286 -167.3599 71.101 -44.8055 -0.4256 179.95 -179.0925 1.2831 66.3454 -53.44 -173.5069 -114.9158 125.2988 5.2319 14.7381 -165.6317 136.2609 -44.109 -108.461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:15,16,12,11,13,14,9,8,6,17,7,10,5,4,3,2,1/CRV:6.3,10.3,12.3,16.1/rA:41OO1CCCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s3;s6s7;s4;s3;s4;s8;s10s13;s7;s10;s1s2;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315165 0.000000 2.460804 4.299707 0.000000 3.865342 5.309380 1.593241 0.000000 1.428838 2.797029 1.567823 2.610191 0.000000 4.247656 5.375186 2.580812 1.558179 2.943463 0.000000 2.437493 3.029928 2.655203 3.071646 1.542145 2.548469 0.000000 2.892226 5.084650 1.554913 2.571703 2.574347 3.195756 3.319302 0.000000 3.785043 4.304610 3.030494 2.589174 2.532512 1.527445 1.528246 3.840215 0.000000 5.037904 6.746093 2.600773 1.548081 3.972050 2.498506 4.451322 2.893183 3.899050 0.000000 2.929653 4.675896 1.561090 2.607259 2.506882 3.957959 3.940041 2.502005 4.384932 3.252516 0.000000 4.508005 5.460598 2.583391 1.553266 3.201139 2.525452 3.750265 3.928158 3.102238 2.525410 2.942180 0.000000 4.323529 6.539077 2.571887 3.036207 3.950571 3.881539 4.712239 1.526744 4.924691 2.519779 3.014136 4.344626 0.000000 5.170678 7.180031 2.905000 2.539782 4.410608 3.438660 5.026805 2.520941 4.782478 1.346256 3.381274 3.693259 1.493752 0.000000 2.903873 3.725425 3.440301 3.988814 2.604780 3.251790 1.532631 3.406889 2.531336 5.071536 4.821981 5.015897 4.797817 5.353085 0.000000 6.420303 7.928310 3.991826 2.630663 5.234812 3.218846 5.544561 4.394698 4.650341 1.509844 4.507855 2.964690 3.881791 2.459423 6.241981 0.000000 1.360326 1.221053 3.716749 4.966544 2.359358 5.123555 2.829384 4.201839 4.289654 6.265617 4.132964 5.418540 5.664958 6.492821 3.209796 7.582893 0.000000 2.030972 2.595327 2.152255 2.888451 1.099476 3.367596 2.125298 3.481555 2.811057 4.346273 2.591281 2.901704 4.705017 4.976535 3.474704 5.439235 2.592102 0.000000 4.435689 5.794938 2.889484 2.195004 3.349987 1.097206 2.843725 2.931631 2.152592 2.671991 4.372957 3.483179 3.536016 3.246645 2.998331 3.501082 5.360129 4.038670 0.000000 5.301083 6.256944 3.540260 2.193893 3.948818 1.097698 3.470353 4.178189 2.131393 2.754923 4.769626 2.715935 4.627025 3.871816 4.176532 2.919265 6.123113 4.203522 1.745177 0.000000 2.756248 2.407298 3.544042 3.971016 2.151911 3.438169 1.097617 4.323999 2.101341 5.431638 4.616828 4.341471 5.752196 6.075759 2.093968 6.445856 2.612891 2.320091 3.839391 4.215228 0.000000 3.225037 5.233258 2.191035 2.824615 2.827627 2.879286 3.031241 1.091391 3.473756 3.172536 3.469649 4.312867 2.124017 2.902904 2.741676 4.566902 4.372938 3.851693 2.303476 3.856197 4.085322 0.000000 2.540209 4.844558 2.202476 3.541295 2.800270 4.154939 3.681130 1.096942 4.541968 3.937861 2.738378 4.757537 2.144112 3.435259 3.590376 5.445948 3.797489 3.721051 3.885244 5.187737 4.550174 1.746595 0.000000 4.167727 4.291197 3.440946 2.869890 2.858393 2.155477 2.153955 4.559134 1.096767 4.266698 4.530016 2.788448 5.592652 5.319872 3.442168 4.828302 4.541352 2.697207 3.054125 2.434691 2.319149 4.382407 5.244610 0.000000 4.587181 4.893904 4.029477 3.523706 3.482950 2.153914 2.166180 4.612224 1.097062 4.651202 5.446863 4.066611 5.666075 5.501450 2.647310 5.255317 4.928201 3.813357 2.448428 2.435217 2.501603 4.030774 5.295610 1.748622 0.000000 3.972072 5.767853 2.223420 2.800365 3.487936 4.306345 4.812151 2.851151 5.033616 2.913784 1.094305 3.094299 2.773084 2.885375 5.634685 4.032351 5.212151 3.583414 4.671725 4.973209 5.571696 3.857343 3.219323 5.179868 6.074553 0.000000 3.193661 4.425964 2.213838 2.958336 2.676891 4.267187 4.098381 3.473754 4.473015 3.826474 1.095658 2.720392 4.065335 4.231239 5.231774 4.872158 4.154896 2.288358 4.899733 4.976886 4.566219 4.341350 3.704388 4.354501 5.568048 1.760444 0.000000 2.671918 4.547806 2.207377 3.560754 2.819070 4.776692 4.320115 2.665095 5.065420 4.147551 1.096263 4.011462 3.247883 4.004724 4.996775 5.482864 3.834070 3.019760 5.049845 5.683091 4.926755 3.682073 2.441624 5.293344 6.088029 1.765387 1.759737 0.000000 5.465361 6.249672 3.542953 2.205449 4.091240 2.681446 4.327878 4.761672 3.321412 2.856047 4.019268 1.096544 5.064428 4.170711 5.557974 2.750808 6.303622 3.791951 3.674847 2.410494 4.865067 4.988829 5.677874 2.882306 4.088929 4.063224 3.790464 5.096632 0.000000 4.104380 4.645417 2.764059 2.215973 2.827705 2.892609 3.361637 4.271592 2.898337 3.496314 3.071296 1.093587 4.982880 4.577029 4.802184 4.041166 4.797234 2.212282 3.915961 3.203199 3.707309 4.640217 4.943355 2.323984 3.893453 3.527563 2.564798 4.022400 1.753629 0.000000 4.913693 5.981960 2.942195 2.207134 3.783383 3.488873 4.624318 4.229844 4.153960 2.713241 2.728330 1.096170 4.393565 3.705710 5.864715 3.059399 5.892184 3.413325 4.336203 3.676887 5.210770 4.827848 4.979544 3.842783 5.145531 2.590499 2.407068 3.800896 1.762724 1.764730 0.000000 4.953371 7.196842 3.488824 3.905597 4.709348 4.458246 5.268735 2.147283 5.504443 3.278322 4.058302 5.313079 1.096398 2.123007 5.045623 4.500149 6.238765 5.578197 3.861669 5.167719 6.328729 2.322642 2.545666 6.299328 6.096562 3.846056 5.124750 4.159899 5.951389 5.958601 5.433682 0.000000 4.541133 6.788444 2.989579 3.666282 4.366782 4.755835 5.385265 2.166614 5.722571 3.157456 2.851542 4.736098 1.096208 2.118615 5.570503 4.439400 5.887277 4.999535 4.546890 5.502497 6.355407 3.017272 2.383105 6.283163 6.554295 2.412123 3.911302 2.868451 5.549638 5.334879 4.548019 1.756204 0.000000 6.219440 8.261480 3.982860 3.527277 5.497359 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4.280715 1.557111 2.597850 2.509358 3.962886 3.971843 2.526715 4.405971 3.209220 0.000000 4.517284 5.199626 2.598710 1.561280 3.149242 2.546030 3.781223 3.950852 3.109434 2.532578 2.946712 0.000000 4.306067 6.454529 2.566545 3.072426 3.954622 3.924159 4.748101 1.541877 4.981204 2.551923 2.983192 4.385209 0.000000 5.165653 7.067111 2.892650 2.560431 4.393841 3.472043 5.065621 2.524779 4.830341 1.363476 3.342436 3.721623 1.513749 0.000000 2.971273 4.335356 3.446105 4.000066 2.637788 3.259300 1.548562 3.358115 2.576654 5.080244 4.829065 5.039448 4.791461 5.355264 0.000000 6.424930 7.779847 3.980888 2.626069 5.186825 3.242071 5.579695 4.406094 4.675506 1.522803 4.467898 2.950309 3.933223 2.495414 6.262522 0.000000 1.381947 1.248743 3.661484 4.964572 2.472328 5.344538 3.241679 4.272106 4.619575 6.229443 3.794989 5.280815 5.629604 6.454122 3.832890 7.542104 0.000000 2.102066 2.400822 2.180401 2.866146 1.107837 3.351718 2.149440 3.518030 2.790036 4.322890 2.626477 2.854739 4.730030 4.980686 3.521112 5.398168 2.506779 0.000000 4.450326 6.021169 2.867451 2.198179 3.304192 1.106308 2.848682 2.870235 2.184679 2.695720 4.347049 3.502781 3.550704 3.264374 2.974939 3.545417 5.639274 4.018622 0.000000 5.356844 6.421949 3.548432 2.194127 3.924571 1.107214 3.522034 4.155034 2.176760 2.752724 4.768075 2.736163 4.650667 3.876364 4.210006 2.907222 6.353660 4.198353 1.768092 0.000000 2.757314 2.866928 3.556169 4.004065 2.132004 3.496579 1.109000 4.308236 2.169498 5.470102 4.613707 4.371175 5.770666 6.111741 2.148265 6.494816 3.005705 2.301727 3.885002 4.319180 0.000000 3.309291 5.466052 2.199470 2.793414 2.858908 2.812749 3.037516 1.102967 3.458127 3.133092 3.496341 4.296960 2.156744 2.882572 2.714500 4.529227 4.675282 3.893707 2.183602 3.774467 4.097998 0.000000 2.467146 4.797663 2.185737 3.536810 2.768667 4.109471 3.598397 1.104886 4.491711 3.954467 2.780896 4.767314 2.190717 3.474258 3.452249 5.475800 3.774612 3.721525 3.795064 5.145002 4.435088 1.773402 0.000000 4.223163 4.458229 3.469511 2.885116 2.826114 2.185159 2.192446 4.572315 1.107515 4.293584 4.546223 2.784056 5.644512 5.362990 3.504455 4.841601 4.760669 2.654581 3.098131 2.499426 2.396478 4.374159 5.203352 0.000000 4.660099 5.323044 4.066475 3.556684 3.472600 2.182330 2.182182 4.621038 1.107394 4.705426 5.476506 4.089087 5.736447 5.567084 2.693264 5.305977 5.372817 3.802027 2.501612 2.498298 2.579666 4.013447 5.240196 1.773494 0.000000 3.961708 5.369739 2.210018 2.772557 3.482766 4.290529 4.837529 2.868108 5.041134 2.834926 1.103305 3.091728 2.723309 2.808734 5.627627 3.957823 4.886711 3.611916 4.624615 4.938993 5.572464 3.857798 3.287575 5.184912 6.090292 0.000000 3.174266 3.887387 2.217441 2.947818 2.668599 4.275296 4.130951 3.501361 4.488696 3.787638 1.104852 2.713355 4.048351 4.204167 5.250744 4.826233 3.712215 2.306227 4.884110 4.984473 4.560533 4.368215 3.736367 4.361532 5.593563 1.783465 0.000000 2.631353 4.133535 2.197260 3.553793 2.839503 4.778443 4.341833 2.677595 5.085461 4.106468 1.104536 4.022298 3.188906 3.956232 4.989531 5.449501 3.422504 3.074952 5.012803 5.682047 4.904945 3.718708 2.477539 5.312201 6.114116 1.790593 1.782442 0.000000 5.496595 6.076124 3.558686 2.206555 4.053286 2.701657 4.376304 4.773301 3.341464 2.847704 4.023170 1.104744 5.096268 4.182694 5.596276 2.706662 6.246646 3.762872 3.700664 2.427020 4.934316 4.952339 5.680587 2.901697 4.124447 4.045980 3.792642 5.108716 0.000000 4.119439 4.355094 2.794623 2.226303 2.775782 2.896505 3.373610 4.299808 2.874475 3.510011 3.111614 1.103650 5.028599 4.612937 4.816884 4.033905 4.641976 2.156738 3.919393 3.219015 3.710525 4.632962 4.945972 2.281112 3.879864 3.569905 2.599292 4.066114 1.776921 0.000000 4.884114 5.550325 2.940369 2.217241 3.718443 3.517183 4.644231 4.253511 4.162657 2.726212 2.705820 1.103623 4.426279 3.735685 5.876156 3.061810 5.596794 3.349929 4.359925 3.706784 5.215100 4.819438 5.000337 3.836718 5.172371 2.576001 2.360279 3.786130 1.783477 1.780846 0.000000 4.969827 7.233942 3.513184 3.972585 4.754248 4.541344 5.344309 2.180407 5.607690 3.337437 4.043912 5.380385 1.108765 2.156118 5.078051 4.580663 6.316343 5.638424 3.922904 5.229143 6.391219 2.398340 2.601209 6.396628 6.217187 3.803530 5.124607 4.110084 6.011133 6.030790 5.486921 0.000000 4.476932 6.546085 2.969809 3.696784 4.350882 4.796346 5.401933 2.198098 5.765143 3.195036 2.794896 4.766496 1.110795 2.159037 5.551356 4.500225 5.686076 5.000958 4.563696 5.529703 6.338992 3.072653 2.457428 6.316198 6.613238 2.356901 3.865056 2.770808 5.576638 5.368747 4.567270 1.765214 0.000000 6.230491 8.148963 3.984261 3.548478 5.493786 4.369441 6.132891 3.517491 5.809032 2.120506 4.279899 4.561998 2.235885 1.100314 6.350121 2.662221 7.519787 6.058461 4.095464 4.591183 7.189688 3.806050 4.386000 6.329824 6.476529 3.567937 5.118861 4.844103 4.874359 5.535943 4.461029 2.500208 2.660250 0.000000 3.871485 4.825072 4.477726 4.854456 3.545317 3.863754 2.180260 4.442322 2.929759 5.957629 5.866582 5.779137 5.836437 6.317012 1.105693 7.013645 4.493216 4.268504 3.594458 4.650480 2.370040 3.715282 4.537203 3.782248 2.639249 6.678932 6.200677 6.049083 6.206991 5.474579 6.699548 6.060552 6.635980 7.280712 0.000000 3.563722 5.245809 3.401553 3.762279 3.093232 2.931827 2.222594 2.967394 2.763314 4.558452 4.885620 5.033627 4.205811 4.708730 1.103204 5.715449 4.647032 4.077896 2.302157 3.832542 3.082468 2.052270 3.256098 3.837003 2.820098 5.508343 5.474608 5.112681 5.515174 5.050562 5.856846 4.338801 5.100140 5.617743 1.778801 0.000000 2.535477 4.068020 3.651686 4.575345 2.803949 4.130693 2.204520 3.361844 3.529556 5.603495 4.829449 5.631844 4.834942 5.677111 1.103819 6.921466 3.328846 3.733036 3.814584 5.155336 2.600814 2.899476 3.094771 4.364990 3.767883 5.688219 5.308510 4.740240 6.330481 5.373409 6.338948 5.062631 5.447039 6.672318 1.787258 1.784784 0.000000 6.698752 7.802617 4.299834 2.975030 5.442011 3.818383 5.983696 5.003963 5.074708 2.193161 4.485205 2.717807 4.577885 3.209732 6.875112 1.106645 7.689320 5.437273 4.352105 3.458854 6.791360 5.286485 6.014179 5.008664 5.795532 3.915489 4.622675 5.526147 2.376790 3.789212 2.547167 5.360439 4.950006 3.382751 7.634599 6.464505 7.512954 0.000000 6.728984 7.973635 4.401317 2.879641 5.377824 2.946495 5.469573 4.857148 4.326821 2.192132 5.146369 3.161715 4.615469 3.267762 6.126944 1.107482 7.820561 5.584892 3.277639 2.272837 6.344332 4.754553 5.954946 4.480794 4.769660 4.813010 5.435479 6.148956 2.619213 4.134236 3.575668 5.175713 5.335024 3.492756 6.732960 5.568742 6.924273 1.775911 0.000000 7.208723 8.720798 4.749962 3.560614 6.072737 4.136776 6.483373 4.895938 5.635824 2.173173 5.153444 4.013539 4.103211 2.591130 7.007917 1.104026 8.389318 6.370330 4.218055 3.802164 7.451989 5.006824 5.943568 5.891669 6.202318 4.487598 5.627893 6.045973 3.793039 5.107069 3.994094 4.561859 4.620375 2.281500 7.774582 6.342829 7.620252 1.784475 1.785231 0.000000 2.025011 2.092788 4.414993 5.846214 3.408260 6.258651 4.142634 4.742694 5.598498 6.994020 4.417525 6.266789 6.030988 7.040995 4.427550 8.377307 1.107559 3.571810 6.429133 7.306323 3.934601 5.173623 4.015793 5.825533 6.299305 5.454506 4.449543 3.793029 7.266158 5.690570 6.507191 6.608095 5.977114 8.066311 5.062505 5.203074 3.685085 8.560983 8.716221 9.156424 0.000000 0.7511729 0.3602064 0.3324365 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= 213 214 214 214 214 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10735 LenP2D= 35776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.03D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -734.979860466013 -735.022676943207 -0.042816477193 -735.287684090344 -0.265007147138 -734.107586557909 1.180097532435 -735.282071596244 -1.174485038335 -735.422253032324 -0.140181436080 -735.423740173916 -0.001487141592 -735.424128899637 -0.000388725721 -735.424161683908 -0.000032784271 -735.424606024440 -0.000444340532 -735.424606862986 -0.000000838545 -735.424606760058 0.000000102928 -735.424607434152 -0.000000674094 -735.424607529820 -0.000000095668 -735.424607532041 -0.000000002221 -735.424607532530 -0.000000000489 -735.424607532573 -0.000000000043 -735.424607532583 -0.000000000010 -735.424607533 18 7.324299346221e+02 -4.461202217734e+03 1.618694175236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.36285265e-01 2.86714289e-02 -4.84933872e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000682883 -0.022161986 -0.021440476 -0.013314666 0.033533365 0.019380296 -0.000629042 -0.014908940 -0.000721955 -0.000545617 0.002351163 0.000526146 0.033025496 0.029964136 0.016084936 -0.000326341 0.001863108 -0.003295600 -0.007432958 0.006695703 -0.008735965 -0.000921450 0.002750943 -0.002009766 0.005159258 0.000148324 0.005887325 -0.004201646 0.003115983 0.004589886 0.000033243 0.004069215 -0.000406154 0.001390114 -0.000681576 0.000690593 -0.001212519 -0.001534049 0.002249752 -0.000464926 -0.006905519 -0.005573451 0.001866837 0.002136124 -0.005357996 -0.001824564 -0.000251009 0.001202303 -0.012044876 -0.040470455 -0.006641411 0.000370415 0.004698853 0.007180559 0.001510800 -0.004479854 -0.005194134 0.006597257 0.002692310 0.002176233 -0.005412471 -0.001447688 0.006621671 -0.001978684 0.006752372 -0.005650320 -0.006356771 -0.001890028 0.002364090 -0.000413340 0.003194253 0.007012982 -0.002748688 0.003642942 -0.004997394 0.006817820 -0.000371654 -0.001119719 -0.001953467 0.003351951 0.005333916 -0.004186608 -0.003379532 -0.003094761 0.003632940 0.004533755 -0.001547974 -0.006820868 0.000446384 0.001557384 0.001615177 -0.003993406 0.002894639 0.001747561 -0.004262574 -0.006825967 0.000625129 -0.009034074 0.003383892 0.008559881 -0.000203643 -0.001287023 -0.003172146 0.005260187 -0.001370355 0.006466177 -0.003716994 -0.004453687 -0.003580423 -0.006875638 -0.000861272 0.001457881 0.004252727 0.007791094 -0.000486091 0.009332584 0.000286213 0.003012720 -0.004118502 -0.003037575 -0.003177659 -0.004099258 -0.003590957 0.040470455 0.008449869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.443339585633 -735.443349368807 -0.000009783173 -735.443348456231 0.000000912576 -735.443349488414 -0.000001032182 -735.443349513278 -0.000000024865 -735.443349515213 -0.000000001935 -735.443349515639 -0.000000000426 -735.443349515644 -0.000000000005 -735.443349515660 -0.000000000016 -735.443349516 9 7.315811932979e+02 -4.438496066527e+03 1.607947195774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13242 0.85925 0.95114 0.90510 1.03676 1.16713 1.20692 0.20220 0.38737 0.40985 1.13256 0.85916 0.97809 0.85981 1.22542 1.11139 1.03184 0.41575 0.31342 0.30906 1.17438 0.81385 0.71572 0.58825 0.83904 0.85509 0.86823 -0.06406 -0.05161 -0.07031 1.17440 0.81380 0.71490 0.63473 0.85418 0.85247 0.85142 -0.07382 -0.03216 -0.05046 1.17452 0.81380 0.73696 0.66726 0.80200 0.76774 0.94989 0.04856 0.02622 0.17036 1.17430 0.81409 0.72013 0.66363 0.87491 0.88175 0.89608 0.13697 0.14763 0.21790 1.17432 0.81405 0.72111 0.59617 0.90346 0.85381 0.85889 0.09494 0.05789 -0.00819 1.17426 0.81411 0.71832 0.66997 0.88631 0.90361 0.87854 0.12047 0.20657 0.15058 1.17429 0.81417 0.72035 0.66081 0.85267 0.88222 0.92321 0.05176 0.15472 0.20390 1.17446 0.81392 0.75158 0.39574 0.87068 0.88002 0.79848 -0.19394 -0.04776 0.14123 1.17422 0.81421 0.71985 0.75201 0.93061 0.89854 0.88616 0.25396 0.20727 0.19176 1.17423 0.81422 0.71936 0.75891 0.92210 0.91447 0.87420 0.26198 0.24056 0.16752 1.17425 0.81419 0.72142 0.66046 0.86557 0.89724 0.91352 0.04716 0.17058 0.19862 1.17442 0.81405 0.74355 0.56991 0.90738 0.87699 0.80725 0.15373 0.12446 0.23578 1.17424 0.81431 0.72303 0.70338 0.92191 0.92581 0.86232 0.24515 0.22854 0.14893 1.17420 0.81427 0.72127 0.75110 0.89127 0.91392 0.92193 0.19378 0.24287 0.23357 1.17466 0.81411 0.81627 0.35576 0.80933 0.87935 0.77189 0.12682 0.12514 0.12697 0.51428 0.22923 0.51570 0.25852 0.51537 0.28558 0.51681 0.25456 0.51973 0.27008 0.51327 0.24971 0.51586 0.26490 0.51339 0.28321 0.51199 0.24747 0.51382 0.26334 0.51064 0.25946 0.51301 0.26024 0.51484 0.26241 0.51290 0.24740 0.51206 0.27904 0.51176 0.26440 0.51671 0.27797 0.51171 0.27067 0.51477 0.27010 0.50934 0.25612 0.51032 0.25595 0.51044 0.26650 0.51141 0.26326 0.50801 0.28986 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.258155 -0.236506 0.331406 0.260545 -0.157299 -0.527394 -0.066458 -0.522737 -0.438097 0.415585 -0.828599 -0.847552 -0.463029 -0.407526 -0.747593 -0.858173 -0.000291 0.256487 0.225775 0.199050 0.228632 0.210188 0.237022 0.219241 0.203407 0.240546 0.222847 0.229901 0.226750 0.222743 0.239698 0.208904 0.223835 0.205321 0.217619 0.215136 0.234543 0.233723 0.223058 0.225324 0.202125 0.00000 7.27048780e-01 2.52040509e-03 -5.06902398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8480 0.0064 -1.2884 2.2528 -111.1596 -100.2781 -107.9771 3.6254 7.3372 -0.1810 -4.6880 6.1935 -1.5055 3.6254 7.3372 -0.1810 18.1376 -9.2268 -7.7778 -15.8698 -21.2243 -32.6789 8.1333 -1.9768 -2.0065 7.5012 -3131.2706 -1224.5652 -945.1198 48.0215 139.7526 -12.3225 12.9799 31.6748 19.4110 -657.2769 -733.6853 -360.5939 4.5335 -7.1421 -17.2737 0 -735.4433495 4.979E-9 2.251E-5 -3.4854315,4.6047144,-1.1192829,2.6954242,5.4550624,-0.134573 C01 [X(C15H24O2)] 0.7270488 0.0025204 -0.5069024 @ 0.000087474 0.000051502 -0.000048790 -0.000032072 -0.000045555 -0.000022405 0.000049720 0.000006603 -0.000004103 -0.000003399 -0.000023396 0.000008180 -0.000051575 -0.000074946 0.000030144 -0.000028752 0.000046389 -0.000014103 0.000021819 -0.000000421 -0.000007683 -0.000025976 -0.000011444 -0.000019649 0.000015293 -0.000015760 0.000008138 0.000016370 0.000068454 0.000001099 -0.000005617 -0.000038056 -0.000025093 0.000000895 0.000010593 0.000023712 0.000000502 0.000017194 0.000014132 -0.000005150 -0.000016455 -0.000022372 0.000012786 0.000022158 0.000027675 0.000005630 -0.000015525 -0.000013784 0.000042493 -0.000016789 0.000029581 0.000002761 -0.000013916 -0.000023882 -0.000009117 0.000014482 0.000020792 -0.000017640 -0.000012888 -0.000001559 -0.000009467 0.000001963 0.000004851 0.000014819 -0.000005806 0.000016347 0.000019967 0.000006319 -0.000010508 -0.000024677 -0.000015323 -0.000001553 -0.000022701 -0.000000967 0.000022517 0.000005573 -0.000003872 -0.000014451 0.000009410 -0.000004029 -0.000004360 0.000023326 -0.000000973 0.000005829 -0.000002491 -0.000012028 0.000002848 0.000010798 -0.000011233 0.000003422 -0.000005936 0.000000474 -0.000006230 0.000004409 0.000007892 -0.000009935 0.000020467 0.000020702 -0.000017696 -0.000005561 0.000014203 -0.000009543 -0.000010811 -0.000013611 0.000000830 -0.000049071 0.000004660 0.000015070 -0.000002915 -0.000000092 0.000007435 -0.000003397 0.000013350 -0.000001751 -0.000007442 0.000009302 0.000001010 -0.000020985 0.000026907 0.000001163 -0.000019762 0.000009937 0.000034673 212.15929999999992 AuxInfo=1/0/N:15,16,12,11,13,14,9,8,6,17,7,10,5,4,3,2,1/CRV:6.3,10.3,12.3,16.1/rA:41OO1CCCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s3;s6s7;s4;s3;s4;s8;s10s13;s7;s10;s1s2;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000103377 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:15,16,12,11,13,14,9,8,6,17,7,10,5,4,3,2,1/CRV:6.3,10.3,12.3,16.1/rA:41OO1CCCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s3;s6s7;s4;s3;s4;s8;s10s13;s7;s10;s1s2;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29152.inp" -scrdir="/scratch/" chk=000103377-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103377 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000583 0.000099 0.042600 0.010771 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.723112e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1363.5243311103 218 504 218 65 65 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 41 41 41 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 0 212.15929999999992 AuxInfo=1/0/N:15,16,12,11,13,14,9,8,6,17,7,10,5,4,3,2,1/CRV:6.3,10.3,12.3,16.1/rA:41OO1CCCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s3;s6s7;s4;s3;s4;s8;s10s13;s7;s10;s1s2;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349496 0.000000 2.469423 4.182104 0.000000 3.880909 5.216399 1.595524 0.000000 1.513565 2.836389 1.560496 2.565686 0.000000 4.288923 5.528614 2.591443 1.571439 2.906904 0.000000 2.497731 3.420931 2.689395 3.102173 1.552745 2.572220 0.000000 2.901939 5.104991 1.558847 2.578617 2.583975 3.180895 3.318300 0.000000 3.848689 4.592529 3.060470 2.608341 2.508809 1.545269 1.554655 3.847724 0.000000 5.036154 6.619187 2.582466 1.549158 3.930968 2.524544 4.484959 2.893108 3.932631 0.000000 2.912330 4.280715 1.557111 2.597850 2.509359 3.962886 3.971843 2.526716 4.405972 3.209220 0.000000 4.517283 5.199625 2.598709 1.561281 3.149242 2.546031 3.781223 3.950852 3.109434 2.532578 2.946711 0.000000 4.306067 6.454529 2.566546 3.072426 3.954623 3.924159 4.748101 1.541878 4.981204 2.551922 2.983192 4.385209 0.000000 5.165653 7.067111 2.892650 2.560432 4.393842 3.472044 5.065621 2.524779 4.830341 1.363477 3.342436 3.721624 1.513748 0.000000 2.971272 4.335356 3.446105 4.000065 2.637788 3.259299 1.548562 3.358115 2.576654 5.080243 4.829065 5.039448 4.791461 5.355264 0.000000 6.424929 7.779846 3.980887 2.626069 5.186824 3.242071 5.579695 4.406093 4.675505 1.522803 4.467897 2.950309 3.933223 2.495414 6.262521 0.000000 1.381947 1.248743 3.661484 4.964571 2.472328 5.344538 3.241678 4.272106 4.619575 6.229442 3.794989 5.280814 5.629604 6.454122 3.832889 7.542103 0.000000 2.102066 2.400822 2.180400 2.866146 1.107837 3.351718 2.149440 3.518030 2.790036 4.322889 2.626477 2.854738 4.730030 4.980686 3.521112 5.398168 2.506779 0.000000 4.450326 6.021168 2.867450 2.198178 3.304192 1.106308 2.848682 2.870234 2.184679 2.695720 4.347049 3.502781 3.550703 3.264375 2.974939 3.545417 5.639273 4.018622 0.000000 5.356843 6.421949 3.548431 2.194127 3.924570 1.107214 3.522034 4.155033 2.176759 2.752724 4.768075 2.736163 4.650667 3.876365 4.210006 2.907222 6.353659 4.198352 1.768092 0.000000 2.757314 2.866928 3.556170 4.004065 2.132004 3.496579 1.109000 4.308236 2.169499 5.470102 4.613708 4.371175 5.770667 6.111742 2.148265 6.494816 3.005705 2.301727 3.885002 4.319179 0.000000 3.309291 5.466052 2.199470 2.793413 2.858908 2.812749 3.037516 1.102967 3.458127 3.133092 3.496342 4.296961 2.156744 2.882573 2.714500 4.529226 4.675281 3.893707 2.183602 3.774467 4.097998 0.000000 2.467146 4.797663 2.185737 3.536809 2.768666 4.109471 3.598397 1.104887 4.491711 3.954467 2.780896 4.767314 2.190717 3.474258 3.452248 5.475800 3.774611 3.721525 3.795064 5.145002 4.435089 1.773403 0.000000 4.223163 4.458229 3.469511 2.885116 2.826114 2.185159 2.192447 4.572315 1.107516 4.293584 4.546223 2.784056 5.644512 5.362991 3.504455 4.841601 4.760669 2.654581 3.098131 2.499425 2.396478 4.374159 5.203352 0.000000 4.660098 5.323044 4.066476 3.556683 3.472599 2.182329 2.182182 4.621037 1.107393 4.705426 5.476506 4.089087 5.736447 5.567084 2.693264 5.305977 5.372816 3.802027 2.501612 2.498297 2.579666 4.013446 5.240195 1.773495 0.000000 3.961708 5.369739 2.210017 2.772557 3.482766 4.290529 4.837529 2.868108 5.041135 2.834926 1.103305 3.091728 2.723309 2.808735 5.627627 3.957823 4.886711 3.611915 4.624615 4.938993 5.572464 3.857799 3.287575 5.184912 6.090292 0.000000 3.174266 3.887386 2.217441 2.947818 2.668599 4.275296 4.130951 3.501362 4.488696 3.787638 1.104852 2.713354 4.048352 4.204168 5.250744 4.826232 3.712215 2.306226 4.884109 4.984472 4.560533 4.368216 3.736367 4.361532 5.593563 1.783465 0.000000 2.631353 4.133535 2.197260 3.553792 2.839503 4.778443 4.341833 2.677596 5.085462 4.106468 1.104536 4.022298 3.188906 3.956233 4.989530 5.449500 3.422503 3.074951 5.012803 5.682047 4.904946 3.718709 2.477539 5.312201 6.114115 1.790592 1.782442 0.000000 5.496595 6.076124 3.558686 2.206556 4.053286 2.701657 4.376304 4.773301 3.341464 2.847704 4.023171 1.104744 5.096268 4.182695 5.596275 2.706662 6.246646 3.762872 3.700664 2.427019 4.934316 4.952340 5.680587 2.901696 4.124447 4.045980 3.792642 5.108716 0.000000 4.119439 4.355094 2.794622 2.226303 2.775782 2.896505 3.373610 4.299809 2.874475 3.510011 3.111615 1.103650 5.028600 4.612937 4.816883 4.033905 4.641975 2.156738 3.919392 3.219014 3.710525 4.632963 4.945972 2.281111 3.879864 3.569905 2.599292 4.066114 1.776921 0.000000 4.884114 5.550325 2.940369 2.217242 3.718443 3.517183 4.644232 4.253511 4.162657 2.726212 2.705820 1.103622 4.426280 3.735685 5.876155 3.061810 5.596793 3.349929 4.359925 3.706784 5.215100 4.819438 5.000337 3.836718 5.172371 2.576002 2.360279 3.786130 1.783478 1.780846 0.000000 4.969827 7.233943 3.513184 3.972584 4.754248 4.541344 5.344309 2.180407 5.607690 3.337436 4.043913 5.380385 1.108765 2.156118 5.078051 4.580662 6.316343 5.638423 3.922904 5.229143 6.391219 2.398341 2.601210 6.396628 6.217187 3.803530 5.124608 4.110084 6.011133 6.030791 5.486922 0.000000 4.476931 6.546085 2.969808 3.696784 4.350882 4.796346 5.401933 2.198098 5.765143 3.195036 2.794895 4.766496 1.110796 2.159037 5.551355 4.500225 5.686075 5.000957 4.563696 5.529703 6.338992 3.072653 2.457427 6.316197 6.613237 2.356900 3.865056 2.770807 5.576638 5.368747 4.567270 1.765215 0.000000 6.230491 8.148963 3.984261 3.548478 5.493786 4.369442 6.132891 3.517490 5.809032 2.120507 4.279899 4.561998 2.235885 1.100314 6.350121 2.662221 7.519787 6.058461 4.095464 4.591183 7.189688 3.806050 4.385999 6.329824 6.476528 3.567938 5.118861 4.844102 4.874359 5.535944 4.461029 2.500207 2.660249 0.000000 3.871485 4.825072 4.477727 4.854456 3.545317 3.863754 2.180260 4.442322 2.929760 5.957629 5.866583 5.779137 5.836437 6.317012 1.105694 7.013646 4.493216 4.268505 3.594458 4.650480 2.370041 3.715282 4.537204 3.782249 2.639249 6.678932 6.200677 6.049084 6.206991 5.474579 6.699549 6.060552 6.635980 7.280712 0.000000 3.563722 5.245809 3.401554 3.762278 3.093232 2.931827 2.222594 2.967394 2.763314 4.558452 4.885621 5.033628 4.205811 4.708731 1.103204 5.715449 4.647032 4.077896 2.302157 3.832542 3.082469 2.052270 3.256098 3.837003 2.820097 5.508343 5.474608 5.112681 5.515174 5.050562 5.856846 4.338801 5.100140 5.617743 1.778801 0.000000 2.535477 4.068020 3.651687 4.575345 2.803948 4.130693 2.204520 3.361844 3.529557 5.603495 4.829450 5.631844 4.834943 5.677112 1.103819 6.921466 3.328846 3.733036 3.814584 5.155336 2.600814 2.899476 3.094771 4.364990 3.767883 5.688219 5.308510 4.740240 6.330481 5.373409 6.338948 5.062631 5.447039 6.672318 1.787258 1.784784 0.000000 6.698751 7.802617 4.299834 2.975030 5.442011 3.818383 5.983696 5.003963 5.074708 2.193161 4.485205 2.717807 4.577885 3.209733 6.875112 1.106645 7.689319 5.437272 4.352104 3.458854 6.791360 5.286485 6.014179 5.008663 5.795531 3.915490 4.622675 5.526147 2.376791 3.789213 2.547167 5.360439 4.950006 3.382752 7.634599 6.464505 7.512955 0.000000 6.728984 7.973635 4.401317 2.879642 5.377825 2.946495 5.469574 4.857148 4.326821 2.192133 5.146369 3.161716 4.615469 3.267762 6.126945 1.107482 7.820560 5.584892 3.277639 2.272838 6.344332 4.754553 5.954946 4.480795 4.769660 4.813010 5.435479 6.148956 2.619213 4.134237 3.575669 5.175713 5.335024 3.492756 6.732961 5.568743 6.924273 1.775911 0.000000 7.208723 8.720798 4.749962 3.560614 6.072737 4.136777 6.483374 4.895938 5.635824 2.173173 5.153444 4.013540 4.103211 2.591130 7.007917 1.104026 8.389318 6.370330 4.218055 3.802165 7.451989 5.006824 5.943568 5.891669 6.202318 4.487598 5.627893 6.045973 3.793040 5.107069 3.994094 4.561858 4.620375 2.281500 7.774583 6.342830 7.620252 1.784475 1.785231 0.000000 2.025011 2.092788 4.414993 5.846213 3.408260 6.258651 4.142634 4.742694 5.598499 6.994020 4.417525 6.266788 6.030988 7.040995 4.427549 8.377307 1.107559 3.571810 6.429132 7.306323 3.934602 5.173623 4.015793 5.825533 6.299305 5.454505 4.449543 3.793029 7.266157 5.690570 6.507191 6.608095 5.977113 8.066310 5.062505 5.203074 3.685085 8.560983 8.716221 9.156425 0.000000 C15H24O2 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 0 212.15929999999992 AuxInfo=1/0/N:15,16,12,11,13,14,9,8,6,17,7,10,5,4,3,2,1/CRV:6.3,10.3,12.3,16.1/rA:41OO1CCCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s5;s3;s6s7;s4;s3;s4;s8;s10s13;s7;s10;s1s2;s5;s6;s6;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7511729 0.3602064 0.3324366 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= 11325 NPrTT= 56374 LenC2= 10735 LenP2D= 35776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.03D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -735.018294645345 -735.025062972596 -0.006768327251 -735.268415671418 -0.243352698822 -734.306045654012 0.962370017406 -735.346666763511 -1.040621109499 -735.440468003459 -0.093801239948 -735.442894471515 -0.002426468056 -735.443233953145 -0.000339481630 -735.443263634975 -0.000029681830 -735.443271718513 -0.000008083538 -735.443466286129 -0.000194567616 -735.443467157752 -0.000000871623 -735.443466740960 0.000000416792 -735.443467330818 -0.000000589859 -735.443467381795 -0.000000050976 -735.443467383295 -0.000000001501 -735.443467383707 -0.000000000412 -735.443467383714 -0.000000000007 -735.443467383732 -0.000000000018 -735.443467384 19 7.315806171546e+02 -4.438495778143e+03 1.607947362494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187734. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 1.84D+02 7.36D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 4.17D+01 2.19D+00. 123 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 1.09D-01 2.60D-02. 123 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 3.15D-05 4.28D-04. 57 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 2.76D-09 3.15D-06. 4 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 1.51D-13 2.55D-08. 1 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 1.55D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 554 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.229 -1.227 157.069 -1.956 -10.747 143.346 267.489 3.523 279.474 -18.799 -42.343 262.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3908.500S 2017-07-29T22:46:03.000+02:00 -18.80758 -18.76637 -10.02512 -9.95403 -9.91743 -9.91496 -9.90631 -9.90022 -9.89438 -9.89152 -9.89114 -9.88688 -9.88513 -9.88357 -9.88241 -9.88073 -9.87541 -1.00667 -0.93370 -0.78215 -0.73453 -0.71086 -0.69227 -0.66710 -0.63143 -0.62359 -0.60709 -0.59732 -0.57265 -0.54174 -0.52537 -0.50575 -0.46932 -0.46650 -0.43382 -0.42540 -0.42044 -0.41146 -0.40100 -0.39864 -0.39257 -0.38237 -0.36746 -0.36046 -0.35961 -0.34970 -0.34591 -0.34027 -0.33637 -0.33435 -0.32825 -0.32409 -0.31580 -0.30643 -0.30531 -0.29991 -0.28997 -0.28317 -0.27835 -0.26814 -0.25629 -0.25143 -0.24266 -0.23148 -0.19759 -0.05290 -0.00689 0.05036 0.06781 0.07487 0.08575 0.09269 0.10060 0.10863 0.11234 0.11872 0.12635 0.12857 0.13046 0.13470 0.13478 0.14174 0.14401 0.14870 0.15685 0.15990 0.16530 0.16889 0.16959 0.17692 0.17939 0.18243 0.18881 0.19573 0.19748 0.20438 0.20803 0.21478 0.22204 0.22287 0.22820 0.22971 0.23589 0.24268 0.25182 0.26172 0.26933 0.27576 0.28140 0.28961 0.30156 0.30478 0.32055 0.32578 0.33372 0.33761 0.34714 0.35401 0.36059 0.36320 0.37269 0.37836 0.39385 0.39823 0.40293 0.41705 0.42198 0.42994 0.43859 0.44101 0.45351 0.47413 0.47529 0.48257 0.48999 0.49205 0.50031 0.50805 0.52152 0.52931 0.53989 0.56224 0.57385 0.59643 0.60837 0.61139 0.61575 0.63849 0.66052 0.67346 0.69594 0.71546 0.72270 0.74415 0.77171 0.77831 0.82606 0.85047 0.87672 0.88746 0.90986 0.91911 0.92366 0.94699 0.95413 0.97042 0.99330 1.01906 1.02576 1.03408 1.05490 1.06689 1.08433 1.08887 1.09130 1.11142 1.11298 1.12329 1.13799 1.14016 1.15035 1.16839 1.17462 1.17791 1.19413 1.22352 1.24084 1.25030 1.25998 1.29862 1.31290 1.32539 1.36178 1.37541 1.41864 1.44704 1.46428 1.48533 1.53057 1.60299 1.79215 22.37822 22.41437 22.53929 22.58372 22.60397 22.62530 22.63163 22.66088 22.67681 22.68245 22.69055 22.70336 22.73323 22.76593 22.78340 41.48122 41.53577 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.258194 -0.236534 0.331802 0.260229 -0.157110 -0.527276 -0.066439 -0.523193 -0.438532 0.415514 -0.828708 -0.847654 -0.463148 -0.407352 -0.747561 -0.858144 -0.000287 0.256399 0.225830 0.199090 0.228690 0.210308 0.237104 0.219376 0.203463 0.240586 0.222864 0.229914 0.226766 0.222794 0.239746 0.208918 0.223873 0.205293 0.217623 0.215145 0.234552 0.233711 0.223059 0.225320 0.202164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.258194 -0.236534 0.331802 0.260229 0.099290 -0.102357 0.162251 -0.075780 -0.015693 0.415514 -0.135344 -0.158348 -0.030357 -0.202060 -0.080241 -0.176054 0.201876 0.00000 -7.36492578e-01 1.82939561e-02 4.93055969e-01 1.78229124e+02 -1.22687393e+00 1.57068661e+02 -1.95585255e+00 -1.07471611e+01 1.43345979e+02 -11.5991 -0.0002 0.0003 0.0006 10.0768 18.4573 35.0219 75.2436 96.0190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4152 75.2319 95.9969 132.1098 162.6915 184.4647 188.7231 204.6534 211.4925 224.6565 236.6808 257.5000 273.7352 281.7457 303.4126 319.7102 332.0968 344.6691 351.4512 366.0074 382.1570 391.4387 427.7896 464.9660 480.1487 512.3220 530.4318 570.7134 613.2261 658.6097 678.0485 718.3987 766.8701 790.4902 807.8008 824.2335 845.9631 881.7115 895.3269 921.6786 934.8906 939.6104 947.7470 959.0118 967.4577 990.3008 998.9278 1011.4344 1043.1083 1049.6981 1067.5649 1082.1005 1091.8831 1094.9635 1099.4258 1105.9289 1139.7304 1157.6466 1164.1681 1188.0907 1198.4194 1210.8772 1226.2856 1260.1340 1276.3635 1304.9888 1323.2638 1325.8445 1330.7369 1335.1008 1342.5612 1344.4262 1348.2681 1354.4708 1374.7794 1384.3275 1388.7741 1393.8159 1400.0370 1456.4588 1463.6925 1464.0480 1468.2728 1472.1920 1475.8570 1480.7419 1485.3739 1487.8666 1493.0066 1498.6912 1503.2744 1614.0682 1676.5502 2953.6116 2966.3125 2975.0805 2985.2121 2985.6840 2987.5226 2989.7040 2994.7273 2997.4342 3006.5626 3020.5752 3023.4751 3030.5959 3039.5186 3046.1418 3071.6560 3073.5493 3075.5880 3080.3568 3080.8846 3085.5459 3086.6420 3090.1052 3094.4818 8.2212 4.2130 2.8921 2.6599 2.2382 1.2342 3.2796 2.2104 3.0842 1.7665 1.4528 1.7504 1.9236 1.9057 1.7567 1.8749 2.8995 2.1593 2.5819 2.6433 2.1069 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