Gaussian 09 GINC-KIMIK2030 CBGUSER 000249507 EM64L-G09RevD.01 3-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 248.14679999999987 0 1 AuxInfo=1/0/N:14,17,19,13,12,15,18,10,8,7,9,6,11,16,3,5,2,4,1/CRV:13.3,14.3,15.1,16.1/rA:45OOO1OO1CCCCCC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s2s3s6;s10;s9;s12;s2;s1s4s5;s15;s4;s18;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23678.inp" -scrdir="/scratch/" chk=000249507.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 000249507 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 9 16 11 15 11 16 18 16 7 9 11 20 8 21 22 10 23 24 13 25 12 26 27 14 28 29 30 31 32 33 34 35 17 36 37 38 39 40 19 41 42 43 44 45 1.4806 1.3682 1.3805 1.4625 1.2053 1.3638 1.4734 1.2111 1.5383 1.544 1.5192 1.126 1.533 1.1124 1.1089 1.5345 1.1066 1.1088 1.517 1.1144 1.5351 1.1077 1.107 1.5271 1.1074 1.1078 1.1004 1.0953 1.1037 1.0959 1.0956 1.0961 1.5146 1.105 1.1048 1.1009 1.097 1.0961 1.5112 1.1068 1.1039 1.101 1.1004 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 16 7 7 7 9 9 11 6 6 6 8 8 21 7 7 7 10 10 23 1 1 1 6 6 13 8 8 8 12 12 26 2 2 3 10 10 10 14 14 28 9 9 9 30 30 31 12 12 12 33 33 34 2 2 2 17 17 36 1 1 4 15 15 15 38 38 39 4 4 4 19 19 41 18 18 18 43 43 44 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 15 18 9 11 20 11 20 20 8 21 22 21 22 22 10 23 24 23 24 24 6 13 25 13 25 25 12 26 27 26 27 27 3 6 6 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 36 37 36 37 37 4 5 5 38 39 40 39 40 40 19 41 42 41 42 42 43 44 45 44 45 45 116.6121 118.1045 115.6067 112.1224 109.8201 108.733 111.362 106.9157 107.7156 111.9597 109.7574 109.7318 110.0359 110.2607 104.8567 111.0513 110.3445 109.7218 109.8344 109.6523 106.1151 109.7289 101.8564 107.9114 113.2932 110.8036 112.7349 111.4378 109.8688 110.0911 109.7779 109.8546 105.649 122.0053 107.9738 129.9985 111.6468 109.9337 109.8284 109.7077 109.6819 105.8789 110.9338 111.7586 111.7574 107.9972 106.3623 107.7877 111.6386 111.2006 111.5791 107.45 107.3348 107.408 109.8996 108.4289 100.9505 112.6339 113.2958 110.9148 106.2825 126.2798 127.4015 111.0148 111.6299 111.474 107.2187 107.433 107.8576 109.9479 99.4081 108.561 113.5652 113.2104 111.1859 111.5249 111.4557 111.6881 106.684 107.5459 107.6906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 9 9 15 15 11 11 11 18 18 16 16 16 9 9 9 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 9 9 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 6 6 6 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 2 2 2 36 36 36 37 37 37 4 4 4 41 41 41 42 42 42 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 9 9 9 16 16 11 11 15 15 15 16 16 18 18 18 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 6 13 25 4 5 3 6 17 36 37 1 5 19 41 42 8 21 22 8 21 22 8 21 22 1 13 25 1 13 25 1 13 25 2 3 2 3 2 3 10 23 24 10 23 24 10 23 24 12 26 27 12 26 27 12 26 27 30 31 32 30 31 32 30 31 32 14 28 29 14 28 29 14 28 29 33 34 35 33 34 35 33 34 35 38 39 40 38 39 40 38 39 40 43 44 45 43 44 45 43 44 45 -85.4771 154.222 35.3496 179.2907 -2.7728 -1.8296 179.7314 77.8646 -45.6413 -162.2392 -174.2761 7.8179 72.9706 -167.607 -51.3717 163.47 -74.0271 40.6981 -72.1637 50.3392 165.0644 45.4672 167.9701 -77.3047 84.6347 -162.2841 -34.4279 -38.8707 74.2105 -157.9333 -156.2881 -43.2068 84.6493 152.9359 -25.3361 -82.2579 99.47 34.6736 -143.5984 -177.755 -55.7177 60.8595 59.9007 -178.062 -61.4848 -55.2838 66.7535 -176.6693 -179.8786 -57.9789 57.9709 57.7877 179.6874 -64.3628 -58.4524 63.4473 179.3972 -42.4401 -163.0285 76.0775 -160.21 79.2017 -41.6924 72.9445 -47.6438 -168.5379 -179.8822 -57.8862 58.2275 58.1656 -179.8384 -63.7247 -57.5953 64.4007 -179.4856 60.0542 -179.9521 -60.052 -62.0718 57.9219 177.822 -177.9711 -57.9774 61.9227 -68.2845 51.284 171.9798 52.7255 172.294 -67.0102 179.6404 -60.791 59.9047 -72.6124 46.5054 167.015 177.0212 -63.861 56.6486 48.9944 168.1122 -71.3782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12225 LenP2D= 37736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.70D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00166 0.00244 0.00286 0.00311 0.00333 0.00356 0.00405 0.00545 0.00564 0.00686 0.00778 0.00836 0.01941 0.02033 0.02368 0.03438 0.03466 0.03508 0.03549 0.03680 0.04084 0.04287 0.04758 0.04786 0.04809 0.04820 0.04922 0.05187 0.05362 0.05444 0.05487 0.05499 0.05565 0.05590 0.05622 0.05684 0.05741 0.05796 0.05837 0.05845 0.06165 0.08007 0.08320 0.08387 0.08414 0.08425 0.11117 0.11531 0.11610 0.12168 0.12250 0.12270 0.12335 0.13713 0.13787 0.15069 0.15449 0.15551 0.15751 0.15971 0.15987 0.15999 0.16007 0.16034 0.16062 0.16083 0.16108 0.17114 0.18196 0.18481 0.20314 0.21320 0.21685 0.21895 0.22195 0.22588 0.22953 0.24229 0.24827 0.25378 0.25911 0.26103 0.27389 0.28044 0.28805 0.29003 0.29104 0.29278 0.29578 0.30755 0.31004 0.31042 0.31460 0.31779 0.32107 0.32375 0.32488 0.32805 0.32838 0.32864 0.32915 0.32927 0.32972 0.33030 0.33068 0.33152 0.33201 0.33325 0.33545 0.33629 0.33670 0.33723 0.33866 0.34032 0.34118 0.34127 0.34173 0.34177 0.34591 0.35237 0.35856 0.36454 0.40362 0.47372 0.49309 0.52573 0.81841 1.00565 RFO step: Lambda=-6.95054411D-09. 1 2 0.00065233 0.00000017 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.84186 2.61044 2.65059 2.83019 2.36275 2.60884 2.82948 2.37187 2.92711 2.94522 2.89240 2.09450 2.91917 2.09110 2.09263 2.91942 2.09909 2.09540 2.89097 2.09132 2.92088 2.09730 2.09824 2.91752 2.09667 2.09605 2.08531 2.08676 2.08230 2.09107 2.08939 2.09089 2.89374 2.08650 2.08225 2.08401 2.08581 2.08991 2.89169 2.08117 2.08672 2.08462 2.08524 2.08991 2.03641 2.03193 2.01151 1.95478 1.92892 1.91690 1.96184 1.83279 1.86367 1.97664 1.89403 1.89731 1.90732 1.91357 1.87201 1.96576 1.91228 1.91157 1.90570 1.90265 1.86302 1.90200 1.85086 1.87181 2.02316 1.87194 1.93873 1.97579 1.90546 1.90986 1.90697 1.90644 1.85546 2.14740 1.92948 2.20622 1.97169 1.90562 1.90463 1.91114 1.91212 1.85497 1.92041 1.92370 1.94122 1.89823 1.89535 1.88391 1.93693 1.94677 1.93695 1.88134 1.87783 1.88123 1.93012 1.89473 1.80944 1.94266 1.95629 1.92547 1.87136 2.21123 2.20042 1.93223 1.93625 1.91524 1.90231 1.88757 1.88906 1.93457 1.79807 1.89730 1.95654 1.94626 1.92507 1.93555 1.93338 1.91363 1.90326 1.88727 1.88956 -1.83914 2.25469 0.18189 -3.12007 0.00248 -0.00719 -3.13553 1.50990 -0.62606 -2.67339 -3.10196 0.05854 1.44633 -2.74100 -0.69869 2.87977 -1.28228 0.74832 -1.20138 0.91976 2.95036 0.85041 2.97155 -1.28103 1.08844 -3.10945 -0.93251 -1.09555 0.98975 -3.11650 -3.11513 -1.02983 1.14711 2.59575 -0.53204 -1.48935 1.66605 0.51152 -2.61628 -3.13630 -1.01152 1.02651 1.03323 -3.12517 -1.08714 -1.01395 1.11083 -3.13432 3.12700 -1.02789 0.99619 0.99850 3.12679 -1.13231 -1.03075 1.09755 3.12163 -1.12488 3.06496 0.97612 3.04536 0.95201 -1.13683 0.90320 -1.19015 3.00420 3.13983 -1.01238 1.00830 1.01238 -3.13983 -1.11915 -1.01064 1.12034 3.14102 1.04118 3.13927 -1.04594 -1.08669 1.01140 3.10937 -3.11468 -1.01659 1.08139 -1.14008 0.97431 3.06089 0.96759 3.08197 -1.11463 3.13342 -1.03538 1.05120 -1.15979 0.95611 3.04049 3.12486 -1.04243 1.04196 0.95663 3.07253 -1.12627 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 -0.00027 -0.00029 -0.00028 -0.00018 -0.00011 0.00025 0.00026 0.00024 -0.00014 -0.00021 -0.00017 -0.00010 -0.00017 -0.00013 -0.00008 -0.00014 -0.00010 -0.00012 -0.00005 -0.00017 -0.00012 -0.00005 -0.00017 -0.00014 -0.00007 -0.00019 0.00016 0.00013 0.00018 0.00015 0.00014 0.00011 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00017 0.00018 0.00018 0.00011 0.00012 0.00013 0.00023 0.00024 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00010 0.00001 0.00003 0.00002 0.00002 0.00004 0.00004 0.00003 0.00005 0.00005 0.00019 0.00023 0.00023 0.00019 0.00024 0.00023 0.00020 0.00025 0.00025 -0.00013 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 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-0.00030 -0.00025 -0.00017 -0.00024 -0.00019 -0.00014 -0.00021 -0.00016 -0.00044 -0.00033 -0.00046 -0.00044 -0.00033 -0.00046 -0.00045 -0.00034 -0.00048 -0.00001 -0.00006 0.00000 -0.00005 -0.00005 -0.00009 -0.00015 -0.00015 -0.00014 -0.00009 -0.00008 -0.00008 -0.00013 -0.00012 -0.00012 -0.00009 -0.00008 -0.00008 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 0.00013 0.00014 0.00014 0.00006 0.00006 0.00007 0.00019 0.00020 0.00020 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00009 -0.00010 -0.00010 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00019 0.00022 0.00022 0.00019 0.00023 0.00023 0.00020 0.00024 0.00024 2.84173 2.61041 2.65060 2.83022 2.36275 2.60881 2.82948 2.37187 2.92709 2.94525 2.89237 2.09452 2.91917 2.09110 2.09263 2.91944 2.09908 2.09541 2.89098 2.09132 2.92088 2.09730 2.09824 2.91753 2.09666 2.09605 2.08531 2.08676 2.08229 2.09107 2.08939 2.09089 2.89374 2.08650 2.08225 2.08401 2.08580 2.08991 2.89168 2.08117 2.08672 2.08462 2.08523 2.08992 2.03642 2.03191 2.01152 1.95477 1.92889 1.91693 1.96190 1.83271 1.86370 1.97661 1.89402 1.89734 1.90729 1.91359 1.87205 1.96577 1.91228 1.91156 1.90570 1.90264 1.86303 1.90201 1.85094 1.87185 2.02316 1.87188 1.93867 1.97579 1.90545 1.90985 1.90698 1.90644 1.85547 2.14737 1.92951 2.20622 1.97170 1.90562 1.90464 1.91113 1.91212 1.85497 1.92040 1.92371 1.94125 1.89823 1.89535 1.88389 1.93693 1.94677 1.93695 1.88133 1.87783 1.88123 1.93011 1.89473 1.80941 1.94267 1.95629 1.92548 1.87136 2.21121 2.20044 1.93223 1.93626 1.91523 1.90231 1.88757 1.88906 1.93460 1.79805 1.89729 1.95653 1.94625 1.92507 1.93556 1.93342 1.91359 1.90327 1.88726 1.88956 -1.83937 2.25441 0.18162 -3.12006 0.00241 -0.00716 -3.13555 1.50968 -0.62629 -2.67362 -3.10216 0.05840 1.44653 -2.74080 -0.69850 2.87955 -1.28258 0.74808 -1.20155 0.91952 2.95017 0.85027 2.97134 -1.28120 1.08801 -3.10977 -0.93297 -1.09599 0.98942 -3.11697 -3.11558 -1.03017 1.14663 2.59574 -0.53209 -1.48935 1.66600 0.51147 -2.61637 -3.13645 -1.01167 1.02637 1.03314 -3.12526 -1.08722 -1.01407 1.11071 -3.13444 3.12691 -1.02797 0.99611 0.99840 3.12670 -1.13240 -1.03085 1.09745 3.12153 -1.12475 3.06509 0.97626 3.04542 0.95207 -1.13676 0.90340 -1.18995 3.00440 3.13980 -1.01242 1.00827 1.01235 -3.13987 -1.11918 -1.01068 1.12029 3.14097 1.04108 3.13917 -1.04604 -1.08679 1.01130 3.10927 -3.11477 -1.01669 1.08129 -1.14009 0.97431 3.06089 0.96758 3.08198 -1.11463 3.13344 -1.03534 1.05123 -1.15961 0.95633 3.04072 3.12505 -1.04220 1.04218 0.95683 3.07277 -1.12604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.002645 0.000652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.379690e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 9 16 11 15 11 16 18 16 7 9 11 20 8 21 22 10 23 24 13 25 12 26 27 14 28 29 30 31 32 33 34 35 17 36 37 38 39 40 19 41 42 43 44 45 1.5038 1.3814 1.4026 1.4977 1.2503 1.3805 1.4973 1.2551 1.549 1.5585 1.5306 1.1084 1.5448 1.1066 1.1074 1.5449 1.1108 1.1088 1.5298 1.1067 1.5457 1.1098 1.1103 1.5439 1.1095 1.1092 1.1035 1.1043 1.1019 1.1065 1.1057 1.1065 1.5313 1.1041 1.1019 1.1028 1.1038 1.1059 1.5302 1.1013 1.1042 1.1031 1.1035 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 16 7 7 7 9 9 11 6 6 6 8 8 21 7 7 7 10 10 23 1 1 1 6 6 13 8 8 8 12 12 26 2 2 3 10 10 10 14 14 28 9 9 9 30 30 31 12 12 12 33 33 34 2 2 2 17 17 36 1 1 4 15 15 15 38 38 39 4 4 4 19 19 41 18 18 18 43 43 44 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 15 18 9 11 20 11 20 20 8 21 22 21 22 22 10 23 24 23 24 24 6 13 25 13 25 25 12 26 27 26 27 27 3 6 6 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 36 37 36 37 37 4 5 5 38 39 40 39 40 40 19 41 42 41 42 42 43 44 45 44 45 45 116.6778 116.421 115.2512 112.0007 110.5187 109.8301 112.4051 105.0109 106.7805 113.253 108.52 108.7081 109.2816 109.6395 107.2584 112.6298 109.5656 109.5247 109.1887 109.0138 106.7433 108.9764 106.0463 107.2469 115.9188 107.2542 111.0811 113.2044 109.1747 109.427 109.2612 109.2311 106.3099 123.0369 110.5513 126.4069 112.9697 109.184 109.1275 109.5 109.5564 106.282 110.0316 110.2199 111.224 108.7607 108.5955 107.9402 110.9777 111.5418 110.979 107.7927 107.5918 107.7868 110.5874 108.5597 103.6732 111.3061 112.087 110.3211 107.2209 126.6942 126.075 110.7089 110.9387 109.7352 108.9942 108.1497 108.235 110.8427 103.0216 108.7071 112.1012 111.5124 110.2985 110.8989 110.7747 109.6428 109.0489 108.1329 108.2641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 9 9 15 15 11 11 11 18 18 16 16 16 9 9 9 11 11 11 20 20 20 7 7 7 11 11 11 20 20 20 7 7 9 9 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 6 6 6 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 2 2 2 36 36 36 37 37 37 4 4 4 41 41 41 42 42 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 9 9 9 16 16 11 11 15 15 15 16 16 18 18 18 7 7 7 7 7 7 7 7 7 9 9 9 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175.6091 55.9276 174.4863 54.5462 -65.1353 51.7498 -68.1904 172.1281 179.8988 -58.0053 57.7713 58.0049 -179.8992 -64.1226 -57.9054 64.1905 179.9671 59.6554 179.8671 -59.9278 -62.263 57.9487 178.1538 -178.4579 -58.2462 61.9589 -65.3217 55.8237 175.3758 55.4386 176.584 -63.8639 179.5319 -59.3228 60.2294 -66.4511 54.7811 174.2075 179.041 -59.7268 59.6996 54.8106 176.0429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 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AuxInfo=1/0/N:14,17,19,13,12,15,18,10,8,7,9,6,11,16,3,5,2,4,1/CRV:13.3,14.3,15.1,16.1/rA:45OOO1OO1CCCCCC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s2s3s6;s10;s9;s12;s2;s1s4s5;s15;s4;s18;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.950813 0.000000 3.328951 2.332994 0.000000 2.223354 6.007603 4.770025 0.000000 2.357050 5.865817 5.164047 2.349879 0.000000 2.492974 2.411925 2.485483 4.471627 3.719804 0.000000 3.015904 3.697326 2.920390 4.373202 3.440404 1.548962 0.000000 4.513234 4.092624 3.412248 5.815595 4.884530 2.583575 1.544758 0.000000 1.503848 3.215892 3.403321 3.628393 2.826775 1.558541 2.576253 3.948018 0.000000 5.457812 5.590550 4.544748 6.281008 5.324939 3.960265 2.570894 1.544893 5.132934 0.000000 3.017470 1.402634 1.250313 4.907732 4.831798 1.530590 2.530613 3.140816 2.567143 4.535269 0.000000 6.911667 6.414784 5.529877 7.799525 6.853438 5.163651 3.956637 2.580211 6.479727 1.545665 5.550696 0.000000 2.423594 3.125390 4.058286 4.501201 4.004378 2.617974 3.973413 5.182029 1.529834 6.505610 3.107684 7.753626 0.000000 7.985163 7.890899 6.796347 8.544765 7.618297 6.502252 5.146715 3.959017 7.703073 2.575882 6.936839 1.543887 9.065015 0.000000 5.018360 1.497673 2.766269 6.888201 7.120824 3.806626 4.932397 5.155204 4.557677 6.564937 2.465737 7.227567 4.303120 8.681679 0.000000 1.381385 5.235599 4.352176 1.380538 1.255142 3.403211 3.374565 4.895778 2.456658 5.503189 4.176336 7.037193 3.530598 7.899664 6.338268 0.000000 6.146657 2.490139 3.342045 7.950920 8.069189 4.532464 5.360306 5.131801 5.620322 6.423797 3.238915 6.765439 5.590022 8.205478 1.531303 7.377055 0.000000 3.611381 7.422468 6.067055 1.497294 2.780040 5.687438 5.300969 6.658229 4.881667 6.823353 6.257508 8.332151 5.834711 8.842626 8.334100 2.431327 9.328209 0.000000 4.315136 7.769936 6.116650 2.492764 3.319960 5.910603 5.142577 6.265728 5.473374 6.105704 6.464401 7.530411 6.670923 7.828006 8.664119 3.175100 9.448129 1.530216 0.000000 3.415081 2.431028 3.272349 5.462035 4.409737 1.108363 2.189189 2.752155 2.133621 4.213801 2.133243 5.218020 2.800695 6.635401 3.904415 4.291636 4.494878 6.640568 6.879679 0.000000 2.775361 4.055874 2.624034 3.704666 3.308903 2.170859 1.106560 2.177076 2.915141 2.805712 2.696569 4.250583 4.329875 5.272525 5.097580 2.997216 5.572696 4.600443 4.323874 3.086525 0.000000 3.167423 4.539921 3.956047 4.304586 2.824312 2.173914 1.107374 2.182302 2.675259 2.802878 3.473325 4.242423 4.143363 5.263145 5.877162 3.158248 6.374939 5.026865 4.883955 2.600256 1.782651 0.000000 5.037745 4.177711 4.100342 6.549740 5.333328 2.816438 2.183896 1.110791 4.162023 2.179132 3.538854 2.801762 5.239956 4.243245 5.325054 5.480895 5.236813 7.416143 7.124164 2.529123 3.095282 2.540333 0.000000 4.798222 3.665145 2.847865 6.162480 5.595137 2.821756 2.181912 1.108839 4.322070 2.175412 2.794946 2.812774 5.394502 4.248033 4.470284 5.381606 4.248586 7.120958 6.736973 3.039220 2.523835 3.097198 1.781303 0.000000 2.114990 4.139900 4.332082 3.817281 2.311345 2.162633 2.730793 4.086865 1.106679 5.100398 3.494464 6.472465 2.187021 7.602425 5.555308 2.467319 6.525320 4.822877 5.391002 2.461384 3.221680 2.368068 4.172423 4.708531 0.000000 5.335029 5.841990 4.366554 5.839094 5.244289 4.249143 2.802952 2.178246 5.318233 1.109843 4.637285 2.180045 6.737489 2.803861 6.697932 5.284733 6.608941 6.296354 5.433064 4.749277 2.581273 3.134354 3.093872 2.520337 5.385398 0.000000 5.534195 6.180599 5.266007 6.220436 4.937612 4.240906 2.792763 2.181886 5.178138 1.110341 5.119030 2.180025 6.607427 2.802802 7.302065 5.361728 7.294660 6.597927 5.873238 4.441983 3.124153 2.566566 2.541538 3.093255 4.910343 1.776725 0.000000 7.256940 6.468318 5.977961 8.352065 7.169152 5.278620 4.241058 2.807612 6.604429 2.178795 5.782969 1.109508 7.785219 2.181327 7.350791 7.446423 6.849987 8.939279 8.249037 5.099116 4.780622 4.428427 2.571081 3.142142 6.517340 3.094094 2.533898 0.000000 7.105982 6.146409 5.203914 8.071568 7.382821 5.285274 4.247472 2.804760 6.714595 2.177820 5.361846 1.109182 7.895858 2.181813 6.752243 7.390591 6.116231 8.718312 7.940816 5.368972 4.444665 4.779178 3.118073 2.580998 6.881791 2.532616 3.093455 1.775205 0.000000 2.696265 4.203775 4.985864 4.412670 3.928267 3.554732 4.744587 6.064093 2.171318 7.289857 4.138110 8.609131 1.103497 9.851949 5.297445 3.525237 6.642894 5.636357 6.670826 3.767442 5.024606 4.727058 6.133813 6.369114 2.476423 7.483213 7.274034 8.649873 8.826292 0.000000 3.400687 3.061667 4.523389 5.525554 4.731197 2.841807 4.270607 5.254368 2.174294 6.657176 3.391031 7.772378 1.104268 9.149758 4.293278 4.449375 5.460182 6.816751 7.580984 2.575659 4.852761 4.419627 5.083530 5.473290 2.584378 7.053200 6.752860 7.651308 7.917634 1.794694 0.000000 2.641361 2.694894 3.641779 4.651373 4.670063 2.936180 4.354873 5.488132 2.185202 6.856773 2.849559 8.059561 1.101906 9.403960 3.578950 3.936114 5.000294 6.092223 6.930583 3.255006 4.544636 4.754950 5.653790 5.485919 3.104302 6.987454 7.114124 8.167355 8.057480 1.790921 1.784155 0.000000 8.078370 8.350555 7.331567 8.541916 7.394962 6.713640 5.299886 4.282008 7.772510 2.841668 7.365728 2.198010 9.176274 1.106545 9.280139 7.843855 8.926887 8.710903 7.687464 6.816581 5.488283 5.181826 4.469939 4.812491 7.515970 3.164858 2.615345 2.548222 3.108239 9.879326 9.255399 9.630467 0.000000 8.983341 8.559325 7.571022 9.616829 8.690254 7.359331 6.088034 4.778508 8.634239 3.539505 7.709762 2.204457 9.942519 1.105659 9.262173 8.961397 8.627273 9.939861 8.915379 7.402202 6.263515 6.251900 4.928894 4.939630 8.556033 3.820827 3.818843 2.528507 2.531092 10.771196 9.956827 10.256505 1.787356 0.000000 7.946197 8.104106 6.714133 8.270957 7.608054 6.721731 5.308339 4.282363 7.870280 2.843774 7.040369 2.197957 9.273973 1.106453 8.812203 7.795054 8.374291 8.487732 7.359016 7.024168 5.200346 5.489973 4.808811 4.465854 7.839482 2.619090 3.166819 3.107878 2.546891 10.038456 9.480693 9.539883 1.785708 1.787213 0.000000 4.773324 2.124805 2.442907 6.405084 6.993395 4.051703 5.063897 5.439013 4.654140 6.744280 2.580590 7.505926 4.472534 8.879212 1.104128 6.066221 2.189215 7.845388 8.182853 4.425156 4.989969 6.038175 5.811393 4.729673 5.725496 6.696713 7.502027 7.780554 7.008533 5.378977 4.720723 3.608679 9.497508 9.513770 8.874096 0.000000 5.515285 2.058482 3.755789 7.459556 7.655712 4.439885 5.734003 6.035203 4.956782 7.500766 3.286273 8.168173 4.359224 9.652328 1.101880 6.882446 2.197256 8.939414 9.412970 4.389593 5.977793 6.589712 6.081381 5.432317 5.931399 7.697315 8.174797 8.202928 7.728340 5.265563 4.209803 3.577834 10.213498 10.221103 9.835511 1.810595 0.000000 5.997288 2.795420 2.875724 7.638061 7.784314 4.345090 4.872753 4.486345 5.592541 5.634096 3.056564 5.916850 5.851638 7.297560 2.180693 7.113656 1.102811 8.934691 8.889978 4.447927 4.982797 5.941160 4.740921 3.490467 6.460658 5.735304 6.582156 6.117730 5.197510 6.920498 5.835360 5.337397 8.074395 7.715162 7.397954 2.512403 3.109345 0.000000 6.582210 2.723749 4.024452 8.521896 8.353078 4.670541 5.518642 5.134569 5.820344 6.461667 3.640888 6.673839 5.752235 8.159099 2.184313 7.796178 1.103761 9.886371 10.004688 4.369171 5.930027 6.453734 5.005766 4.336666 6.612528 6.823191 7.281373 6.580519 6.071245 6.822994 5.415206 5.312469 8.843507 8.509719 8.469323 3.106857 2.550904 1.796340 0.000000 7.012065 3.445340 4.148423 8.730217 9.031680 5.579716 6.403096 6.165889 6.588794 7.392423 4.212989 7.656773 6.451338 9.049017 2.170641 8.264054 1.105932 10.119485 10.251428 5.579456 6.530436 7.436817 6.304461 5.227960 7.537684 7.509758 8.306580 7.774226 6.918123 7.461415 6.345474 5.747771 9.831397 9.411400 9.165711 2.552587 2.539430 1.788606 1.790339 0.000000 4.254335 8.014424 6.617044 2.048867 3.777711 6.497982 6.228544 7.588557 5.633727 7.785386 6.901809 9.277263 6.411400 9.778578 8.796495 3.259903 9.850318 1.101307 2.196032 7.482775 5.466897 6.046094 8.380198 7.959844 5.685216 7.192658 7.625580 9.925418 9.596161 6.134293 7.451504 6.539541 9.692308 10.866847 9.357911 8.202377 9.360999 9.486659 10.487018 10.563217 0.000000 3.884097 7.795918 6.690131 2.126458 2.481509 5.909405 5.553676 6.946397 4.947450 7.114655 6.695813 8.638093 5.857452 9.139148 8.834537 2.570709 9.866619 1.104246 2.190930 6.749267 5.035902 5.077670 7.582180 7.541067 4.662762 6.720148 6.735434 9.145896 9.133706 5.519673 6.772949 6.285036 8.888447 10.244171 8.880929 8.448435 9.374761 9.527428 10.333198 10.714212 1.809973 0.000000 4.146699 7.412759 5.850744 2.811059 2.838761 5.360276 4.411762 5.456376 5.064950 5.198980 6.086411 6.627384 6.403140 6.909705 8.421125 2.996784 9.115288 2.182377 1.103133 6.251798 3.703727 4.029022 6.265768 6.045578 4.854478 4.611366 4.861666 7.298523 7.133250 6.492188 7.208139 6.780920 6.699715 8.008099 6.523490 8.063665 9.198990 8.528464 9.574325 9.989282 3.110099 2.513929 0.000000 4.438645 7.569970 5.688651 2.716834 3.983991 5.931886 5.161536 6.177079 5.678023 6.012518 6.237065 7.370601 6.860076 7.672718 8.308807 3.559099 9.021175 2.181058 1.103462 6.968245 4.191606 5.130970 7.137742 6.480487 5.790834 5.202401 5.970205 8.184635 7.642035 6.978798 7.793677 6.961782 7.677650 8.727966 7.097960 7.734840 9.116040 8.404222 9.663321 9.751963 2.549694 3.106020 1.796970 0.000000 5.367478 8.872193 7.203461 3.445421 4.141839 6.970738 6.139422 7.196204 6.503697 6.882991 7.563584 8.249226 7.685548 8.377487 9.767647 4.159552 10.536325 2.168505 1.105934 7.910916 5.348994 5.796039 8.040439 7.707550 6.334702 6.186102 6.561948 8.985421 8.713757 7.612075 8.590669 7.978147 8.153418 9.451801 7.856567 9.273430 10.516703 9.953915 11.091762 11.333293 2.533586 2.557698 1.788678 1.790427 0.000000 0.2887392 0.2380159 0.1506724 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= 234 235 235 235 235 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12016 LenP2D= 36838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.60D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 237 237 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -923.496195229905 -923.499391739290 -0.003196509385 -923.844432836735 -0.345041097445 -922.685893663042 1.158539173693 -923.920018088714 -1.234124425672 -924.036510547139 -0.116492458425 -924.037847078055 -0.001336530916 -924.037924137670 -0.000077059615 -924.037936621393 -0.000012483723 -924.038069107246 -0.000132485853 -924.038068139495 0.000000967751 -924.038069622876 -0.000001483381 -924.038069659650 -0.000000036774 -924.038069676157 -0.000000016507 -924.038069677376 -0.000000001219 -924.038069677452 -0.000000000076 -924.038069677477 -0.000000000025 -924.038069677466 0.000000000010 -924.038069677 18 9.204749986192e+02 -5.332236825872e+03 1.901404312801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.08497964e-01 -3.41138685e-01 -8.57330365e-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 41 42 43 44 45 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001788376 -0.006485744 0.005595543 -0.003604008 -0.006068219 -0.017657624 0.015872697 0.028805274 0.061596561 0.002209572 -0.009950943 0.001940413 -0.012129152 0.058370264 -0.020496934 -0.007612386 0.013979501 -0.009483741 0.002251248 0.003706403 0.001796964 0.004185307 0.001721413 0.002338703 0.003717453 -0.008888914 -0.006193479 -0.003857466 -0.003383430 0.001431827 -0.013419765 -0.020633417 -0.054898738 -0.000210157 0.000940990 0.000495192 0.001110904 -0.012507508 -0.006922143 -0.005186014 0.002615351 0.001684063 0.004638937 -0.008970029 -0.001499549 0.013391194 -0.044798786 0.013329550 -0.006377449 0.003634596 0.007901225 0.011465123 -0.007416524 0.000600035 -0.009194527 0.005810768 0.006119378 0.008984732 0.002029784 0.006941350 -0.004835473 -0.002055648 -0.002277688 -0.001955425 -0.001700850 -0.000059375 -0.000970567 0.000038405 -0.002806605 -0.000065442 0.000906987 0.000805012 -0.003499930 -0.003694150 0.003149483 0.000125361 -0.000569088 0.001527673 -0.000444450 0.000169333 -0.002214337 0.000196272 -0.000534086 -0.001529999 0.000895750 -0.000648378 0.000808467 0.002587088 0.003085416 -0.002137763 -0.004306563 0.000977651 -0.005036130 -0.000994943 0.002998822 0.000418776 0.001652503 0.002956073 -0.005968295 -0.006621121 0.002117551 0.001773958 0.004199098 0.001548140 0.004967110 -0.001147767 -0.002240853 0.001935722 -0.000185001 -0.002422796 0.006995915 0.001658093 0.001051763 0.001026480 -0.002575218 -0.001965672 -0.004697768 0.000176976 -0.005309138 0.003461413 0.000483499 0.008962516 0.001605308 0.001302955 0.002248864 0.001790778 0.000097221 0.001491776 -0.002212987 0.001810128 -0.003574269 0.001448907 0.004392341 0.003650802 0.002607348 0.061596561 0.011381405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -924.055132650913 -924.055141000530 -0.000008349617 -924.055140775690 0.000000224841 -924.055141052226 -0.000000276537 -924.055141061699 -0.000000009472 -924.055141065410 -0.000000003711 -924.055141065828 -0.000000000418 -924.055141065833 -0.000000000005 -924.055141066 8 9.195562689584e+02 -5.237540972686e+03 1.854605411767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805640 -18.804819 -18.802163 -18.759259 -18.757487 -10.065329 -10.023685 -9.971501 -9.958028 -9.955052 -9.923813 -9.894134 -9.892795 -9.891424 -9.890418 -9.886052 -9.884971 -9.882896 -9.876277 -1.037899 -1.002271 -0.956248 -0.932096 -0.925984 -0.754260 -0.717366 -0.703867 -0.694747 -0.681606 -0.644821 -0.606103 -0.599741 -0.577673 -0.551709 -0.529874 -0.516625 -0.508514 -0.483233 -0.482908 -0.442991 -0.437818 -0.427221 -0.422496 -0.412923 -0.408852 -0.404323 -0.392630 -0.389494 -0.385460 -0.370433 -0.364511 -0.363788 -0.357528 -0.351954 -0.347960 -0.344242 -0.340885 -0.334531 -0.327002 -0.322417 -0.319840 -0.313343 -0.303894 -0.299600 -0.294394 -0.287129 -0.284110 -0.278500 -0.270817 -0.270220 -0.254799 -0.253909 -0.249986 -0.237310 -0.223773 -0.046608 -0.021541 0.028082 0.053975 0.077042 0.078645 0.085477 0.091206 0.094465 0.099983 0.104635 0.105608 0.109773 0.119521 0.129277 0.131568 0.133418 0.145311 0.148056 0.149505 0.154421 0.160264 0.163501 0.166676 0.170120 0.172427 0.175523 0.182416 0.183491 0.184180 0.186207 0.192034 0.196187 0.197149 0.198133 0.198790 0.202891 0.211332 0.221585 0.225394 0.229097 0.242877 0.244213 0.250441 0.256271 0.258779 0.263891 0.268572 0.273589 0.278144 0.280791 0.282384 0.289953 0.292199 0.297688 0.304617 0.310730 0.314726 0.322120 0.323381 0.339298 0.346980 0.354962 0.356244 0.365340 0.370256 0.384943 0.401825 0.408932 0.414414 0.422127 0.431014 0.441071 0.454691 0.460362 0.476601 0.481461 0.493918 0.500796 0.512285 0.515338 0.527317 0.535725 0.546315 0.566793 0.573194 0.583656 0.614744 0.669519 0.690698 0.712690 0.729821 0.783329 0.793336 0.795856 0.808182 0.819760 0.831167 0.845452 0.853747 0.859908 0.863944 0.883121 0.884778 0.893770 0.918639 0.918843 0.935872 0.953373 0.965973 0.971813 0.992327 1.004842 1.015852 1.027542 1.033040 1.046049 1.049439 1.070354 1.077937 1.081612 1.087406 1.091002 1.095576 1.102291 1.107013 1.114094 1.117960 1.132426 1.143523 1.175077 1.185046 1.199097 1.202517 1.237543 1.242505 1.262237 1.279643 1.311118 1.367888 1.382862 1.436730 1.530254 1.654391 1.699804 1.713641 1.772480 1.808416 22.355463 22.411137 22.486741 22.489178 22.519283 22.558032 22.597764 22.612937 22.614394 22.637164 22.642487 22.669996 22.687201 22.702341 41.497564 41.517803 41.527238 41.548610 41.572355 29.115770 29.115388 29.115625 29.117462 29.116671 15.958623 15.956566 15.959569 15.959663 15.959630 15.955869 15.956858 15.956798 15.955609 15.957006 15.957684 15.958907 15.958201 15.957711 2.434058 2.483662 2.643519 2.832012 2.816327 1.487964 1.376370 1.541547 1.534659 1.430480 1.455561 1.650592 1.558279 1.506948 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13239 0.85928 0.95010 0.90472 1.12614 1.11761 1.17606 0.32245 0.29250 0.36585 1.13243 0.85924 0.95134 0.90670 1.21258 1.01826 1.17727 0.43657 0.19480 0.38704 1.13253 0.85914 0.97657 0.85475 1.05351 1.25711 1.06630 0.38533 0.43238 0.20821 1.13240 0.85928 0.95474 0.88628 1.12287 1.14606 1.14848 0.30607 0.34616 0.33597 1.13253 0.85918 0.97216 0.86067 1.17739 1.11172 1.09334 0.42821 0.33107 0.32899 1.17430 0.81397 0.72463 0.61271 0.87671 0.87801 0.88452 0.03141 0.04681 0.09479 1.17427 0.81417 0.71980 0.66419 0.88511 0.84671 0.93446 0.09608 0.10200 0.20080 1.17429 0.81418 0.72193 0.63281 0.86422 0.87850 0.91393 0.10205 0.10203 0.17694 1.17452 0.81392 0.74520 0.59683 0.78181 0.94430 0.79300 0.04939 0.10085 0.08188 1.17431 0.81424 0.72462 0.61538 0.87099 0.86767 0.91254 0.08888 0.09563 0.19190 1.17467 0.81386 0.80477 0.28623 0.72819 0.80840 0.88741 0.16138 0.05670 0.05705 1.17431 0.81428 0.72435 0.60802 0.86871 0.86857 0.91198 0.12245 0.07973 0.18612 1.17421 0.81429 0.72536 0.70014 0.92863 0.86861 0.92712 0.20491 0.13414 0.22624 1.17426 0.81436 0.72493 0.68454 0.91582 0.87069 0.91234 0.22731 0.14658 0.22663 1.17444 0.81420 0.75041 0.60640 0.91158 0.80507 0.85718 0.08927 0.12343 0.13506 1.17452 0.81426 0.80872 0.13543 0.80062 0.82440 0.82329 0.09703 0.09309 0.09922 1.17423 0.81440 0.72792 0.67466 0.86019 0.93200 0.92549 0.11453 0.22761 0.21219 1.17446 0.81419 0.75182 0.60780 0.84643 0.74799 0.97601 0.13132 0.06039 0.15961 1.17423 0.81441 0.72787 0.67345 0.91224 0.88623 0.92118 0.19559 0.15498 0.20331 0.50892 0.25767 0.51015 0.25489 0.51241 0.26812 0.51347 0.30498 0.51377 0.27565 0.51041 0.22710 0.51311 0.29135 0.51342 0.29823 0.51425 0.29231 0.51411 0.28853 0.50940 0.26426 0.50742 0.27465 0.50878 0.24746 0.51094 0.27928 0.51142 0.27372 0.51088 0.27766 0.51011 0.25296 0.51625 0.26220 0.50853 0.24258 0.50876 0.26564 0.50703 0.27631 0.51580 0.25746 0.51090 0.25569 0.50802 0.24474 0.50786 0.25756 0.50687 0.27644 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.247108 -0.276237 -0.225821 -0.238293 -0.295251 -0.137857 -0.437593 -0.380882 -0.081720 -0.356152 0.221336 -0.358520 -0.703652 -0.697468 -0.267053 0.329434 -0.663203 -0.270011 -0.663483 0.233409 0.234959 0.219471 0.181541 0.210573 0.262492 0.195540 0.188355 0.193436 0.197352 0.226337 0.217928 0.243766 0.209781 0.214862 0.211458 0.236928 0.221553 0.248882 0.225603 0.216660 0.226736 0.233411 0.247236 0.234574 0.216688 0.00000 -3.00433976e-01 -2.69522872e-01 -3.34885501e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7636 -0.6851 -0.8512 1.3330 -106.8522 -104.6369 -118.1989 9.6408 2.8099 5.1167 3.0439 5.2591 -8.3029 9.6408 2.8099 5.1167 81.6588 -50.3091 -1.2287 3.0949 21.5858 22.9599 9.5263 -0.4666 22.5219 28.7897 -4629.7164 -3992.0724 -855.4272 121.7431 199.2315 91.8009 -223.6613 151.4203 -126.8558 -1434.6343 -963.3346 -841.5123 -5.2796 41.7454 -30.4226 0 -924.0551411 7.51E-9 6.299E-6 2.2630289,3.909996,-6.1730249,7.1676682,2.0891195,3.8041707 C01 [X(C14H26O5)] -0.300434 -0.2695229 -0.3348855 @ -0.000010923 0.000004493 -0.000029045 0.000002210 -0.000003985 -0.000001133 -0.000001715 -0.000005599 -0.000006204 -0.000004211 -0.000005637 -0.000010131 0.000000436 -0.000012877 0.000002446 -0.000002975 0.000005512 0.000020802 0.000009759 -0.000004234 -0.000010202 -0.000001282 -0.000005559 -0.000003562 0.000027908 0.000010281 0.000030405 -0.000001830 0.000006735 0.000002997 -0.000003059 0.000016814 -0.000002832 0.000001031 -0.000000286 -0.000000686 -0.000003292 -0.000005441 -0.000004918 -0.000000133 0.000002301 0.000001947 -0.000002122 -0.000003077 0.000012246 -0.000005987 0.000006217 0.000008221 -0.000000956 0.000005783 -0.000003756 -0.000006392 0.000005760 -0.000003372 -0.000004282 -0.000007881 0.000001250 -0.000000033 -0.000002410 -0.000010114 -0.000003077 -0.000000948 0.000005239 -0.000000153 -0.000003354 0.000003006 0.000001679 0.000002587 0.000003466 0.000000638 -0.000000315 0.000002291 -0.000003609 -0.000001852 -0.000004433 0.000000808 -0.000001035 -0.000000646 -0.000000511 -0.000001643 0.000000810 0.000000324 0.000000890 0.000001991 0.000000889 0.000001206 0.000001165 0.000000533 0.000000858 -0.000000988 -0.000000503 -0.000002150 0.000002004 -0.000002881 0.000000774 -0.000005737 0.000000231 -0.000000552 0.000002717 0.000002647 0.000000849 0.000000987 -0.000000562 0.000000125 -0.000001191 -0.000000889 0.000000050 -0.000000608 -0.000001824 0.000002020 -0.000003282 0.000000466 -0.000002188 -0.000000749 -0.000000956 -0.000000300 0.000003351 0.000001598 -0.000000493 0.000000878 0.000000161 -0.000004511 0.000000429 0.000002324 0.000000130 -0.000000589 0.000002409 -0.000001029 0.000001314 0.000004020 0.000003584 -0.000001770 0.000004089 0.000000384 -0.000004018 248.14679999999987 AuxInfo=1/0/N:14,17,19,13,12,15,18,10,8,7,9,6,11,16,3,5,2,4,1/CRV:13.3,14.3,15.1,16.1/rA:45OOO1OO1CCCCCC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s2s3s6;s10;s9;s12;s2;s1s4s5;s15;s4;s18;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000249507 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H26O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.14679999999987 0 1 AuxInfo=1/0/N:14,17,19,13,12,15,18,10,8,7,9,6,11,16,3,5,2,4,1/CRV:13.3,14.3,15.1,16.1/rA:45OOO1OO1CCCCCC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s2s3s6;s10;s9;s12;s2;s1s4s5;s15;s4;s18;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26536.inp" -scrdir="/scratch/" chk=000249507-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 000249507 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000208 0.000053 0.067334 0.025794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.440853e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.3241120098 242 560 242 75 75 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 AuxInfo=1/0/N:14,17,19,13,12,15,18,10,8,7,9,6,11,16,3,5,2,4,1/CRV:13.3,14.3,15.1,16.1/rA:45OOO1OO1CCCCCC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s2s3s6;s10;s9;s12;s2;s1s4s5;s15;s4;s18;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.950812 0.000000 3.328950 2.332993 0.000000 2.223354 6.007602 4.770025 0.000000 2.357051 5.865816 5.164047 2.349880 0.000000 2.492974 2.411924 2.485483 4.471627 3.719803 0.000000 3.015904 3.697326 2.920390 4.373202 3.440404 1.548962 0.000000 4.513234 4.092624 3.412248 5.815595 4.884530 2.583574 1.544758 0.000000 1.503848 3.215893 3.403322 3.628393 2.826774 1.558541 2.576253 3.948018 0.000000 5.457813 5.590550 4.544748 6.281008 5.324939 3.960264 2.570894 1.544893 5.132934 0.000000 3.017470 1.402633 1.250313 4.907732 4.831798 1.530590 2.530613 3.140816 2.567144 4.535270 0.000000 6.911668 6.414784 5.529877 7.799525 6.853438 5.163651 3.956637 2.580212 6.479728 1.545665 5.550697 0.000000 2.423594 3.125390 4.058286 4.501201 4.004378 2.617975 3.973413 5.182029 1.529834 6.505610 3.107684 7.753627 0.000000 7.985163 7.890899 6.796348 8.544765 7.618297 6.502252 5.146715 3.959017 7.703073 2.575882 6.936839 1.543887 9.065015 0.000000 5.018360 1.497674 2.766270 6.888201 7.120824 3.806626 4.932398 5.155204 4.557678 6.564938 2.465738 7.227568 4.303120 8.681680 0.000000 1.381385 5.235599 4.352177 1.380539 1.255141 3.403210 3.374565 4.895777 2.456657 5.503189 4.176336 7.037193 3.530598 7.899663 6.338269 0.000000 6.146657 2.490140 3.342045 7.950919 8.069189 4.532464 5.360306 5.131801 5.620323 6.423797 3.238915 6.765440 5.590022 8.205478 1.531303 7.377055 0.000000 3.611381 7.422468 6.067055 1.497294 2.780041 5.687438 5.300969 6.658229 4.881666 6.823354 6.257508 8.332152 5.834711 8.842626 8.334100 2.431327 9.328210 0.000000 4.315136 7.769936 6.116651 2.492764 3.319961 5.910603 5.142577 6.265728 5.473373 6.105705 6.464401 7.530411 6.670923 7.828006 8.664120 3.175100 9.448130 1.530216 0.000000 3.415081 2.431028 3.272349 5.462035 4.409736 1.108363 2.189190 2.752155 2.133621 4.213801 2.133243 5.218021 2.800695 6.635401 3.904415 4.291635 4.494878 6.640568 6.879680 0.000000 2.775362 4.055874 2.624034 3.704666 3.308903 2.170859 1.106561 2.177076 2.915141 2.805712 2.696570 4.250583 4.329876 5.272525 5.097581 2.997215 5.572696 4.600443 4.323874 3.086525 0.000000 3.167424 4.539921 3.956048 4.304586 2.824312 2.173914 1.107373 2.182301 2.675259 2.802878 3.473325 4.242423 4.143364 5.263144 5.877163 3.158248 6.374939 5.026866 4.883955 2.600256 1.782652 0.000000 5.037745 4.177711 4.100342 6.549740 5.333327 2.816438 2.183895 1.110790 4.162023 2.179131 3.538854 2.801762 5.239957 4.243245 5.325055 5.480894 5.236813 7.416143 7.124164 2.529124 3.095282 2.540333 0.000000 4.798221 3.665144 2.847865 6.162480 5.595137 2.821756 2.181912 1.108839 4.322071 2.175412 2.794946 2.812774 5.394502 4.248033 4.470284 5.381606 4.248586 7.120957 6.736972 3.039221 2.523835 3.097198 1.781303 0.000000 2.114991 4.139899 4.332083 3.817282 2.311345 2.162633 2.730793 4.086865 1.106679 5.100398 3.494464 6.472465 2.187022 7.602425 5.555308 2.467320 6.525321 4.822878 5.391002 2.461384 3.221680 2.368068 4.172423 4.708531 0.000000 5.335030 5.841990 4.366555 5.839094 5.244290 4.249143 2.802952 2.178247 5.318234 1.109844 4.637285 2.180045 6.737489 2.803860 6.697933 5.284733 6.608941 6.296354 5.433065 4.749278 2.581273 3.134355 3.093872 2.520337 5.385398 0.000000 5.534195 6.180599 5.266007 6.220436 4.937612 4.240906 2.792762 2.181886 5.178138 1.110341 5.119030 2.180025 6.607427 2.802802 7.302065 5.361727 7.294660 6.597927 5.873238 4.441983 3.124153 2.566565 2.541538 3.093255 4.910342 1.776725 0.000000 7.256940 6.468318 5.977960 8.352065 7.169152 5.278620 4.241058 2.807612 6.604429 2.178794 5.782969 1.109507 7.785219 2.181327 7.350791 7.446423 6.849986 8.939278 8.249037 5.099116 4.780622 4.428427 2.571080 3.142142 6.517340 3.094094 2.533898 0.000000 7.105982 6.146409 5.203914 8.071568 7.382821 5.285274 4.247471 2.804760 6.714595 2.177820 5.361846 1.109182 7.895858 2.181813 6.752244 7.390590 6.116231 8.718312 7.940816 5.368972 4.444665 4.779178 3.118072 2.580998 6.881791 2.532615 3.093455 1.775204 0.000000 2.696265 4.203775 4.985864 4.412670 3.928266 3.554732 4.744587 6.064093 2.171317 7.289857 4.138110 8.609131 1.103497 9.851949 5.297445 3.525237 6.642894 5.636357 6.670826 3.767442 5.024606 4.727058 6.133813 6.369114 2.476422 7.483213 7.274033 8.649872 8.826292 0.000000 3.400687 3.061667 4.523389 5.525554 4.731197 2.841808 4.270608 5.254367 2.174294 6.657176 3.391031 7.772378 1.104268 9.149758 4.293279 4.449375 5.460183 6.816750 7.580984 2.575659 4.852761 4.419627 5.083530 5.473290 2.584377 7.053200 6.752859 7.651307 7.917633 1.794694 0.000000 2.641360 2.694894 3.641779 4.651373 4.670063 2.936180 4.354873 5.488132 2.185202 6.856774 2.849559 8.059562 1.101905 9.403960 3.578951 3.936115 5.000294 6.092223 6.930583 3.255006 4.544636 4.754950 5.653790 5.485919 3.104302 6.987454 7.114124 8.167355 8.057480 1.790921 1.784155 0.000000 8.078370 8.350555 7.331567 8.541916 7.394962 6.713640 5.299886 4.282008 7.772510 2.841668 7.365728 2.198009 9.176275 1.106545 9.280139 7.843855 8.926887 8.710903 7.687464 6.816582 5.488283 5.181826 4.469939 4.812491 7.515970 3.164858 2.615345 2.548222 3.108239 9.879326 9.255399 9.630467 0.000000 8.983341 8.559326 7.571023 9.616830 8.690255 7.359331 6.088034 4.778509 8.634240 3.539506 7.709763 2.204457 9.942520 1.105660 9.262174 8.961398 8.627273 9.939862 8.915379 7.402203 6.263515 6.251901 4.928894 4.939630 8.556034 3.820828 3.818843 2.528508 2.531093 10.771196 9.956828 10.256506 1.787356 0.000000 7.946197 8.104105 6.714133 8.270956 7.608053 6.721731 5.308339 4.282362 7.870280 2.843774 7.040369 2.197956 9.273973 1.106452 8.812203 7.795053 8.374290 8.487732 7.359016 7.024168 5.200345 5.489973 4.808810 4.465853 7.839482 2.619090 3.166819 3.107878 2.546891 10.038455 9.480692 9.539883 1.785708 1.787214 0.000000 4.773324 2.124806 2.442907 6.405084 6.993395 4.051703 5.063898 5.439013 4.654141 6.744281 2.580590 7.505927 4.472534 8.879212 1.104128 6.066221 2.189214 7.845389 8.182854 4.425157 4.989970 6.038175 5.811393 4.729673 5.725497 6.696713 7.502027 7.780553 7.008533 5.378978 4.720724 3.608680 9.497508 9.513770 8.874095 0.000000 5.515284 2.058483 3.755788 7.459555 7.655711 4.439886 5.734004 6.035203 4.956782 7.500766 3.286273 8.168173 4.359224 9.652328 1.101880 6.882445 2.197256 8.939414 9.412970 4.389593 5.977793 6.589712 6.081381 5.432317 5.931398 7.697315 8.174796 8.202928 7.728339 5.265563 4.209804 3.577834 10.213498 10.221103 9.835510 1.810595 0.000000 5.997288 2.795421 2.875724 7.638061 7.784314 4.345090 4.872753 4.486346 5.592542 5.634096 3.056564 5.916851 5.851638 7.297560 2.180693 7.113656 1.102811 8.934691 8.889978 4.447927 4.982798 5.941160 4.740922 3.490467 6.460658 5.735304 6.582156 6.117729 5.197510 6.920498 5.835360 5.337397 8.074395 7.715163 7.397954 2.512403 3.109345 0.000000 6.582210 2.723750 4.024452 8.521896 8.353078 4.670541 5.518643 5.134570 5.820345 6.461668 3.640888 6.673840 5.752235 8.159099 2.184313 7.796178 1.103761 9.886372 10.004688 4.369171 5.930028 6.453734 5.005767 4.336666 6.612528 6.823191 7.281373 6.580519 6.071245 6.822994 5.415207 5.312469 8.843508 8.509720 8.469323 3.106857 2.550904 1.796340 0.000000 7.012065 3.445341 4.148423 8.730216 9.031680 5.579716 6.403096 6.165889 6.588795 7.392424 4.212989 7.656774 6.451338 9.049017 2.170641 8.264055 1.105932 10.119486 10.251428 5.579457 6.530436 7.436817 6.304461 5.227960 7.537684 7.509758 8.306580 7.774225 6.918123 7.461416 6.345475 5.747771 9.831397 9.411400 9.165711 2.552587 2.539431 1.788606 1.790338 0.000000 4.254335 8.014424 6.617044 2.048867 3.777711 6.497981 6.228544 7.588557 5.633726 7.785386 6.901809 9.277263 6.411400 9.778577 8.796496 3.259903 9.850317 1.101307 2.196032 7.482775 5.466897 6.046094 8.380198 7.959843 5.685217 7.192658 7.625580 9.925418 9.596160 6.134293 7.451504 6.539541 9.692308 10.866847 9.357910 8.202377 9.360998 9.486659 10.487018 10.563217 0.000000 3.884097 7.795917 6.690132 2.126459 2.481509 5.909405 5.553676 6.946396 4.947449 7.114655 6.695813 8.638093 5.857453 9.139147 8.834537 2.570709 9.866619 1.104245 2.190930 6.749267 5.035901 5.077671 7.582180 7.541066 4.662763 6.720148 6.735434 9.145896 9.133705 5.519673 6.772949 6.285036 8.888448 10.244171 8.880928 8.448435 9.374761 9.527429 10.333198 10.714212 1.809973 0.000000 4.146700 7.412759 5.850745 2.811060 2.838762 5.360276 4.411762 5.456376 5.064950 5.198980 6.086411 6.627384 6.403140 6.909704 8.421126 2.996784 9.115288 2.182378 1.103133 6.251799 3.703727 4.029022 6.265768 6.045577 4.854478 4.611366 4.861666 7.298522 7.133250 6.492188 7.208139 6.780920 6.699715 8.008099 6.523489 8.063666 9.198990 8.528465 9.574325 9.989282 3.110099 2.513929 0.000000 4.438645 7.569970 5.688651 2.716833 3.983991 5.931885 5.161536 6.177078 5.678023 6.012518 6.237065 7.370601 6.860076 7.672717 8.308807 3.559098 9.021175 2.181058 1.103462 6.968245 4.191605 5.130970 7.137741 6.480487 5.790834 5.202401 5.970205 8.184634 7.642034 6.978798 7.793677 6.961782 7.677650 8.727966 7.097960 7.734840 9.116040 8.404222 9.663321 9.751963 2.549693 3.106020 1.796970 0.000000 5.367478 8.872193 7.203461 3.445421 4.141839 6.970737 6.139422 7.196204 6.503696 6.882991 7.563583 8.249226 7.685548 8.377487 9.767647 4.159551 10.536324 2.168504 1.105933 7.910915 5.348993 5.796038 8.040438 7.707549 6.334702 6.186102 6.561948 8.985420 8.713756 7.612074 8.590668 7.978147 8.153419 9.451801 7.856567 9.273430 10.516702 9.953915 11.091761 11.333293 2.533586 2.557697 1.788677 1.790427 0.000000 C14H26O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 AuxInfo=1/0/N:14,17,19,13,12,15,18,10,8,7,9,6,11,16,3,5,2,4,1/CRV:13.3,14.3,15.1,16.1/rA:45OOO1OO1CCCCCC3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s6;s8;s2s3s6;s10;s9;s12;s2;s1s4s5;s15;s4;s18;s6;s7;s7;s8;s8;s9;s10;s10;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2887392 0.2380159 0.1506724 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= 13861 NPrTT= 69112 LenC2= 12016 LenP2D= 36838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.60D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 237 237 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -923.516062042452 -923.433339257930 0.082722784523 -923.810926480563 -0.377587222633 -923.824072942024 -0.013146461461 -923.985105232971 -0.161032290946 -924.052921247818 -0.067816014848 -924.053865634608 -0.000944386790 -924.054920425494 -0.001054790886 -924.054935114155 -0.000014688661 -924.055110423571 -0.000175309416 -924.055110055363 0.000000368208 -924.055110918353 -0.000000862990 -924.055110977984 -0.000000059630 -924.055110998723 -0.000000020740 -924.055111003495 -0.000000004772 -924.055111003709 -0.000000000213 -924.055111003750 -0.000000000041 -924.055111003716 0.000000000033 -924.055111004 18 9.195564937907e+02 -5.237541386961e+03 1.854605670157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654882. IVT= 197644 IEndB= 197644 NGot= 939524096 MDV= 507043547 LenX= 507043547 LenY= 506984542 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= 29403 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470322. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 1.68D+02 4.47D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.15D+02 3.57D+00. 135 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 2.37D-01 4.70D-02. 135 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 6.04D-05 4.75D-04. 64 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 3.72D-09 6.20D-06. 3 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.05D-13 4.53D-08. 1 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.86D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 608 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.954 -14.872 181.698 2.745 -5.460 146.366 255.974 -32.430 260.615 11.632 0.429 280.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3670.200S Sat Feb 3 12:38:33 2018 -18.80564 -18.80482 -18.80215 -18.75926 -18.75747 -10.06533 -10.02366 -9.97150 -9.95803 -9.95505 -9.92381 -9.89413 -9.89279 -9.89143 -9.89041 -9.88605 -9.88497 -9.88289 -9.87627 -1.03790 -1.00226 -0.95625 -0.93210 -0.92598 -0.75426 -0.71736 -0.70387 -0.69475 -0.68160 -0.64482 -0.60610 -0.59974 -0.57767 -0.55171 -0.52987 -0.51662 -0.50851 -0.48323 -0.48291 -0.44299 -0.43782 -0.42722 -0.42249 -0.41292 -0.40885 -0.40432 -0.39263 -0.38949 -0.38546 -0.37043 -0.36451 -0.36379 -0.35753 -0.35195 -0.34796 -0.34424 -0.34088 -0.33453 -0.32700 -0.32242 -0.31984 -0.31334 -0.30389 -0.29960 -0.29439 -0.28713 -0.28411 -0.27850 -0.27082 -0.27022 -0.25480 -0.25390 -0.24999 -0.23731 -0.22376 -0.04660 -0.02154 0.02808 0.05398 0.07704 0.07865 0.08548 0.09121 0.09447 0.09999 0.10464 0.10561 0.10978 0.11952 0.12928 0.13157 0.13342 0.14529 0.14806 0.14951 0.15442 0.16026 0.16351 0.16668 0.17012 0.17243 0.17553 0.18242 0.18349 0.18419 0.18621 0.19204 0.19619 0.19715 0.19814 0.19879 0.20290 0.21134 0.22159 0.22540 0.22911 0.24287 0.24423 0.25044 0.25629 0.25880 0.26390 0.26857 0.27360 0.27816 0.28079 0.28237 0.28995 0.29221 0.29769 0.30462 0.31073 0.31475 0.32214 0.32339 0.33930 0.34699 0.35496 0.35625 0.36536 0.37026 0.38495 0.40184 0.40894 0.41443 0.42214 0.43101 0.44111 0.45469 0.46039 0.47664 0.48147 0.49392 0.50083 0.51229 0.51534 0.52733 0.53574 0.54636 0.56681 0.57321 0.58373 0.61474 0.66954 0.69071 0.71270 0.72983 0.78332 0.79334 0.79586 0.80819 0.81975 0.83118 0.84545 0.85375 0.85991 0.86394 0.88313 0.88477 0.89379 0.91864 0.91885 0.93588 0.95338 0.96598 0.97181 0.99234 1.00484 1.01584 1.02755 1.03305 1.04605 1.04944 1.07036 1.07794 1.08162 1.08741 1.09101 1.09558 1.10229 1.10702 1.11409 1.11797 1.13243 1.14353 1.17508 1.18505 1.19911 1.20252 1.23754 1.24250 1.26224 1.27966 1.31112 1.36789 1.38286 1.43673 1.53025 1.65442 1.69979 1.71367 1.77247 1.80842 22.35546 22.41115 22.48674 22.48918 22.51929 22.55803 22.59777 22.61294 22.61439 22.63717 22.64248 22.67000 22.68721 22.70235 41.49756 41.51781 41.52723 41.54861 41.57237 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.247131 -0.276320 -0.225983 -0.238266 -0.295243 -0.138016 -0.437544 -0.380917 -0.081756 -0.356109 0.221824 -0.358534 -0.703580 -0.697456 -0.267040 0.329407 -0.663308 -0.270018 -0.663397 0.233394 0.234976 0.219489 0.181547 0.210546 0.262489 0.195539 0.188346 0.193442 0.197358 0.226318 0.217915 0.243726 0.209776 0.214857 0.211441 0.236889 0.221543 0.248915 0.225629 0.216682 0.226727 0.233408 0.247224 0.234556 0.216660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C C C C C C C C C -0.247131 -0.276320 -0.225983 -0.238266 -0.295243 0.095378 0.016921 0.011176 0.180733 0.027776 0.221824 0.032266 -0.015622 -0.061383 0.191392 0.329407 0.027919 0.190116 0.035042 0.00000 3.43276844e-01 -2.20349456e-01 3.29701119e-01 1.82954327e+02 -1.48716476e+01 1.81697621e+02 2.74527406e+00 -5.45971660e+00 1.46366275e+02 -7.6156 0.0003 0.0007 0.0009 3.6051 8.4890 13.3484 23.0581 25.8473 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4895 22.9816 25.7556 36.9459 49.9859 55.9003 63.5591 76.5308 83.8714 85.6950 104.6362 114.9951 133.0382 144.4265 152.0952 168.1071 193.8280 205.9370 217.9227 225.3522 225.9867 252.5211 260.7826 311.9350 325.3047 334.6759 375.9152 393.9166 411.8361 456.0583 489.6897 512.1462 539.6357 619.3780 645.9642 691.9188 725.4937 738.0895 745.6569 774.1815 794.7723 801.4916 816.0631 832.6283 835.4522 869.6584 892.7374 921.1323 960.1698 968.8835 996.1574 1010.7708 1020.4267 1034.7379 1049.2166 1069.2235 1075.6165 1086.4255 1094.9464 1096.8067 1101.4081 1127.9687 1133.5764 1156.3785 1158.6427 1160.1942 1192.5159 1205.0698 1232.5581 1260.3836 1265.0554 1278.6578 1279.2786 1286.0944 1292.1858 1301.1137 1317.4539 1330.4101 1350.4747 1353.3447 1358.2805 1359.5898 1379.5651 1388.2296 1389.7885 1391.1816 1398.1961 1456.6757 1457.3768 1457.9387 1459.1200 1462.4547 1463.5588 1463.7986 1470.0336 1472.6673 1475.4164 1478.9630 1484.6781 1484.9878 1487.9949 1616.0741 1643.4099 2952.3428 2956.4674 2967.4403 2971.0981 2989.2001 2992.4788 2992.7784 2992.9580 3000.0644 3002.4472 3009.2638 3023.8586 3029.5171 3031.1763 3031.4365 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