Gaussian 09 GINC-KIMIK2109 CBGUSER 000110754 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:16,14,7,8,10,15,6,13,5,12,9,4,3,11,2,1/E:(3,4)/CRV:2.3,6.3,10.3,11.3/rA:40OCCCCCCCC3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s3;s2;s2;s4;s6;s1s9;s10;s11;s9;s12s13;s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s13;s13;s14;s14;s15;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-445.inp" -scrdir="/scratch/" chk=000110754.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110754 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R40 R41 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 16 11 37 3 5 7 8 4 6 17 5 9 18 19 20 10 21 22 23 24 25 26 27 28 11 14 12 29 30 13 31 15 16 15 32 33 34 35 36 38 39 40 1.4338 0.9729 1.554 1.5399 1.5161 1.5132 1.5635 1.528 1.0976 1.5549 1.4996 1.1009 1.0946 1.0979 1.5313 1.0966 1.0943 1.0955 1.0957 1.0957 1.0947 1.0972 1.0962 1.516 1.3455 1.5119 1.0978 1.0944 1.5395 1.0944 1.3468 1.5055 1.5039 1.0958 1.0985 1.0846 1.0856 1.0888 1.0949 1.0952 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 3 5 5 7 2 2 2 4 4 6 3 3 3 5 5 9 2 2 2 4 4 19 3 3 3 10 10 21 2 2 2 23 23 24 2 2 2 26 26 27 4 4 11 6 6 6 12 12 29 1 1 1 9 9 13 10 10 15 11 11 11 15 15 32 9 9 34 12 12 13 12 12 12 38 38 39 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 37 5 7 8 7 8 8 4 6 17 6 17 17 5 9 18 9 18 18 4 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 14 14 12 29 30 29 30 30 9 13 31 13 31 31 15 16 16 15 32 33 32 33 33 34 35 35 13 36 36 38 39 40 39 40 40 107.5887 87.3437 118.9052 113.5385 112.4229 113.3682 109.7203 86.6173 114.0687 110.1877 118.1858 114.8462 110.7454 86.4895 120.8259 111.3692 114.3981 112.6628 109.4733 87.41 116.1989 114.5547 115.3926 114.2827 108.1058 112.1793 109.608 112.0363 110.2401 105.8788 106.7103 110.9818 111.4565 111.4832 108.0082 107.1922 107.5218 114.0784 110.4143 111.6121 105.8012 108.003 106.4986 121.3101 115.8738 122.7994 113.6108 108.9159 109.1046 108.5556 111.39 104.8695 109.8421 108.2767 104.5078 112.2255 110.2922 111.3872 123.9495 115.6128 120.4359 112.5634 111.7452 109.9606 110.798 106.8726 104.4727 121.903 121.551 116.5436 126.9734 118.4226 114.602 110.2526 112.2883 110.5874 107.4878 108.574 107.51 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 5 5 5 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 7 7 7 2 2 2 6 6 6 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 9 9 9 18 18 18 3 3 5 5 18 18 3 3 3 21 21 21 22 22 22 4 4 4 14 14 14 4 4 11 11 6 6 29 29 30 30 1 1 1 9 9 9 31 31 31 10 10 16 16 10 10 10 15 15 15 11 11 32 32 33 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 15 15 15 15 15 15 9 13 31 4 6 17 4 6 17 4 6 17 4 19 20 4 19 20 4 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 5 9 18 5 9 18 5 9 18 10 21 22 10 21 22 10 21 22 2 19 20 2 19 20 2 19 20 11 14 11 14 11 14 12 29 30 12 29 30 12 29 30 1 13 31 1 13 31 34 35 34 35 15 16 15 16 15 16 15 32 33 15 32 33 15 32 33 13 36 13 36 38 39 40 38 39 40 12 36 12 36 12 36 -62.3418 174.7927 55.9666 25.9474 145.4071 -89.3131 140.1883 -100.3521 24.9278 -88.4393 31.0204 156.3002 -26.082 -143.2208 89.5076 -146.3678 96.4934 -30.7782 88.467 -28.6718 -155.9433 72.0402 -167.5293 -47.3752 171.861 -67.7086 52.4456 -61.002 59.4284 179.5826 48.5461 167.5294 -74.2164 -49.1056 69.8777 -171.8681 -175.7103 -56.727 61.5272 -25.7021 -142.1464 87.285 -141.286 102.2697 -28.2988 85.005 -31.4393 -162.0078 -167.7219 69.4701 -48.7904 -68.1642 169.0278 50.7673 67.2941 -55.514 -173.7745 25.9336 143.8206 -89.9124 148.3394 -93.7736 32.4934 -85.7815 32.1055 158.3725 5.5442 -175.9004 -95.5469 83.0085 136.9255 -44.5191 -61.4513 177.423 63.4832 60.9989 -60.1268 -174.0666 176.0546 54.9289 -59.0109 152.3066 -87.1887 37.6377 -26.1471 94.3576 -140.816 179.9746 0.56 -1.4937 179.0917 101.8054 -77.7201 -136.8674 43.6071 -21.894 158.5805 -127.6437 106.9273 -8.6116 110.95 -14.479 -130.0179 -13.2705 -138.6995 105.7616 0.7391 -178.7176 -179.7572 0.7861 -58.4277 -178.2563 61.6568 122.0288 2.2003 -117.8867 -88.8034 90.6711 37.1391 -143.3864 150.3779 -30.1475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51768 LenC2= 9868 LenP2D= 32796. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.10D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00330 0.00501 0.00575 0.00593 0.00673 0.00775 0.01001 0.01136 0.01174 0.01497 0.01592 0.01814 0.02113 0.02602 0.02814 0.02895 0.03084 0.03209 0.03307 0.03451 0.03852 0.04102 0.04745 0.04807 0.04998 0.05270 0.05414 0.05515 0.05544 0.05615 0.05629 0.05727 0.05953 0.06195 0.06309 0.06854 0.07017 0.07192 0.07249 0.07487 0.07799 0.08067 0.08266 0.08645 0.09159 0.09490 0.09700 0.10328 0.10991 0.12179 0.12711 0.14565 0.14923 0.15769 0.15977 0.15990 0.15999 0.16000 0.16000 0.16000 0.16002 0.16010 0.16053 0.16061 0.16133 0.16412 0.17629 0.18396 0.20766 0.22314 0.23500 0.24398 0.24951 0.25122 0.26671 0.27221 0.28007 0.29147 0.29420 0.30175 0.30784 0.30950 0.31153 0.31298 0.31843 0.33225 0.33639 0.33850 0.33896 0.33953 0.33960 0.34027 0.34107 0.34120 0.34141 0.34149 0.34179 0.34212 0.34222 0.34227 0.34281 0.34281 0.34332 0.34344 0.34498 0.34761 0.35006 0.35317 0.35559 0.40478 0.52516 0.54585 0.56680 RFO step: Lambda=-2.71093048D-07. 1 2 3 0.00129966 0.00000121 0.00000000 0.00000161 0.00000123 0.00000123 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.79890 1.87399 2.99396 2.98210 2.90545 2.91781 2.97055 2.89439 2.09334 2.98382 2.86251 2.09288 2.08545 2.09049 2.95726 2.09656 2.09337 2.09297 2.09260 2.09041 2.08924 2.09145 2.09112 2.90060 2.57565 2.87896 2.09547 2.08936 2.96732 2.10050 2.58145 2.87206 2.87245 2.08756 2.08859 2.07069 2.07180 2.08012 2.09442 2.08630 2.09360 1.88880 1.51590 2.01973 1.98450 2.03182 1.95191 1.92967 1.55374 2.14238 1.86810 2.07917 1.89982 1.88994 1.52281 2.13646 1.90222 2.09632 1.88741 1.88636 1.55330 2.05666 1.94524 2.03400 1.94835 1.90547 1.94907 1.91627 1.92780 1.90965 1.89769 1.86116 1.93986 1.94059 1.94083 1.87642 1.88139 1.88194 1.95715 1.92579 1.93915 1.87835 1.88035 1.88010 2.08092 2.11010 2.09213 1.95641 1.89395 1.89163 1.91654 1.93254 1.87028 1.94176 1.82223 1.89915 1.97725 1.91609 1.90408 2.15519 2.01763 2.10947 2.03289 1.89045 1.82694 1.94529 1.89083 1.86723 2.12352 2.11369 2.04595 2.22791 2.04728 2.00779 1.93298 1.95200 1.94722 1.88489 1.85873 1.88422 -0.74678 -2.88552 1.36643 0.36678 2.54149 -1.54326 2.42468 -1.68379 0.51464 -1.59675 0.57796 2.77640 -0.36507 -2.45500 1.60557 -2.41165 1.78160 -0.44101 1.63006 -0.45987 -2.68248 1.22764 -2.96585 -0.86851 2.97058 -1.22291 0.87443 -1.06038 1.02932 3.12665 0.86412 2.95777 -1.24132 -0.81829 1.27536 -2.92372 -3.11279 -1.01914 1.06496 -0.36642 -2.53694 1.52286 -2.59311 1.51955 -0.70383 1.51303 -0.65750 -2.88088 3.11761 0.99623 -1.05143 -1.25296 2.90885 0.86119 0.92885 -1.19253 3.04300 0.36795 2.47778 -1.59978 2.57283 -1.60051 0.60511 -1.53605 0.57379 2.77941 0.53997 -2.61071 -1.33813 1.79437 2.77026 -0.38043 -1.04246 3.12113 1.09568 1.08275 -1.03685 -3.06229 3.10918 0.98958 -1.03587 2.56670 -1.66989 0.46345 -0.56590 1.48071 -2.66915 -3.12279 0.02750 0.00965 -3.12325 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0.00003 -0.00009 -0.00002 0.00022 -0.00007 -0.00050 -0.00007 -0.00007 0.00028 0.00013 0.00028 -0.00027 0.00022 0.00004 0.00003 0.00014 -0.00015 0.00001 -0.00027 0.00026 -0.00008 -0.00026 0.00001 0.00060 -0.00022 -0.00007 -0.00012 0.00026 -0.00013 0.00016 -0.00016 -0.00030 0.00010 0.00007 0.00011 -0.00025 0.00002 0.00023 0.00022 -0.00017 -0.00005 0.00019 -0.00012 0.00003 0.00016 -0.00019 -0.00006 0.00061 0.00009 0.00029 0.00015 -0.00067 -0.00009 -0.00006 -0.00088 -0.00029 0.00021 -0.00061 -0.00003 -0.00016 -0.00021 -0.00009 0.00019 0.00014 0.00026 -0.00003 -0.00008 0.00004 0.00218 0.00214 0.00201 0.00191 0.00186 0.00173 0.00197 0.00193 0.00180 -0.00150 -0.00152 -0.00127 -0.00149 -0.00152 -0.00126 -0.00151 -0.00154 -0.00128 -0.00016 -0.00019 -0.00020 -0.00060 -0.00062 -0.00063 0.00012 0.00009 0.00008 0.00076 0.00076 0.00068 0.00045 0.00046 0.00037 -0.00005 -0.00004 -0.00013 0.00018 0.00025 0.00027 0.00097 0.00103 0.00106 0.00054 0.00060 0.00063 0.00065 -0.00044 0.00020 -0.00089 0.00057 -0.00052 -0.00043 -0.00055 -0.00085 -0.00041 -0.00054 -0.00084 -0.00034 -0.00047 -0.00077 -0.00036 -0.00036 -0.00018 0.00072 0.00073 0.00090 0.00122 0.00042 0.00011 -0.00069 0.00192 0.00166 0.00212 0.00187 0.00228 0.00202 -0.00141 -0.00153 -0.00144 -0.00147 -0.00159 -0.00151 -0.00156 -0.00168 -0.00159 -0.00095 -0.00103 -0.00067 -0.00075 0.00234 0.00210 0.00225 0.00209 0.00185 0.00200 0.00214 0.00222 0.00213 0.00221 0.00238 0.00245 2.79947 1.87412 2.99402 2.98204 2.90546 2.91806 2.97045 2.89445 2.09344 2.98362 2.86257 2.09304 2.08540 2.09057 2.95690 2.09656 2.09348 2.09295 2.09264 2.09039 2.08926 2.09138 2.09107 2.90073 2.57561 2.87898 2.09544 2.08934 2.96719 2.10054 2.58150 2.87204 2.87252 2.08763 2.08851 2.07068 2.07179 2.08013 2.09445 2.08627 2.09366 1.88872 1.51587 2.01946 1.98464 2.03170 1.95185 1.92994 1.55363 2.14307 1.86838 2.07836 1.90005 1.88974 1.52287 2.13714 1.90186 2.09609 1.88738 1.88620 1.55325 2.05673 1.94516 2.03405 1.94844 1.90540 1.94836 1.91653 1.92798 1.90988 1.89790 1.86101 1.93980 1.94062 1.94074 1.87640 1.88161 1.88187 1.95666 1.92572 1.93907 1.87863 1.88047 1.88038 2.08065 2.11031 2.09218 1.95645 1.89409 1.89148 1.91655 1.93227 1.87054 1.94168 1.82197 1.89917 1.97786 1.91587 1.90401 2.15508 2.01789 2.10934 2.03304 1.89029 1.82664 1.94539 1.89091 1.86734 2.12327 2.11371 2.04618 2.22813 2.04710 2.00774 1.93317 1.95188 1.94726 1.88504 1.85853 1.88416 -0.74617 -2.88543 1.36672 0.36692 2.54082 -1.54335 2.42462 -1.68467 0.51435 -1.59654 0.57735 2.77637 -0.36523 -2.45521 1.60548 -2.41146 1.78174 -0.44075 1.63003 -0.45995 -2.68244 1.22982 -2.96371 -0.86651 2.97248 -1.22104 0.87616 -1.05841 1.03125 3.12845 0.86262 2.95625 -1.24258 -0.81978 1.27385 -2.92498 -3.11431 -1.02068 1.06368 -0.36658 -2.53713 1.52266 -2.59371 1.51893 -0.70446 1.51314 -0.65741 -2.88080 3.11837 0.99699 -1.05075 -1.25251 2.90930 0.86156 0.92881 -1.19257 3.04287 0.36813 2.47803 -1.59951 2.57380 -1.59948 0.60617 -1.53551 0.57439 2.78004 0.54063 -2.61116 -1.33792 1.79348 2.77083 -0.38095 -1.04288 3.12058 1.09483 1.08234 -1.03738 -3.06313 3.10884 0.98912 -1.03663 2.56633 -1.67024 0.46327 -0.56518 1.48143 -2.66824 -3.12157 0.02791 0.00976 -3.12393 1.77227 -1.32448 -2.40415 0.78229 -0.34210 2.84433 -2.43422 1.64038 -0.34705 1.73354 -0.47505 -2.46248 -0.40656 -2.61515 1.68061 0.08887 -3.07589 -3.09982 0.01860 -1.08364 3.09587 0.98350 2.10153 -0.00215 -2.11452 -1.51795 1.64637 0.66295 -2.45591 2.71302 -0.40584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000020 0.006136 0.001300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.850416e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 16 11 37 3 5 7 8 4 6 17 5 9 18 19 20 10 21 22 23 24 25 26 27 28 11 14 12 29 30 13 31 15 16 15 32 33 34 35 36 38 39 40 1.4811 0.9917 1.5843 1.5781 1.5375 1.544 1.5719 1.5316 1.1077 1.579 1.5148 1.1075 1.1036 1.1062 1.5649 1.1095 1.1078 1.1076 1.1074 1.1062 1.1056 1.1067 1.1066 1.5349 1.363 1.5235 1.1089 1.1056 1.5702 1.1115 1.366 1.5198 1.52 1.1047 1.1052 1.0958 1.0963 1.1008 1.1083 1.104 1.1079 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 3 3 3 5 5 7 2 2 2 4 4 6 3 3 3 5 5 9 2 2 2 4 4 19 3 3 3 10 10 21 2 2 2 23 23 24 2 2 2 26 26 27 4 4 11 6 6 6 12 12 29 1 1 1 9 9 13 10 10 15 11 11 11 15 15 32 9 9 34 12 12 13 12 12 12 38 38 39 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 37 5 7 8 7 8 8 4 6 17 6 17 17 5 9 18 9 18 18 4 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 14 14 12 29 30 29 30 30 9 13 31 13 31 31 15 16 16 15 32 33 32 33 33 34 35 35 13 36 36 38 39 40 39 40 40 108.2205 86.8549 115.7222 113.7037 116.4147 111.8362 110.5619 89.0229 122.7494 107.0344 119.1279 108.8516 108.2855 87.2505 122.4102 108.9891 120.1101 108.1408 108.0805 88.9973 117.8379 111.4542 116.5398 111.6323 109.1753 111.6737 109.7942 110.4545 109.4147 108.7295 106.6365 111.146 111.1875 111.2015 107.5109 107.7956 107.8275 112.1365 110.3395 111.1051 107.6218 107.7359 107.7219 119.228 120.8996 119.8704 112.0943 108.5152 108.3822 109.8096 110.7265 107.1592 111.2549 104.406 108.8135 113.2884 109.784 109.0957 123.4836 115.6014 120.8639 116.4757 108.315 104.6759 111.457 108.3368 106.9843 121.6685 121.1055 117.2242 127.6496 117.3004 115.0381 110.7519 111.8416 111.5677 107.9962 106.4972 107.958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 37 37 37 5 5 5 7 7 7 8 8 8 3 3 3 7 7 7 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 7 7 7 2 2 2 6 6 6 17 17 17 2 2 2 4 4 4 17 17 17 3 3 3 9 9 9 18 18 18 3 3 5 5 18 18 3 3 3 21 21 21 22 22 22 4 4 4 14 14 14 4 4 11 11 6 6 29 29 30 30 1 1 1 9 9 9 31 31 31 10 10 16 16 10 10 10 15 15 15 11 11 32 32 33 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 11 11 11 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 15 15 15 15 15 9 13 31 4 6 17 4 6 17 4 6 17 4 19 20 4 19 20 4 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 5 9 18 5 9 18 5 9 18 10 21 22 10 21 22 10 21 22 2 19 20 2 19 20 2 19 20 11 14 11 14 11 14 12 29 30 12 29 30 12 29 30 1 13 31 1 13 31 34 35 34 35 15 16 15 16 15 16 15 32 33 15 32 33 15 32 33 13 36 13 36 38 39 40 38 39 40 12 36 12 36 12 -42.7871 -165.328 78.2905 21.0147 145.6166 -88.4222 138.9238 -96.4742 29.487 -91.4872 33.1148 159.076 -20.917 -140.6614 91.9924 -138.1776 102.078 -25.2682 93.3956 -26.3487 -153.695 70.3383 -169.9306 -49.762 170.2015 -70.0674 50.1012 -60.7556 58.9755 179.1441 49.5104 169.4677 -71.1222 -46.8843 73.073 -167.5169 -178.35 -58.3927 61.0174 -20.9942 -145.3562 87.2535 -148.5742 87.0637 -40.3265 86.6901 -37.6719 -165.0622 178.6259 57.0797 -60.2423 -71.7892 166.6646 49.3426 53.2193 -68.3268 174.3512 21.0818 141.9666 -91.6606 147.4126 -91.7026 34.6701 -88.0091 32.8757 159.2484 30.9381 -149.5829 -76.669 102.81 158.7241 -21.7969 -59.7283 178.8276 62.778 62.0371 -59.4069 -175.4566 178.1429 56.6989 -59.3507 147.0609 -95.6774 26.5536 -32.4235 84.8382 -152.9308 -178.9227 1.5756 0.5529 -178.9488 101.4335 -75.9824 -137.869 44.7151 -19.7316 162.8525 -139.3898 94.0742 -19.8022 99.4088 -27.1273 -141.0036 -23.2047 -149.7407 96.3829 5.1467 -176.1764 -177.5683 1.1086 -62.2223 177.2597 56.2219 120.2885 -0.2294 -121.2672 -87.0948 94.2029 37.862 -140.8403 155.3085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.15989999999994 AuxInfo=1/0/N:16,14,7,8,10,15,6,13,5,12,9,4,3,11,2,1/E:(3,4)/CRV:2.3,6.3,10.3,11.3/rA:40OCCCCCCCC3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s3;s2;s2;s4;s6;s1s9;s10;s11;s9;s12s13;s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s13;s13;s14;s14;s15;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.385220 0.000000 4.433679 1.553972 0.000000 3.776161 2.138372 1.563497 0.000000 4.447754 1.539939 2.136453 1.554870 0.000000 5.438976 2.585784 1.527977 2.652551 3.504328 0.000000 6.125396 1.516091 2.644035 3.492270 2.539888 3.583457 0.000000 6.584616 1.513166 2.565667 2.917363 2.551385 2.879241 2.477173 0.000000 2.414414 3.498285 2.663872 1.499596 2.567630 3.678864 4.650370 4.413330 0.000000 5.114676 3.932239 2.538953 3.247725 4.496801 1.531328 4.958506 4.305537 3.722029 0.000000 1.433770 4.226807 3.091581 2.628636 3.552491 4.009396 5.086331 5.379131 1.515970 3.729832 0.000000 4.653945 4.574166 3.067875 3.902274 5.036702 2.546662 5.310100 5.317502 3.992950 1.511921 3.398833 0.000000 2.410441 5.035414 3.607655 3.431309 4.685591 3.950384 5.979643 5.997465 2.536497 3.096161 1.539507 2.551879 0.000000 2.796539 4.430756 3.853702 2.412511 3.240535 4.788164 5.639453 5.123022 1.345510 4.776369 2.513648 5.172557 3.398218 0.000000 3.560532 5.003651 3.482329 3.944832 5.088798 3.483917 5.734995 5.969159 3.539487 2.524692 2.531542 1.346788 1.503935 4.649213 0.000000 5.892145 5.322439 3.995546 5.143087 6.066749 3.272311 5.740764 6.014484 5.390313 2.553506 4.707933 1.505503 3.915580 6.624418 2.476819 0.000000 4.040912 2.190160 1.097608 2.256418 2.618079 2.174300 2.729150 3.469814 2.874594 2.857447 2.770140 2.807961 3.346254 4.187688 3.016628 3.590926 0.000000 4.541665 2.610496 2.216033 1.100879 2.224553 2.765844 4.108933 2.792069 2.135748 3.304164 3.429945 4.304271 3.949494 2.602302 4.509334 5.568063 3.141664 0.000000 5.107779 2.249021 3.102233 2.252911 1.094648 4.307232 3.163542 2.717040 3.163862 5.320536 4.368157 6.009895 5.521945 3.424352 6.065477 7.080216 3.700113 2.510560 0.000000 4.028135 2.232061 2.661344 2.242135 1.097934 4.170073 2.680398 3.493033 2.730575 5.050830 3.371980 5.291115 4.714882 3.427647 5.134056 6.268677 2.698437 3.135515 1.775028 0.000000 6.174523 2.907184 2.159101 3.563927 4.121454 1.096563 3.470807 3.173337 4.609838 2.170084 4.761053 2.815523 4.683959 5.787629 3.916466 3.008182 2.477912 3.776248 4.957808 4.682650 0.000000 6.114651 2.786138 2.187925 2.885560 3.704940 1.094335 3.945895 2.490108 4.073669 2.111761 4.712808 3.445599 4.664704 4.970032 4.386759 4.170789 3.093428 2.584191 4.272570 4.576212 1.757868 0.000000 6.852028 2.165217 3.018562 4.179288 3.490609 3.525893 1.095527 2.741156 5.391555 4.937836 5.712641 5.278254 6.395956 6.467166 5.908870 5.441974 3.069532 4.699357 4.131351 3.714979 3.089760 3.889051 0.000000 6.800477 2.171235 3.566190 4.119876 2.869908 4.520481 1.095660 2.735662 5.285372 5.938238 5.874006 6.373662 6.889176 6.102925 6.761992 6.832154 3.746273 4.635807 3.141504 2.976323 4.445981 4.713202 1.772800 0.000000 5.607466 2.171577 2.851743 3.681899 2.751439 3.984185 1.095675 3.444972 4.545581 5.162186 4.705929 5.211601 5.694991 5.598117 5.434975 5.614521 2.519422 4.518624 3.526008 2.459685 3.875247 4.572070 1.763595 1.767437 0.000000 6.498730 2.199921 2.793155 2.722942 2.784827 2.905435 3.462382 1.094695 4.160950 4.101396 5.299797 5.308641 5.798196 4.685530 5.936214 6.175685 3.850403 2.193938 2.788696 3.859624 3.479217 2.230235 3.777600 3.740300 4.331726 0.000000 7.236207 2.156817 3.504397 3.649997 2.887748 3.970525 2.698113 1.097242 5.090866 5.396644 6.143497 6.377639 6.914499 5.644696 6.966749 7.057806 4.317437 3.520201 2.699493 3.739455 4.198535 3.560616 3.055205 2.494839 3.714661 1.748268 0.000000 7.280657 2.170972 2.952520 3.698933 3.504073 2.783702 2.754294 1.096170 5.183656 4.259525 5.985402 5.287549 6.414399 6.008182 6.145344 5.741090 3.768155 3.565117 3.793144 4.361763 2.743794 2.336311 2.563064 3.112067 3.765956 1.772481 1.757464 0.000000 6.138565 4.721421 3.476773 4.213191 5.435494 2.154101 5.705392 4.830798 4.748323 1.097822 4.783998 2.132490 3.982954 5.711093 3.295187 2.681533 3.846533 4.085178 6.193295 6.065122 2.492002 2.389900 5.526104 6.665444 6.008795 4.564579 5.920826 4.585020 0.000000 4.700822 4.163892 2.801376 2.937903 4.395943 2.153991 5.398388 4.480409 3.181228 1.094396 3.397381 2.165768 2.717868 4.026574 2.695638 3.467020 3.269643 2.800720 5.098564 5.001385 3.064679 2.418237 5.561174 6.297127 5.612564 4.046511 5.525631 4.643630 1.737684 0.000000 2.009887 3.838385 2.790203 2.786924 3.357994 3.857013 4.412771 5.170300 2.155626 3.825014 1.094426 3.304266 2.190136 3.319648 2.557527 4.379773 2.129143 3.778580 4.316155 2.983690 4.402270 4.708350 5.000016 5.244627 3.873986 5.314870 5.909892 5.703785 4.901658 3.796921 0.000000 3.071295 5.155430 3.747456 3.361389 4.811058 3.852215 6.302923 5.874729 2.565962 2.851714 2.195619 2.784986 1.095768 3.185429 2.152400 4.244154 3.798916 3.569129 5.521307 5.059255 4.727738 4.344164 6.708153 7.176275 6.195703 5.484811 6.810557 6.294401 3.610830 2.135563 3.021556 0.000000 2.393552 6.077563 4.679071 4.429396 5.622444 5.026427 6.960896 7.078353 3.329977 4.067950 2.175194 3.340795 1.098518 3.941892 2.104183 4.540417 4.327282 4.939177 6.423078 5.535888 5.716542 5.741115 7.395787 7.857022 6.582733 6.865981 7.973714 7.511040 4.851001 3.666054 2.833557 1.734679 0.000000 2.517708 5.444477 4.778944 3.431341 4.219287 5.685666 6.578849 6.200760 2.128215 5.476675 2.762768 5.687069 3.530860 1.084620 4.947914 7.150988 4.965625 3.653540 4.397683 4.230277 6.675720 5.931968 7.418009 7.048964 6.424805 5.764465 6.715718 7.074574 6.396656 4.678007 3.684320 3.368404 3.770614 0.000000 3.861900 4.447105 4.161400 2.602787 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1.17439 0.81402 0.74694 0.51339 0.85196 0.89300 0.86331 0.23082 0.08472 0.24758 1.17418 0.81428 0.72597 0.72097 0.92803 0.89751 0.91989 0.24730 0.18808 0.22760 0.51989 0.21813 0.51786 0.22157 0.52055 0.24458 0.51612 0.25733 0.52000 0.26313 0.52259 0.23840 0.51592 0.27268 0.51458 0.26899 0.51692 0.26805 0.51869 0.24878 0.51477 0.26638 0.51548 0.25999 0.51762 0.28842 0.52055 0.25633 0.52610 0.26872 0.51675 0.25700 0.51109 0.24635 0.51501 0.22917 0.51916 0.25470 0.52254 0.24372 0.49901 0.16358 0.51379 0.26182 0.51483 0.25346 0.51477 0.26086 -2.1933 -1.3220 -0.2534 2.5734 -104.6678 -100.0399 -96.8647 -5.1634 -0.7499 -1.5729 -4.1437 0.4842 3.6594 -5.1634 -0.7499 -1.5729 1.1100 5.9613 -0.7215 -6.2324 -8.8662 4.9130 5.9842 10.5940 -4.2528 4.0423 -2563.9537 -1967.4440 -589.1247 -45.1678 -3.9280 -21.9495 -39.1218 -14.7632 -29.9356 -806.2927 -533.4636 -406.1207 24.6125 1.4772 -11.2781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,14,7,8,10,15,6,13,5,12,9,4,3,11,2,1/E:(3,4)/CRV:2.3,6.3,10.3,11.3/rA:40OCCCCCCCC3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s3;s2;s2;s4;s6;s1s9;s10;s11;s9;s12s13;s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s13;s13;s14;s14;s15;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.479531 0.000000 4.609526 1.584334 0.000000 3.823639 2.212735 1.571948 0.000000 4.465383 1.578057 2.173945 1.578968 0.000000 5.556710 2.735236 1.531647 2.675983 3.592243 0.000000 6.153901 1.537496 2.643561 3.552606 2.648183 3.669875 0.000000 6.738920 1.544036 2.619350 3.054364 2.585905 3.132125 2.532882 0.000000 2.489579 3.610066 2.705187 1.514773 2.680935 3.611538 4.748919 4.568368 0.000000 5.158544 4.070154 2.562295 3.319128 4.582987 1.564916 4.940841 4.643949 3.617648 0.000000 1.481112 4.232891 3.187180 2.630809 3.486780 4.087196 4.981072 5.488406 1.534932 3.774146 0.000000 4.803172 4.535797 3.049986 3.945042 5.008349 2.561921 5.029845 5.464449 3.971821 1.523479 3.510166 0.000000 2.411757 5.062520 3.675943 3.547983 4.692538 4.023455 5.774363 6.225371 2.593735 3.137712 1.570239 2.591000 0.000000 2.848553 4.690251 3.892626 2.504540 3.603168 4.595369 5.950117 5.391990 1.362973 4.467684 2.509498 5.000740 3.347404 0.000000 3.703811 4.895723 3.455244 3.972838 4.991954 3.502571 5.350090 6.059710 3.551876 2.546248 2.627611 1.366042 1.520036 4.558621 0.000000 6.121763 5.200549 3.946150 5.157772 5.992613 3.268746 5.342248 6.044411 5.392344 2.575248 4.862001 1.519830 3.967178 6.486787 2.511193 0.000000 4.164434 2.182997 1.107745 2.196229 2.614059 2.153535 2.668853 3.509489 2.851206 2.725277 2.758304 2.606882 3.175979 4.185345 2.760914 3.433602 0.000000 4.614082 2.660313 2.197850 1.107503 2.192860 2.814494 4.169129 2.917185 2.135980 3.522325 3.511770 4.499210 4.257143 2.595232 4.715640 5.705510 3.092313 0.000000 5.084414 2.309675 3.141449 2.295252 1.103572 4.419381 3.335341 2.759797 3.284623 5.463478 4.299528 6.031464 5.585875 3.863770 6.020732 7.043319 3.704615 2.485642 0.000000 3.991297 2.234066 2.696245 2.237132 1.106242 4.222632 2.739163 3.506873 2.846465 5.037670 3.205880 5.146068 4.556953 3.859688 4.886101 6.095771 2.680164 3.102517 1.801005 0.000000 6.381798 2.999231 2.174333 3.592657 4.200591 1.109450 3.521196 3.295826 4.600436 2.198653 4.900995 2.825955 4.766227 5.663095 3.939075 2.980760 2.543552 3.791843 5.045365 4.755924 0.000000 6.149407 3.030716 2.181505 2.882563 3.822915 1.107766 4.188315 2.900527 3.932182 2.188470 4.736341 3.503116 4.751340 4.667774 4.437242 4.218711 3.081009 2.578161 4.423029 4.664694 1.778132 0.000000 6.905266 2.195261 3.000163 4.226183 3.592542 3.592664 1.107554 2.800893 5.457065 4.891336 5.633075 4.961167 6.181748 6.685225 5.507157 4.979524 3.019448 4.747775 4.293890 3.781592 3.114568 4.130083 0.000000 6.822570 2.195636 3.591351 4.231787 3.006124 4.649907 1.107358 2.787085 5.448197 5.984658 5.773710 6.128297 6.720357 6.553350 6.398551 6.439400 3.701323 4.752976 3.371176 3.051230 4.510415 5.023200 1.786329 0.000000 5.575263 2.194935 2.844405 3.695839 2.856316 4.008421 1.106200 3.504970 4.601690 5.014844 4.506694 4.791670 5.313997 5.881334 4.877619 5.104945 2.435071 4.536795 3.690461 2.530336 3.914356 4.729633 1.788641 1.788845 0.000000 6.653960 2.211976 2.823333 2.840517 2.763002 3.144082 3.510187 1.105578 4.289675 4.519621 5.444309 5.571926 6.147928 4.878336 6.163605 6.331308 3.874676 2.313516 2.751312 3.836879 3.577268 2.594014 3.828325 3.804392 4.374556 0.000000 7.358694 2.190178 3.567068 3.812209 2.943834 4.227233 2.770904 1.106749 5.285851 5.734688 6.218993 6.490564 7.113567 6.041409 7.006887 7.036487 4.349145 3.683008 2.788023 3.758578 4.328720 3.992425 3.137725 2.565185 3.789125 1.785508 0.000000 7.445028 2.199774 2.975637 3.800081 3.544369 3.018331 2.803677 1.106573 5.292404 4.577427 6.097556 5.411834 6.614898 6.173693 6.216903 5.746489 3.803155 3.654913 3.848547 4.386933 2.846186 2.758846 2.616476 3.156597 3.824495 1.786666 1.787452 0.000000 6.167112 4.901554 3.505437 4.292976 5.552795 2.186475 5.741652 5.233325 4.627294 1.108875 4.830190 2.166937 4.031544 5.334491 3.344761 2.732747 3.745991 4.309816 6.375534 6.084162 2.511097 2.481999 5.532005 6.774104 5.908500 5.048879 6.339462 4.980492 0.000000 4.586632 4.331207 2.811980 3.001460 4.481227 2.182357 5.415373 4.896257 2.974517 1.105642 3.321104 2.176165 2.716604 3.581279 2.696272 3.502745 3.080438 3.084330 5.261014 4.959516 3.097387 2.495774 5.558861 6.398719 5.469711 4.568660 5.956268 5.033194 1.781984 0.000000 2.119205 3.738512 2.901008 2.719302 3.145023 4.012969 4.189865 5.162715 2.178644 3.964235 1.111535 3.493447 2.200716 3.376445 2.673500 4.621257 2.198110 3.777409 4.079899 2.630979 4.638133 4.804350 4.857072 4.974263 3.561638 5.341507 5.823909 5.741035 5.059194 3.804780 0.000000 2.932014 5.377785 3.918972 3.613991 4.994445 4.001803 6.309901 6.332035 2.612939 2.937063 2.185447 2.842650 1.104691 3.009227 2.181592 4.306431 3.708469 4.054586 5.783361 5.068575 4.870490 4.519953 6.689618 7.253928 6.011488 6.070359 7.270591 6.707332 3.680871 2.199487 3.051080 0.000000 2.288599 6.028474 4.713977 4.518432 5.549558 5.108324 6.629201 7.259571 3.392828 4.155536 2.136951 3.410874 1.105233 3.950529 2.142222 4.617214 4.108033 5.254423 6.412106 5.258902 5.798439 5.853668 7.065347 7.543049 6.044373 7.203428 8.107051 7.675133 4.967400 3.736401 2.719817 1.776284 0.000000 2.541904 5.685392 4.810797 3.515754 4.557239 5.468695 6.859043 6.468679 2.150946 5.102099 2.731939 5.455917 3.390952 1.095761 4.803754 6.966422 4.941290 3.682516 4.823319 4.639827 6.527489 5.610247 7.603486 7.475625 6.670673 5.973220 7.112031 7.238162 5.934751 4.153517 3.736199 3.012583 3.702223 0.000000 3.920685 4.808410 4.201709 2.731395 3.743103 4.795133 6.202809 5.204711 2.145607 4.852538 3.522492 5.648046 4.315161 1.096349 5.410197 7.101022 4.735602 2.378442 3.744623 4.235259 5.879038 4.613884 6.927863 6.713718 6.315397 4.510400 5.788474 6.016576 5.610108 3.954584 4.289052 3.852917 4.991079 1.871319 0.000000 4.047832 5.544758 4.244604 4.848785 5.667711 4.384199 5.734721 6.811817 4.401933 3.521828 3.223347 2.111176 2.222256 5.434638 1.100753 2.670701 3.362148 5.686775 6.727416 5.385597 4.636675 5.390911 5.849336 6.761303 5.095941 7.037963 7.704298 6.937583 4.223524 3.784018 3.044067 3.058410 2.370744 5.581867 6.354454 0.000000 0.991672 5.420696 4.799026 3.792106 4.189326 5.907458 6.122410 6.628114 2.543070 5.726259 2.023760 5.524458 3.276046 2.719505 4.528745 6.850643 4.474532 4.534011 4.629797 3.668531 6.759112 6.405983 6.987089 6.653096 5.591854 6.522187 7.124588 7.445754 6.764160 5.126530 2.492582 3.700102 3.273498 2.463064 3.675688 4.912009 0.000000 6.906034 6.023700 4.730859 5.891312 6.853889 3.764068 6.263453 6.688586 6.104136 2.871195 5.670731 2.175301 4.606357 7.075473 3.241052 1.108320 4.382281 6.291315 7.864640 7.055877 3.450994 4.532474 5.822660 7.354382 6.126521 6.876881 7.720798 6.289218 2.588281 3.771762 5.571911 4.735920 5.220245 7.523775 7.624317 3.447680 7.671825 0.000000 6.186475 5.798085 4.621438 5.786858 6.504285 4.208783 5.732968 6.802159 5.877020 3.528846 5.078880 2.185698 4.153152 7.010664 2.635508 1.104025 3.890439 6.468820 7.592434 6.427491 3.916362 5.221992 5.399632 6.803582 5.302481 7.175643 7.733774 6.554803 3.780801 4.340414 4.728860 4.687768 4.578990 7.388703 7.737383 2.319267 6.964011 1.789783 0.000000 6.605625 4.678830 3.669562 5.089775 5.711637 2.978217 4.654585 5.415058 5.619223 2.838909 5.254499 2.185226 4.641124 6.792686 3.255202 1.107884 3.250553 5.609623 6.737297 5.873866 2.352622 3.915375 4.123636 5.719348 4.542156 5.834218 6.357219 4.989233 2.997508 3.894528 4.859363 5.010801 5.395505 7.408999 7.313802 3.452078 7.226149 1.775709 1.788996 0.000000 0.5769483 0.4760743 0.3256881 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= 206 206 206 206 206 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 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= 9850 LenP2D= 32664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.07D-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= 206 206 206 206 206 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -659.799418470469 -659.930923336122 -0.131504865653 -660.210870012539 -0.279946676417 -660.215184854492 -0.004314841953 -660.219034271199 -0.003849416707 -660.219230044708 -0.000195773509 -660.219254980925 -0.000024936217 -660.219258739428 -0.000003758503 -660.219467774031 -0.000209034603 -660.219468162319 -0.000000388288 -660.219468034756 0.000000127563 -660.219468289544 -0.000000254788 -660.219468292800 -0.000000003256 -660.219468292956 -0.000000000155 -660.219468293006 -0.000000000050 -660.219468293031 -0.000000000025 -660.219468293 16 6.577249529623e+02 -3.925170984476e+03 1.412052167841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953610. IVT= 151334 IEndB= 151334 NGot= 2818572288 MDV= 2582183239 LenX= 2582183239 LenY= 2582139534 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. -8.62899980e-01 -5.20098462e-01 -9.97100521e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029986454 0.015828246 -0.000848592 -0.010882349 0.004506781 -0.025304056 -0.012848341 -0.019381739 0.022005252 0.020975219 -0.000976405 -0.020358707 -0.014957885 0.010547990 0.020781965 0.010278874 0.002168298 -0.002658092 0.002431695 -0.009623644 -0.005602820 -0.012292031 0.000677503 0.007505540 -0.007112417 -0.005154747 0.009293787 0.010114378 -0.004901950 0.001540221 -0.007795532 0.003513038 0.005293271 -0.002279597 -0.007458980 0.004098810 0.008929221 -0.007799639 0.002066665 0.010737410 0.013748371 0.002399382 0.005941458 0.006568391 -0.001560571 0.001527440 0.001629683 -0.001796922 0.004222303 0.003720501 -0.001573534 -0.003277071 -0.001128089 -0.000315269 -0.004801676 0.006217823 0.001914945 0.004722036 -0.002043936 -0.003414719 -0.001678178 -0.006845476 -0.004070125 -0.007090531 0.002232791 0.002998003 -0.002704364 -0.008397912 -0.002079082 -0.006621049 0.002563080 -0.000122532 0.004154867 0.002356964 -0.005226698 0.003635917 0.001388967 0.005338218 -0.006225633 0.002845365 -0.002501161 0.000603655 -0.006257160 0.000430702 0.000319885 -0.007511096 0.003936044 0.001134161 0.008437373 0.001981604 -0.006020945 -0.015329952 -0.002636414 -0.005440064 0.001647881 0.004956546 0.000819537 0.008321131 -0.004829655 0.004953493 0.006050614 -0.002102886 -0.005334931 0.000095005 0.005343481 0.003870409 -0.002279011 -0.006612747 -0.008720908 0.012120763 -0.006518313 -0.000019135 -0.007310996 0.004644916 0.003900918 0.001094669 -0.004315203 -0.007156689 -0.005880493 -0.002081255 0.029986454 0.008101065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.242400619515 -660.242430347387 -0.000029727873 -660.242430153928 0.000000193459 -660.242430440541 -0.000000286613 -660.242430456772 -0.000000016230 -660.242430459519 -0.000000002747 -660.242430459664 -0.000000000145 -660.242430459674 -0.000000000010 -660.242430460 8 6.566784672910e+02 -3.894414987028e+03 1.397286995899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953610. IVT= 151334 IEndB= 151334 NGot= 2818572288 MDV= 2582183239 LenX= 2582183239 LenY= 2582139534 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750352 -9.949021 -9.908620 -9.908581 -9.902059 -9.901671 -9.892064 -9.891912 -9.891765 -9.890580 -9.888769 -9.887010 -9.885230 -9.883930 -9.881716 -9.879635 -0.917962 -0.783415 -0.738121 -0.717906 -0.685060 -0.661113 -0.653284 -0.614699 -0.605815 -0.592629 -0.563205 -0.543038 -0.529490 -0.480695 -0.466448 -0.456006 -0.433879 -0.429126 -0.418078 -0.398379 -0.392440 -0.383546 -0.378441 -0.370609 -0.359724 -0.355287 -0.350241 -0.345792 -0.338363 -0.334536 -0.329765 -0.318282 -0.315033 -0.310760 -0.302037 -0.296532 -0.293021 -0.276587 -0.269905 -0.261765 -0.247840 -0.246053 -0.220473 -0.205559 -0.196454 -0.032358 -0.008883 0.053199 0.069485 0.079142 0.090452 0.094120 0.103308 0.109011 0.110787 0.118935 0.119411 0.124734 0.127020 0.130733 0.135245 0.138942 0.144165 0.153112 0.153625 0.159076 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22.444614 22.527209 22.583460 22.604578 22.629026 22.643516 22.654128 22.663158 22.675570 22.689177 22.706335 22.727954 22.756809 22.769342 41.538021 29.118107 15.959832 15.955333 15.959795 15.956908 15.956861 15.956861 15.957199 15.957089 15.957005 15.956461 15.956092 15.956169 15.955046 15.956388 15.956314 2.508792 1.318740 1.419246 1.555908 1.427654 1.434137 1.427797 1.325356 1.490481 1.463197 1.424239 1.435323 1.360522 1.466842 1.251553 1.209711 1.063083 1.364762 1.005944 1.076246 1.006126 1.063127 1.178175 1.060873 1.052943 1.123685 1.232870 1.226353 1.154331 1.043794 1.204460 1.189353 1.108810 1.198602 1.302533 1.333472 1.245961 1.546637 1.377760 1.601861 1.482617 1.407420 1.703461 1.659258 1.333762 1.404363 1.463271 1.371762 1.090012 1.084251 1.147836 1.232727 1.081416 1.173271 1.095015 1.232799 1.298156 1.048294 1.198194 1.195269 1.267052 1.049784 1.221681 1.255257 1.310014 1.066429 1.142429 1.081595 1.308717 1.115116 1.087491 1.268043 1.103079 1.239450 1.228941 1.241993 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57.392507 57.388496 57.400595 57.393380 57.378546 105.847555 6.566784672910D+02 PT2551.700S Wed Aug 9 20:17:51 2017 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.437483 0.418204 -0.181061 -0.368570 -0.603507 -0.521563 -0.785761 -0.807501 0.529709 -0.536323 -0.206251 0.477889 -0.496718 -0.800411 -0.420137 -0.843792 0.261978 0.260571 0.234871 0.226549 0.216871 0.239012 0.211405 0.216424 0.215028 0.232530 0.218850 0.224533 0.193959 0.223114 0.205187 0.226250 0.242561 0.255824 0.226138 0.233742 0.337405 0.224391 0.231710 0.224373 0.00000 -9.90167 -9.89206 -9.89191 -9.89176 -9.89058 -9.88877 -9.88701 -9.88523 -9.88393 -9.88172 -9.87963 -0.91796 -0.78342 -0.73812 -0.71791 -0.68506 -0.66111 -0.65328 -0.61470 -0.60581 -0.59263 -0.56320 -0.54304 -0.52949 -0.48069 -0.46645 -0.45601 -0.43388 -0.42913 -0.41808 -0.39838 -0.39244 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75035 -9.94902 -9.90862 -9.90858 -9.90206 -9.90167 -9.89206 -9.89191 -9.89176 -9.89058 -9.88877 -9.88701 -9.88523 -9.88393 -9.88172 -9.87963 -0.91796 -0.78342 -0.73812 -0.71791 -0.68506 -0.66111 -0.65328 -0.61470 -0.60581 -0.59263 -0.56320 -0.54304 -0.52949 -0.48069 -0.46645 -0.45601 -0.43388 -0.42913 -0.41808 -0.39838 -0.39244 -0.38355 -0.37844 -0.37061 -0.35972 -0.35529 -0.35024 -0.34579 -0.33836 -0.33454 -0.32977 -0.31828 -0.31503 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-0.02193 -0.05299 0.00661 -0.01904 0.05285 0.06129 -0.11172 0.02235 -0.03789 -0.00564 -0.01265 0.03000 0.02979 0.03555 -0.00095 -0.00773 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.85942 0.94699 0.91951 1.12918 0.97092 1.33031 0.40352 0.23452 0.53462 1.17441 0.81397 0.72540 0.50022 0.85191 0.83855 0.85939 -0.09078 -0.00377 -0.05788 1.17436 0.81394 0.71881 0.64960 0.86993 0.84095 0.89348 0.01287 0.05692 0.13002 1.17433 0.81397 0.72003 0.65851 0.85458 0.86209 0.90141 0.12419 0.11030 0.11264 1.17437 0.81412 0.72627 0.66661 0.86927 0.87218 0.89037 0.23608 0.15525 0.18447 1.17431 0.81415 0.72433 0.65541 0.85394 0.89781 0.90202 0.09702 0.18799 0.19290 1.17427 0.81425 0.72645 0.70934 0.91584 0.91013 0.87980 0.24527 0.22781 0.16933 1.17425 0.81426 0.72455 0.71046 0.89305 0.91571 0.89775 0.19227 0.23008 0.20247 1.17449 0.81388 0.76159 0.37678 0.85373 0.84316 0.85249 -0.14365 0.06134 -0.12015 1.17427 0.81413 0.71882 0.71152 0.85245 0.93325 0.88451 0.10008 0.19928 0.14221 1.17449 0.81393 0.74090 0.64288 0.86308 0.75428 0.91088 0.11114 0.00794 0.17296 1.17448 0.81401 0.75737 0.37213 0.80031 0.89503 0.84836 0.08549 -0.08917 -0.12207 1.17428 0.81412 0.72659 0.66320 0.87261 0.86855 0.93115 0.14668 0.09846 0.19986 1.17438 0.81418 0.74344 0.66525 0.89670 0.86448 0.86739 0.32282 0.22932 0.22001 1.17443 0.81407 0.74616 0.53049 0.82272 0.88363 0.88013 0.24139 0.07431 0.21502 1.17422 0.81431 0.72377 0.73424 0.92063 0.88683 0.91671 0.24365 0.18117 0.23795 0.51626 0.23233 0.51624 0.25731 0.51616 0.24613 0.51358 0.27052 0.51380 0.28688 0.51493 0.27023 0.51014 0.28050 0.50997 0.27626 0.51196 0.27348 0.51351 0.26422 0.51037 0.27761 0.51126 0.27558 0.51239 0.29250 0.51463 0.26005 0.51764 0.28358 0.51294 0.25940 0.50872 0.24960 0.51007 0.24428 0.51367 0.26057 0.51715 0.26204 0.48779 0.17571 0.50814 0.26812 0.51112 0.26055 0.50978 0.26647 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.461365 0.388562 -0.160891 -0.332055 -0.588979 -0.499885 -0.772482 -0.754840 0.526346 -0.530536 -0.192491 0.464059 -0.495495 -0.797972 -0.382349 -0.833475 0.251407 0.226452 0.237706 0.215904 0.199330 0.214838 0.209362 0.213768 0.214566 0.222265 0.212013 0.213162 0.195116 0.225317 0.198787 0.227659 0.241677 0.245644 0.225757 0.220808 0.336500 0.223731 0.228328 0.223749 0.00000 -8.61413704e-01 -4.37932648e-01 1.45586047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1895 -1.1131 0.3700 2.4839 -104.9905 -97.6489 -98.8756 -4.9292 0.5415 0.9554 -4.4855 2.8561 1.6294 -4.9292 0.5415 0.9554 0.3436 13.1779 4.6433 -2.2981 -8.7661 2.7959 5.4526 4.5418 2.6873 7.0523 -2544.2913 -1925.7116 -688.5265 -84.2442 0.6533 -58.4138 -50.6458 -19.0860 -28.1286 -800.7725 -537.4620 -441.8554 18.2316 15.0758 -36.9424 0 -660.2424305 8.351E-9 3.877E-5 -3.3348728,2.1234236,1.2114492,-3.6647609,0.4026291,0.7103218 C01[X(C15H24O1)] -0.8614137 -0.4379326 0.145586 @ 0.000109173 0.000096472 -0.000041425 -0.000018678 0.000033188 0.000057958 -0.000057444 0.000036514 -0.000075829 0.000042468 -0.000147816 -0.000069664 0.000043425 0.000014179 -0.000042348 0.000090672 0.000000065 0.000036747 0.000054287 -0.000017121 -0.000030900 -0.000116357 -0.000035201 0.000048361 -0.000007835 0.000089627 0.000086510 -0.000026574 0.000028517 -0.000005990 -0.000099559 -0.000115835 0.000049369 -0.000019093 -0.000053007 -0.000003511 0.000056404 -0.000055886 -0.000043252 -0.000008049 0.000010194 0.000027933 -0.000004637 0.000051247 0.000016085 0.000033402 0.000034539 -0.000009989 0.000037464 -0.000030916 -0.000003634 -0.000021869 -0.000011079 0.000037466 0.000001858 -0.000009164 -0.000000489 -0.000018652 0.000015644 -0.000009704 -0.000005777 0.000003259 0.000012446 -0.000016172 -0.000010053 0.000027968 -0.000014818 -0.000001360 0.000012089 0.000003502 0.000003095 -0.000012862 0.000002858 0.000003307 0.000006659 0.000034653 0.000009483 -0.000009753 0.000024301 0.000001685 -0.000007636 0.000014516 0.000010126 -0.000011259 -0.000000916 0.000002812 -0.000002778 -0.000012467 0.000016077 -0.000020094 0.000001319 -0.000007797 -0.000000485 -0.000015128 0.000019562 0.000011772 -0.000034694 0.000018753 -0.000006413 -0.000007194 0.000007028 -0.000040099 -0.000007822 -0.000010445 -0.000013663 0.000019857 -0.000011424 0.000010105 -0.000028379 0.000030694 0.000000775 -0.000017935 -0.000015786 0.000009287 0.000000771 0.000007072 0.000014278 -0.000010879 -0.000010250 -0.000004035 196.15989999999994 AuxInfo=1/0/N:16,14,7,8,10,15,6,13,5,12,9,4,3,11,2,1/E:(3,4)/CRV:2.3,6.3,10.3,11.3/rA:40OCCCCCCCC3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s3;s2;s2;s4;s6;s1s9;s10;s11;s9;s12s13;s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s13;s13;s14;s14;s15;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000110754 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,14,7,8,10,15,6,13,5,12,9,4,3,11,2,1/E:(3,4)/CRV:2.3,6.3,10.3,11.3/rA:40OCCCCCCCC3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s3;s2;s2;s4;s6;s1s9;s10;s11;s9;s12s13;s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s13;s13;s14;s14;s15;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22134.inp" -scrdir="/scratch/" chk=000110754-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 000110754 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000274 0.000091 0.055546 0.017837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.177997e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1180.2070847865 208 480 208 61 61 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 0 196.15989999999994 AuxInfo=1/0/N:16,14,7,8,10,15,6,13,5,12,9,4,3,11,2,1/E:(3,4)/CRV:2.3,6.3,10.3,11.3/rA:40OCCCCCCCC3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s3;s2;s2;s4;s6;s1s9;s10;s11;s9;s12s13;s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s13;s13;s14;s14;s15;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.479532 0.000000 4.609525 1.584335 0.000000 3.823638 2.212735 1.571948 0.000000 4.465382 1.578058 2.173945 1.578967 0.000000 5.556710 2.735236 1.531647 2.675984 3.592242 0.000000 6.153901 1.537495 2.643561 3.552606 2.648183 3.669875 0.000000 6.738921 1.544036 2.619351 3.054365 2.585906 3.132125 2.532881 0.000000 2.489580 3.610066 2.705187 1.514773 2.680934 3.611538 4.748919 4.568368 0.000000 5.158544 4.070154 2.562294 3.319128 4.582986 1.564916 4.940841 4.643949 3.617647 0.000000 1.481111 4.232891 3.187180 2.630809 3.486779 4.087197 4.981072 5.488407 1.534933 3.774146 0.000000 4.803172 4.535798 3.049986 3.945043 5.008349 2.561921 5.029845 5.464449 3.971821 1.523480 3.510166 0.000000 2.411756 5.062520 3.675943 3.547983 4.692538 4.023455 5.774363 6.225372 2.593735 3.137711 1.570239 2.591000 0.000000 2.848553 4.690252 3.892626 2.504541 3.603168 4.595369 5.950117 5.391990 1.362974 4.467684 2.509498 5.000741 3.347404 0.000000 3.703811 4.895723 3.455243 3.972838 4.991953 3.502571 5.350090 6.059710 3.551876 2.546248 2.627611 1.366042 1.520037 4.558622 0.000000 6.121763 5.200550 3.946150 5.157772 5.992612 3.268746 5.342249 6.044411 5.392344 2.575248 4.862001 1.519829 3.967178 6.486787 2.511193 0.000000 4.164433 2.182997 1.107745 2.196229 2.614058 2.153535 2.668853 3.509490 2.851206 2.725276 2.758304 2.606882 3.175978 4.185345 2.760914 3.433602 0.000000 4.614082 2.660313 2.197850 1.107503 2.192860 2.814494 4.169128 2.917185 2.135979 3.522324 3.511770 4.499210 4.257143 2.595232 4.715640 5.705509 3.092313 0.000000 5.084414 2.309675 3.141450 2.295251 1.103573 4.419381 3.335341 2.759798 3.284622 5.463477 4.299528 6.031464 5.585874 3.863770 6.020732 7.043319 3.704615 2.485642 0.000000 3.991297 2.234067 2.696245 2.237131 1.106241 4.222632 2.739163 3.506873 2.846465 5.037670 3.205880 5.146068 4.556953 3.859689 4.886101 6.095771 2.680164 3.102518 1.801005 0.000000 6.381798 2.999231 2.174334 3.592658 4.200591 1.109450 3.521196 3.295826 4.600435 2.198653 4.900995 2.825954 4.766227 5.663095 3.939075 2.980760 2.543553 3.791843 5.045365 4.755924 0.000000 6.149407 3.030716 2.181505 2.882564 3.822915 1.107766 4.188314 2.900527 3.932182 2.188470 4.736342 3.503116 4.751341 4.667774 4.437242 4.218711 3.081010 2.578161 4.423029 4.664694 1.778132 0.000000 6.905265 2.195260 3.000163 4.226183 3.592541 3.592664 1.107554 2.800893 5.457065 4.891336 5.633075 4.961166 6.181748 6.685225 5.507157 4.979524 3.019448 4.747775 4.293890 3.781592 3.114568 4.130082 0.000000 6.822570 2.195636 3.591351 4.231787 3.006124 4.649906 1.107358 2.787085 5.448196 5.984657 5.773710 6.128296 6.720357 6.553350 6.398551 6.439400 3.701323 4.752976 3.371177 3.051230 4.510414 5.023199 1.786329 0.000000 5.575262 2.194935 2.844405 3.695839 2.856315 4.008420 1.106200 3.504971 4.601689 5.014844 4.506694 4.791670 5.313997 5.881334 4.877619 5.104945 2.435071 4.536795 3.690461 2.530335 3.914356 4.729632 1.788642 1.788845 0.000000 6.653961 2.211976 2.823334 2.840518 2.763003 3.144082 3.510187 1.105578 4.289675 4.519620 5.444309 5.571927 6.147929 4.878336 6.163605 6.331308 3.874677 2.313516 2.751313 3.836880 3.577269 2.594014 3.828325 3.804392 4.374556 0.000000 7.358694 2.190177 3.567068 3.812209 2.943834 4.227233 2.770903 1.106748 5.285850 5.734688 6.218993 6.490564 7.113567 6.041409 7.006887 7.036487 4.349145 3.683008 2.788023 3.758577 4.328720 3.992425 3.137725 2.565184 3.789125 1.785508 0.000000 7.445028 2.199774 2.975638 3.800082 3.544369 3.018331 2.803677 1.106572 5.292403 4.577427 6.097557 5.411835 6.614899 6.173694 6.216904 5.746490 3.803155 3.654913 3.848547 4.386934 2.846187 2.758847 2.616476 3.156596 3.824495 1.786666 1.787452 0.000000 6.167112 4.901555 3.505437 4.292977 5.552795 2.186476 5.741652 5.233326 4.627294 1.108875 4.830191 2.166938 4.031545 5.334491 3.344762 2.732746 3.745992 4.309817 6.375535 6.084162 2.511097 2.481999 5.532005 6.774104 5.908501 5.048879 6.339463 4.980493 0.000000 4.586632 4.331208 2.811980 3.001460 4.481227 2.182358 5.415374 4.896258 2.974516 1.105642 3.321104 2.176166 2.716604 3.581279 2.696272 3.502745 3.080438 3.084330 5.261014 4.959516 3.097387 2.495774 5.558861 6.398718 5.469711 4.568660 5.956268 5.033194 1.781985 0.000000 2.119205 3.738512 2.901008 2.719302 3.145023 4.012969 4.189866 5.162715 2.178645 3.964234 1.111535 3.493447 2.200716 3.376445 2.673499 4.621256 2.198109 3.777410 4.079899 2.630980 4.638133 4.804350 4.857072 4.974263 3.561638 5.341508 5.823908 5.741035 5.059195 3.804780 0.000000 2.932014 5.377786 3.918972 3.613992 4.994445 4.001803 6.309902 6.332036 2.612939 2.937063 2.185447 2.842651 1.104691 3.009228 2.181593 4.306431 3.708468 4.054587 5.783361 5.068575 4.870490 4.519954 6.689618 7.253928 6.011488 6.070360 7.270591 6.707333 3.680871 2.199487 3.051080 0.000000 2.288599 6.028475 4.713977 4.518432 5.549558 5.108324 6.629202 7.259572 3.392829 4.155536 2.136951 3.410875 1.105234 3.950529 2.142222 4.617214 4.108033 5.254424 6.412106 5.258902 5.798440 5.853668 7.065347 7.543050 6.044373 7.203428 8.107051 7.675134 4.967400 3.736401 2.719817 1.776284 0.000000 2.541904 5.685393 4.810797 3.515755 4.557239 5.468695 6.859043 6.468680 2.150947 5.102099 2.731939 5.455918 3.390952 1.095761 4.803755 6.966422 4.941290 3.682518 4.823319 4.639827 6.527489 5.610248 7.603486 7.475626 6.670673 5.973221 7.112031 7.238163 5.934752 4.153517 3.736199 3.012584 3.702223 0.000000 3.920685 4.808411 4.201709 2.731395 3.743103 4.795134 6.202809 5.204711 2.145607 4.852537 3.522493 5.648046 4.315161 1.096350 5.410198 7.101022 4.735602 2.378443 3.744622 4.235259 5.879038 4.613885 6.927863 6.713717 6.315396 4.510400 5.788473 6.016576 5.610109 3.954584 4.289053 3.852918 4.991080 1.871320 0.000000 4.047831 5.544758 4.244604 4.848785 5.667710 4.384199 5.734722 6.811818 4.401932 3.521828 3.223347 2.111176 2.222256 5.434638 1.100752 2.670701 3.362148 5.686775 6.727416 5.385597 4.636675 5.390911 5.849336 6.761303 5.095941 7.037964 7.704298 6.937583 4.223525 3.784018 3.044066 3.058410 2.370743 5.581867 6.354454 0.000000 0.991672 5.420696 4.799026 3.792105 4.189325 5.907458 6.122409 6.628114 2.543070 5.726259 2.023760 5.524458 3.276046 2.719505 4.528745 6.850642 4.474531 4.534011 4.629796 3.668531 6.759112 6.405983 6.987088 6.653096 5.591853 6.522188 7.124587 7.445754 6.764160 5.126530 2.492581 3.700102 3.273498 2.463064 3.675688 4.912008 0.000000 6.906033 6.023701 4.730859 5.891313 6.853888 3.764068 6.263454 6.688587 6.104136 2.871195 5.670731 2.175301 4.606356 7.075473 3.241052 1.108320 4.382281 6.291315 7.864640 7.055877 3.450994 4.532474 5.822660 7.354382 6.126521 6.876881 7.720798 6.289218 2.588280 3.771763 5.571910 4.735919 5.220245 7.523775 7.624317 3.447680 7.671824 0.000000 6.186475 5.798085 4.621438 5.786858 6.504285 4.208783 5.732968 6.802159 5.877020 3.528846 5.078880 2.185698 4.153152 7.010664 2.635507 1.104025 3.890439 6.468820 7.592434 6.427491 3.916362 5.221992 5.399632 6.803582 5.302481 7.175643 7.733774 6.554804 3.780801 4.340414 4.728859 4.687768 4.578990 7.388703 7.737383 2.319267 6.964011 1.789783 0.000000 6.605625 4.678829 3.669562 5.089774 5.711636 2.978216 4.654584 5.415057 5.619222 2.838908 5.254499 2.185226 4.641125 6.792686 3.255202 1.107884 3.250553 5.609622 6.737297 5.873866 2.352621 3.915375 4.123635 5.719347 4.542155 5.834218 6.357218 4.989233 2.997508 3.894528 4.859362 5.010800 5.395505 7.408999 7.313802 3.452078 7.226148 1.775710 1.788997 0.000000 C15H24O 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 0 196.15989999999994 AuxInfo=1/0/N:16,14,7,8,10,15,6,13,5,12,9,4,3,11,2,1/E:(3,4)/CRV:2.3,6.3,10.3,11.3/rA:40OCCCCCCCC3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s3;s2;s2;s4;s6;s1s9;s10;s11;s9;s12s13;s12;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s11;s13;s13;s14;s14;s15;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5769484 0.4760742 0.3256881 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= 9850 LenP2D= 32664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.07D-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= 204 205 205 205 206 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -659.858541759924 -659.976699044907 -0.118157284983 -660.232072080737 -0.255373035830 -660.237496386009 -0.005424305271 -660.242275261174 -0.004778875165 -660.242461852613 -0.000186591438 -660.242488008681 -0.000026156069 -660.242492763907 -0.000004755225 -660.242406181058 0.000086582849 -660.242406653433 -0.000000472375 -660.242406502254 0.000000151179 -660.242406759341 -0.000000257087 -660.242406765967 -0.000000006627 -660.242406766111 -0.000000000144 -660.242406766180 -0.000000000069 -660.242406766176 0.000000000004 -660.242406766 16 6.566785098491e+02 -3.894415308365e+03 1.397287306963e+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=240813816. 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= 8.97D-15 1.00D-09 XBig12= 1.85D+02 4.78D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 2.94D+01 1.54D+00. 120 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 5.66D-02 2.24D-02. 120 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 1.00D-05 2.13D-04. 51 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 6.56D-10 3.73D-06. 3 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 4.09D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 534 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.871 -12.603 173.887 1.641 6.560 138.747 266.959 -37.936 282.959 9.881 11.832 253.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3285S Wed Aug 9 20:31:44 2017 -18.75035 -9.94902 -9.90861 -9.90857 -9.90206 -9.90167 -9.89207 -9.89190 -9.89176 -9.89058 -9.88877 -9.88701 -9.88523 -9.88393 -9.88172 -9.87964 -0.91796 -0.78341 -0.73812 -0.71790 -0.68505 -0.66111 -0.65328 -0.61470 -0.60581 -0.59262 -0.56320 -0.54303 -0.52949 -0.48069 -0.46645 -0.45600 -0.43387 -0.42912 -0.41808 -0.39838 -0.39244 -0.38354 -0.37844 -0.37061 -0.35972 -0.35528 -0.35024 -0.34579 -0.33836 -0.33453 -0.32976 -0.31828 -0.31503 -0.31076 -0.30203 -0.29653 -0.29302 -0.27658 -0.26990 -0.26176 -0.24784 -0.24605 -0.22047 -0.20556 -0.19645 -0.03236 -0.00888 0.05320 0.06948 0.07914 0.09043 0.09411 0.10330 0.10901 0.11078 0.11893 0.11941 0.12473 0.12701 0.13073 0.13525 0.13894 0.14416 0.15312 0.15363 0.15909 0.16018 0.17023 0.17265 0.18104 0.18609 0.18871 0.19331 0.19833 0.20242 0.20679 0.21497 0.21740 0.22696 0.23205 0.23417 0.23680 0.24313 0.25766 0.26798 0.27004 0.27448 0.27547 0.28549 0.29442 0.31155 0.31959 0.32706 0.32993 0.33919 0.35480 0.36030 0.36273 0.36790 0.37169 0.37651 0.38487 0.39366 0.41161 0.41672 0.42211 0.42942 0.43325 0.44786 0.45343 0.45920 0.46979 0.47914 0.49240 0.50425 0.51757 0.51997 0.53266 0.54129 0.54838 0.56459 0.57712 0.59322 0.60246 0.61792 0.62616 0.65571 0.66173 0.66976 0.69457 0.72357 0.73978 0.75518 0.79871 0.80809 0.84002 0.85988 0.86637 0.89744 0.91364 0.93321 0.94101 0.95271 0.96716 0.98476 1.00302 1.01684 1.02895 1.05525 1.06124 1.07843 1.08396 1.10128 1.10854 1.11802 1.12695 1.14483 1.15154 1.15802 1.17317 1.17831 1.18661 1.19942 1.22321 1.23965 1.26049 1.27166 1.31359 1.31835 1.33051 1.35731 1.40278 1.46478 1.50274 1.58869 1.73554 22.40641 22.44462 22.52721 22.58346 22.60458 22.62903 22.64352 22.65413 22.66316 22.67557 22.68918 22.70634 22.72796 22.75681 22.76934 41.53803 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.461407 0.388471 -0.160911 -0.332059 -0.589016 -0.500090 -0.772414 -0.754879 0.526392 -0.530332 -0.192480 0.464121 -0.495412 -0.797941 -0.382406 -0.833530 0.251512 0.226407 0.237724 0.215894 0.199356 0.214855 0.209357 0.213749 0.214570 0.222273 0.212023 0.213166 0.195019 0.225323 0.198818 0.227669 0.241649 0.245634 0.225755 0.220825 0.336501 0.223723 0.228333 0.223754 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 C C C C C C C C C C C C C C C -0.124906 0.388471 0.090601 -0.105651 -0.135398 -0.085879 -0.134738 -0.107417 0.526392 -0.109989 0.006338 0.464121 -0.026093 -0.326552 -0.161581 -0.157718 0.00000 -9.42456617e-01 2.05422775e-01 -1.57032542e-01 1.69870910e+02 -1.26027281e+01 1.73887249e+02 1.64118394e+00 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