Gaussian 09 GINC-KIMIK2019 CBGUSER 000263980 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:14,8,10,12,17,6,13,9,16,5,4,11,15,18,3,7,1,2/CRV:12.3,13.3,14.3,16.3,17.1,18.1/rA:40O1O1CCCCC3CCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7s10;s8;s7;s5;s1s9s12;s11;s13;s2s16s17;s3;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21508.inp" -scrdir="/scratch/" chk=000263980.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263980 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 15 18 4 5 6 19 8 9 20 7 14 21 10 22 23 11 13 12 24 25 15 26 27 11 28 29 16 15 30 31 17 32 33 34 35 36 18 37 38 18 39 40 1.2058 1.2118 1.5451 1.5548 1.5409 1.1178 1.5528 1.5439 1.1161 1.5124 1.5362 1.12 1.5337 1.1093 1.105 1.3444 1.506 1.5329 1.1019 1.1048 1.5151 1.1067 1.1042 1.5039 1.1094 1.1106 1.5016 1.5161 1.1065 1.1047 1.5296 1.1087 1.1111 1.0966 1.0946 1.0957 1.515 1.1147 1.113 1.5111 1.1093 1.1118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 7 7 14 3 3 3 10 10 22 5 5 11 4 4 4 12 12 24 4 4 4 15 15 26 6 6 6 11 11 28 7 7 10 8 8 8 15 15 30 7 7 7 17 17 32 5 5 5 34 34 35 1 1 9 11 11 11 18 18 37 13 13 13 18 18 39 2 2 16 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 5 6 19 6 19 19 8 9 20 9 20 20 7 14 21 14 21 21 10 22 23 22 23 23 11 13 13 12 24 25 24 25 25 15 26 27 26 27 27 11 28 29 28 29 29 10 16 16 15 30 31 30 31 31 17 32 33 32 33 33 34 35 36 35 36 36 9 12 12 18 37 38 37 38 38 18 39 40 39 40 40 16 17 17 111.0265 112.1116 108.1266 109.2863 108.2317 107.9275 112.7317 112.8469 108.5383 105.3143 108.6888 108.5686 111.9639 110.5687 108.3153 109.884 108.2087 107.766 112.6268 108.5185 110.7166 109.258 109.8574 105.6032 123.3851 116.0091 120.6051 106.9031 110.9247 110.9217 111.5869 110.1708 106.3886 106.5776 112.408 112.2543 109.3532 110.8357 105.4535 112.9691 109.1892 109.8994 110.1261 108.7756 105.6204 123.3202 121.9554 114.6724 106.0809 112.1397 112.5865 109.8154 110.9648 105.3248 111.5311 111.2063 109.006 109.2716 110.0585 105.598 111.4355 111.576 111.3302 107.7726 106.9804 107.5192 125.0512 125.0959 109.8528 115.5461 109.3995 110.9166 108.1032 108.0216 104.214 112.4361 110.833 110.1728 109.7549 108.0486 105.3157 120.5302 121.453 118.0091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 5 5 5 6 6 6 19 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 9 9 9 20 20 20 3 3 3 8 8 8 20 20 20 3 3 14 14 21 21 3 3 3 7 7 7 21 21 21 3 3 3 22 22 22 23 23 23 5 5 13 13 5 5 5 11 11 11 4 4 4 24 24 24 25 25 25 4 4 26 26 27 27 6 6 28 28 29 29 7 7 7 10 10 10 8 8 30 30 31 31 7 7 7 32 32 32 33 33 33 11 11 37 37 38 38 13 13 39 39 40 40 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 8 9 20 8 9 20 8 9 20 7 14 21 7 14 21 7 14 21 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 15 26 27 15 26 27 15 26 27 11 13 11 13 11 13 34 35 36 34 35 36 34 35 36 11 28 29 11 28 29 11 28 29 10 16 10 16 17 32 33 17 32 33 15 30 31 15 30 31 15 30 31 1 12 1 12 1 12 7 16 7 16 7 16 18 37 38 18 37 38 1 9 1 9 1 9 18 39 40 18 39 40 18 39 40 2 17 2 17 2 17 2 16 2 16 2 16 -177.4888 63.351 -57.03 -54.9333 -174.0934 65.5256 63.9225 -55.2377 -175.6186 77.0287 -160.0803 -42.2075 -47.1482 75.7428 -166.3844 -164.446 -41.5551 76.3178 -64.4339 174.4716 59.0073 59.1035 -61.9909 -177.4552 176.593 55.4985 -59.9658 -146.9998 91.1388 -26.8674 -23.5508 -145.4123 96.5816 92.6276 -29.2338 -147.2399 142.4953 22.71 -95.9847 19.1197 -100.6656 140.6397 -97.1411 143.0737 24.379 20.0391 -159.656 -103.2391 77.0658 139.338 -40.3571 -62.5849 57.9383 178.066 61.508 -177.9688 -57.841 179.2063 -60.2705 59.8572 -40.9516 -163.854 80.73 79.7197 -43.1827 -158.5986 -164.8695 72.2281 -43.1878 -1.6235 -178.8602 178.0582 0.8215 -144.804 -22.551 93.4695 35.4918 157.7448 -86.2347 18.8353 -101.0435 140.3833 140.2788 20.4 -98.1732 -101.7774 138.3438 19.7706 172.2834 -7.8166 -65.9735 113.9265 49.8659 -130.2341 11.8718 -170.7082 134.2516 -48.3284 -110.4411 66.9789 -21.0616 101.1767 -144.4124 161.4793 -76.2824 38.1285 173.0227 -6.8773 -65.5934 114.5066 50.4404 -129.4595 -50.1468 -173.4026 70.4372 -173.5064 63.2378 -52.9225 70.9686 -52.2872 -168.4475 -175.8912 3.12 61.1819 -119.8069 -51.0289 127.9822 -149.3157 31.6827 -25.4589 155.5396 88.8846 -90.117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10658 LenP2D= 34985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.83D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00161 0.00257 0.00299 0.00379 0.00511 0.00671 0.00735 0.01077 0.01105 0.01177 0.01519 0.02086 0.02303 0.02631 0.03096 0.03262 0.03463 0.03916 0.04081 0.04161 0.04453 0.04509 0.04550 0.04684 0.04766 0.04779 0.04936 0.05168 0.05401 0.05448 0.05485 0.05504 0.05541 0.05786 0.05858 0.05972 0.06244 0.06276 0.06546 0.06862 0.07150 0.08055 0.08203 0.08445 0.08478 0.08876 0.09204 0.09465 0.09599 0.09787 0.10541 0.10653 0.10877 0.11239 0.12457 0.13232 0.14335 0.15466 0.15981 0.16016 0.16029 0.18056 0.19304 0.19890 0.20307 0.21245 0.21936 0.23623 0.24434 0.24863 0.25176 0.26421 0.26825 0.27002 0.27863 0.28269 0.28430 0.28467 0.28709 0.29079 0.29936 0.30160 0.30331 0.30390 0.30818 0.31380 0.31563 0.31733 0.31849 0.32071 0.32161 0.32391 0.32480 0.32483 0.32548 0.32668 0.32678 0.32733 0.32879 0.32893 0.32928 0.33139 0.33172 0.33267 0.33309 0.33531 0.33877 0.34183 0.34221 0.34469 0.51422 0.84328 1.00899 RFO step: Lambda=-2.99484928D-08. 1 2 0.00054222 0.00000025 0.00000190 0.00000189 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 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.36928 2.38009 2.93482 2.94821 2.93154 2.10230 2.95399 2.93409 2.09650 2.89550 2.94040 2.10003 2.91896 2.09128 2.08958 2.58108 2.88168 2.92116 2.08492 2.09546 2.90595 2.09983 2.08508 2.87604 2.09733 2.10201 2.87975 2.90392 2.09653 2.08523 2.92922 2.09205 2.09905 2.08706 2.09026 2.08853 2.89067 2.09593 2.10440 2.87526 2.08484 2.09725 1.96008 1.96452 1.86408 1.90366 1.88035 1.88759 1.98888 1.99243 1.90039 1.79825 1.89049 1.88772 1.95722 1.94700 1.88747 1.94411 1.86772 1.85461 1.94977 1.90031 1.93279 1.90431 1.91966 1.85423 2.14346 2.02313 2.11629 1.82922 1.96690 1.90789 1.96504 1.91962 1.87498 1.84512 1.93097 2.01571 1.88156 1.92254 1.86465 1.97864 1.91513 1.92453 1.91014 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0.00005 -0.00002 -0.00001 -0.00004 0.00009 -0.00001 0.00000 -0.00004 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00006 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00004 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00005 0.00008 0.00005 0.00000 0.00000 0.00010 -0.00003 0.00008 -0.00006 -0.00005 -0.00004 -0.00003 0.00003 -0.00005 -0.00001 0.00004 0.00003 -0.00004 -0.00007 0.00001 0.00000 0.00003 0.00009 -0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00009 -0.00007 0.00003 -0.00010 0.00015 -0.00008 -0.00002 -0.00017 0.00007 -0.00010 0.00012 0.00008 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00002 0.00016 0.00016 -0.00011 -0.00002 -0.00010 -0.00008 0.00008 -0.00002 -0.00005 -0.00005 0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00006 -0.00004 -0.00002 -0.00004 0.00012 -0.00011 0.00016 -0.00017 0.00004 -0.00004 -0.00002 0.00000 0.00003 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0.00023 0.00018 0.00023 0.00023 0.00018 0.00024 0.00024 0.00019 -0.00102 -0.00125 -0.00128 -0.00151 -0.00132 -0.00155 0.00040 0.00063 0.00037 0.00059 0.00043 0.00066 2.36926 2.38005 2.93484 2.94826 2.93152 2.10229 2.95395 2.93418 2.09649 2.89550 2.94036 2.10001 2.91899 2.09129 2.08959 2.58108 2.88168 2.92119 2.08494 2.09544 2.90589 2.09987 2.08504 2.87603 2.09734 2.10201 2.87973 2.90396 2.09653 2.08525 2.92922 2.09206 2.09905 2.08708 2.09027 2.08855 2.89067 2.09588 2.10448 2.87530 2.08484 2.09725 1.96017 1.96449 1.86416 1.90360 1.88030 1.88755 1.98884 1.99246 1.90034 1.79824 1.89053 1.88775 1.95719 1.94693 1.88747 1.94410 1.86775 1.85469 1.94976 1.90032 1.93276 1.90434 1.91964 1.85424 2.14345 2.02311 2.11632 1.82931 1.96683 1.90792 1.96494 1.91977 1.87489 1.84510 1.93080 2.01578 1.88147 1.92267 1.86473 1.97863 1.91513 1.92456 1.91015 1.89606 1.83360 2.14159 2.13980 2.00040 1.82689 1.94090 2.01228 1.87734 1.93822 1.86506 1.96946 1.92172 1.91114 1.90317 1.90959 1.84455 1.94215 1.92868 1.94786 1.88860 1.87557 1.87836 2.19281 2.19535 1.89503 2.02003 1.93616 1.91552 1.88286 1.87038 1.82805 1.93085 1.95868 1.89114 1.90787 1.88114 1.89208 2.12420 2.14526 2.01365 -3.13635 1.08709 -1.02405 -0.97981 -3.03955 1.13249 1.08916 -0.97058 -3.08173 1.34551 -2.74324 -0.70978 -0.84469 1.34975 -2.89997 -2.88959 -0.69515 1.33831 -1.12323 3.05557 1.02299 1.06446 -1.03992 -3.07250 3.10476 1.00038 -1.03220 -2.81101 1.32963 -0.75379 -0.64280 -2.78535 1.41442 1.35443 -0.78812 -2.87154 2.67062 0.63838 -1.48216 0.50479 -1.52745 2.63520 -1.49445 2.75650 0.63596 0.34098 -2.77429 -1.85500 1.31291 2.40797 -0.70730 -1.02891 1.06972 -3.12397 1.17274 -3.01182 -0.92233 -3.08223 -0.98360 1.10589 -0.73814 -2.87958 1.39202 1.36390 -0.77754 -2.78913 -2.89180 1.24994 -0.76164 -0.00837 -3.09023 3.10553 0.02367 -2.72342 -0.59257 1.42833 0.44406 2.57491 -1.68739 0.53050 -1.49165 2.66515 2.67427 0.65212 -1.47427 -1.51863 2.74240 0.61601 2.95550 -0.18577 -1.26225 1.87966 0.76640 -2.37488 0.20713 -2.98981 2.35133 -0.84561 -1.93882 1.14742 -0.03923 2.11315 -2.15830 -3.12554 -0.97316 1.03858 2.92735 -0.21456 -1.29000 1.85127 0.74510 -2.39681 -0.87336 -3.00933 1.18526 -3.01461 1.13260 -0.95599 1.25896 -0.87702 -2.96561 2.72230 -0.43111 0.54220 -2.61121 -1.41779 1.71198 -2.27512 0.87845 -0.10972 3.04384 1.94334 -1.18627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.003311 0.000542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.242836e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 15 18 4 5 6 19 8 9 20 7 14 21 10 22 23 11 13 12 24 25 15 26 27 11 28 29 16 15 30 31 17 32 33 34 35 36 18 37 38 18 39 40 1.2538 1.2595 1.553 1.5601 1.5513 1.1125 1.5632 1.5527 1.1094 1.5322 1.556 1.1113 1.5446 1.1067 1.1058 1.3659 1.5249 1.5458 1.1033 1.1089 1.5378 1.1112 1.1034 1.5219 1.1099 1.1123 1.5239 1.5367 1.1094 1.1035 1.5501 1.1071 1.1108 1.1044 1.1061 1.1052 1.5297 1.1091 1.1136 1.5215 1.1033 1.1098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 7 7 14 3 3 3 10 10 22 5 5 11 4 4 4 12 12 24 4 4 4 15 15 26 6 6 6 11 11 28 7 7 10 8 8 8 15 15 30 7 7 7 17 17 32 5 5 5 34 34 35 1 1 9 11 11 11 18 18 37 13 13 13 18 18 39 2 2 16 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 5 6 19 6 19 19 8 9 20 9 20 20 7 14 21 14 21 21 10 22 23 22 23 23 11 13 13 12 24 25 24 25 25 15 26 27 26 27 27 11 28 29 28 29 29 10 16 16 15 30 31 30 31 31 17 32 33 32 33 33 34 35 36 35 36 36 9 12 12 18 37 38 37 38 38 18 39 40 39 40 40 16 17 17 112.3041 112.5585 106.8038 109.0717 107.7362 108.1512 113.9543 114.1578 108.8844 103.0322 108.3169 108.1584 112.1407 111.5549 108.144 111.3893 107.0126 106.2611 111.7136 108.8796 110.7409 109.109 109.9885 106.2394 122.8114 115.9166 121.2542 104.8068 112.6953 109.3139 112.5885 109.9859 107.4282 105.7177 110.6366 115.4914 107.8056 110.1536 106.8364 113.3678 109.7291 110.2674 109.443 108.6378 105.0576 122.7034 122.6006 114.6155 104.6638 111.1965 115.3013 107.565 111.0574 106.8646 112.837 110.1074 109.5032 109.0469 109.4095 105.685 111.2774 110.5044 111.6024 108.2095 107.4629 107.6236 125.6352 125.7862 108.5786 115.7411 110.9271 109.7579 107.8706 107.1741 104.7373 110.6321 112.2252 108.3544 109.3111 107.7829 108.4051 121.7029 122.9081 115.3855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 5 5 5 6 6 6 19 19 19 4 4 4 6 6 6 19 19 19 4 4 4 5 5 5 19 19 19 3 3 3 9 9 9 20 20 20 3 3 3 8 8 8 20 20 20 3 3 14 14 21 21 3 3 3 7 7 7 21 21 21 3 3 3 22 22 22 23 23 23 5 5 13 13 5 5 5 11 11 11 4 4 4 24 24 24 25 25 25 4 4 26 26 27 27 6 6 28 28 29 29 7 7 7 10 10 10 8 8 30 30 31 31 7 7 7 32 32 32 33 33 33 11 11 37 37 38 38 13 13 39 39 40 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 8 9 20 8 9 20 8 9 20 7 14 21 7 14 21 7 14 21 10 22 23 10 22 23 10 22 23 12 24 25 12 24 25 12 24 25 15 26 27 15 26 27 15 26 27 11 13 11 13 11 13 34 35 36 34 35 36 34 35 36 11 28 29 11 28 29 11 28 29 10 16 10 16 17 32 33 17 32 33 15 30 31 15 30 31 15 30 31 1 12 1 12 1 12 7 16 7 16 7 16 18 37 38 18 37 38 1 9 1 9 1 9 18 39 40 18 39 40 18 39 40 2 17 2 17 2 17 2 16 2 16 2 -179.7081 62.2766 -58.682 -56.146 -174.1612 64.8801 62.3979 -55.6174 -176.576 77.1023 -157.1604 -40.6557 -48.3871 77.3502 -166.1451 -165.5578 -39.8205 76.6842 -64.3586 175.0716 58.614 60.9831 -59.5867 -176.0443 177.8905 57.3207 -59.1369 -161.073 76.1618 -43.2168 -36.8447 -159.6099 81.0115 77.5853 -45.1799 -164.5585 152.9917 36.5407 -84.9554 28.8973 -87.5537 150.9501 -85.6473 157.9017 36.4055 19.5291 -158.9552 -106.2985 75.2171 137.9586 -40.5258 -58.9399 61.3033 -178.9778 67.2112 -172.5457 -52.8268 -176.585 -56.3419 63.377 -42.293 -164.9886 79.7573 78.1427 -44.5528 -159.8069 -165.6926 71.6118 -43.6423 -0.4795 -177.0397 177.9259 1.3657 -156.0198 -33.9297 81.8609 25.4702 147.5603 -96.6491 30.4417 -85.4111 152.7521 153.276 37.4232 -84.4136 -86.956 157.1912 35.3543 169.4041 -10.589 -72.2408 107.7661 43.9861 -136.007 11.8728 -171.3145 134.7265 -48.4608 -111.081 65.7317 -2.3091 120.997 -123.7417 -179.1255 -55.8194 59.4418 167.6501 -12.3567 -74.0004 105.9928 42.6117 -137.3952 -50.053 -172.4353 67.9002 -172.7376 64.88 -54.7844 72.119 -50.2634 -169.9278 156.035 -24.6291 31.1391 -149.525 -81.1578 98.1781 -130.3773 50.2957 -6.3076 174.3654 111.3206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:14,8,10,12,17,6,13,9,16,5,4,11,15,18,3,7,1,2/CRV:12.3,13.3,14.3,16.3,17.1,18.1/rA:40O1O1CCCCC3CCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7s10;s8;s7;s5;s1s9s12;s11;s13;s2s16s17;s3;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.777948 0.000000 4.854885 6.471432 0.000000 3.615336 6.830105 1.545080 0.000000 5.505717 5.620394 1.554793 2.555099 0.000000 6.077103 6.139093 1.540912 2.560084 2.524757 0.000000 6.343906 4.120401 2.542392 3.208422 1.512403 2.867348 0.000000 3.600790 7.930868 2.579250 1.552773 3.951726 3.027548 4.575493 0.000000 2.418188 7.695554 2.573541 1.543858 3.095314 3.940280 3.986919 2.461889 0.000000 6.689499 4.868031 2.558337 3.108381 3.002921 1.533698 2.508019 3.684730 4.559999 0.000000 6.845219 3.669398 2.885801 3.429584 2.516423 2.532579 1.344386 4.482996 4.582956 1.503861 0.000000 2.419661 8.966431 3.797981 2.478940 4.976099 4.519538 5.656403 1.532930 2.480783 5.103865 5.717335 0.000000 7.013759 3.608209 3.893266 4.376609 2.559909 4.369866 1.506034 5.844928 4.793065 3.891361 2.477323 6.732184 0.000000 6.637413 6.171905 2.540777 3.881420 1.536192 3.151441 2.495528 5.100470 4.311988 3.855711 3.433435 6.178921 3.210643 0.000000 1.205779 8.870081 3.748640 2.452269 4.554004 4.897193 5.369870 2.436415 1.515060 5.515522 5.769912 1.516145 6.205691 5.745891 0.000000 7.947842 2.372578 4.368226 4.708231 3.906941 3.886846 2.489804 5.667401 5.815664 2.530169 1.501618 6.820606 2.906025 4.726023 6.918645 0.000000 8.463570 2.379677 5.040169 5.628777 3.806498 5.127566 2.509752 6.991928 6.235579 4.341794 2.873197 7.995598 1.529635 4.157866 7.611863 2.593989 0.000000 8.742032 1.211833 5.288495 5.715901 4.409612 5.041105 2.911395 6.878051 6.580755 3.875809 2.551912 7.943426 2.527331 5.000283 7.809711 1.515021 1.511068 0.000000 4.816807 7.483332 1.117831 2.170601 2.180465 2.164338 3.473583 2.838394 2.764183 3.502431 3.928187 3.908073 4.722859 2.623869 3.800148 5.426068 5.904835 6.287315 0.000000 4.090579 6.002332 2.174766 1.116132 2.755952 2.838362 2.851488 2.183465 2.174094 2.789151 2.879912 2.993751 3.904611 4.244295 3.007667 3.933147 5.050877 4.959219 3.089093 0.000000 4.888595 6.080897 2.183145 2.644969 1.119969 3.476676 2.144826 4.146222 2.592659 3.927311 3.312847 4.854440 2.670900 2.159667 4.107474 4.567487 4.136717 4.902741 2.610614 2.862686 0.000000 6.921014 6.309605 2.165819 3.503936 2.757315 1.109303 3.165180 4.010803 4.727576 2.169116 2.945958 5.482016 4.574615 2.800373 5.775762 4.240896 5.178876 5.223975 2.444552 3.849274 3.815591 0.000000 6.057630 7.017202 2.190879 2.812586 3.497406 1.104960 3.920314 2.665503 4.219030 2.173583 3.464813 4.185447 5.425748 4.102758 4.868268 4.694251 6.182771 5.973648 2.505704 3.221931 4.336155 1.763766 0.000000 4.444930 7.635277 3.101132 2.201678 4.435094 3.056417 4.743635 1.101889 3.367710 3.352989 4.336785 2.192471 6.051495 5.621448 3.321126 5.330372 7.023554 6.672605 3.573799 2.363499 4.786044 4.103859 2.553042 0.000000 4.132530 8.512543 2.635450 2.203801 4.156667 2.925835 4.985853 1.104760 3.029932 3.948430 4.914364 2.176760 6.345189 5.024949 3.043222 6.203640 7.469152 7.422985 2.510572 3.054558 4.470360 3.711540 2.329652 1.766802 0.000000 2.802229 8.188578 2.639895 2.216094 3.029970 4.132995 4.239296 3.082486 1.106748 5.014059 5.018194 3.174280 5.006517 3.911869 2.152126 6.360867 6.485030 7.025492 2.427161 3.047124 2.445675 4.707164 4.450831 4.097986 3.297912 0.000000 2.736374 7.265730 3.152590 2.212246 3.178493 4.518783 3.821247 3.358746 1.104216 4.869307 4.560403 3.296860 4.301299 4.469862 2.169056 5.633259 5.774081 6.201028 3.534830 2.358975 2.416536 5.287287 4.974415 4.101342 4.057593 1.759390 0.000000 7.743004 4.881246 3.491324 4.167128 3.886184 2.168263 3.296327 4.562187 5.640837 1.109353 2.154148 6.025975 4.563849 4.449584 6.555747 2.714606 4.692585 4.043268 4.301483 3.876374 4.893230 2.391843 2.585076 4.099995 4.688228 6.046194 5.976280 0.000000 6.332259 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2.177671 3.524467 2.749497 1.106658 3.168513 4.075100 4.772598 2.174818 2.957700 5.574241 4.595538 2.846267 5.884400 4.279264 5.314042 5.403318 2.471437 3.865504 3.804207 0.000000 6.211091 7.121289 2.200956 2.833097 3.507325 1.105758 3.954189 2.734392 4.255734 2.185485 3.496763 4.272463 5.478105 4.146691 4.965579 4.740356 6.283068 6.060651 2.511367 3.231951 4.340577 1.769692 0.000000 4.570646 7.517372 3.036554 2.234197 4.438943 2.959976 4.824736 1.103291 3.417818 3.347550 4.410366 2.217425 6.182363 5.596544 3.393521 5.442372 7.118637 6.676019 3.436248 2.469418 4.813597 3.984921 2.393925 0.000000 4.027616 8.536519 2.738747 2.195389 4.227553 3.202274 5.143104 1.108869 2.843812 4.228719 5.144365 2.188803 6.473017 5.112356 2.912949 6.453506 7.658244 7.553387 2.528704 3.085621 4.450674 3.987030 2.678197 1.783167 0.000000 2.881275 8.090806 2.716104 2.204896 3.229620 4.186008 4.444520 2.922435 1.111180 5.082958 5.171544 3.128065 5.253742 4.097693 2.155101 6.527344 6.740073 7.097253 2.449869 3.077045 2.700341 4.787233 4.439830 3.974369 2.904536 0.000000 2.757964 6.870934 3.137489 2.258932 3.152328 4.544859 3.845795 3.409930 1.103374 4.914708 4.610939 3.340907 4.322468 4.403162 2.179753 5.707676 5.760234 6.035660 3.469643 2.458777 2.364193 5.284856 5.014498 4.282368 3.921655 1.778309 0.000000 7.769956 5.147989 3.506192 4.179326 3.908230 2.185215 3.320031 4.623656 5.666002 1.109861 2.161619 5.964949 4.613796 4.547921 6.548059 2.733670 4.774662 4.196847 4.325028 3.880066 4.895866 2.415281 2.600746 4.064261 5.013216 6.118560 6.021637 0.000000 6.293884 5.103266 2.983394 2.973259 3.667897 2.193990 3.184893 3.322533 4.459692 1.112338 2.153052 4.449718 4.497756 4.814988 5.104667 2.853231 4.963575 4.263939 3.949971 2.440217 4.384359 3.079741 2.434321 2.734704 4.014660 5.139030 4.835735 1.763669 0.000000 2.888668 7.995307 4.424884 2.934200 5.461996 4.975617 5.794377 2.204667 3.109565 5.110182 5.651149 1.109438 6.775666 6.854944 2.149716 6.477561 7.822970 7.375302 4.830436 2.870279 5.344871 6.048721 4.715638 2.460567 3.090823 3.959325 3.709699 6.005233 4.334720 0.000000 2.768124 9.448824 4.703608 3.435297 5.952834 5.333524 6.665123 2.250589 3.356508 5.923389 6.655587 1.103456 7.763613 7.108529 2.190330 7.717512 8.959320 8.688447 4.698268 3.903659 5.831445 6.280522 4.860938 2.791853 2.475515 3.751694 4.247520 6.779145 5.327229 1.777297 0.000000 7.323705 4.489047 4.216530 4.907774 2.689632 4.855911 2.170646 6.438926 5.129137 4.669569 3.365535 7.220792 1.107065 2.878762 6.573649 3.970925 2.179071 3.474063 4.826726 4.682032 2.631757 4.855266 5.938417 6.811409 6.838947 5.313361 4.566877 5.317451 5.341832 7.431698 8.244216 0.000000 6.438306 3.664632 4.233231 4.365088 3.027946 4.939291 2.165685 5.872146 4.533583 4.446028 3.086377 6.392970 1.110769 3.963965 5.759052 3.437151 2.186525 2.870145 5.067491 3.817041 2.749777 5.309283 5.922211 6.202964 6.522205 5.057450 3.811819 5.244835 4.767108 6.380410 7.474228 1.767568 0.000000 7.532800 6.583230 2.832726 4.342874 2.210902 2.902479 2.878422 5.389971 5.068630 3.654216 3.478892 6.689609 3.774802 1.104427 6.494042 4.760791 4.621672 5.324932 2.896313 4.712591 3.087525 2.203440 3.802780 5.648459 5.277855 4.839965 5.250224 4.024626 4.662146 7.245015 7.473708 3.529768 4.636582 0.000000 6.594272 7.514690 2.840512 4.107701 2.202349 3.692362 3.507327 5.206317 4.285687 4.706512 4.485618 6.259892 4.186657 1.106116 5.734667 5.881726 5.423356 6.289296 2.461920 4.729675 2.463665 3.342557 4.448753 5.793193 4.967009 3.747713 4.426339 5.358291 5.506212 6.974766 6.968387 3.705761 4.742003 1.790739 0.000000 7.440432 6.258451 3.546068 4.760033 2.215591 4.156945 2.771046 6.108745 5.053473 4.627211 3.891533 7.144943 2.936100 1.105205 6.587056 5.001226 3.958675 5.066847 3.697828 5.004332 2.526445 3.773933 5.160903 6.553303 6.142406 4.823177 4.873440 5.184559 5.525938 7.649252 8.015776 2.239612 3.703701 1.781522 1.784718 0.000000 7.700251 2.595534 4.777764 4.791862 4.589341 4.292132 3.267878 5.603336 5.923979 2.810673 2.181697 6.397138 3.755279 5.677869 6.697527 1.109118 3.444866 2.147399 5.876722 3.873708 5.130510 4.841906 4.915661 5.184030 6.434554 6.729745 5.806771 3.006575 2.653730 6.017944 7.406721 4.822253 3.946736 5.629735 6.642045 5.922548 0.000000 8.822780 2.877852 4.980207 5.509831 4.611854 4.203206 3.272893 6.380485 6.734882 2.821499 2.170186 7.453103 3.766320 5.255120 7.736225 1.113600 3.121162 2.141494 5.972599 4.837362 5.391607 4.345446 4.940527 5.958830 6.997315 7.333439 6.677637 2.534576 3.247113 7.272254 8.433061 4.629417 4.397615 4.935482 6.308666 5.400823 1.760297 0.000000 8.912420 2.573277 6.067795 6.511725 4.775262 6.297416 3.523254 7.947038 6.941133 5.478790 3.964272 8.646840 2.216663 5.192624 8.181794 3.510027 1.103251 2.154627 6.924786 5.888825 4.862347 6.382448 7.346383 8.060611 8.577147 7.415069 6.294763 5.859062 5.969926 8.549796 9.739640 2.579411 2.496376 5.523207 6.162721 4.601327 4.238231 4.038630 0.000000 9.070737 3.085966 5.305460 6.106045 4.095000 5.223195 2.859682 7.452383 6.818977 4.481652 3.113973 8.433060 2.172060 4.212742 8.159319 2.874770 1.109816 2.139662 6.106713 5.636702 4.562669 5.075006 6.283900 7.468537 7.937062 7.171309 6.421046 4.653888 5.224339 8.463520 9.482906 2.458598 3.086596 4.229412 5.281116 3.714262 3.905318 3.048938 1.795001 0.000000 0.6694178 0.2248719 0.2170225 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10644 LenP2D= 34861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.18D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -771.869970965468 -772.022125983586 -0.152155018119 -772.196557096055 -0.174431112468 -771.355700039235 0.840857056820 -772.208177165551 -0.852477126316 -772.298993886174 -0.090816720623 -772.299515385086 -0.000521498912 -772.299601145962 -0.000085760876 -772.299604983993 -0.000003838031 -772.299759489895 -0.000154505901 -772.299759703727 -0.000000213832 -772.299759880833 -0.000000177106 -772.299760107453 -0.000000226620 -772.299760121786 -0.000000014333 -772.299760123129 -0.000000001343 -772.299760123243 -0.000000000114 -772.299760123245 -0.000000000002 -772.299760123 17 7.691653258437e+02 -4.510362908955e+03 1.612442578622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99313554e-01 1.20729658e+00 3.02576101e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.052916124 -0.038975413 -0.041397697 -0.063674863 -0.033448408 0.022792805 -0.000294816 -0.001092988 -0.001152909 -0.003979915 -0.000046925 -0.000455418 0.009783446 0.000994213 -0.000298718 0.001291338 0.009848498 0.001517818 0.006676503 -0.000217023 -0.014982109 -0.000873618 0.002271686 0.007946522 -0.013531730 0.000807365 -0.002569199 0.004632934 0.002306048 0.004240787 -0.003636588 0.003335884 0.015133395 0.004207905 0.003003552 0.013565826 0.000744191 -0.002333439 -0.007394077 -0.003231787 0.002360829 -0.004078203 -0.037406343 0.027159694 0.029979994 0.004690188 -0.000591824 0.007889600 -0.004468630 -0.000121527 -0.013563404 0.042998745 0.022265236 -0.017884211 -0.000854797 -0.003805916 0.001134268 0.002937435 0.003441209 -0.001702741 -0.002887283 0.003689838 0.003370303 0.000028862 -0.001163647 0.000849006 0.000670246 0.000137809 0.000189722 -0.000306767 0.001188396 0.001912673 -0.000162186 0.001628592 -0.002126060 0.002026654 0.002101225 0.000339037 0.002948358 -0.001785351 -0.001379580 -0.000427240 -0.001113281 0.000451700 -0.000193535 -0.000666596 0.001836535 -0.000583318 -0.002348429 -0.002066479 0.001552568 -0.001427057 -0.002003344 0.001044413 -0.000168538 0.001671587 -0.001430403 -0.000614699 -0.000780949 -0.001815789 0.002580781 0.003747772 0.006196161 0.002693415 -0.003534574 -0.004465940 -0.000488874 -0.005087163 -0.002964251 -0.000157140 -0.000573618 -0.000075975 -0.001549926 -0.002152835 -0.000772063 0.000060518 0.004616841 0.002691768 0.000242212 0.001997099 0.063674863 0.012708521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -772.314135083677 -772.314164489935 -0.000029406257 -772.314164479122 0.000000010813 -772.314164700359 -0.000000221238 -772.314164839702 -0.000000139342 -772.314164846504 -0.000000006802 -772.314164846758 -0.000000000255 -772.314164846803 -0.000000000045 -772.314164846794 0.000000000009 -772.314164847 9 7.683267212828e+02 -4.483845893963e+03 1.599657192492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85914 0.97949 0.85262 1.10814 1.00282 1.25728 0.31316 0.29882 0.37941 1.13255 0.85914 0.97874 0.85975 1.03442 1.01963 1.31026 0.31894 0.26212 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0.36467 0.80185 0.72141 0.89198 0.10236 0.12396 0.08963 1.17422 0.81411 0.72294 0.68406 0.88658 0.91526 0.90089 0.12735 0.19059 0.19385 1.17426 0.81415 0.72513 0.65959 0.88027 0.92816 0.87574 0.12097 0.21577 0.13285 1.17471 0.81384 0.79553 0.35532 0.74122 0.77806 0.90760 0.12400 0.07833 0.06094 0.51596 0.29564 0.51832 0.21654 0.51809 0.25071 0.51540 0.27067 0.51660 0.26435 0.51609 0.25181 0.51330 0.27950 0.50409 0.25691 0.50954 0.23655 0.51178 0.27354 0.51198 0.26276 0.50482 0.25126 0.50802 0.24300 0.51379 0.26084 0.51008 0.25400 0.51227 0.26181 0.51140 0.26816 0.51236 0.27308 0.50496 0.24186 0.50285 0.25888 0.50938 0.24084 0.50559 0.26906 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.183408 -0.196404 -0.093104 -0.063197 -0.196815 -0.501548 0.210701 -0.480630 -0.582617 -0.532054 0.219342 -0.523157 -0.547519 -0.753105 0.118212 -0.609837 -0.526887 0.170452 0.188407 0.265144 0.231201 0.213938 0.219059 0.232102 0.207196 0.238998 0.253906 0.214677 0.225263 0.243918 0.248982 0.225360 0.235913 0.225919 0.220444 0.214562 0.253182 0.238265 0.249787 0.225352 0.00000 -5.70518681e-02 1.89666824e+00 3.37058523e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1450 4.8208 0.8567 4.8985 -137.7409 -119.3138 -104.2354 -1.2099 12.9820 -1.3821 -17.3108 1.1163 16.1946 -1.2099 12.9820 -1.3821 -22.7862 4.4917 3.7243 8.6683 117.9305 22.7334 -13.0904 -4.1434 2.9718 -34.1696 -5800.3387 -1280.7587 -1082.4341 15.8245 278.4050 -16.8197 23.4415 -17.8255 17.1093 -1319.4513 -1011.9507 -390.0577 -27.9507 52.5579 13.9220 0 -772.3141648 4.677E-9 1.727E-5 -12.8701886,0.8299088,12.0402798,-0.8995142,9.6517651,-1.0275518 C01 [X(C16H22O2)] -0.0570519 1.8966682 0.3370585 @ 0.000008107 -0.000019126 -0.000002562 0.000012602 0.000034001 0.000003659 0.000019033 -0.000004793 0.000009863 0.000013593 -0.000009029 0.000040053 -0.000026346 0.000018140 -0.000034153 -0.000003061 0.000010088 -0.000012340 0.000023690 0.000005952 -0.000000979 0.000006422 0.000015737 -0.000037823 -0.000001555 -0.000030776 -0.000024208 -0.000001891 -0.000005745 0.000005752 -0.000023518 -0.000016601 0.000013781 -0.000014615 0.000010338 0.000011598 -0.000011891 -0.000004664 0.000009394 0.000008834 -0.000018034 0.000016585 -0.000003190 0.000008343 0.000000850 0.000093710 -0.000011615 -0.000022768 0.000000419 0.000024931 -0.000041207 -0.000043883 -0.000071327 0.000003477 -0.000010698 0.000001044 0.000001117 -0.000003511 0.000011346 -0.000000955 -0.000001975 0.000001937 0.000008857 -0.000001829 -0.000000968 -0.000000595 0.000005847 -0.000004392 0.000005068 -0.000005015 -0.000004302 0.000012772 -0.000015363 0.000001282 0.000016621 0.000011944 0.000009861 0.000009683 0.000004211 0.000006434 0.000006078 -0.000001640 0.000000588 0.000002459 -0.000004498 -0.000000708 -0.000000892 0.000003917 -0.000009633 0.000000003 -0.000000188 0.000001018 -0.000000793 -0.000003249 0.000002435 -0.000001448 0.000004282 0.000000802 0.000002401 -0.000001903 0.000003493 0.000003874 0.000004159 0.000003198 -0.000002159 -0.000000141 0.000003645 -0.000006893 -0.000018119 0.000014503 -0.000004399 -0.000032889 0.000017603 -0.000001387 0.000005744 -0.000001006 0.000001744 0.000004455 0.000005999 0.000009870 224.1699999999999 AuxInfo=1/0/N:14,8,10,12,17,6,13,9,16,5,4,11,15,18,3,7,1,2/CRV:12.3,13.3,14.3,16.3,17.1,18.1/rA:40O1O1CCCCC3CCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7s10;s8;s7;s5;s1s9s12;s11;s13;s2s16s17;s3;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000263980 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:14,8,10,12,17,6,13,9,16,5,4,11,15,18,3,7,1,2/CRV:12.3,13.3,14.3,16.3,17.1,18.1/rA:40O1O1CCCCC3CCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7s10;s8;s7;s5;s1s9s12;s11;s13;s2s16s17;s3;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22389.inp" -scrdir="/scratch/" chk=000263980-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 000263980 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000521 0.000117 0.079017 0.022864 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.696098e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.5478189460 224 520 224 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 224.1699999999999 AuxInfo=1/0/N:14,8,10,12,17,6,13,9,16,5,4,11,15,18,3,7,1,2/CRV:12.3,13.3,14.3,16.3,17.1,18.1/rA:40O1O1CCCCC3CCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7s10;s8;s7;s5;s1s9s12;s11;s13;s2s16s17;s3;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.108203 0.000000 4.995752 6.442781 0.000000 3.673702 6.581872 1.553042 0.000000 5.623101 5.647447 1.560124 2.585545 0.000000 6.207496 6.272057 1.551303 2.582049 2.534196 0.000000 6.382372 4.131361 2.565846 3.256533 1.532231 2.897139 0.000000 3.650232 7.718310 2.612815 1.563184 3.996918 3.091449 4.653092 0.000000 2.486612 7.347183 2.606982 1.552653 3.149509 3.980669 4.043827 2.439034 0.000000 6.709798 4.970212 2.562328 3.118592 3.018444 1.544650 2.535365 3.743861 4.581056 0.000000 6.844409 3.723243 2.908723 3.464570 2.545850 2.562630 1.365851 4.558999 4.624882 1.521935 0.000000 2.487292 8.369856 3.868127 2.463361 5.022272 4.573249 5.634992 1.545814 2.496377 5.038321 5.644439 0.000000 7.015389 3.575378 3.928711 4.436648 2.591434 4.417959 1.524920 5.930778 4.855012 3.943694 2.520359 6.698413 0.000000 6.803551 6.472897 2.576592 3.923830 1.555993 3.205810 2.551049 5.157662 4.363010 3.935085 3.523490 6.285558 3.258529 0.000000 1.253769 8.290163 3.836905 2.463543 4.626439 4.975482 5.383708 2.440004 1.537763 5.501149 5.747235 1.536689 6.200840 5.860436 0.000000 7.881916 2.439501 4.407981 4.747802 3.963830 3.934847 2.535875 5.745481 5.857517 2.563324 1.523898 6.688277 2.978304 4.853253 6.849920 0.000000 8.376322 2.446143 5.127261 5.666699 3.918733 5.236543 2.561815 7.058445 6.269168 4.406511 2.903539 7.878348 1.550075 4.391450 7.535647 2.578859 0.000000 8.406503 1.259492 5.305766 5.618673 4.461985 5.144877 2.933392 6.820902 6.441125 3.948435 2.585919 7.609582 2.525835 5.235593 7.511244 1.529678 1.521521 0.000000 5.027843 7.497493 1.112490 2.156046 2.174646 2.172427 3.490378 2.839336 2.781664 3.508068 3.951019 4.052994 4.748161 2.639291 3.944261 5.468052 6.014922 6.332851 0.000000 4.023964 5.675785 2.181302 1.109423 2.807364 2.857223 2.924504 2.182751 2.171450 2.797518 2.925617 2.826253 3.997943 4.314780 2.902535 3.978308 5.073111 4.820195 3.075305 0.000000 4.998954 5.942746 2.179164 2.665615 1.111290 3.477681 2.139881 4.173146 2.648853 3.923810 3.317516 4.894924 2.676670 2.150456 4.174326 4.596170 4.193949 4.853540 2.600571 2.901132 0.000000 7.088989 6.591803 2.177671 3.524467 2.749497 1.106658 3.168512 4.075100 4.772597 2.174819 2.957699 5.574241 4.595537 2.846266 5.884400 4.279264 5.314041 5.403318 2.471437 3.865504 3.804206 0.000000 6.211091 7.121289 2.200957 2.833098 3.507325 1.105758 3.954188 2.734392 4.255734 2.185485 3.496762 4.272462 5.478105 4.146692 4.965579 4.740356 6.283069 6.060651 2.511367 3.231951 4.340578 1.769692 0.000000 4.570646 7.517372 3.036554 2.234197 4.438944 2.959976 4.824736 1.103291 3.417818 3.347550 4.410365 2.217425 6.182363 5.596545 3.393521 5.442372 7.118637 6.676018 3.436248 2.469419 4.813598 3.984921 2.393925 0.000000 4.027617 8.536519 2.738747 2.195389 4.227554 3.202274 5.143103 1.108869 2.843813 4.228718 5.144365 2.188803 6.473018 5.112356 2.912949 6.453506 7.658245 7.553387 2.528703 3.085622 4.450675 3.987031 2.678197 1.783168 0.000000 2.881275 8.090806 2.716105 2.204896 3.229621 4.186008 4.444520 2.922435 1.111181 5.082958 5.171544 3.128064 5.253743 4.097693 2.155101 6.527344 6.740074 7.097253 2.449869 3.077045 2.700341 4.787233 4.439830 3.974369 2.904536 0.000000 2.757964 6.870934 3.137488 2.258932 3.152328 4.544859 3.845795 3.409930 1.103374 4.914708 4.610939 3.340907 4.322468 4.403162 2.179753 5.707676 5.760234 6.035659 3.469643 2.458777 2.364193 5.284855 5.014499 4.282369 3.921656 1.778309 0.000000 7.769956 5.147989 3.506192 4.179327 3.908231 2.185216 3.320031 4.623656 5.666002 1.109862 2.161619 5.964949 4.613797 4.547921 6.548060 2.733670 4.774663 4.196847 4.325028 3.880067 4.895867 2.415281 2.600746 4.064261 5.013217 6.118561 6.021638 0.000000 6.293883 5.103266 2.983393 2.973259 3.667897 2.193991 3.184893 3.322532 4.459691 1.112338 2.153052 4.449717 4.497756 4.814988 5.104666 2.853231 4.963575 4.263938 3.949970 2.440217 4.384359 3.079741 2.434321 2.734704 4.014660 5.139030 4.835735 1.763670 0.000000 2.888668 7.995306 4.424884 2.934200 5.461997 4.975617 5.794377 2.204668 3.109564 5.110181 5.651149 1.109439 6.775666 6.854944 2.149716 6.477562 7.822971 7.375301 4.830436 2.870280 5.344871 6.048721 4.715639 2.460567 3.090824 3.959325 3.709699 6.005234 4.334720 0.000000 2.768124 9.448824 4.703608 3.435297 5.952834 5.333524 6.665123 2.250589 3.356508 5.923388 6.655587 1.103457 7.763614 7.108529 2.190330 7.717512 8.959321 8.688447 4.698267 3.903659 5.831446 6.280522 4.860938 2.791854 2.475515 3.751694 4.247520 6.779146 5.327229 1.777298 0.000000 7.323705 4.489048 4.216530 4.907774 2.689632 4.855912 2.170646 6.438926 5.129136 4.669570 3.365535 7.220792 1.107065 2.878762 6.573649 3.970925 2.179071 3.474063 4.826726 4.682032 2.631756 4.855265 5.938417 6.811409 6.838947 5.313361 4.566877 5.317451 5.341833 7.431698 8.244216 0.000000 6.438305 3.664632 4.233230 4.365088 3.027945 4.939291 2.165685 5.872146 4.533582 4.446028 3.086377 6.392970 1.110769 3.963965 5.759052 3.437151 2.186525 2.870145 5.067491 3.817041 2.749777 5.309282 5.922211 6.202964 6.522205 5.057450 3.811819 5.244835 4.767108 6.380410 7.474228 1.767567 0.000000 7.532800 6.583230 2.832726 4.342875 2.210903 2.902479 2.878421 5.389971 5.068630 3.654216 3.478892 6.689609 3.774802 1.104427 6.494043 4.760791 4.621672 5.324931 2.896313 4.712591 3.087525 2.203440 3.802781 5.648459 5.277855 4.839965 5.250224 4.024626 4.662146 7.245015 7.473708 3.529767 4.636581 0.000000 6.594271 7.514690 2.840512 4.107701 2.202349 3.692362 3.507327 5.206317 4.285687 4.706513 4.485618 6.259891 4.186657 1.106116 5.734667 5.881725 5.423356 6.289295 2.461921 4.729675 2.463665 3.342557 4.448754 5.793193 4.967010 3.747713 4.426339 5.358291 5.506212 6.974766 6.968387 3.705761 4.742002 1.790740 0.000000 7.440432 6.258452 3.546068 4.760033 2.215591 4.156945 2.771046 6.108745 5.053473 4.627212 3.891533 7.144942 2.936100 1.105205 6.587056 5.001226 3.958674 5.066847 3.697828 5.004332 2.526445 3.773933 5.160904 6.553304 6.142407 4.823177 4.873440 5.184559 5.525938 7.649253 8.015777 2.239612 3.703701 1.781522 1.784718 0.000000 7.700251 2.595534 4.777764 4.791863 4.589340 4.292133 3.267878 5.603336 5.923979 2.810673 2.181698 6.397138 3.755279 5.677869 6.697527 1.109119 3.444867 2.147398 5.876722 3.873708 5.130511 4.841906 4.915661 5.184030 6.434555 6.729746 5.806771 3.006575 2.653730 6.017944 7.406721 4.822254 3.946736 5.629735 6.642045 5.922548 0.000000 8.822780 2.877852 4.980206 5.509831 4.611854 4.203206 3.272893 6.380485 6.734881 2.821499 2.170186 7.453103 3.766320 5.255120 7.736225 1.113600 3.121162 2.141494 5.972599 4.837361 5.391607 4.345445 4.940527 5.958830 6.997315 7.333439 6.677637 2.534576 3.247113 7.272254 8.433061 4.629417 4.397616 4.935482 6.308666 5.400822 1.760298 0.000000 8.912419 2.573278 6.067794 6.511724 4.775261 6.297416 3.523254 7.947038 6.941133 5.478790 3.964271 8.646839 2.216663 5.192624 8.181793 3.510026 1.103250 2.154626 6.924786 5.888824 4.862347 6.382447 7.346382 8.060610 8.577147 7.415070 6.294763 5.859062 5.969926 8.549796 9.739640 2.579411 2.496375 5.523206 6.162720 4.601327 4.238230 4.038630 0.000000 9.070736 3.085967 5.305460 6.106045 4.094999 5.223195 2.859682 7.452383 6.818976 4.481652 3.113974 8.433060 2.172061 4.212742 8.159319 2.874769 1.109816 2.139662 6.106713 5.636702 4.562670 5.075006 6.283900 7.468537 7.937062 7.171309 6.421046 4.653888 5.224339 8.463520 9.482906 2.458598 3.086596 4.229412 5.281116 3.714262 3.905318 3.048938 1.795000 0.000000 C16H22O2 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 0 224.1699999999999 AuxInfo=1/0/N:14,8,10,12,17,6,13,9,16,5,4,11,15,18,3,7,1,2/CRV:12.3,13.3,14.3,16.3,17.1,18.1/rA:40O1O1CCCCC3CCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s6;s7s10;s8;s7;s5;s1s9s12;s11;s13;s2s16s17;s3;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6694177 0.2248720 0.2170226 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= 11628 NPrTT= 58414 LenC2= 10644 LenP2D= 34861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.18D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -771.899780666028 -772.041181533037 -0.141400867009 -772.168737192118 -0.127555659082 -771.334866044544 0.833871147574 -772.236468845469 -0.901602800925 -772.311377320264 -0.074908474795 -772.313913764798 -0.002536444534 -772.314086952381 -0.000173187583 -772.314102655643 -0.000015703263 -772.314107311280 -0.000004655637 -772.314324170678 -0.000216859397 -772.314324421430 -0.000000250752 -772.314324617202 -0.000000195773 -772.314324993665 -0.000000376463 -772.314325014735 -0.000000021070 -772.314325015999 -0.000000001264 -772.314325016101 -0.000000000102 -772.314325016079 0.000000000022 -772.314325016 18 7.683258467082e+02 -4.483844707687e+03 1.599656717017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239442. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 2.15D+02 7.82D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 5.50D+01 3.05D+00. 120 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 9.96D-02 2.79D-02. 120 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 2.81D-05 3.18D-04. 60 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.01D-09 3.13D-06. 4 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 2.16D-13 3.14D-08. 1 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 2.97D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 545 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.861 4.115 150.122 -0.546 -5.387 164.888 262.704 13.019 265.647 -16.797 -11.782 307.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3532.100S Tue Mar 6 05:15:13 2018 -18.75706 -18.75581 -9.99092 -9.99044 -9.91344 -9.91301 -9.91296 -9.91256 -9.91161 -9.91019 -9.90992 -9.90919 -9.90826 -9.90678 -9.90664 -9.90628 -9.90039 -9.89321 -0.95280 -0.95105 -0.79036 -0.76939 -0.73447 -0.71359 -0.67895 -0.66831 -0.65436 -0.63399 -0.60149 -0.58141 -0.55565 -0.53974 -0.51714 -0.48352 -0.47741 -0.44972 -0.44328 -0.43408 -0.42910 -0.41376 -0.40662 -0.39697 -0.39149 -0.38884 -0.38200 -0.37288 -0.36920 -0.36585 -0.35541 -0.35187 -0.34597 -0.33923 -0.33619 -0.33048 -0.32676 -0.31913 -0.31528 -0.31023 -0.29970 -0.29724 -0.29600 -0.27728 -0.27320 -0.26365 -0.20802 -0.19824 -0.19663 -0.06680 -0.06616 -0.01811 0.06008 0.06966 0.07544 0.07791 0.08813 0.09768 0.10246 0.10501 0.10997 0.11444 0.11983 0.12033 0.12922 0.13557 0.13842 0.14665 0.14768 0.15292 0.15575 0.16200 0.16485 0.16974 0.17343 0.17477 0.18464 0.18651 0.19178 0.19715 0.19942 0.20598 0.21143 0.21402 0.21612 0.22343 0.22724 0.23677 0.23726 0.24353 0.24713 0.26169 0.27517 0.27899 0.28684 0.29220 0.30540 0.30794 0.31650 0.32300 0.32948 0.33533 0.34154 0.34879 0.35962 0.36381 0.37296 0.37508 0.39004 0.39352 0.40153 0.40566 0.41410 0.42011 0.43109 0.43346 0.43894 0.45488 0.46045 0.46205 0.48003 0.48191 0.49433 0.50057 0.50806 0.51778 0.52525 0.53050 0.53848 0.54334 0.55848 0.57653 0.58740 0.60036 0.60584 0.63553 0.65181 0.69678 0.71256 0.73235 0.75253 0.76188 0.77092 0.79035 0.81576 0.83602 0.85161 0.86477 0.87832 0.88827 0.88974 0.90434 0.91489 0.92160 0.93326 0.95383 0.96864 0.98413 1.00344 1.01193 1.02434 1.05638 1.08264 1.08901 1.09263 1.10708 1.12161 1.12746 1.13953 1.15533 1.16487 1.16868 1.17440 1.20588 1.21974 1.23724 1.25790 1.28511 1.30344 1.33661 1.38926 1.39947 1.41996 1.42921 1.49851 1.56225 1.66400 1.67843 22.37849 22.43467 22.49184 22.53385 22.59547 22.60140 22.60699 22.63242 22.64914 22.66290 22.66501 22.67787 22.69194 22.70318 22.72483 22.79197 41.53907 41.54348 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.183415 -0.196399 -0.093817 -0.063151 -0.196671 -0.500884 0.210250 -0.480545 -0.582517 -0.532229 0.219340 -0.523324 -0.547423 -0.753168 0.118296 -0.609869 -0.526753 0.170412 0.188449 0.265178 0.231313 0.213886 0.218977 0.232102 0.207244 0.238972 0.253921 0.214689 0.225209 0.243948 0.248993 0.225385 0.235980 0.225966 0.220469 0.214609 0.253173 0.238275 0.249776 0.225354 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 O O C C C C C C C C C C C C C C C C -0.183415 -0.196399 0.094632 0.202027 0.034641 -0.068021 0.210250 -0.041200 -0.089624 -0.092331 0.219340 -0.030383 -0.086058 -0.092123 0.118296 -0.118422 -0.051623 0.170412 0.00000 -6.16354749e-02 1.76029653e+00 7.81817100e-01 1.80861059e+02 4.11488987e+00 1.50121800e+02 -5.45624600e-01 -5.38702676e+00 1.64887621e+02 -6.2697 -0.0003 0.0006 0.0010 10.9443 11.6407 27.2102 43.3828 58.5743 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8813 43.0785 58.5626 70.9457 95.0415 125.6340 135.5979 151.8837 176.4781 205.1241 239.9907 259.3101 299.1057 303.9057 329.9996 349.7070 388.8104 401.0104 437.5048 457.1485 465.4429 492.4366 500.1996 532.1203 550.8983 567.6058 603.5870 644.6601 667.9492 714.2181 729.4222 767.3685 809.4872 827.2843 841.8007 845.7117 858.4019 891.1178 912.8172 934.4423 949.4039 973.5904 982.7653 985.0634 1004.2269 1030.3538 1039.1203 1046.1206 1083.0933 1085.0068 1094.4471 1123.1297 1128.3972 1135.8092 1147.8171 1157.0332 1165.0059 1171.3231 1181.5080 1191.8183 1199.4882 1206.8284 1223.3691 1241.7114 1251.2119 1255.9147 1277.8513 1284.1541 1286.3244 1295.6321 1308.9425 1309.4471 1315.5938 1336.8972 1339.1850 1348.7409 1362.4117 1367.0459 1387.3851 1423.3147 1425.0039 1430.0004 1440.9346 1460.9568 1464.9382 1471.6111 1476.5491 1477.4903 1487.9996 1636.2841 1660.2963 1697.4019 2934.6485 2938.2128 2944.2730 2952.3170 2959.0111 2966.1840 2974.2131 2976.1259 2977.4287 2981.5903 2985.4532 2986.4128 2999.7511 3003.0650 3018.2701 3044.9250 3063.1885 3068.3877 3068.9011 3074.1852 3078.4144 3078.8017 8.5987 3.8773 3.6174 3.6999 2.8157 3.2176 2.9721 2.0754 2.6958 1.1827 2.5757 2.5400 2.6447 2.6229 2.7883 3.0337 2.5112 3.0014 3.0084 2.4984 4.1612 2.9721 3.2841 3.0802 3.7747 3.3705 2.5984 3.7954 2.6753 2.2844 1.9216 2.5795 3.0256 1.8914 2.3082 2.1032 2.3551 2.0445 1.6614 1.7152 1.5806 1.8876 1.9732 2.1226 1.8673 2.2298 1.8278 1.9946 2.5900 2.2618 2.0631 1.5230 1.7647 1.8688 1.4480 2.5404 2.0131 1.3383 1.5914 1.9489 1.6775 1.5823 1.4239 1.4015 1.5478 1.5177 1.3553 1.3585 1.3655 1.2978 1.3797 1.5537 1.4802 1.7388 1.4555 1.4928 1.5900 2.1109 1.2208 1.0771 1.0833 1.0824 1.0911 1.0866 1.0722 1.0859 1.0748 1.0650 1.0664 9.8862 12.0699 7.2456 1.0646 1.0659 1.0804 1.0797 1.0681 1.0718 1.0748 1.0368 1.0635 1.0868 1.0692 1.0656 1.0907 1.0683 1.0941 1.1016 1.0957 1.0957 1.0974 1.0985 1.0984 1.0983 0.0037 0.0042 0.0073 0.0110 0.0150 0.0299 0.0322 0.0282 0.0495 0.0293 0.0874 0.1006 0.1394 0.1427 0.1789 0.2186 0.2237 0.2844 0.3393 0.3076 0.5311 0.4246 0.4841 0.5139 0.6749 0.6398 0.5578 0.9293 0.7032 0.6866 0.6024 0.8949 1.1681 0.7627 0.9637 0.8863 1.0224 0.9565 0.8156 0.8824 0.8394 1.0542 1.1229 1.2135 1.1095 1.3947 1.1628 1.2861 1.7901 1.5688 1.4560 1.1319 1.3239 1.4204 1.1240 2.0038 1.6098 1.0818 1.3089 1.6310 1.4220 1.3578 1.2556 1.2731 1.4277 1.4105 1.3039 1.3199 1.3312 1.2836 1.3927 1.5696 1.5095 1.8310 1.5380 1.6000 1.7389 2.3243 1.3845 1.2856 1.2961 1.3040 1.3348 1.3664 1.3557 1.3856 1.3806 1.3697 1.3911 15.5954 19.6031 12.2998 5.4020 5.4217 5.5181 5.5450 5.5101 5.5560 5.6019 5.4108 5.5551 5.6923 5.6147 5.5995 5.7828 5.6766 5.8724 6.0176 6.0575 6.0783 6.0897 6.1164 6.1332 6.1339 2.5512 3.0705 2.3941 2.3287 3.1335 1.6515 2.0147 1.5869 0.0487 0.4121 0.3558 0.0359 2.6875 0.9521 4.2427 0.9333 4.4442 4.1327 2.4726 2.1761 0.5391 4.8555 1.8302 3.8200 2.4668 6.0231 0.9218 3.2098 2.9546 3.5135 2.3961 2.5771 0.4865 4.2417 0.5009 3.1985 2.2690 1.7629 4.6315 1.1310 15.5622 5.5732 6.4012 0.5039 9.7965 2.3171 2.7376 7.3383 5.4443 13.9973 3.7724 6.3084 2.1093 8.1467 2.6931 72.4929 4.4270 14.1361 0.7439 27.5921 3.2966 1.9811 5.1459 5.0529 7.1187 8.7776 6.4637 5.3423 3.5280 1.9615 3.5292 5.6505 2.8616 3.2306 10.9127 0.7618 4.4022 5.0402 13.6864 11.6176 16.2028 15.3108 17.5868 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