Gaussian 09 GINC-KIMIK2030 CBGUSER 000260960 EM64L-G09RevD.01 16-Feb-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 204.13729999999993 0 1 AuxInfo=1/0/N:11,10,16,9,6,15,7,5,13,12,8,4,14,3,1,2/CRV:3.3,6.3,13.3,14.1/rA:40OOO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1;s12;s2s3s13;s2;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14048.inp" -scrdir="/scratch/" chk=000260960.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 000260960 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 8 12 14 15 14 5 6 8 17 7 18 19 10 20 21 9 22 23 24 25 11 26 27 28 29 30 31 32 33 13 34 35 14 36 37 16 38 39 40 1.4547 1.4288 1.396 1.4111 1.2042 1.5402 1.5422 1.5397 1.1221 1.5341 1.1076 1.1075 1.5257 1.1104 1.1078 1.5353 1.107 1.1077 1.1027 1.1021 1.5271 1.1076 1.1076 1.1002 1.0959 1.0952 1.0959 1.096 1.0957 1.5379 1.1045 1.1085 1.4952 1.1108 1.119 1.3282 1.0847 1.0799 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 5 5 5 6 6 8 4 4 4 7 7 18 4 4 4 10 10 20 5 5 5 9 9 22 1 1 1 4 4 24 7 7 7 11 11 26 6 6 6 28 28 29 9 9 9 31 31 32 1 1 1 13 13 34 12 12 12 14 14 36 2 2 3 2 2 16 15 15 39 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 12 15 6 8 17 8 17 17 7 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 4 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 3 13 13 16 38 38 39 40 40 115.3972 118.6744 113.328 109.3977 108.7119 110.9861 107.1547 107.0223 112.0886 109.6645 109.8496 109.3309 109.8373 105.8785 114.7213 107.9138 108.8928 109.4457 109.5086 105.9898 111.445 110.0246 109.8772 109.8126 109.7638 105.7607 103.8213 107.0795 110.7199 112.7488 112.2284 109.9685 111.6612 109.9098 109.8753 109.6851 109.7014 105.8419 111.6993 111.6577 111.038 107.4639 107.2307 107.5215 111.6189 111.6135 111.191 107.3581 107.4188 107.4103 110.8326 111.0231 101.6116 112.32 110.9096 109.6479 111.8626 110.7196 108.6079 108.9324 110.9734 105.5657 121.4778 108.0988 130.4224 115.6257 114.7858 129.5884 122.8274 123.4184 113.7541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 8 15 15 14 14 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 7 26 26 26 27 27 27 1 1 1 34 34 34 35 35 35 12 12 36 36 37 37 2 2 38 38 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 8 8 8 12 12 12 14 14 15 15 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 4 24 25 13 34 35 3 13 16 38 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 1 24 25 1 24 25 1 24 25 9 22 23 9 22 23 9 22 23 28 29 30 28 29 30 28 29 30 11 26 27 11 26 27 11 26 27 31 32 33 31 32 33 31 32 33 14 36 37 14 36 37 14 36 37 2 3 2 3 2 3 39 40 39 40 160.1107 -80.4052 39.4748 -75.1812 50.3794 166.9125 1.8479 -178.4765 -179.503 0.5299 67.1135 -171.2592 -55.2893 -168.4604 -46.8331 69.1368 -51.9125 69.7148 -174.3153 59.9297 -177.794 -63.173 -63.6301 58.6461 173.2672 179.8474 -57.8763 56.7448 162.4076 46.8685 -77.9793 -71.8094 172.6515 47.8037 44.7944 -70.7446 164.4075 178.0548 55.9989 -60.0527 56.2364 -65.8195 178.1289 -59.5354 178.4086 62.357 62.0603 -58.3072 -178.2939 -59.3826 -179.7501 60.2632 -175.1681 64.4644 -55.5223 179.7504 -58.289 57.7932 -58.0712 63.8893 179.9715 57.7924 179.7529 -64.1649 -60.0978 60.0483 179.9681 177.8124 -62.0416 57.8782 61.9596 -177.8943 -57.9745 101.6309 -136.6643 -21.1916 -23.199 98.5058 -146.0215 -146.2881 -24.5834 90.8894 -123.0598 56.5768 114.2128 -66.1505 -1.5919 178.0447 -179.9041 -0.0687 0.0572 179.8926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 240 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= 10440 NPrTT= 51768 LenC2= 9360 LenP2D= 29830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.86D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00257 0.00280 0.00299 0.00354 0.00381 0.00408 0.00413 0.00494 0.00744 0.01499 0.01547 0.01736 0.02602 0.03024 0.03038 0.03290 0.03423 0.03456 0.03491 0.03648 0.03908 0.04315 0.04586 0.04739 0.04774 0.04813 0.04815 0.05082 0.05196 0.05409 0.05479 0.05483 0.05550 0.05587 0.05627 0.05753 0.06125 0.08382 0.08396 0.08712 0.08799 0.09660 0.11294 0.11810 0.12232 0.12242 0.12430 0.12559 0.12984 0.13266 0.14013 0.15295 0.15969 0.15998 0.15999 0.16001 0.16001 0.16024 0.16069 0.16172 0.17562 0.17836 0.21581 0.21828 0.21897 0.21981 0.22266 0.22631 0.23586 0.23913 0.24596 0.25490 0.26016 0.27923 0.28609 0.28802 0.29044 0.29116 0.29621 0.29790 0.30012 0.31266 0.31560 0.32064 0.32524 0.32569 0.32670 0.32849 0.32855 0.32859 0.32874 0.32909 0.32948 0.33048 0.33259 0.33358 0.33529 0.33851 0.33984 0.34133 0.34152 0.34171 0.34235 0.34312 0.35427 0.35772 0.36051 0.39404 0.43894 0.44740 0.49768 0.61393 0.93810 RFO step: Lambda=-2.92951360D-08. 1 2 0.00115591 0.00000063 0.00000031 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.78545 2.75787 2.68542 2.68875 2.36104 2.93584 2.94011 2.90882 2.09926 2.92013 2.09880 2.09716 2.92196 2.09034 2.09300 2.92202 2.09823 2.09470 2.10223 2.09974 2.91781 2.09607 2.09650 2.09008 2.09001 2.08937 2.09116 2.09095 2.08924 2.93704 2.09949 2.08359 2.85839 2.09453 2.08191 2.55003 2.07063 2.06539 2.06709 1.99277 2.06003 1.99242 1.90598 1.88216 1.94985 1.86791 1.85917 1.99513 1.89433 1.91879 1.89460 1.90481 1.85049 2.01461 1.87749 1.89798 1.90685 1.90287 1.85771 1.97008 1.90922 1.91888 1.90659 1.89944 1.85610 1.89090 1.90849 1.92160 1.93283 1.92568 1.88448 1.96995 1.90616 1.90475 1.91297 1.91226 1.85414 1.95370 1.95341 1.92526 1.88071 1.87165 1.87537 1.93627 1.93676 1.94741 1.87742 1.88163 1.88157 1.98135 1.93793 1.82527 1.90883 1.90158 1.90602 1.97450 1.88073 1.92354 1.86738 1.92824 1.88593 2.14486 1.93099 2.20727 2.08755 2.00224 2.19339 2.08793 2.12675 2.06850 -3.03694 -0.92878 1.13896 -1.29438 0.86467 2.91823 0.01040 -3.11946 -3.12039 0.02091 1.00794 3.12527 -1.14112 -3.07871 -0.96139 1.05542 -1.06512 1.05220 3.06901 0.99784 3.13146 -1.14644 -1.17547 0.95815 2.96344 3.07897 -1.07059 0.93470 2.99777 0.90477 -1.18066 -1.06458 3.12561 1.04017 0.96947 -1.12353 3.07422 3.03801 0.91135 -1.12076 0.92083 -1.20582 3.04524 -1.08859 3.06794 1.03583 1.04112 -1.07244 3.12368 -1.07673 3.09289 1.00583 -3.10039 1.06923 -1.01783 3.12335 -1.02731 0.99274 -1.03170 1.10083 3.12088 0.98800 3.12052 -1.14261 -1.04011 1.04593 -3.13855 3.11437 -1.08277 1.01593 1.08627 -3.11087 -1.01217 1.44577 -2.77676 -0.72266 -0.72906 1.33160 -2.89749 -2.81128 -0.75062 1.30348 -2.31923 0.83461 1.89554 -1.23381 -0.15337 3.00047 -3.13990 0.00156 0.00202 -3.13970 -0.00008 0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00000 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0.00005 -0.00007 0.00010 0.00001 -0.00011 0.00006 0.00008 -0.00004 0.00012 -0.00007 -0.00008 -0.00009 -0.00009 -0.00010 -0.00011 -0.00017 -0.00019 -0.00019 -0.00032 -0.00033 -0.00035 -0.00033 -0.00034 -0.00036 -0.00036 -0.00037 -0.00039 -0.00022 -0.00023 -0.00023 -0.00017 -0.00017 -0.00018 -0.00019 -0.00020 -0.00021 0.00008 0.00009 0.00009 0.00009 0.00011 0.00010 0.00009 0.00011 0.00010 0.00044 0.00061 0.00048 0.00058 0.00074 0.00062 0.00041 0.00057 0.00044 -0.00182 -0.00169 -0.00213 -0.00200 -0.00172 -0.00159 -0.00004 -0.00004 -0.00002 -0.00002 2.78526 2.75794 2.68544 2.68873 2.36100 2.93593 2.94013 2.90881 2.09924 2.92009 2.09879 2.09716 2.92198 2.09032 2.09299 2.92203 2.09823 2.09471 2.10224 2.09980 2.91779 2.09608 2.09651 2.09010 2.09000 2.08938 2.09116 2.09095 2.08925 2.93684 2.09950 2.08356 2.85846 2.09455 2.08195 2.55003 2.07064 2.06539 2.06711 1.99267 2.06001 1.99242 1.90586 1.88214 1.94991 1.86789 1.85927 1.99513 1.89430 1.91870 1.89466 1.90481 1.85053 2.01465 1.87749 1.89793 1.90683 1.90286 1.85776 1.97009 1.90927 1.91886 1.90657 1.89943 1.85610 1.89097 1.90856 1.92167 1.93282 1.92553 1.88443 1.96996 1.90615 1.90476 1.91297 1.91226 1.85413 1.95370 1.95340 1.92526 1.88072 1.87163 1.87539 1.93628 1.93677 1.94739 1.87743 1.88162 1.88156 1.98122 1.93785 1.82523 1.90890 1.90171 1.90606 1.97462 1.88095 1.92364 1.86734 1.92809 1.88568 2.14489 1.93086 2.20737 2.08757 2.00227 2.19335 2.08800 2.12674 2.06845 -3.03730 -0.92908 1.13868 -1.29381 0.86517 2.91872 0.01055 -3.11919 -3.12087 0.02041 1.00783 3.12522 -1.14117 -3.07884 -0.96145 1.05535 -1.06520 1.05219 3.06898 0.99767 3.13129 -1.14657 -1.17553 0.95808 2.96341 3.07877 -1.07080 0.93453 2.99782 0.90471 -1.18057 -1.06457 3.12550 1.04023 0.96954 -1.12357 3.07434 3.03794 0.91127 -1.12085 0.92074 -1.20593 3.04514 -1.08876 3.06776 1.03564 1.04080 -1.07277 3.12334 -1.07706 3.09255 1.00547 -3.10075 1.06886 -1.01822 3.12313 -1.02754 0.99251 -1.03187 1.10065 3.12069 0.98780 3.12032 -1.14282 -1.04004 1.04603 -3.13847 3.11446 -1.08266 1.01603 1.08636 -3.11076 -1.01207 1.44621 -2.77615 -0.72218 -0.72848 1.33234 -2.89687 -2.81087 -0.75005 1.30393 -2.32105 0.83292 1.89341 -1.23581 -0.15509 2.99888 -3.13994 0.00152 0.00200 -3.13972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000009 0.007867 0.001156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.702386e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 8 12 14 15 14 5 6 8 17 7 18 19 10 20 21 9 22 23 24 25 11 26 27 28 29 30 31 32 33 13 34 35 14 36 37 16 38 39 40 1.474 1.4594 1.4211 1.4228 1.2494 1.5536 1.5558 1.5393 1.1109 1.5453 1.1106 1.1098 1.5462 1.1062 1.1076 1.5463 1.1103 1.1085 1.1125 1.1111 1.544 1.1092 1.1094 1.106 1.106 1.1056 1.1066 1.1065 1.1056 1.5542 1.111 1.1026 1.5126 1.1084 1.1017 1.3494 1.0957 1.093 1.0939 -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 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 8 14 5 5 5 6 6 8 4 4 4 7 7 18 4 4 4 10 10 20 5 5 5 9 9 22 1 1 1 4 4 24 7 7 7 11 11 26 6 6 6 28 28 29 9 9 9 31 31 32 1 1 1 13 13 34 12 12 12 14 14 36 2 2 3 2 2 16 15 15 39 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 12 15 6 8 17 8 17 17 7 18 19 18 19 19 10 20 21 20 21 21 9 22 23 22 23 23 4 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 3 13 13 16 38 38 39 40 40 114.1775 118.0308 114.1572 109.2046 107.8399 111.7185 107.0232 106.5223 114.3123 108.5369 109.9384 108.5524 109.1378 106.0252 115.4289 107.5721 108.7462 109.2543 109.0264 106.439 112.8772 109.3905 109.9439 109.2396 108.8297 106.347 108.3405 109.3484 110.0995 110.7432 110.3331 107.9725 112.8699 109.2149 109.1342 109.6049 109.5642 106.2342 111.9385 111.9224 110.3094 107.7565 107.2379 107.4506 110.9402 110.968 111.5782 107.5684 107.8092 107.806 113.5231 111.0351 104.5805 109.3677 108.9525 109.2068 113.1304 107.7578 110.2109 106.9932 110.4799 108.0561 122.8913 110.6374 126.4674 119.6079 114.72 125.672 119.6298 121.8541 118.5162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 8 15 15 14 14 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 7 26 26 26 27 27 27 1 1 1 34 34 34 35 35 35 12 12 36 36 37 37 2 2 38 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 8 8 8 12 12 12 14 14 15 15 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 4 24 25 13 34 35 3 13 16 38 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 1 24 25 1 24 25 1 24 25 9 22 23 9 22 23 9 22 23 28 29 30 28 29 30 28 29 30 11 26 27 11 26 27 11 26 27 31 32 33 31 32 33 31 32 33 14 36 37 14 36 37 14 36 37 2 3 2 3 2 3 39 40 39 -174.0037 -53.215 65.2576 -74.1626 49.5417 167.202 0.5961 -178.732 -178.7853 1.198 57.7507 179.0646 -65.3811 -176.3972 -55.0834 60.471 -61.0271 60.2867 175.841 57.1719 179.4194 -65.686 -67.3497 54.8978 169.7924 176.4122 -61.3403 53.5543 171.7594 51.8397 -67.647 -60.9961 179.0842 59.5975 55.5463 -64.3735 176.1399 174.065 52.2167 -64.215 52.7596 -69.0886 174.4797 -62.3715 175.7803 59.3486 59.6518 -61.4465 178.9739 -61.6922 177.2095 57.6299 -177.6392 61.2626 -58.3171 178.9547 -58.8604 56.8798 -59.112 63.0728 178.8131 56.608 178.7928 -65.4669 -59.5941 59.9277 -179.8258 178.4403 -62.0379 58.2086 62.2387 -178.2395 -57.993 82.8364 -159.0965 -41.4052 -41.7723 76.2948 -166.0139 -161.0743 -43.0072 74.6841 -132.882 47.8196 108.6063 -70.6921 -8.7874 171.9142 -179.903 0.0895 0.1158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 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2.671092 7.482593 5.578433 8.879183 1.111000 2.189789 2.682027 4.993923 6.231153 4.163414 4.796401 5.266200 4.651602 5.893478 6.512807 6.922538 2.400714 3.062920 7.298157 7.636781 5.008311 6.188426 6.386998 9.260447 8.983681 9.655504 0.000000 2.038556 4.515059 3.995744 4.463691 5.785667 4.869552 7.033050 3.350237 8.311674 5.579501 9.578565 1.102587 2.178169 3.471193 5.807999 6.887315 4.432501 5.830356 6.106054 4.187366 5.750870 6.994888 7.317543 3.594263 3.780054 8.294970 8.544205 5.076105 6.436047 6.132225 9.814204 9.599346 10.476755 1.804439 0.000000 3.415867 3.042206 2.842664 5.596978 6.663092 5.888442 8.092048 4.194793 9.215245 6.000634 10.611122 2.166767 1.108375 2.120470 4.292962 5.361871 5.980092 6.735020 6.588910 5.370314 6.946119 8.350754 8.301644 4.429831 3.975188 9.240762 9.166333 5.127188 6.772555 6.522673 10.790390 10.856375 11.418472 2.607550 2.378220 0.000000 2.668511 2.423985 3.331841 4.521411 5.663948 4.448230 6.978280 3.371872 8.192759 4.382016 9.501537 2.193725 1.101700 2.160505 3.845880 4.661089 5.070496 6.008552 5.522483 3.923057 5.508720 7.309028 6.996380 4.024738 2.989147 8.410406 8.113467 3.512394 5.236663 4.792380 9.534717 9.792652 10.363665 3.094428 2.616163 1.788628 0.000000 5.389814 2.128142 2.365773 5.884285 5.909243 6.406563 7.331067 4.720443 7.804857 5.786005 9.286091 4.998349 4.049111 2.562102 1.095731 2.178539 6.770559 5.885914 5.184723 6.663586 7.424093 8.088342 7.581390 4.683681 3.790456 7.817105 7.254421 4.818178 5.837930 6.557611 9.489605 9.930018 9.756687 4.886376 5.992845 4.525341 4.418656 0.000000 7.025311 3.391991 4.786048 7.077099 6.936635 7.164331 8.089651 6.285863 8.431966 6.049396 9.735894 6.918070 5.797692 4.551861 2.115138 1.092957 8.127377 7.203697 5.961751 7.537169 8.063227 9.027826 8.050133 6.542578 5.193283 8.700016 7.648433 5.139195 5.895977 6.544580 9.702606 10.557207 10.132547 7.071019 7.867647 6.324793 5.725581 2.529450 0.000000 6.150177 2.647642 4.766569 6.408448 6.611519 6.158002 7.735014 5.678444 8.380643 4.956582 9.628603 6.132115 4.914384 4.058951 2.139035 1.093857 7.452719 7.096818 5.736572 6.354464 7.073923 8.594154 7.523898 6.222150 4.583627 8.797407 7.726690 3.978300 5.061797 5.239452 9.465018 10.364199 10.199917 6.567994 6.955134 5.482455 4.522422 3.145217 1.879520 0.000000 0.6466911 0.2175936 0.1923510 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= 201 201 201 201 202 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 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= 10440 NPrTT= 51768 LenC2= 9257 LenP2D= 29257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.98D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -734.001581518945 -734.036806128585 -0.035224609641 -734.313462023607 -0.276655895021 -734.122059548120 0.191402475486 -734.416462979941 -0.294403431820 -734.437154157543 -0.020691177602 -734.438317395916 -0.001163238373 -734.438401258325 -0.000083862409 -734.438405160094 -0.000003901769 -734.438338826510 0.000066333583 -734.438338546577 0.000000279933 -734.438339205291 -0.000000658714 -734.438339265773 -0.000000060482 -734.438339306068 -0.000000040295 -734.438339308808 -0.000000002740 -734.438339308972 -0.000000000164 -734.438339308972 0.000000000000 -734.438339309 17 7.315026155538e+02 -4.034861213667e+03 1.407798068326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.04972713e-02 4.38522450e-01 8.94839873e-02 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009557092 0.000593377 -0.008645047 -0.002804290 0.013264231 -0.001072611 0.033741087 -0.051556266 0.034731729 -0.000298646 -0.007908532 0.006598153 -0.000911681 0.000645586 -0.003324840 -0.002260749 -0.000108921 -0.010889099 0.001291937 0.000928169 0.005052377 -0.007905241 -0.000243690 -0.010443489 -0.000756292 0.000587223 -0.000309933 0.004394142 0.001075398 0.003931270 -0.004680442 0.001022578 0.003724109 0.001478219 -0.011899773 -0.017354258 0.004760751 0.006245105 -0.013576491 -0.024804701 0.038956276 -0.034652652 -0.000814177 -0.008112142 -0.009525332 -0.002208804 0.022326192 0.014862728 0.004345514 0.001206224 0.006697770 -0.001079099 -0.001537308 -0.000298579 -0.000797293 0.000382939 0.001127260 -0.001459353 0.000156442 0.001046866 0.000189499 -0.000215817 -0.000529519 -0.000517495 -0.002173585 -0.000501405 -0.000703319 0.001088015 0.001230350 -0.003435586 -0.000802662 0.006797979 -0.000120764 0.002103691 0.004088657 0.000455586 -0.001484495 -0.000487780 0.001239058 0.000885365 0.000019186 0.001078498 0.000735670 -0.000004256 -0.003434532 0.002820201 0.004886656 0.001326402 0.005998610 -0.003400307 0.001519525 0.006127891 -0.002565891 -0.002412292 -0.004317292 -0.004721731 -0.004901322 0.000821110 0.005089228 0.004826207 -0.002708391 0.001655309 0.006825171 -0.000859432 0.004667674 -0.000487883 -0.003148691 0.003711688 0.004947359 -0.008688480 0.005130620 0.003551807 -0.002356022 0.006092238 0.005113435 -0.000852189 0.010387017 -0.004733144 0.001003394 -0.009225644 0.051556266 0.009888224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -734.455989125138 -734.456001906497 -0.000012781359 -734.456001784292 0.000000122205 -734.456001989377 -0.000000205085 -734.456001996880 -0.000000007504 -734.456001998893 -0.000000002013 -734.456001999064 -0.000000000171 -734.456001999061 0.000000000003 -734.456001999080 -0.000000000019 -734.456001999 9 7.307080949277e+02 -3.976291303389e+03 1.379058907936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 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 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 -18.825646 -18.775666 -18.761350 -10.042626 -9.968395 -9.952821 -9.933860 -9.923231 -9.907774 -9.894526 -9.886122 -9.885598 -9.883820 -9.879085 -9.877453 -9.873928 -1.025205 -0.951595 -0.931062 -0.739166 -0.728247 -0.703182 -0.694066 -0.653009 -0.638181 -0.602468 -0.570623 -0.555474 -0.541337 -0.511384 -0.508174 -0.482190 -0.465414 -0.445879 -0.427257 -0.426173 -0.418131 -0.411775 -0.399822 -0.390655 -0.379891 -0.375021 -0.369769 -0.360496 -0.358691 -0.348317 -0.343440 -0.337032 -0.328322 -0.320604 -0.314915 -0.311776 -0.302707 -0.291687 -0.284923 -0.275339 -0.273197 -0.265503 -0.261181 -0.254098 -0.245029 -0.228059 -0.205562 -0.070465 -0.021512 0.051592 0.059786 0.079231 0.087567 0.094256 0.101041 0.106768 0.110347 0.110997 0.116045 0.124832 0.132512 0.134218 0.141713 0.149379 0.150772 0.155128 0.158140 0.160970 0.164357 0.170000 0.178261 0.180918 0.184996 0.188737 0.192646 0.196200 0.200391 0.203661 0.207979 0.215640 0.221852 0.226053 0.226839 0.239459 0.249610 0.259552 0.265749 0.271231 0.275433 0.277149 0.282767 0.286489 0.290629 0.298654 0.311982 0.319444 0.325889 0.331895 0.335943 0.343229 0.348059 0.354891 0.357434 0.365373 0.375077 0.383128 0.399847 0.405206 0.411240 0.416302 0.431710 0.446664 0.454403 0.468331 0.472245 0.482231 0.487193 0.492518 0.502668 0.508720 0.522813 0.539986 0.547592 0.569624 0.582830 0.613958 0.665672 0.679932 0.697062 0.731718 0.749796 0.782979 0.792051 0.839133 0.846966 0.863157 0.874002 0.880386 0.900768 0.916838 0.931308 0.945596 0.955720 0.976775 0.984166 1.009810 1.019305 1.026574 1.031618 1.048365 1.083879 1.087655 1.096411 1.102604 1.106548 1.112806 1.120540 1.137956 1.143909 1.149697 1.163884 1.174089 1.198985 1.213631 1.223836 1.256460 1.269765 1.312766 1.331848 1.343199 1.370839 1.391601 1.520245 1.688611 1.721109 1.774002 22.355767 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13238 0.85938 0.94430 0.91003 1.05785 1.26352 1.09073 0.26589 0.41107 0.32723 1.13239 0.85927 0.95383 0.89187 1.22964 1.09554 1.09810 0.46660 0.26207 0.28396 1.13254 0.85914 0.97671 0.85792 1.02127 1.16154 1.19351 0.37671 0.33221 0.32306 1.17434 0.81406 0.72291 0.58300 0.85633 0.88413 0.87181 0.03237 0.03942 0.04457 1.17430 0.81420 0.72074 0.64726 0.86899 0.91085 0.87470 0.09645 0.18534 0.13437 1.17429 0.81426 0.72183 0.64626 0.91428 0.84856 0.89299 0.16229 0.05667 0.17757 1.17431 0.81423 0.72446 0.61430 0.86371 0.91243 0.87664 0.06648 0.19660 0.11810 1.17443 0.81405 0.74209 0.65410 0.88116 0.93856 0.76012 0.08770 0.19911 0.07105 1.17431 0.81427 0.72377 0.61189 0.86265 0.91012 0.87610 0.06087 0.18087 0.14128 1.17425 0.81439 0.72324 0.69164 0.90988 0.88694 0.90681 0.22821 0.18148 0.20895 1.17426 0.81436 0.72493 0.68479 0.87422 0.90963 0.91504 0.15241 0.22101 0.22694 1.17442 0.81419 0.74633 0.60390 0.74437 0.86546 0.97082 0.04840 0.11949 0.20448 1.17423 0.81418 0.72850 0.65347 0.90398 0.94309 0.84925 0.13848 0.19035 0.11206 1.17470 0.81387 0.81132 0.25720 0.71500 0.77452 0.92771 0.17750 0.06638 0.02474 1.17453 0.81422 0.77976 0.39533 0.80171 0.98358 0.74148 0.23099 0.03393 -0.00134 1.17438 0.81434 0.74998 0.58504 0.76631 0.92058 0.94584 0.27481 0.11568 0.22395 0.51436 0.27614 0.51356 0.30110 0.51386 0.28677 0.51206 0.25941 0.51615 0.28117 0.51341 0.29690 0.51513 0.28321 0.51459 0.28697 0.51794 0.28063 0.51414 0.29151 0.51407 0.29095 0.51179 0.26363 0.51262 0.26995 0.51102 0.27557 0.51086 0.27946 0.51097 0.27870 0.51139 0.27310 0.51073 0.27804 0.51633 0.26012 0.50314 0.25809 0.50564 0.22915 0.50584 0.23450 0.50911 0.26285 0.50763 0.25569 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.262379 -0.273270 -0.234595 -0.022949 -0.427197 -0.409004 -0.361254 -0.322368 -0.356149 -0.725784 -0.697593 -0.291860 -0.507592 0.257068 0.045796 -0.570911 0.209500 0.185338 0.199368 0.228528 0.202682 0.189686 0.201660 0.198439 0.201430 0.194353 0.194973 0.224581 0.217429 0.213408 0.209682 0.210331 0.215507 0.211237 0.223543 0.238774 0.265219 0.259661 0.228036 0.236676 0.00000 1.63193774e-01 2.95810681e-01 5.43598651e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4148 0.7519 0.1382 0.8697 -97.4050 -99.8571 -98.9861 1.6949 -4.0472 5.3513 1.3444 -1.1077 -0.2367 1.6949 -4.0472 5.3513 108.0100 39.2750 10.2239 35.2961 4.8316 -19.9121 53.3812 20.0795 -11.5428 23.1672 -5896.5371 -1119.5012 -1228.4313 266.6910 -7.2049 304.9313 -160.7261 72.7148 -171.0955 -1143.1115 -1120.3079 -388.9421 -4.5609 -10.8482 98.9785 0 -734.456002 3.748E-9 2.05E-5 0.9995373,-0.8235437,-0.1759936,1.2600938,-3.0089851,3.9785918 C01 [X(C13H24O3)] 0.1631938 0.2958107 0.0543599 @ -0.000062292 0.000041214 0.000055891 0.000004804 0.000034609 0.000003255 -0.000002332 0.000024545 -0.000029526 0.000023769 -0.000002183 -0.000024332 -0.000032236 0.000000715 0.000043236 -0.000004558 0.000008013 -0.000002682 0.000016791 -0.000011631 -0.000001688 0.000046689 -0.000035379 -0.000098385 -0.000007529 -0.000000287 0.000003694 -0.000005028 0.000009601 0.000012387 0.000008299 -0.000007074 0.000001890 0.000064116 0.000007273 -0.000002499 -0.000058438 -0.000034374 -0.000036983 0.000005578 -0.000058930 0.000035573 0.000002089 -0.000004267 -0.000020972 -0.000002008 -0.000038335 0.000018352 -0.000005972 0.000011290 -0.000004049 0.000005803 -0.000001407 -0.000010902 0.000004637 -0.000002393 -0.000007634 0.000000720 0.000013365 0.000004504 -0.000002626 0.000004426 0.000010770 -0.000003975 0.000003076 0.000000625 0.000000356 0.000004521 0.000004235 -0.000006492 0.000001330 0.000000148 -0.000002976 0.000012739 0.000014537 0.000000968 -0.000009404 -0.000002208 0.000001330 -0.000010239 0.000005731 0.000003442 0.000002643 0.000006539 -0.000001487 -0.000001707 0.000005203 0.000000995 0.000005535 0.000006582 -0.000000400 -0.000003551 0.000009132 -0.000001075 -0.000002632 0.000003613 0.000001021 -0.000009781 0.000007689 -0.000006132 0.000000304 -0.000013467 -0.000009758 0.000010631 -0.000000746 0.000009293 0.000022826 -0.000007473 0.000010151 0.000020849 -0.000001607 0.000000741 -0.000005955 0.000004772 0.000002627 -0.000003286 0.000000585 0.000001094 0.000003308 0.000006211 204.13729999999993 AuxInfo=1/0/N:11,10,16,9,6,15,7,5,13,12,8,4,14,3,1,2/CRV:3.3,6.3,13.3,14.1/rA:40OOO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1;s12;s2s3s13;s2;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000260960 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:11,10,16,9,6,15,7,5,13,12,8,4,14,3,1,2/CRV:3.3,6.3,13.3,14.1/rA:40OOO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1;s12;s2s3s13;s2;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14875.inp" -scrdir="/scratch/" chk=000260960-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 000260960 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000230 0.000069 0.091356 0.027349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.160047e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1132.0682464230 208 480 208 63 63 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 0 204.13729999999993 AuxInfo=1/0/N:11,10,16,9,6,15,7,5,13,12,8,4,14,3,1,2/CRV:3.3,6.3,13.3,14.1/rA:40OOO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1;s12;s2s3s13;s2;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.003503 0.000000 3.844792 2.347079 0.000000 2.443345 4.966220 5.052966 0.000000 3.807078 5.502164 5.480660 1.553579 0.000000 2.955668 5.131858 5.838941 1.555839 2.610099 0.000000 5.036072 6.914353 7.024734 2.603505 1.545266 3.139101 0.000000 1.473997 3.770226 3.570832 1.539283 2.521164 2.561729 3.930791 0.000000 6.344896 7.772964 7.756541 3.975968 2.576154 4.609907 1.546266 5.090125 0.000000 3.771289 4.541473 5.778946 2.622490 3.157127 1.546238 3.727552 3.199623 4.937517 0.000000 7.600636 9.189150 9.277276 5.177025 3.955704 5.555633 2.575022 6.452321 1.544037 5.899368 0.000000 1.459402 3.644665 3.055525 3.782876 4.968908 4.345152 6.325036 2.462640 7.521678 4.921993 8.862495 0.000000 2.521115 2.412996 2.468902 4.546186 5.597137 4.837969 7.018068 3.161296 8.149399 4.936225 9.535223 1.554215 0.000000 3.273974 1.421062 1.249407 4.676028 5.340786 5.158755 6.846212 3.229465 7.752758 4.989522 9.220109 2.559395 1.512595 0.000000 5.141832 1.422827 2.775940 5.660287 5.830995 5.922221 7.202776 4.579304 7.808194 5.138959 9.235963 4.859344 3.743666 2.438082 0.000000 6.094380 2.396362 4.124130 6.340077 6.405318 6.355668 7.621299 5.486691 8.151247 5.285146 9.480882 5.975947 4.807420 3.673617 1.349419 0.000000 2.604543 5.830461 5.646268 1.110882 2.169129 2.160248 2.839034 2.139168 4.231017 3.537817 5.285503 3.951067 5.017141 5.344537 6.610889 7.373645 0.000000 4.016922 5.751605 5.272926 2.178127 1.110640 3.547137 2.171055 2.700403 2.751640 4.172470 4.209189 4.988492 5.736670 5.380420 6.008782 6.733726 2.484394 0.000000 4.156555 4.942070 5.179530 2.195697 1.109771 2.910002 2.178041 2.766248 2.836315 2.878220 4.258047 5.182168 5.506815 5.017453 5.069480 5.508034 3.093668 1.773593 0.000000 2.529837 5.116998 5.844512 2.164112 3.534055 1.106158 4.140662 2.733371 5.647011 2.177723 6.567000 3.870619 4.408170 5.041737 6.123396 6.625664 2.464179 4.332246 3.881583 0.000000 3.879993 6.217675 6.896906 2.180578 2.894001 1.107566 2.840818 3.500627 4.330645 2.175812 5.003064 5.317094 5.913257 6.257830 6.949716 7.306594 2.430812 3.872028 3.349602 1.773050 0.000000 5.090203 7.550476 7.496327 2.793732 2.181738 3.377521 1.110336 4.198737 2.180659 4.328340 2.811214 6.419337 7.317727 7.325899 7.978523 8.494894 2.577926 2.561040 3.094262 4.203703 2.899212 0.000000 5.291628 6.985942 7.447007 2.894078 2.187481 2.840071 1.108468 4.301224 2.173946 3.198380 2.784294 6.647032 7.206535 7.100299 7.300368 7.558057 3.267134 3.092251 2.510440 3.881179 2.329862 1.776051 0.000000 2.120555 4.160432 3.308309 2.195431 2.706178 3.531810 4.160075 1.112451 5.099614 4.195604 6.531230 2.675006 3.521924 3.370176 4.800850 5.846097 2.513387 2.409591 3.023725 3.765231 4.350236 4.372985 4.771396 0.000000 2.129076 2.822509 3.083686 2.189209 2.830450 2.811767 4.284106 1.111136 5.318435 2.865066 6.723430 2.778209 2.887705 2.598884 3.542074 4.385817 3.075301 3.136913 2.619506 3.076050 3.850753 4.790837 4.513654 1.798606 0.000000 6.431959 7.957902 7.611858 4.229050 2.809293 5.168718 2.179490 5.157217 1.109194 5.635856 2.182579 7.497060 8.221986 7.774869 7.967196 8.446435 4.350538 2.524838 3.189677 6.136998 5.002490 2.527281 3.089296 4.927536 5.480921 0.000000 6.569562 7.392064 7.527428 4.278256 2.792521 4.823977 2.178611 5.214947 1.109422 4.809602 2.182225 7.665945 8.093772 7.529342 7.253521 7.471642 4.778124 3.036627 2.598480 5.909509 4.693637 3.094167 2.535442 5.255266 5.211237 1.774591 0.000000 3.441736 3.461542 4.891773 2.911022 3.519645 2.211792 4.432353 2.917189 5.560190 1.106025 6.682648 4.338565 4.079538 4.025630 4.105788 4.295359 3.912101 4.373738 3.070109 2.555193 3.111323 5.077922 4.084826 3.906592 2.268975 6.135431 5.322924 0.000000 4.535248 4.959758 6.122995 2.924234 2.873961 2.211560 3.241934 3.653047 4.207368 1.105984 5.141664 5.676670 5.684882 5.485659 5.273110 5.298866 3.890300 3.917670 2.361795 3.111947 2.549403 4.055304 2.642121 4.479633 3.252818 4.993438 3.921195 1.786787 0.000000 4.488911 5.147506 6.632313 3.565516 4.171185 2.190906 4.509850 4.169770 5.716399 1.105649 6.486708 5.607729 5.524595 5.721981 5.788911 5.764072 4.342951 5.220834 3.923468 2.504436 2.506000 5.033627 3.783353 5.215760 3.846213 6.513101 5.595320 1.780597 1.782996 0.000000 7.797926 9.254682 9.612744 5.357507 4.272446 5.422944 2.839267 6.707157 2.197703 5.603422 1.106593 9.117678 9.693695 9.424324 9.318493 9.433605 5.559576 4.770986 4.454383 6.437620 4.767715 3.175878 2.594407 6.957028 6.890448 3.108519 2.548594 6.476661 4.806255 6.028182 0.000000 7.684311 9.717095 9.680902 5.320685 4.285432 5.736599 2.842253 6.664377 2.197970 6.333538 1.106480 8.977731 9.803952 9.624642 9.888818 10.228807 5.197291 4.462221 4.826851 6.651493 5.077143 2.626037 3.143485 6.713299 7.099884 2.548133 3.108452 7.165699 5.722013 6.896137 1.785501 0.000000 8.512342 9.866580 9.882436 6.113181 4.774988 6.569628 3.539322 7.290396 2.204985 6.812888 1.105577 9.714180 10.349635 9.917802 9.780621 9.986280 6.254143 4.883847 4.957334 7.603160 6.072093 3.826256 3.802963 7.272831 7.504349 2.532257 2.530385 7.535132 5.975079 7.419012 1.787515 1.787388 0.000000 2.127944 3.985107 2.686079 4.069545 5.022694 4.956748 6.433477 2.671092 7.482594 5.578433 8.879183 1.111000 2.189789 2.682027 4.993924 6.231153 4.163414 4.796402 5.266200 4.651602 5.893478 6.512807 6.922538 2.400714 3.062919 7.298157 7.636781 5.008311 6.188426 6.386998 9.260447 8.983681 9.655504 0.000000 2.038556 4.515059 3.995744 4.463690 5.785667 4.869551 7.033051 3.350237 8.311675 5.579501 9.578565 1.102588 2.178169 3.471193 5.807999 6.887315 4.432501 5.830356 6.106055 4.187366 5.750870 6.994888 7.317543 3.594263 3.780054 8.294970 8.544205 5.076105 6.436047 6.132225 9.814204 9.599346 10.476755 1.804439 0.000000 3.415867 3.042206 2.842664 5.596978 6.663092 5.888442 8.092048 4.194793 9.215246 6.000635 10.611122 2.166767 1.108376 2.120470 4.292963 5.361871 5.980092 6.735020 6.588911 5.370313 6.946119 8.350754 8.301644 4.429832 3.975188 9.240763 9.166333 5.127188 6.772555 6.522674 10.790390 10.856375 11.418472 2.607550 2.378220 0.000000 2.668512 2.423984 3.331841 4.521411 5.663948 4.448230 6.978281 3.371872 8.192760 4.382017 9.501537 2.193726 1.101700 2.160505 3.845880 4.661089 5.070496 6.008552 5.522484 3.923057 5.508720 7.309028 6.996380 4.024738 2.989147 8.410407 8.113467 3.512394 5.236663 4.792380 9.534717 9.792652 10.363665 3.094428 2.616163 1.788629 0.000000 5.389814 2.128142 2.365773 5.884285 5.909242 6.406563 7.331067 4.720443 7.804857 5.786004 9.286091 4.998349 4.049111 2.562102 1.095730 2.178539 6.770559 5.885914 5.184723 6.663586 7.424093 8.088342 7.581390 4.683681 3.790456 7.817105 7.254421 4.818177 5.837929 6.557611 9.489605 9.930018 9.756686 4.886376 5.992845 4.525341 4.418656 0.000000 7.025311 3.391991 4.786048 7.077099 6.936635 7.164332 8.089651 6.285863 8.431966 6.049396 9.735894 6.918070 5.797693 4.551862 2.115137 1.092958 8.127378 7.203697 5.961751 7.537169 8.063228 9.027826 8.050133 6.542578 5.193284 8.700016 7.648433 5.139196 5.895977 6.544581 9.702606 10.557207 10.132547 7.071020 7.867647 6.324793 5.725580 2.529450 0.000000 6.150177 2.647642 4.766569 6.408448 6.611519 6.158002 7.735015 5.678444 8.380643 4.956581 9.628603 6.132115 4.914384 4.058952 2.139035 1.093857 7.452719 7.096818 5.736572 6.354464 7.073923 8.594153 7.523897 6.222150 4.583627 8.797407 7.726691 3.978300 5.061797 5.239452 9.465018 10.364199 10.199917 6.567994 6.955134 5.482456 4.522421 3.145217 1.879520 0.000000 C13H24O3 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 0 204.13729999999993 AuxInfo=1/0/N:11,10,16,9,6,15,7,5,13,12,8,4,14,3,1,2/CRV:3.3,6.3,13.3,14.1/rA:40OOO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1;s12;s2s3s13;s2;s15;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6466910 0.2175936 0.1923510 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= 10440 NPrTT= 51768 LenC2= 9257 LenP2D= 29257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.98D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -734.028477013321 -734.011121218195 0.017355795126 -734.285677545230 -0.274556327035 -733.968368236631 0.317309308600 -734.418018205618 -0.449649968988 -734.452576639756 -0.034558434138 -734.455379410146 -0.002802770390 -734.455531151026 -0.000151740880 -734.455540256761 -0.000009105735 -734.455842974292 -0.000302717531 -734.455842818904 0.000000155388 -734.455843282273 -0.000000463369 -734.455843374190 -0.000000091917 -734.455843416470 -0.000000042280 -734.455843420099 -0.000000003629 -734.455843420276 -0.000000000178 -734.455843420272 0.000000000005 -734.455843420 17 7.307086980702e+02 -3.976291797125e+03 1.379059009212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813886. 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= 21736 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= 9.14D-15 1.00D-09 XBig12= 2.14D+02 8.02D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 8.89D+01 2.61D+00. 120 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 2.12D-01 4.13D-02. 120 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 5.88D-05 7.22D-04. 50 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 3.38D-09 6.48D-06. 4 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 1.76D-13 3.23D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 534 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.106 3.893 168.012 -1.217 10.902 137.247 202.854 1.699 277.312 2.988 29.267 254.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2558.300S 2018-02-16T19:19:56.000+01:00 -18.82563 -18.77565 -18.76137 -10.04262 -9.96838 -9.95282 -9.93387 -9.92323 -9.90777 -9.89451 -9.88612 -9.88559 -9.88381 -9.87907 -9.87745 -9.87393 -1.02520 -0.95159 -0.93107 -0.73916 -0.72824 -0.70318 -0.69406 -0.65301 -0.63818 -0.60247 -0.57062 -0.55548 -0.54134 -0.51139 -0.50817 -0.48219 -0.46541 -0.44588 -0.42726 -0.42617 -0.41813 -0.41177 -0.39982 -0.39065 -0.37989 -0.37501 -0.36977 -0.36049 -0.35869 -0.34832 -0.34344 -0.33703 -0.32832 -0.32061 -0.31491 -0.31177 -0.30271 -0.29169 -0.28493 -0.27534 -0.27320 -0.26551 -0.26119 -0.25410 -0.24502 -0.22805 -0.20557 -0.07046 -0.02149 0.05159 0.05978 0.07922 0.08756 0.09426 0.10105 0.10678 0.11035 0.11100 0.11604 0.12485 0.13251 0.13422 0.14171 0.14938 0.15077 0.15512 0.15815 0.16097 0.16436 0.17001 0.17826 0.18093 0.18501 0.18874 0.19265 0.19621 0.20039 0.20367 0.20797 0.21564 0.22185 0.22605 0.22684 0.23945 0.24962 0.25955 0.26575 0.27122 0.27544 0.27716 0.28276 0.28650 0.29063 0.29868 0.31197 0.31942 0.32590 0.33191 0.33593 0.34324 0.34806 0.35490 0.35747 0.36538 0.37508 0.38312 0.39985 0.40524 0.41132 0.41632 0.43172 0.44672 0.45440 0.46835 0.47227 0.48223 0.48720 0.49253 0.50266 0.50875 0.52284 0.53997 0.54761 0.56962 0.58285 0.61397 0.66567 0.67994 0.69707 0.73173 0.74985 0.78297 0.79205 0.83915 0.84698 0.86316 0.87399 0.88038 0.90076 0.91684 0.93133 0.94560 0.95574 0.97679 0.98419 1.00981 1.01931 1.02658 1.03163 1.04836 1.08388 1.08765 1.09640 1.10260 1.10655 1.11280 1.12054 1.13796 1.14391 1.14969 1.16389 1.17409 1.19898 1.21363 1.22383 1.25647 1.26979 1.31277 1.33185 1.34322 1.37085 1.39161 1.52025 1.68864 1.72113 1.77400 22.35578 22.39005 22.48089 22.53021 22.55493 22.60360 22.61901 22.63002 22.65017 22.65874 22.67727 22.68537 22.70299 41.50065 41.52782 41.54708 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 O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.262296 -0.273354 -0.234695 -0.022608 -0.427241 -0.408739 -0.361073 -0.322722 -0.356242 -0.725970 -0.697596 -0.291900 -0.507424 0.257218 0.046070 -0.570942 0.209437 0.185299 0.199313 0.228491 0.202566 0.189629 0.201591 0.198502 0.201444 0.194375 0.194993 0.224605 0.217430 0.213428 0.209685 0.210337 0.215517 0.211258 0.223536 0.238729 0.265182 0.259455 0.228042 0.236670 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 O O O C C C C C C C C C C C C C -0.262296 -0.273354 -0.234695 0.186829 -0.042630 0.022318 0.030148 0.077224 0.033126 -0.070507 -0.062057 0.142894 -0.003513 0.257218 0.305526 -0.106230 0.00000 -1.23298105e-01 2.36099903e-01 2.14470196e-01 1.56106045e+02 3.89318099e+00 1.68011905e+02 -1.21729993e+00 1.09024651e+01 1.37246778e+02 -20.8742 -6.9756 -0.0007 -0.0006 -0.0004 1.9187 9.8863 16.2586 36.3136 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 -15.9478 16.1526 35.9759 43.8401 51.8336 71.9642 82.2039 85.8337 104.6514 122.7422 133.7020 151.6895 178.7136 194.1277 227.7331 239.7919 255.2369 258.1187 269.9227 303.2703 331.4351 360.5956 408.5086 442.9108 453.9128 531.0583 537.0776 551.8715 675.6323 698.2286 727.4435 759.2207 775.0496 789.7436 804.5491 834.9970 888.1104 910.8061 911.6162 914.4809 924.2510 968.7410 969.8100 977.1177 993.0649 1003.8089 1025.5709 1035.8539 1038.2469 1063.7008 1079.1198 1091.6812 1107.3252 1111.1271 1129.8114 1154.6005 1162.3345 1201.9800 1205.1744 1213.9526 1242.8776 1259.3772 1267.9303 1276.3063 1279.0889 1287.6946 1296.9583 1325.1079 1329.5634 1341.2881 1356.0702 1357.1889 1365.2015 1378.9688 1388.5874 1389.5085 1393.6667 1429.1968 1457.3684 1462.0761 1466.0112 1470.7431 1474.6882 1476.6446 1478.8211 1484.9250 1488.6024 1490.9228 1649.9941 1654.3502 2928.7130 2954.0609 2957.9003 2961.9513 2964.7306 2968.0712 2971.4757 2974.8023 2984.2141 2990.9015 2998.5448 3000.6405 3010.1359 3035.5231 3038.6298 3067.0115 3067.9631 3070.7379 3071.0535 3078.4214 3097.4480 3121.6483 3159.4670 3239.2643 3.4532 4.2488 3.7816 4.9636 2.7244 1.6444 3.4599 3.4863 2.5229 2.5033 3.5276 1.6944 3.4709 2.8280 1.1263 1.3502 2.9613 3.3782 2.9302 2.1578 2.6649 3.1956 2.8544 2.9148 3.2571 2.5406 2.2060 3.6826 3.6987 1.5403 1.1014 1.4085 1.5542 3.0001 1.4403 3.2497 1.8246 2.3955 1.4630 1.4398 3.0490 1.5170 1.1922 2.1277 1.7896 2.9404 1.4362 2.6530 2.5928 2.9613 2.4560 2.0802 2.4086 3.6287 1.7798 2.0242 2.4155 1.2417 1.2961 1.3734 1.2066 1.2518 1.2085 1.1704 1.1464 1.0721 1.2893 1.4119 1.4845 1.5097 1.4917 1.3723 1.2446 1.3949 1.2169 1.2193 1.1618 1.1070 1.0774 1.0746 1.0728 1.0707 1.0665 1.0428 1.0751 1.0636 1.0664 1.0631 9.0116 5.0284 1.0546 1.0592 1.0605 1.0807 1.0670 1.0597 1.0364 1.0370 1.1003 1.0758 1.0877 1.0651 1.1005 1.1036 1.0987 1.0992 1.1006 1.0997 1.0995 1.0978 1.0962 1.0585 1.1001 1.1157 0.0005 0.0007 0.0029 0.0056 0.0043 0.0050 0.0138 0.0151 0.0163 0.0222 0.0372 0.0230 0.0653 0.0628 0.0344 0.0457 0.1137 0.1326 0.1258 0.1169 0.1725 0.2448 0.2807 0.3369 0.3954 0.4222 0.3749 0.6608 0.9948 0.4424 0.3434 0.4784 0.5501 1.1024 0.5493 1.3350 0.8479 1.1708 0.7163 0.7094 1.5346 0.8388 0.6607 1.1969 1.0398 1.7457 0.8900 1.6772 1.6467 1.9741 1.6851 1.4606 1.7401 2.6395 1.3386 1.5899 1.9228 1.0570 1.1091 1.1924 1.0982 1.1698 1.1446 1.1233 1.1050 1.0474 1.2778 1.4606 1.5462 1.6002 1.6162 1.4893 1.3667 1.5628 1.3825 1.3870 1.3295 1.3323 1.3482 1.3534 1.3584 1.3646 1.3665 1.3397 1.3853 1.3818 1.3923 1.3923 14.4549 8.1085 5.3294 5.4459 5.4668 5.5863 5.5257 5.5005 5.3915 5.4069 5.7734 5.6702 5.7623 5.6501 5.8752 5.9915 5.9771 6.0920 6.1036 6.1093 6.1099 6.1296 6.1966 6.0771 6.4700 6.8976 0.1850 0.0976 0.3305 0.7923 0.1003 0.1350 2.4683 0.2878 2.5395 0.2283 1.5715 1.5602 6.1371 7.0916 0.1142 0.1191 1.0387 0.1765 7.8565 0.1342 4.2747 2.4010 4.7961 1.3330 4.6559 2.1635 2.2563 8.8555 2.6676 2.6016 9.1346 6.5413 10.1877 9.4891 1.5141 15.8337 6.1915 47.6128 62.9124 2.7463 15.5014 12.9754 35.5043 8.0345 4.5992 27.1111 8.2756 114.7948 0.8346 82.0817 14.0925 13.1084 39.0715 422.1326 10.5778 7.1032 2.8574 9.6084 29.0183 1.3164 1.8554 18.5400 3.5179 6.2487 2.1461 1.3594 7.1291 55.5550 14.0801 3.4130 2.1107 0.1572 16.3229 1.0124 11.9545 17.9619 2.3181 25.4156 8.0733 5.9144 1.4244 4.7607 3.1069 12.4111 18.2491 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