Gaussian 09 GINC-KIMIK2030 CBGUSER 000022104 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 279.17250959999984 0 1 AuxInfo=1/0/N:9,11,16,20,14,17,18,21,7,13,8,6,10,15,12,19,1,2,3,5,4/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.3/rA:39FFFONCCCCC3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s7;s5;s4s8;s10;s10;s13;s14;s15s16;s12;s1s2s3s15;s18;s4s20;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s13;s14;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6002.inp" -scrdir="/scratch/" chk=000022104.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 000022104 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 19 19 19 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1 1 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 18 20 20 21 19 19 19 12 21 6 8 11 7 9 22 10 23 24 12 25 26 27 28 29 13 14 30 31 32 18 15 33 16 34 17 19 17 35 36 20 37 21 38 39 1.3661 1.3658 1.3649 1.3431 1.3589 1.4658 1.4613 1.4613 1.5395 1.5288 1.0981 1.51 1.0997 1.0981 1.5055 1.0957 1.0955 1.0973 1.094 1.0928 1.3858 1.3859 1.0968 1.0958 1.0965 1.351 1.3949 1.0868 1.3947 1.0862 1.395 1.4915 1.3949 1.0861 1.0865 1.4152 1.0803 1.3754 1.0804 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 8 5 5 5 7 7 9 6 6 6 10 10 23 5 5 5 12 12 25 6 6 6 27 27 28 7 7 13 5 5 5 30 30 31 4 4 8 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 12 12 20 1 1 1 2 2 3 18 18 21 4 4 20 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 8 11 11 7 9 22 9 22 22 10 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 13 14 14 30 31 32 31 32 32 8 18 18 15 33 33 16 34 34 17 19 19 17 35 35 16 36 36 20 37 37 2 3 15 3 15 15 21 38 38 20 39 39 105.2362 110.3374 110.3329 110.5889 109.4783 108.3425 108.6338 112.5459 108.7061 109.0622 113.6081 110.2055 111.6666 107.3212 108.0206 105.6166 111.8736 113.4606 112.1038 106.5601 104.9261 107.3742 108.646 114.001 114.6996 105.2067 104.2917 109.1105 119.3464 119.3338 121.3198 111.4953 114.4286 109.9582 108.5568 104.9667 106.9135 114.9181 113.0697 132.0122 119.3359 120.7589 119.9049 119.3418 121.2211 119.4369 119.9986 120.0205 119.9809 120.0053 119.991 120.0037 119.9987 121.0869 118.9144 105.0073 127.4804 127.5123 105.1078 105.5522 113.6248 105.5634 113.5942 112.6234 106.122 127.6118 126.2662 110.5648 115.6297 133.8055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 12 12 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 5 5 5 9 9 9 22 22 22 5 5 5 7 7 7 22 22 22 6 6 23 23 24 24 5 5 25 25 26 26 7 7 14 14 7 7 13 13 4 4 8 8 10 10 33 33 10 10 34 34 13 13 19 19 13 13 13 17 17 17 14 14 35 35 12 12 37 37 18 18 38 38 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 12 12 21 21 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 8 18 20 39 7 9 22 7 9 22 12 25 26 12 25 26 30 31 32 30 31 32 10 23 24 10 23 24 10 23 24 27 28 29 27 28 29 27 28 29 13 14 13 14 13 14 4 18 4 18 4 18 15 33 15 33 16 34 16 34 20 37 20 37 17 19 17 19 17 35 17 35 16 36 16 36 1 2 3 1 2 3 15 36 15 36 21 38 21 38 4 39 4 39 -179.9946 -0.0042 0.0083 179.9856 60.5759 -62.4989 179.1481 -176.9232 60.002 -58.3511 -177.6519 61.7481 -60.0956 59.9976 -60.6024 177.5539 44.6168 -79.0624 160.6129 166.97 43.2908 -77.0339 158.3063 37.8366 -79.2199 -81.1457 158.3846 41.3281 39.779 -80.6906 162.2528 -171.8838 71.1623 -55.6542 66.9174 -50.0365 -176.8531 -53.8032 -170.7571 62.4263 90.0012 -90.0423 -147.9159 32.0407 -34.4633 145.4932 58.635 -121.353 -176.8276 3.1844 -63.1445 116.8675 179.9566 0.1668 0.0009 -179.7889 -179.9534 0.2059 0.0023 -179.8385 -0.0013 -179.949 179.9869 0.0392 -0.0099 -179.96 179.7817 -0.1683 0.0035 -179.9571 179.8471 -0.1135 0.0157 179.9948 179.9658 -0.0551 179.9507 -59.9518 59.9956 0.0006 120.0981 -119.9545 -0.0124 -179.9921 179.9482 -0.0314 0.0062 -179.9712 179.9539 -0.0235 -0.0092 -179.9809 179.9686 -0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 10943 LenP2D= 34883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.96D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00237 0.00280 0.00390 0.00690 0.00828 0.00862 0.00895 0.01590 0.01642 0.01685 0.02090 0.02148 0.02154 0.02156 0.02158 0.02177 0.02210 0.02221 0.02249 0.02325 0.02373 0.03319 0.03957 0.04178 0.04959 0.05088 0.05441 0.05545 0.05569 0.05639 0.06129 0.06527 0.07052 0.07542 0.09037 0.10141 0.10398 0.10721 0.12915 0.13420 0.15451 0.15910 0.15993 0.15998 0.15999 0.16000 0.16000 0.16002 0.16006 0.16012 0.16039 0.16100 0.16390 0.18173 0.18889 0.19037 0.21141 0.21853 0.22013 0.22185 0.22575 0.23340 0.23731 0.24764 0.24826 0.24993 0.25013 0.25069 0.25120 0.27188 0.27699 0.30040 0.31598 0.32323 0.32895 0.33722 0.33840 0.33885 0.33967 0.34037 0.34074 0.34131 0.34204 0.34341 0.34468 0.34945 0.35182 0.35244 0.35260 0.35371 0.35960 0.35974 0.36003 0.36413 0.36727 0.40097 0.40981 0.42460 0.43214 0.45319 0.46225 0.46494 0.47312 0.47877 0.48176 0.50962 0.51751 0.52137 0.54001 0.55578 RFO step: Lambda=-2.52971044D-07. 1 2 3 0.00241502 0.00000371 0.00000000 0.00000275 0.00000039 0.00000039 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 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 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 2.66963 2.69485 2.69073 2.67200 2.65735 2.82009 2.80798 2.78835 2.95316 2.93601 2.09630 2.87148 2.08938 2.09133 2.83532 2.11288 2.08779 2.08715 2.09033 2.08844 2.67179 2.68693 2.08716 2.11461 2.08628 2.62116 2.67608 2.07126 2.66537 2.07281 2.66802 2.83562 2.66910 2.06916 2.06674 2.74016 2.05723 2.61484 2.05635 2.05288 1.86463 2.01304 1.99035 1.96646 1.92271 2.00425 1.83259 1.95125 1.85896 1.88402 1.96880 1.85806 1.91800 1.92800 1.91189 1.87635 1.97395 1.96319 1.88999 1.86721 1.89840 1.86744 1.93372 1.94029 1.93872 1.88102 1.88036 1.88739 2.12128 2.09885 2.06295 1.91219 1.98914 1.90843 1.88765 1.88409 1.87940 2.04591 1.90247 2.33459 2.10451 2.08831 2.09035 2.11485 2.07871 2.08956 2.10926 2.06734 2.10658 2.09996 2.09529 2.08791 2.07482 2.09893 2.10941 1.87694 2.19402 2.21222 1.85254 1.85560 1.97947 1.83246 1.96558 1.96698 1.86144 2.21710 2.20464 1.91929 2.01922 2.34467 3.12616 0.00387 -0.00297 3.14003 1.20192 -1.01969 -3.08603 -2.76523 1.29634 -0.76999 -2.73984 1.42548 -0.63457 1.21625 -0.90161 -2.96166 0.91159 -1.20586 2.97324 -3.03357 1.13217 -0.97192 2.81575 0.69843 -1.32850 -1.21671 2.94916 0.92222 0.83735 -1.27997 2.97628 -3.04849 1.14348 -0.95914 1.02768 -1.06354 3.11703 -1.01130 -3.10251 1.07806 1.78745 -1.33886 -2.41861 0.73827 -0.35490 2.80198 1.23759 -1.92928 -2.87443 0.24189 -0.86290 2.25342 -3.12134 0.02507 0.00527 -3.13151 3.12367 -0.03009 -0.00313 3.12628 -0.00329 3.13542 -3.12111 0.01760 -0.00328 3.13555 3.13349 -0.01086 -0.00107 3.13418 -3.13041 0.00484 -0.00099 -3.13630 -3.13977 0.00811 3.09992 -1.07885 0.99040 -0.04443 2.05999 -2.15395 0.00314 3.13841 -3.13214 0.00313 0.00143 -3.14015 -3.13724 0.00436 0.00098 3.14080 -3.14063 -0.00081 -0.00009 0.00004 -0.00003 0.00016 0.00001 -0.00012 -0.00004 -0.00004 0.00009 -0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00002 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00004 -0.00002 0.00002 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00014 0.00019 0.00012 0.00030 0.00015 -0.00019 0.00022 0.00005 0.00021 0.00002 0.00001 -0.00020 -0.00008 -0.00008 -0.00020 -0.00004 -0.00007 -0.00011 -0.00004 -0.00006 -0.00006 -0.00003 -0.00007 -0.00001 -0.00010 -0.00017 -0.00002 -0.00003 -0.00009 -0.00003 0.00002 -0.00032 -0.00004 -0.00002 -0.00004 -0.00014 0.00000 -0.00007 -0.00002 0.00000 -0.00017 -0.00013 0.00007 -0.00020 -0.00014 -0.00005 0.00025 0.00013 -0.00029 0.00009 -0.00030 -0.00028 0.00000 0.00026 0.00006 0.00028 0.00010 -0.00020 0.00004 0.00005 -0.00006 0.00008 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0.00002 0.00003 0.00007 -0.00007 0.00001 0.00008 0.00016 -0.00136 -0.00143 -0.00135 -0.00150 -0.00158 -0.00150 0.00012 0.00004 0.00008 0.00000 0.00009 0.00003 0.00016 0.00010 0.00007 -0.00021 0.00013 -0.00015 -0.00014 0.00002 -0.00013 0.00010 -0.00001 -0.00004 -0.00003 -0.00007 0.00025 -0.00012 -0.00008 0.00001 0.00002 -0.00001 0.00006 -0.00005 0.00004 0.00011 0.00000 0.00005 0.00000 -0.00004 0.00001 0.00007 0.00009 -0.00003 0.00003 0.00000 0.00005 0.00001 0.00001 0.00006 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00009 -0.00006 0.00000 -0.00014 0.00018 -0.00004 0.00004 -0.00003 0.00006 -0.00021 0.00016 -0.00001 -0.00016 0.00003 0.00010 -0.00014 -0.00004 -0.00006 0.00007 0.00021 -0.00024 0.00005 -0.00004 0.00005 0.00011 -0.00010 -0.00010 0.00008 0.00002 -0.00005 0.00003 0.00001 0.00000 0.00008 -0.00001 -0.00015 0.00006 -0.00030 0.00002 0.00028 0.00004 0.00003 -0.00006 -0.00004 0.00006 -0.00002 -0.00008 0.00009 -0.00002 0.00001 0.00002 -0.00003 0.00005 0.00002 -0.00007 0.00003 0.00001 -0.00004 -0.00005 0.00010 0.00006 -0.00005 -0.00001 -0.00006 -0.00006 0.00002 0.00004 0.00010 -0.00011 0.00001 0.00027 0.00019 -0.00012 -0.00004 0.00013 0.00005 0.00030 -0.00014 -0.00023 0.00002 0.00062 0.00041 0.00033 0.00082 0.00061 0.00054 -0.00021 -0.00021 -0.00034 -0.00044 -0.00043 -0.00057 0.00059 0.00046 0.00071 0.00066 0.00053 0.00078 0.00043 0.00030 0.00055 0.00009 0.00022 0.00001 -0.00009 0.00003 -0.00018 -0.00002 0.00010 -0.00011 -0.00048 -0.00045 -0.00037 -0.00034 -0.00046 -0.00043 0.00144 0.00154 0.00149 0.00159 0.00154 0.00164 -0.00001 0.00013 -0.00004 0.00009 0.00000 -0.00005 0.00004 -0.00002 -0.00019 -0.00004 -0.00028 -0.00013 0.00005 -0.00032 -0.00009 -0.00046 -0.00003 -0.00006 0.00003 0.00000 -0.00004 -0.00002 0.00034 0.00036 -0.00284 -0.00286 -0.00297 -0.00320 -0.00323 -0.00334 0.00003 0.00001 0.00006 0.00004 0.00011 0.00008 -0.00004 -0.00007 0.00001 -0.00009 0.00004 -0.00006 -0.00001 0.00021 -0.00002 0.00041 0.00014 -0.00023 0.00019 -0.00003 0.00045 -0.00010 -0.00007 -0.00019 -0.00006 -0.00008 -0.00014 -0.00009 -0.00004 0.00000 -0.00004 -0.00001 -0.00006 -0.00007 -0.00006 0.00007 -0.00001 -0.00020 0.00001 -0.00003 -0.00004 -0.00002 0.00003 -0.00027 -0.00005 -0.00002 -0.00001 -0.00014 0.00001 -0.00007 -0.00001 0.00000 -0.00027 -0.00018 0.00007 -0.00035 0.00004 -0.00010 0.00029 0.00010 -0.00023 -0.00011 -0.00014 -0.00029 -0.00016 0.00029 0.00016 0.00014 0.00005 -0.00026 0.00011 0.00026 -0.00030 0.00013 0.00012 0.00006 -0.00005 -0.00009 -0.00010 0.00006 -0.00007 0.00003 0.00003 0.00007 -0.00007 0.00014 -0.00001 0.00000 -0.00013 -0.00020 0.00004 0.00016 0.00001 0.00009 -0.00010 0.00000 -0.00004 0.00004 -0.00006 0.00009 -0.00002 -0.00001 -0.00002 0.00003 0.00004 -0.00005 0.00001 0.00010 -0.00013 0.00003 -0.00021 0.00002 0.00012 -0.00010 0.00012 0.00001 -0.00001 -0.00006 0.00007 0.00013 -0.00037 0.00024 0.00052 0.00044 -0.00032 -0.00002 0.00079 0.00070 0.00069 0.00015 0.00005 0.00005 -0.00003 -0.00021 -0.00029 0.00041 0.00023 0.00015 -0.00161 -0.00160 -0.00149 -0.00217 -0.00215 -0.00204 0.00103 0.00095 0.00102 0.00102 0.00093 0.00101 0.00079 0.00071 0.00078 -0.00075 -0.00075 -0.00082 -0.00081 -0.00081 -0.00089 -0.00051 -0.00051 -0.00059 -0.00138 -0.00109 -0.00163 -0.00135 -0.00119 -0.00091 0.00358 0.00368 0.00347 0.00357 0.00362 0.00371 0.00041 0.00068 0.00014 0.00040 -0.00037 -0.00047 -0.00009 -0.00020 -0.00040 -0.00032 -0.00048 -0.00041 -0.00004 -0.00055 -0.00030 -0.00082 -0.00005 -0.00004 0.00006 0.00007 -0.00011 -0.00001 0.00042 0.00052 -0.00419 -0.00429 -0.00432 -0.00471 -0.00481 -0.00484 0.00015 0.00005 0.00014 0.00004 0.00020 0.00010 0.00012 0.00003 0.00008 -0.00030 0.00017 -0.00021 2.66962 2.69506 2.69071 2.67241 2.65749 2.81986 2.80817 2.78832 2.95361 2.93590 2.09623 2.87129 2.08933 2.09125 2.83518 2.11279 2.08775 2.08714 2.09029 2.08843 2.67173 2.68686 2.08710 2.11467 2.08628 2.62096 2.67609 2.07124 2.66533 2.07280 2.66805 2.83535 2.66905 2.06914 2.06674 2.74002 2.05724 2.61478 2.05634 2.05288 1.86436 2.01286 1.99042 1.96611 1.92275 2.00415 1.83289 1.95135 1.85872 1.88390 1.96866 1.85777 1.91784 1.92830 1.91205 1.87649 1.97400 1.96293 1.89010 1.86747 1.89810 1.86758 1.93384 1.94035 1.93868 1.88093 1.88026 1.88745 2.12121 2.09889 2.06298 1.91226 1.98907 1.90858 1.88764 1.88409 1.87926 2.04571 1.90251 2.33475 2.10452 2.08840 2.09025 2.11485 2.07868 2.08960 2.10920 2.06742 2.10656 2.09995 2.09527 2.08795 2.07486 2.09889 2.10942 1.87704 2.19389 2.21225 1.85232 1.85562 1.97959 1.83236 1.96570 1.96699 1.86143 2.21704 2.20471 1.91942 2.01886 2.34491 3.12667 0.00431 -0.00329 3.14001 1.20271 -1.01900 -3.08534 -2.76508 1.29640 -0.76994 -2.73987 1.42527 -0.63486 1.21666 -0.90139 -2.96151 0.90998 -1.20747 2.97175 -3.03573 1.13001 -0.97396 2.81679 0.69938 -1.32748 -1.21569 2.95009 0.92323 0.83815 -1.27926 2.97706 -3.04924 1.14273 -0.95996 1.02687 -1.06435 3.11614 -1.01181 -3.10303 1.07747 1.78607 -1.33995 -2.42025 0.73692 -0.35609 2.80108 1.24117 -1.92560 -2.87096 0.24546 -0.85928 2.25713 -3.12093 0.02575 0.00540 -3.13111 3.12331 -0.03057 -0.00323 3.12608 -0.00368 3.13510 -3.12160 0.01719 -0.00332 3.13500 3.13319 -0.01168 -0.00112 3.13414 -3.13035 0.00491 -0.00110 -3.13631 -3.13935 0.00863 3.09572 -1.08314 0.98608 -0.04914 2.05518 -2.15879 0.00329 3.13845 -3.13200 0.00316 0.00163 -3.14004 -3.13712 0.00439 0.00106 3.14050 -3.14046 -0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000025 0.009778 0.002415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.412853e-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 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 18 20 20 21 19 19 19 12 21 6 8 11 7 9 22 10 23 24 12 25 26 27 28 29 13 14 30 31 32 18 15 33 16 34 17 19 17 35 36 20 37 21 38 39 1.4127 1.4261 1.4239 1.414 1.4062 1.4923 1.4859 1.4755 1.5627 1.5537 1.1093 1.5195 1.1057 1.1067 1.5004 1.1181 1.1048 1.1045 1.1062 1.1052 1.4139 1.4219 1.1045 1.119 1.104 1.3871 1.4161 1.0961 1.4105 1.0969 1.4119 1.5005 1.4124 1.095 1.0937 1.45 1.0886 1.3837 1.0882 1.0863 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 6 6 8 5 5 5 7 7 9 6 6 6 10 10 23 5 5 5 12 12 25 6 6 6 27 27 28 7 7 13 5 5 5 30 30 31 4 4 8 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 12 12 20 1 1 1 2 2 3 18 18 21 4 4 20 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 8 11 11 7 9 22 9 22 22 10 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 13 14 14 30 31 32 31 32 32 8 18 18 15 33 33 16 34 34 17 19 19 17 35 35 16 36 36 20 37 37 2 3 15 3 15 15 21 38 38 20 39 39 106.8353 115.3385 114.0384 112.6698 110.1633 114.8349 104.9998 111.7982 106.5103 107.9463 112.804 106.4587 109.8935 110.4663 109.5435 107.5067 113.099 112.4823 108.2884 106.9833 108.7705 106.9965 110.7942 111.1704 111.0807 107.7745 107.7366 108.1397 121.5404 120.2555 118.1985 109.5604 113.9696 109.3453 108.1543 107.9501 107.6815 117.2219 109.0033 133.7624 120.5797 119.6514 119.7683 121.1719 119.1015 119.7228 120.8517 118.4497 120.6984 120.3188 120.0515 119.6287 118.8785 120.2601 120.8604 107.5408 125.7079 126.751 106.1426 106.318 113.4151 104.9923 112.6193 112.6997 106.6528 127.0307 126.3165 109.9673 115.6929 134.3398 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 21 21 12 12 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 5 5 5 9 9 9 22 22 22 5 5 5 7 7 7 22 22 22 6 6 23 23 24 24 5 5 25 25 26 26 7 7 14 14 7 7 13 13 4 4 8 8 10 10 33 33 10 10 34 34 13 13 19 19 13 13 13 17 17 17 14 14 35 35 12 12 37 37 18 18 38 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 12 12 21 21 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 8 18 20 39 7 9 22 7 9 22 12 25 26 12 25 26 30 31 32 30 31 32 10 23 24 10 23 24 10 23 24 27 28 29 27 28 29 27 28 29 13 14 13 14 13 14 4 18 4 18 4 18 15 33 15 33 16 34 16 34 20 37 20 37 17 19 17 19 17 35 17 35 16 36 16 36 1 2 3 1 2 3 15 36 15 36 21 38 21 38 4 39 4 179.1157 0.2216 -0.1703 179.9104 68.8648 -58.4242 -176.8166 -158.4361 74.275 -44.1174 -156.9815 81.6739 -36.358 69.686 -51.6586 -169.6905 52.2302 -69.0908 170.3539 -173.8106 64.8683 -55.6869 161.3308 40.0172 -76.1175 -69.7121 168.9742 52.8396 47.9768 -73.3369 170.5285 -174.6655 65.5166 -54.9545 58.8815 -60.9364 178.5926 -57.943 -177.7609 61.768 102.4131 -76.7109 -138.5763 42.2997 -20.3344 160.5417 70.9086 -110.5393 -164.6929 13.8592 -49.4405 129.1116 -178.8396 1.4363 0.3018 -179.4223 178.9733 -1.7243 -0.1796 179.1228 -0.1884 179.6466 -178.8267 1.0083 -0.188 179.6539 179.5357 -0.6224 -0.0612 179.5755 -179.3594 0.2774 -0.057 -179.6969 -179.8953 0.4648 177.6122 -61.8133 56.7457 -2.5457 118.0289 -123.4121 0.1798 179.8174 -179.4585 0.1791 0.082 -179.9172 -179.7508 0.2501 0.0562 179.9546 -179.9446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.73024 0.98206 0.87288 0.05529 0.14353 0.23581 0.52257 0.21520 0.51294 0.24949 0.51834 0.26012 0.51993 0.27091 0.51989 0.22935 0.51503 0.23190 0.51679 0.25959 0.51628 0.23080 0.51671 0.25505 0.51860 0.28219 0.51637 0.22531 0.51749 0.20992 0.51907 0.21948 0.51948 0.24004 0.51574 0.21474 0.51487 0.21778 0.51466 0.22764 0.51508 0.22621 -3.0326 0.9951 1.0113 3.3481 -132.8778 -117.0190 -124.8130 15.1919 1.9554 -0.0558 -7.9746 7.8843 0.0903 15.1919 1.9554 -0.0558 -130.6224 24.5101 -4.3447 6.3687 50.2380 0.3514 8.1279 3.3569 -3.5934 9.2590 -10706.0683 -1056.2262 -674.0972 199.7641 179.2431 24.5756 20.9279 -12.9918 8.0671 -1906.2919 -2039.3823 -317.8213 -35.2262 26.8306 -36.6500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.17250959999984 AuxInfo=1/0/N:9,11,16,20,14,17,18,21,7,13,8,6,10,15,12,19,1,2,3,5,4/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.3/rA:39FFFONCCCCC3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s7;s5;s4s8;s10;s10;s13;s14;s15s16;s12;s1s2s3s15;s18;s4s20;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s13;s14;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269272 0.000000 2.270131 2.260879 0.000000 10.443874 9.438226 9.137735 0.000000 8.522849 7.343593 7.693087 3.127067 0.000000 7.088183 5.936130 6.419015 4.306644 1.492328 0.000000 6.269893 5.394977 5.361356 4.300578 2.505385 1.562743 0.000000 9.057812 7.692020 7.892152 2.488241 1.485920 2.516547 3.106013 0.000000 6.799553 5.243500 6.157094 5.361901 2.566818 1.553667 2.580553 3.088919 0.000000 4.893322 4.347016 4.321464 5.762942 3.840644 2.567454 1.519522 4.581961 3.176031 0.000000 9.510336 8.292224 8.900590 3.897224 1.475530 2.489613 3.817403 2.464798 3.211576 4.958092 0.000000 10.357654 9.094895 9.103457 1.413961 2.491675 3.809435 4.227265 1.500387 4.567372 5.744003 3.072547 0.000000 3.734308 3.025377 2.984243 6.740714 4.876322 3.532794 2.560382 5.372626 3.579942 1.413852 6.019131 6.634563 0.000000 5.055744 5.019711 5.022215 6.428361 4.471376 3.293200 2.551048 5.496620 4.101846 1.421860 5.347842 6.532736 2.433210 0.000000 2.435605 2.435417 2.434759 8.084410 6.145673 4.738825 3.860120 6.753118 4.703728 2.457956 7.180453 8.017572 1.416121 2.806367 0.000000 4.196748 4.693173 4.720393 7.823082 5.828891 4.563831 3.854699 6.850447 5.113401 2.467219 6.627439 7.931013 2.820284 1.410456 2.431963 0.000000 2.784495 3.518562 3.554274 8.570276 6.559967 5.173369 4.378717 7.403590 5.376696 2.859432 7.455514 8.598249 2.459543 2.448606 1.411856 1.412427 0.000000 11.676984 10.317883 10.402978 2.280451 3.618091 5.012557 5.586058 2.655933 5.609187 7.097694 3.744202 1.387056 7.968368 7.863206 9.354701 9.262457 9.944476 0.000000 1.412708 1.426052 1.423870 9.178683 7.309450 5.907162 5.065156 7.738853 5.581447 3.815479 8.365233 9.046161 2.506317 4.306598 1.500543 3.816525 2.531420 10.351490 0.000000 12.543279 11.342980 11.205350 2.284952 4.613339 6.021382 6.372331 3.777792 6.824751 7.875432 4.789249 2.288852 8.818742 8.544282 10.193035 9.953272 10.714516 1.450030 11.238862 0.000000 11.829876 10.830631 10.480797 1.406209 4.353228 5.642407 5.699498 3.670236 6.663843 7.148663 4.829692 2.264604 8.138065 7.749315 9.475467 9.140519 9.934010 2.273153 10.566781 1.383716 0.000000 7.101166 6.164488 6.768996 4.951642 2.077146 1.109314 2.158255 3.414563 2.169463 2.680375 2.560773 4.547667 3.799505 2.909241 4.778968 4.109004 4.918446 5.686361 6.067958 6.628440 6.224340 0.000000 6.976538 6.342375 6.065565 3.717830 2.554523 2.154931 1.105655 3.196250 3.496438 2.169403 3.846805 3.969045 3.375894 2.752667 4.564364 4.124774 4.876227 5.338695 5.847942 5.905225 5.062839 2.531873 0.000000 6.345475 5.275302 5.071357 4.181448 2.892501 2.200886 1.106686 2.940627 2.771624 2.158422 4.317282 4.068553 2.663871 3.435641 4.068596 4.610656 4.874028 5.410852 5.030155 6.213272 5.572034 3.079069 1.784207 0.000000 9.371728 7.785830 8.214614 3.381951 2.174557 2.999387 3.831836 1.118088 3.024250 5.198720 2.708707 2.116905 5.814405 6.187783 7.173874 7.478059 7.918249 2.798342 8.031968 4.148898 4.368717 3.897712 4.144005 3.574177 0.000000 8.385078 7.049576 7.037239 2.688523 2.111605 2.597675 2.642674 1.104811 3.106607 4.093251 3.395712 2.130388 4.721539 5.181968 6.134381 6.493610 6.908715 3.368320 7.033027 4.312400 3.975242 3.638542 2.822204 2.137682 1.786870 0.000000 5.838179 4.283921 5.421665 6.284305 3.507557 2.202754 2.829136 4.120480 1.104471 2.854988 4.141808 5.599351 2.966749 3.718598 3.880381 4.484263 4.561359 6.690328 4.687256 7.872786 7.627759 2.501230 3.857387 3.085858 4.102063 3.985423 0.000000 6.993642 5.256862 6.028143 5.201075 2.897642 2.208797 2.851956 2.856336 1.106156 3.607827 3.727832 4.342206 3.769024 4.769103 4.993148 5.785612 5.889560 5.342813 5.677212 6.586917 6.478668 3.101624 3.780825 2.592658 2.612824 2.653209 1.785874 0.000000 7.618868 6.000911 7.135452 5.751680 2.817712 2.206903 3.545245 3.390566 1.105153 4.152679 2.929943 4.775616 4.600368 4.892870 5.619128 5.862210 6.188902 5.614969 6.467252 6.918564 6.947812 2.530863 4.336871 3.805619 3.075778 3.714422 1.784632 1.790570 0.000000 9.364758 8.331811 8.997407 4.603664 2.118561 2.687251 3.984176 3.412800 3.542702 4.878396 1.104478 4.008616 6.037817 4.976124 7.056317 6.172824 7.126529 4.714911 8.330176 5.615814 5.528310 2.277400 3.951158 4.716181 3.755394 4.217458 4.265542 4.301684 3.249819 0.000000 9.671293 8.253654 9.097636 4.670436 2.184238 2.889616 4.374146 2.828215 3.041219 5.430655 1.119002 3.596181 6.313984 5.925214 7.449980 7.123260 7.817615 4.068095 8.515377 5.298616 5.558287 3.030138 4.635299 4.756464 2.610641 3.763221 3.984048 3.502454 2.417206 1.800612 0.000000 10.498596 9.303948 9.789262 3.490796 2.115486 3.426394 4.568060 2.679915 4.220536 5.820775 1.104014 2.703314 6.928883 6.187561 8.132018 7.509289 8.397755 3.066077 9.333427 3.972582 4.151535 3.548662 4.396297 4.984599 2.961878 3.721074 5.197770 4.589139 3.945619 1.786143 1.794841 0.000000 4.088968 2.897479 2.813670 6.614460 4.924124 3.692336 2.772339 5.126186 3.468272 2.175696 6.140910 6.413678 1.096065 3.430884 2.178998 3.916276 3.447655 7.702077 2.700356 8.601922 7.997734 4.229310 3.684804 2.437252 5.445989 4.355562 2.962540 3.332403 4.522656 6.346921 6.334133 7.017566 0.000000 6.123879 6.086243 6.084767 6.019409 4.170211 3.262930 2.744118 5.342578 4.372739 2.177593 4.898896 6.210472 3.426623 1.096886 3.903199 2.174091 3.439649 7.493281 5.403428 8.078576 7.261692 2.680797 2.584875 3.774633 6.124598 5.193048 4.208376 5.124021 5.034837 4.398734 5.615757 5.637029 4.337540 0.000000 4.834014 5.600264 5.636977 8.456340 6.495127 5.323636 4.726302 7.627733 5.968318 3.456290 7.153392 8.628188 3.915198 2.176025 3.425487 1.094950 2.173249 9.932560 4.701048 10.559905 9.718028 4.702393 4.840408 5.568469 8.292330 7.356663 5.367630 6.726573 6.618219 6.558262 7.696925 7.992930 5.011182 2.502633 0.000000 2.416394 3.762679 3.817718 9.652564 7.628736 6.230455 5.472382 8.489554 6.358662 3.953072 8.474194 9.691108 3.449500 3.444057 2.178460 2.185362 1.093673 11.035541 2.750853 11.803663 11.010031 5.920681 5.950232 5.946718 8.981136 7.992805 5.474295 6.876085 7.119912 8.092994 8.807694 9.429352 4.347957 4.348125 2.514778 0.000000 12.079083 10.569366 10.846253 3.331193 4.024478 5.367792 6.147110 3.066767 5.709043 7.628777 3.891955 2.207191 8.426760 8.433569 9.805654 9.808812 10.439782 1.088638 10.742253 2.275246 3.327256 6.034271 6.052995 5.958221 2.799591 3.872075 6.811375 5.407745 5.535141 4.915143 3.921120 3.242315 8.107296 8.107248 10.498434 11.521705 0.000000 13.628517 12.405155 12.270493 3.335459 5.634502 7.067173 7.458505 4.808113 7.829730 8.960648 5.663591 3.342041 9.905014 9.607879 11.280744 11.017292 11.796948 2.277552 12.319627 1.088172 2.209593 7.643803 6.979423 7.294499 5.066965 5.363794 8.894042 7.579415 7.853580 6.466546 6.104778 4.756217 9.674227 9.110054 11.600779 12.885231 2.756753 0.000000 12.197846 11.363185 10.829886 2.117106 5.135575 6.333157 6.195081 4.574991 7.467423 7.562262 5.673864 3.266280 8.575844 8.068477 9.864281 9.423126 10.255486 3.352350 10.978102 2.279470 1.086337 6.854506 5.422745 6.092137 5.364135 4.745661 8.372364 7.311838 7.829049 6.255270 6.491928 5.008851 8.489812 7.535889 9.942937 11.307892 4.390375 2.789223 0.000000 0.7061772 0.1013049 0.0998678 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 232 232 234 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 10866 LenP2D= 34411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.88D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 232 232 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1048.30500504015 -1048.39320021296 -0.088195172812 -1048.63999509967 -0.246794886708 -1048.65354744385 -0.013552344174 -1048.67510769862 -0.021560254775 -1048.67647212505 -0.001364426426 -1048.67653942207 -0.000067297027 -1048.67655652815 -0.000017106072 -1048.67655145220 0.000005075943 -1048.67655168841 -0.000000236207 -1048.67655172020 -0.000000031791 -1048.67655178273 -0.000000062530 -1048.67655179546 -0.000000012727 -1048.67655179578 -0.000000000325 -1048.67655179578 0.000000000000 -1048.67655179578 0.000000000006 -1048.67655180 16 1.045425275462e+03 -5.753059023497e+03 2.010852876936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19311666e+00 3.91513560e-01 3.97876419e-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 9 9 9 8 7 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 0.037579988 0.020215130 0.005488604 -0.010874442 -0.032799367 0.032482018 -0.005107664 -0.019712656 -0.043637822 0.007293280 0.031432863 -0.007078630 -0.004338306 0.009601596 0.001368421 -0.000375875 -0.009244813 -0.005762419 0.008036343 0.005250181 -0.007297894 -0.027540239 0.003715896 -0.014529516 0.034033764 -0.008857734 0.006334455 -0.031556460 -0.012673277 -0.003188020 -0.016167226 0.014427391 0.008259522 0.071464873 -0.027922188 0.017008876 0.009745281 -0.011874863 -0.001609439 0.006233341 0.016489975 0.004549708 0.008070834 -0.000858884 0.002091734 0.001761141 0.009968931 0.002403792 0.013084777 0.007419990 0.002289712 -0.010181276 -0.024347422 0.003598937 -0.014483338 0.022802172 0.002993322 -0.026477586 0.005844540 -0.004608105 -0.040850338 0.020194819 -0.008227866 0.000404106 0.004908998 0.003083827 -0.007137540 0.003058807 0.003301982 -0.002171315 -0.006284788 -0.000715463 0.001086228 -0.011833649 0.002185593 0.009312106 0.003397752 -0.001647863 0.007857056 -0.002127522 0.001036396 -0.003671200 -0.002259293 -0.004783793 -0.006230049 0.001029353 0.003498461 0.006450996 0.001553905 0.001679247 -0.000683187 -0.011622756 0.002764628 -0.006468710 0.000890968 -0.002116539 -0.002800686 -0.004987092 -0.001725765 -0.006196155 0.002886298 -0.000352292 0.002573412 0.005491909 0.000924758 0.005683606 -0.001211602 -0.000033719 0.001463155 -0.003941933 0.001296210 -0.004975105 -0.000708166 -0.000416437 -0.003847588 0.002686534 -0.000908620 0.071464873 0.014433316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1048.71289178424 -1048.71297903545 -0.000087251210 -1048.71298297558 -0.000003940126 -1048.71297963796 0.000003337621 -1048.71298412728 -0.000004489326 -1048.71298412271 0.000000004571 -1048.71298419920 -0.000000076488 -1048.71298420147 -0.000000002270 -1048.71298420165 -0.000000000186 -1048.71298420166 -0.000000000005 -1048.71298420 10 1.043707023547e+03 -5.683083046814e+03 1.977105365534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 -24.304622 -24.297103 -24.296450 -18.824328 -13.993278 -10.149322 -9.957242 -9.951840 -9.947115 -9.939592 -9.937836 -9.935326 -9.931266 -9.929715 -9.927408 -9.925527 -9.912733 -9.909609 -9.908100 -9.906053 -9.888354 -1.183449 -1.110182 -1.102028 -1.012202 -0.844056 -0.808430 -0.742043 -0.729434 -0.718008 -0.704030 -0.681448 -0.639485 -0.635547 -0.626826 -0.592037 -0.569255 -0.556002 -0.541869 -0.523799 -0.510013 -0.509600 -0.498727 -0.490896 -0.469368 -0.458119 -0.442878 -0.434058 -0.425336 -0.406868 -0.404690 -0.392982 -0.388958 -0.386359 -0.384498 -0.376892 -0.371758 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135.437220 135.431969 1.043707023547D+03 PT3777.100S 2017-04-25T20:35:54.000+02:00 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 F F F O N 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 -0.151019 -0.149188 -0.147779 -0.158824 -0.023569 -0.079593 -0.600960 -0.491530 -0.794519 0.525934 -0.686977 0.354282 -0.518637 -0.432906 0.260622 -0.212743 -0.397349 -0.450294 0.232582 -0.282946 -0.219041 0.262233 0.237566 0.221537 0.209160 0.250768 0.253073 0.223620 0.252918 0.228241 0.199216 0.258327 0.272589 0.261450 0.240475 0.269522 0.267354 0.257696 0.258710 0.00000 -10.14932 -9.95724 -9.95184 -9.94712 -9.93959 -9.93784 -9.93533 -9.93127 -9.92971 -9.92741 -9.92553 -9.91273 -9.90961 -9.90810 -9.90605 -9.88835 -1.18345 -1.11018 -1.10203 -1.01220 -0.84406 -0.80843 -0.74204 -0.72943 -0.71801 -0.70403 -0.68145 -0.63948 -0.63555 -0.62683 -0.59204 -0.56925 -0.55600 -0.54187 -0.52380 -0.51001 -0.50960 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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 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0.25589 0.23682 1.17440 0.81401 0.75423 0.56518 0.93323 0.89568 0.77804 0.12968 0.12906 0.22127 1.17428 0.81405 0.75495 0.38781 0.89897 0.88970 0.84365 -0.11336 -0.11049 0.16161 1.17440 0.81412 0.75535 0.52449 0.91557 0.90808 0.78443 -0.04218 0.15541 0.22153 1.17438 0.81405 0.75174 0.58490 0.95718 0.87727 0.77815 0.16073 0.08736 0.19982 1.17434 0.81422 0.74863 0.52809 0.88875 0.88634 0.86123 0.04179 0.23877 0.24488 1.17490 0.81365 0.81325 0.38170 0.79181 0.77874 0.70745 0.10561 0.10668 0.08842 1.17437 0.81426 0.75409 0.47643 0.94299 0.84831 0.83520 0.17790 0.09296 0.14513 1.17446 0.81416 0.77264 0.45684 0.72010 0.92531 0.89706 0.04073 0.18000 0.19421 0.51853 0.25379 0.50752 0.24840 0.51484 0.27664 0.50935 0.28381 0.51397 0.25706 0.50952 0.24578 0.51184 0.27357 0.51120 0.26376 0.51359 0.26362 0.50998 0.30408 0.51190 0.23956 0.51275 0.22321 0.51482 0.23797 0.51499 0.24954 0.51168 0.22110 0.51197 0.22882 0.51076 0.23782 0.51076 0.23257 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 F F F O N 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 -0.165019 -0.169763 -0.167822 -0.221543 -0.094977 -0.073020 -0.579435 -0.460622 -0.725381 0.529511 -0.638823 0.363171 -0.516101 -0.394802 0.298839 -0.211208 -0.385573 -0.427041 0.237789 -0.261634 -0.175504 0.227684 0.244080 0.208517 0.206846 0.228975 0.244705 0.214590 0.225040 0.222790 0.185941 0.248548 0.264039 0.247210 0.235479 0.267221 0.259208 0.251423 0.256663 0.00000 -1.47649252e+00 5.26283806e-01 8.73084794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7529 1.3377 2.2192 4.5605 -131.1048 -118.5712 -124.1195 13.5117 5.7138 -0.3396 -6.5063 6.0273 0.4790 13.5117 5.7138 -0.3396 -164.2432 23.6856 26.2268 10.8188 50.3346 27.8809 -9.0736 9.2069 14.4566 21.6196 -10734.0610 -996.2558 -1029.6593 134.0822 400.9482 -74.8002 -3.9506 106.1118 -45.7250 -1973.2320 -2041.2576 -332.0959 -122.7365 57.4740 -79.9165 0 -1048.7129842 8.842E-9 5.186E-5 -4.8372734,4.4811521,0.3561213,10.0456149,4.2480645,-0.252467 C01 [X(C16H18F3N1O1)] -1.4764925 0.5262838 0.8730848 @ -0.000081222 -0.000043156 -0.000024862 0.000023619 -0.000035365 0.000020532 -0.000012247 -0.000003874 0.000028669 0.000087667 0.000147366 -0.000182313 0.000083527 -0.000052270 0.000023979 -0.000173632 -0.000004335 0.000087433 0.000134709 0.000050663 -0.000096687 0.000046394 0.000035005 0.000053120 -0.000076793 0.000032878 -0.000034283 0.000007853 0.000004943 0.000005006 0.000058216 0.000016628 -0.000081266 -0.000140046 -0.000131640 0.000186620 -0.000060326 0.000030636 0.000004886 -0.000024725 -0.000021628 -0.000003439 0.000035372 -0.000053635 -0.000054616 0.000023715 -0.000000611 0.000003065 -0.000034894 -0.000001569 0.000031627 0.000057661 0.000027604 -0.000088214 0.000061280 0.000110513 -0.000015953 -0.000003048 -0.000008828 0.000008787 -0.000049893 -0.000034973 0.000073381 0.000019217 -0.000035028 -0.000019862 -0.000014980 -0.000003930 0.000016186 -0.000025597 0.000005722 0.000018158 0.000011737 0.000010387 -0.000003296 -0.000020404 -0.000008170 -0.000036068 0.000031258 -0.000017003 0.000001674 0.000014330 -0.000000476 -0.000005867 0.000011517 -0.000001934 0.000013122 -0.000014960 -0.000009965 0.000016214 -0.000007180 -0.000030794 0.000013361 -0.000019256 0.000008236 0.000021607 0.000011153 0.000009518 -0.000014879 0.000005949 -0.000000519 -0.000000797 0.000000389 -0.000004783 0.000003556 0.000004895 0.000004844 0.000002483 -0.000001781 0.000001949 0.000017152 0.000000792 -0.000007545 0.000005180 0.000029735 0.000015140 0.000006603 279.17250959999984 AuxInfo=1/0/N:9,11,16,20,14,17,18,21,7,13,8,6,10,15,12,19,1,2,3,5,4/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.3/rA:39FFFONCCCCC3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s7;s5;s4s8;s10;s10;s13;s14;s15s16;s12;s1s2s3s15;s18;s4s20;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s13;s14;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000022104 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H18F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.17250959999984 0 1 AuxInfo=1/0/N:9,11,16,20,14,17,18,21,7,13,8,6,10,15,12,19,1,2,3,5,4/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.3/rA:39FFFONCCCCC3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s7;s5;s4s8;s10;s10;s13;s14;s15s16;s12;s1s2s3s15;s18;s4s20;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s13;s14;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26922.inp" -scrdir="/scratch/" chk=000022104-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 000022104 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 19 19 19 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 1 1 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000215 0.000070 0.099114 0.027328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.106351e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1613.5576441383 246 576 246 78 78 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 39 39 39 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 0 279.17250959999984 AuxInfo=1/0/N:9,11,16,20,14,17,18,21,7,13,8,6,10,15,12,19,1,2,3,5,4/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.3/rA:39FFFONCCCCC3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s7;s5;s4s8;s10;s10;s13;s14;s15s16;s12;s1s2s3s15;s18;s4s20;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s13;s14;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269272 0.000000 2.270131 2.260879 0.000000 10.443874 9.438226 9.137735 0.000000 8.522849 7.343593 7.693088 3.127067 0.000000 7.088183 5.936130 6.419015 4.306644 1.492328 0.000000 6.269894 5.394977 5.361356 4.300577 2.505385 1.562742 0.000000 9.057812 7.692020 7.892152 2.488241 1.485920 2.516547 3.106013 0.000000 6.799553 5.243500 6.157095 5.361901 2.566818 1.553667 2.580553 3.088918 0.000000 4.893322 4.347016 4.321464 5.762942 3.840644 2.567454 1.519522 4.581961 3.176031 0.000000 9.510337 8.292224 8.900591 3.897224 1.475529 2.489613 3.817403 2.464797 3.211575 4.958093 0.000000 10.357655 9.094895 9.103457 1.413961 2.491675 3.809435 4.227264 1.500387 4.567372 5.744003 3.072547 0.000000 3.734308 3.025377 2.984243 6.740714 4.876323 3.532795 2.560382 5.372626 3.579943 1.413853 6.019132 6.634564 0.000000 5.055744 5.019710 5.022215 6.428361 4.471377 3.293200 2.551049 5.496620 4.101846 1.421860 5.347842 6.532736 2.433211 0.000000 2.435605 2.435416 2.434759 8.084411 6.145674 4.738825 3.860120 6.753118 4.703728 2.457956 7.180453 8.017572 1.416121 2.806367 0.000000 4.196748 4.693173 4.720393 7.823082 5.828891 4.563830 3.854700 6.850446 5.113401 2.467218 6.627439 7.931013 2.820284 1.410455 2.431963 0.000000 2.784495 3.518562 3.554274 8.570277 6.559968 5.173369 4.378717 7.403589 5.376696 2.859432 7.455515 8.598249 2.459543 2.448606 1.411856 1.412427 0.000000 11.676984 10.317884 10.402978 2.280452 3.618091 5.012558 5.586058 2.655934 5.609187 7.097695 3.744202 1.387056 7.968369 7.863207 9.354701 9.262458 9.944476 0.000000 1.412708 1.426051 1.423871 9.178683 7.309450 5.907162 5.065156 7.738853 5.581447 3.815479 8.365233 9.046162 2.506317 4.306599 1.500543 3.816525 2.531420 10.351491 0.000000 12.543279 11.342980 11.205351 2.284953 4.613339 6.021382 6.372331 3.777792 6.824751 7.875433 4.789249 2.288852 8.818742 8.544282 10.193035 9.953272 10.714517 1.450030 11.238862 0.000000 11.829876 10.830631 10.480796 1.406208 4.353228 5.642407 5.699497 3.670236 6.663842 7.148663 4.829692 2.264604 8.138065 7.749315 9.475467 9.140519 9.934010 2.273154 10.566781 1.383716 0.000000 7.101167 6.164488 6.768996 4.951641 2.077146 1.109314 2.158254 3.414562 2.169464 2.680375 2.560773 4.547667 3.799506 2.909242 4.778968 4.109004 4.918446 5.686361 6.067959 6.628439 6.224339 0.000000 6.976539 6.342375 6.065565 3.717829 2.554523 2.154930 1.105655 3.196250 3.496438 2.169404 3.846805 3.969046 3.375895 2.752667 4.564365 4.124774 4.876227 5.338695 5.847942 5.905224 5.062839 2.531872 0.000000 6.345475 5.275302 5.071356 4.181449 2.892502 2.200886 1.106686 2.940626 2.771624 2.158422 4.317283 4.068553 2.663871 3.435642 4.068596 4.610656 4.874029 5.410853 5.030155 6.213272 5.572034 3.079069 1.784207 0.000000 9.371728 7.785829 8.214614 3.381951 2.174557 2.999387 3.831835 1.118088 3.024249 5.198720 2.708707 2.116906 5.814405 6.187783 7.173874 7.478059 7.918249 2.798343 8.031968 4.148899 4.368717 3.897712 4.144005 3.574177 0.000000 8.385079 7.049575 7.037239 2.688524 2.111606 2.597676 2.642674 1.104811 3.106608 4.093252 3.395713 2.130388 4.721539 5.181969 6.134382 6.493611 6.908716 3.368321 7.033027 4.312400 3.975242 3.638542 2.822205 2.137682 1.786870 0.000000 5.838179 4.283920 5.421665 6.284305 3.507557 2.202754 2.829136 4.120480 1.104471 2.854987 4.141809 5.599351 2.966749 3.718598 3.880381 4.484263 4.561358 6.690329 4.687256 7.872787 7.627759 2.501230 3.857387 3.085858 4.102062 3.985423 0.000000 6.993642 5.256862 6.028144 5.201075 2.897643 2.208797 2.851956 2.856336 1.106156 3.607827 3.727832 4.342206 3.769025 4.769104 4.993149 5.785612 5.889560 5.342814 5.677212 6.586917 6.478668 3.101625 3.780826 2.592658 2.612823 2.653210 1.785875 0.000000 7.618868 6.000911 7.135453 5.751680 2.817713 2.206904 3.545245 3.390567 1.105153 4.152679 2.929944 4.775617 4.600369 4.892871 5.619129 5.862210 6.188903 5.614969 6.467252 6.918565 6.947813 2.530864 4.336872 3.805619 3.075777 3.714422 1.784633 1.790570 0.000000 9.364759 8.331811 8.997407 4.603664 2.118561 2.687251 3.984175 3.412800 3.542702 4.878396 1.104479 4.008616 6.037817 4.976125 7.056318 6.172824 7.126529 4.714912 8.330176 5.615814 5.528310 2.277400 3.951158 4.716181 3.755394 4.217458 4.265542 4.301684 3.249819 0.000000 9.671293 8.253654 9.097636 4.670437 2.184237 2.889616 4.374145 2.828214 3.041218 5.430655 1.119002 3.596180 6.313984 5.925215 7.449980 7.123259 7.817615 4.068095 8.515377 5.298617 5.558287 3.030138 4.635299 4.756464 2.610641 3.763222 3.984048 3.502454 2.417206 1.800612 0.000000 10.498596 9.303947 9.789261 3.490796 2.115485 3.426394 4.568059 2.679914 4.220535 5.820774 1.104013 2.703314 6.928883 6.187561 8.132017 7.509289 8.397755 3.066077 9.333427 3.972582 4.151535 3.548662 4.396296 4.984598 2.961878 3.721074 5.197770 4.589139 3.945619 1.786143 1.794840 0.000000 4.088969 2.897480 2.813670 6.614459 4.924124 3.692336 2.772340 5.126185 3.468272 2.175696 6.140910 6.413678 1.096066 3.430885 2.178999 3.916276 3.447656 7.702077 2.700357 8.601922 7.997733 4.229311 3.684804 2.437251 5.445988 4.355561 2.962540 3.332403 4.522656 6.346921 6.334133 7.017566 0.000000 6.123879 6.086242 6.084767 6.019409 4.170211 3.262930 2.744118 5.342577 4.372739 2.177593 4.898896 6.210472 3.426623 1.096886 3.903199 2.174091 3.439649 7.493281 5.403429 8.078576 7.261692 2.680796 2.584874 3.774633 6.124598 5.193048 4.208375 5.124021 5.034837 4.398734 5.615757 5.637028 4.337541 0.000000 4.834015 5.600263 5.636977 8.456340 6.495127 5.323636 4.726302 7.627732 5.968318 3.456290 7.153392 8.628188 3.915198 2.176025 3.425487 1.094950 2.173249 9.932561 4.701049 10.559905 9.718028 4.702393 4.840408 5.568469 8.292330 7.356663 5.367630 6.726574 6.618219 6.558262 7.696925 7.992930 5.011183 2.502634 0.000000 2.416395 3.762679 3.817718 9.652564 7.628736 6.230455 5.472382 8.489554 6.358662 3.953072 8.474194 9.691108 3.449500 3.444056 2.178460 2.185361 1.093672 11.035541 2.750854 11.803663 11.010030 5.920681 5.950232 5.946718 8.981136 7.992805 5.474295 6.876085 7.119913 8.092994 8.807693 9.429351 4.347958 4.348125 2.514777 0.000000 12.079084 10.569366 10.846253 3.331193 4.024478 5.367792 6.147109 3.066767 5.709043 7.628777 3.891954 2.207190 8.426761 8.433569 9.805654 9.808812 10.439782 1.088637 10.742253 2.275246 3.327256 6.034270 6.052995 5.958222 2.799591 3.872075 6.811375 5.407745 5.535142 4.915143 3.921120 3.242314 8.107296 8.107247 10.498434 11.521704 0.000000 13.628517 12.405155 12.270493 3.335458 5.634501 7.067173 7.458505 4.808113 7.829730 8.960648 5.663590 3.342041 9.905014 9.607879 11.280744 11.017291 11.796948 2.277551 12.319627 1.088172 2.209594 7.643802 6.979422 7.294499 5.066966 5.363794 8.894042 7.579415 7.853580 6.466546 6.104778 4.756217 9.674227 9.110054 11.600779 12.885230 2.756753 0.000000 12.197847 11.363186 10.829886 2.117107 5.135575 6.333157 6.195081 4.574991 7.467424 7.562263 5.673865 3.266281 8.575845 8.068478 9.864282 9.423127 10.255487 3.352351 10.978103 2.279470 1.086338 6.854506 5.422746 6.092137 5.364136 4.745661 8.372365 7.311839 7.829050 6.255270 6.491928 5.008851 8.489812 7.535889 9.942937 11.307892 4.390375 2.789223 0.000000 C16H18F3NO 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 0 279.17250959999984 AuxInfo=1/0/N:9,11,16,20,14,17,18,21,7,13,8,6,10,15,12,19,1,2,3,5,4/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.3,14.3,15.3/rA:39FFFONCCCCC3CC3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s7;s5;s4s8;s10;s10;s13;s14;s15s16;s12;s1s2s3s15;s18;s4s20;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s11;s13;s14;s16;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7061772 0.1013049 0.0998678 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= 13203 NPrTT= 67656 LenC2= 10866 LenP2D= 34411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.88D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1048.35739440313 -1048.48467057620 -0.127276173073 -1048.66823474007 -0.183564163868 -1048.69024956307 -0.022014823000 -1048.71046256572 -0.020213002647 -1048.71277173630 -0.002309170582 -1048.71289553722 -0.000123800919 -1048.71291866880 -0.000023131580 -1048.71294244097 -0.000023772165 -1048.71294274374 -0.000000302773 -1048.71294275337 -0.000000009635 -1048.71294286501 -0.000000111636 -1048.71294287875 -0.000000013742 -1048.71294287955 -0.000000000800 -1048.71294287955 0.000000000000 -1048.71294287958 -0.000000000029 -1048.71294288 16 1.043707236428e+03 -5.683083442094e+03 1.977105618648e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063871. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.52D+02 8.45D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.12D+02 1.90D+00. 117 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 4.15D-01 6.24D-02. 117 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.81D-04 2.23D-03. 75 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.12D-08 1.40D-05. 8 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.18D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 8.39D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 554 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.947 8.220 151.373 3.120 -11.929 142.939 390.336 11.715 288.199 -0.414 -37.292 253.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3229.500S 2017-04-25T20:49:26.000+02:00 -24.30462 -24.29711 -24.29644 -18.82432 -13.99329 -10.14932 -9.95724 -9.95184 -9.94711 -9.93959 -9.93784 -9.93532 -9.93126 -9.92971 -9.92740 -9.92552 -9.91274 -9.90961 -9.90809 -9.90604 -9.88835 -1.18345 -1.11018 -1.10203 -1.01220 -0.84406 -0.80842 -0.74204 -0.72943 -0.71801 -0.70403 -0.68145 -0.63948 -0.63555 -0.62683 -0.59204 -0.56925 -0.55600 -0.54187 -0.52380 -0.51001 -0.50960 -0.49872 -0.49089 -0.46937 -0.45812 -0.44288 -0.43405 -0.42534 -0.40687 -0.40469 -0.39298 -0.38895 -0.38636 -0.38449 -0.37689 -0.37176 -0.36731 -0.36419 -0.36145 -0.35763 -0.35325 -0.35117 -0.34899 -0.33934 -0.33891 -0.33158 -0.32816 -0.32281 -0.31581 -0.30980 -0.30678 -0.29827 -0.25063 -0.24823 -0.24012 -0.20426 -0.16540 -0.07650 -0.05688 -0.03550 0.02091 0.03421 0.03966 0.04517 0.06671 0.07849 0.08372 0.08816 0.09271 0.10186 0.10575 0.11123 0.11490 0.11925 0.12401 0.12557 0.13040 0.13500 0.13954 0.14105 0.14599 0.15539 0.15706 0.16466 0.17084 0.17303 0.18220 0.18723 0.19380 0.20574 0.20672 0.21560 0.21913 0.22221 0.23847 0.24510 0.25477 0.25602 0.26296 0.26974 0.27514 0.27914 0.28351 0.28998 0.29559 0.30049 0.30617 0.31826 0.32448 0.33007 0.33966 0.34920 0.35037 0.35666 0.35706 0.36196 0.36498 0.37001 0.37482 0.38001 0.38655 0.39588 0.39905 0.40088 0.40895 0.41850 0.42183 0.42802 0.43630 0.43772 0.44877 0.45256 0.46612 0.46837 0.48631 0.49102 0.50116 0.52110 0.53665 0.56383 0.58286 0.59671 0.60599 0.61996 0.62260 0.63149 0.64210 0.67005 0.68604 0.72397 0.73393 0.74606 0.75292 0.76784 0.77223 0.77569 0.79713 0.81533 0.84112 0.86081 0.87965 0.88139 0.88910 0.89585 0.90634 0.91418 0.93442 0.95018 0.95471 0.97332 0.98593 0.99258 0.99798 1.03295 1.03520 1.05440 1.07268 1.08786 1.09608 1.10294 1.10830 1.11576 1.12091 1.12778 1.13895 1.14589 1.17377 1.18283 1.19224 1.20583 1.23592 1.26768 1.28600 1.32256 1.36032 1.37346 1.39237 1.43019 1.47316 1.51801 1.72483 1.76888 1.86429 2.19763 22.26400 22.37834 22.41021 22.43745 22.51165 22.54594 22.55697 22.58379 22.59082 22.63303 22.65508 22.66429 22.68134 22.69823 22.71947 22.76893 31.53712 41.50382 52.90025 52.93948 53.06687 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 F F F O N 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 -0.165018 -0.169778 -0.167822 -0.221544 -0.094965 -0.073107 -0.579251 -0.460697 -0.725420 0.529692 -0.638875 0.363235 -0.516489 -0.394936 0.299034 -0.211263 -0.385435 -0.427028 0.237774 -0.261636 -0.175506 0.227720 0.244036 0.208452 0.206851 0.229003 0.244697 0.214610 0.225080 0.222804 0.185979 0.248552 0.264109 0.247240 0.235494 0.267142 0.259194 0.251413 0.256661 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 F F F O N C C C C C C C C C C C C C C C C -0.165018 -0.169778 -0.167822 -0.221544 -0.094965 0.154613 -0.126762 -0.024843 -0.041034 0.529692 0.018460 0.363235 -0.252381 -0.147696 0.299034 0.024231 -0.118293 -0.167834 0.237774 -0.010223 0.081154 0.00000 -1.49907908e+00 9.47228142e-01 2.73632518e-01 2.47947379e+02 8.22030886e+00 1.51373264e+02 3.12018405e+00 -1.19287479e+01 1.42939084e+02 -19.1913 -6.5887 -0.0012 -0.0011 -0.0009 3.4096 4.5692 13.4932 20.0989 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.4039 13.4396 20.0480 30.8591 38.7430 72.3527 85.1390 102.5520 125.5641 142.6978 169.5581 208.7438 225.6107 228.1412 242.0860 274.9943 279.0827 300.8375 326.3377 340.9188 344.4378 386.7649 396.5517 427.7728 445.9933 492.3354 504.9965 520.9269 581.2934 594.2382 609.1611 620.3036 633.8753 698.2801 706.0807 725.9737 743.7783 771.0521 810.2479 819.7281 845.0247 858.7562 868.5067 873.5474 878.4697 897.6456 911.0518 932.0718 937.9373 978.3368 980.7957 989.2299 993.9759 1006.3182 1012.7495 1039.3832 1046.3815 1048.5807 1071.2003 1102.6342 1104.8744 1120.5219 1132.3194 1133.7939 1178.5831 1185.9941 1200.5448 1213.2472 1217.4137 1223.1175 1280.5227 1294.5287 1299.7986 1310.0029 1322.5189 1347.1426 1364.7553 1367.8638 1379.5219 1390.3898 1432.5925 1436.2310 1452.0746 1464.4432 1471.9188 1474.9514 1479.1016 1484.1620 1488.3735 1492.5002 1587.2937 1600.0130 1618.1101 2862.9955 2873.3211 2977.7792 2978.9398 2993.1048 3023.9905 3039.1715 3057.2521 3072.9552 3079.6869 3081.8320 3125.9547 3141.7822 3152.5887 3176.5674 3215.6708 3231.2101 3266.8355 13.9672 5.8010 4.9133 5.3299 4.3068 3.7588 3.4281 3.8392 6.6724 4.7598 4.9408 2.1877 1.3038 1.6774 1.7754 3.9220 3.1126 6.4244 8.1456 2.8815 2.5132 3.0282 3.2458 4.1202 4.3572 3.2587 3.7092 7.5248 4.9032 3.2031 11.2133 4.9561 5.2929 4.4399 2.6165 1.2921 3.5673 2.7052 1.6398 1.3961 2.6278 2.6841 4.0003 1.6793 3.0684 1.6170 1.5959 1.4559 2.0087 1.9370 6.7441 6.1453 1.4250 6.3237 1.5543 2.1497 2.4766 2.3777 2.5928 1.5501 1.8673 1.9382 1.7901 1.6129 1.9102 1.1012 1.8807 1.5455 4.1205 1.5370 1.4546 2.2495 1.9569 1.3965 1.2832 1.3630 2.2732 1.3530 1.2276 7.7356 1.1559 2.9594 1.0851 1.0546 1.1142 1.1195 1.2642 1.6543 4.5215 1.0661 6.7093 6.2521 6.1580 1.0587 1.0682 1.0625 1.0534 1.0629 1.0728 1.0864 1.1020 1.0993 1.0992 1.1007 1.0887 1.0922 1.0925 1.0971 1.0928 1.0980 1.1083 0.0028 0.0006 0.0012 0.0030 0.0038 0.0116 0.0146 0.0238 0.0620 0.0571 0.0837 0.0562 0.0391 0.0514 0.0613 0.1747 0.1428 0.3426 0.5111 0.1973 0.1757 0.2669 0.3007 0.4442 0.5106 0.4654 0.5573 1.2031 0.9762 0.6664 2.4516 1.1236 1.2530 1.2755 0.7686 0.4012 1.1627 0.9476 0.6343 0.5527 1.1056 1.1662 1.7778 0.7550 1.3951 0.7677 0.7805 0.7452 1.0411 1.0924 3.8223 3.5431 0.8295 3.7731 0.9393 1.3683 1.5977 1.5403 1.7529 1.1104 1.3430 1.4338 1.3523 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