Gaussian 09 GINC-KIMIK2027 CBGUSER 000227193 EM64L-G09RevD.01 8-Jan-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 220.1366999999999 0 1 AuxInfo=1/0/N:16,10,15,7,13,11,8,6,17,12,14,9,5,4,3,2,1/rA:43OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s8;s7;s9;s1s10;s11;s3s13;s14;s15;s4s16;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s2;s3;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10923.inp" -scrdir="/scratch/" chk=000227193.chk nprocshared=4 mem=7500MB #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 000227193 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 5 12 9 39 14 40 17 43 6 7 18 8 19 20 10 21 22 9 23 24 11 25 12 26 27 13 28 29 30 31 14 32 33 15 34 16 35 36 17 37 38 41 42 1.4376 1.4354 1.4288 0.9723 1.4297 0.9723 1.4219 0.9725 1.5163 1.519 1.0974 1.5281 1.096 1.0972 1.5081 1.0935 1.0967 1.5345 1.0979 1.0954 1.5351 1.0964 1.514 1.093 1.0965 1.5374 1.0972 1.0971 1.0952 1.0936 1.5348 1.0939 1.0971 1.5349 1.0965 1.5282 1.0983 1.0982 1.5223 1.0964 1.0972 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 5 9 14 17 1 1 1 6 6 7 5 5 5 8 8 19 5 5 5 10 10 21 6 6 6 9 9 23 2 2 2 8 8 11 7 7 7 12 12 26 9 9 9 13 13 28 1 1 1 10 10 30 11 11 11 14 14 32 3 3 3 13 13 15 14 14 14 16 16 35 15 15 15 17 17 37 4 4 4 16 16 41 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 39 40 43 6 7 18 7 18 18 8 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 8 11 25 11 25 25 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 13 15 34 15 34 34 16 35 36 35 36 36 17 37 38 37 38 38 16 41 42 41 42 42 108.4333 107.5659 107.6075 107.0205 109.8443 106.1687 107.0759 113.5149 110.2922 109.6748 111.3757 109.4985 109.6992 110.1701 108.4234 107.5901 101.4892 112.8933 111.0779 113.4151 109.5838 108.2792 113.7088 108.0244 109.8095 108.9774 109.0862 107.0138 107.8271 109.3131 106.7141 113.4592 109.3235 109.9629 101.9236 113.7825 109.8212 112.9943 109.9609 108.2336 112.1595 109.0329 109.9446 109.2697 110.4259 105.7968 106.9615 107.6556 109.7043 111.2011 112.5799 108.6125 112.1306 109.2357 108.5476 109.749 109.3635 107.7058 109.4683 107.7475 107.3681 113.3791 109.289 109.4079 116.0065 108.3967 108.9743 108.6366 109.2987 104.9561 113.7577 110.188 109.6366 108.2959 109.0548 105.5748 108.7183 108.6487 108.6096 110.8771 110.8534 109.0759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 12 12 12 5 5 5 39 39 39 40 40 40 43 43 43 1 1 1 7 7 7 18 18 18 1 1 1 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 2 2 2 8 8 8 25 25 25 7 7 7 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 11 11 11 32 32 32 33 33 33 3 3 3 13 13 13 34 34 34 14 14 14 35 35 35 36 36 36 15 15 15 37 37 37 38 38 38 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 5 5 12 12 12 9 9 9 14 14 14 17 17 17 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 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 7 18 10 30 31 8 11 25 13 15 34 16 41 42 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 12 26 27 12 26 27 12 26 27 2 11 25 2 11 25 2 11 25 13 28 29 13 28 29 13 28 29 1 30 31 1 30 31 1 30 31 14 32 33 14 32 33 14 32 33 3 15 34 3 15 34 3 15 34 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 4 41 42 4 41 42 4 41 42 -138.5809 -15.4687 101.6461 -9.2101 110.3841 -131.5968 -175.6158 60.6176 -58.2615 175.7062 -60.58 57.1733 179.9857 -59.2526 59.2761 -62.7979 175.1019 57.243 178.5238 56.4236 -61.4353 54.9949 -67.1052 175.0358 33.6468 155.3837 -82.7705 154.4181 -83.845 38.0008 -81.7164 40.0205 161.8664 176.69 -62.2192 54.1572 -61.5989 59.4919 175.8683 55.8982 176.9891 -66.6345 -37.7414 -159.7037 78.8094 -159.1148 78.9228 -42.564 79.7642 -42.1982 -163.685 55.9282 177.1446 -59.7238 -64.6283 56.5882 179.7198 178.8583 -59.9253 63.2063 -161.306 -40.1455 75.4189 78.3151 -160.5244 -44.96 -44.4645 76.696 -167.7396 29.9986 -87.2862 150.5688 152.5016 35.2168 -86.9281 -86.4509 156.2643 34.1193 -178.9608 -57.0736 60.1094 60.0151 -178.0977 -60.9147 -55.9567 65.9305 -176.8865 -60.1101 179.5557 57.2226 178.2964 57.9622 -64.3709 60.3476 -59.9866 177.6803 175.5647 53.0864 -60.6143 -63.1299 174.3918 60.6911 59.1372 -63.3412 -177.0419 -176.6825 61.4951 -54.2856 -54.3307 -176.1531 68.0661 59.6651 -62.1574 -177.9381 -179.2244 61.3969 -59.9081 -56.3589 -175.7376 62.9574 58.0588 -61.3199 177.3751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 10057 LenP2D= 31229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.55D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00191 0.00224 0.00305 0.00312 0.00315 0.00369 0.00390 0.00455 0.00540 0.00619 0.00799 0.01301 0.01385 0.02957 0.03247 0.03439 0.03484 0.03502 0.03583 0.03634 0.03650 0.04132 0.04186 0.04301 0.04723 0.04774 0.04808 0.04836 0.04839 0.04888 0.04928 0.04941 0.05142 0.05240 0.05499 0.05514 0.05840 0.06054 0.06332 0.06763 0.07000 0.07558 0.07597 0.07683 0.08115 0.08320 0.08344 0.08351 0.08391 0.08457 0.08515 0.09646 0.11149 0.11272 0.11588 0.12128 0.12185 0.12237 0.12256 0.12269 0.12389 0.13544 0.15439 0.16002 0.16145 0.16587 0.16773 0.17363 0.19541 0.20043 0.20242 0.21329 0.21654 0.21861 0.21951 0.21982 0.22115 0.23091 0.23300 0.28127 0.28764 0.28976 0.29039 0.29192 0.29615 0.29670 0.29839 0.30156 0.30529 0.30629 0.31002 0.33647 0.33897 0.33912 0.33937 0.33975 0.33994 0.34006 0.34021 0.34036 0.34057 0.34068 0.34080 0.34090 0.34152 0.34181 0.34228 0.34260 0.34299 0.34305 0.34389 0.34445 0.34464 0.34734 0.36977 0.38715 0.40760 0.41345 0.43009 0.52890 0.52935 0.53161 RFO step: Lambda=-1.88787248D-08. 1 2 0.00123337 0.00000072 0.00000279 0.00000274 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.84013 2.79992 2.80525 1.87259 2.80324 1.87220 2.78331 1.87133 2.89827 2.92551 2.09958 2.91511 2.09176 2.09601 2.92763 2.08488 2.09192 2.90033 2.09579 2.08915 2.91750 2.10838 2.91520 2.08606 2.08895 2.91958 2.09489 2.09544 2.09879 2.08632 2.90412 2.08913 2.09663 2.92124 2.10713 2.92083 2.10239 2.09495 2.89311 2.08906 2.09369 2.10298 2.10210 1.89799 1.89135 1.89814 1.91195 1.91170 1.84254 1.85395 2.00552 1.91598 1.92686 1.96807 1.90907 1.89273 1.90328 1.91505 1.87329 1.80628 1.95613 1.91742 1.97111 1.92412 1.88809 1.97179 1.91606 1.89632 1.88549 1.91603 1.87585 1.84269 1.92421 1.90280 1.99119 1.90680 1.89440 1.77680 1.97260 1.92562 1.96707 1.92632 1.89378 1.98001 1.90786 1.89862 1.87857 1.92444 1.87121 1.84584 1.91240 1.87868 1.93620 1.98532 1.90301 1.96873 1.92236 1.91615 1.89941 1.88104 1.87329 1.84002 1.92275 1.90676 1.98659 1.90799 1.89816 1.98423 1.89138 1.89491 1.89684 1.93011 1.86212 1.95948 1.93283 1.92292 1.88862 1.89034 1.86665 1.86399 1.93296 1.93647 1.92119 1.92037 1.88915 -2.25476 -0.08627 1.96022 -0.33174 1.75617 -2.45981 3.06632 0.90783 -1.17012 -3.13055 -0.98014 1.10397 3.10537 -1.08593 1.01249 -1.06794 3.09429 1.05647 -3.13795 1.02428 -1.01354 0.96135 -1.15961 3.08576 0.46511 2.59427 -1.58933 2.57348 -1.58055 0.51904 -1.53151 0.59765 2.69724 -3.13721 -1.03150 1.01535 -1.01297 1.09274 3.13958 1.03424 3.13995 -1.09639 -0.65123 -2.76564 1.39379 -2.77034 1.39843 -0.72533 1.39853 -0.71589 -2.83964 1.06655 -3.10109 -0.97749 -1.05649 1.05906 -3.10054 -3.09710 -0.98155 1.14204 -3.00791 -0.91135 1.12664 1.20558 -2.98105 -0.94306 -0.92484 1.17172 -3.07348 0.60995 -1.46224 2.66798 2.72820 0.65602 -1.49695 -1.43456 2.77644 0.62347 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-0.00005 -0.00001 -0.00001 -0.00002 -0.00010 -0.00021 -0.00018 -0.00015 -0.00025 -0.00022 -0.00002 -0.00012 -0.00009 -0.00016 -0.00017 -0.00019 -0.00016 -0.00016 -0.00018 -0.00021 -0.00021 -0.00024 0.00023 0.00014 0.00030 0.00024 0.00016 0.00032 0.00023 0.00014 0.00030 -0.00036 -0.00030 -0.00023 -0.00034 -0.00029 -0.00021 -0.00041 -0.00036 -0.00029 0.00003 0.00002 0.00004 -0.00007 -0.00007 -0.00005 -0.00007 -0.00007 -0.00006 0.00002 -0.00007 0.00002 -0.00001 -0.00010 -0.00002 -0.00004 -0.00013 -0.00004 0.00002 0.00012 0.00012 0.00006 0.00016 0.00016 0.00004 0.00014 0.00014 0.00091 0.00082 0.00088 0.00088 0.00078 0.00085 0.00083 0.00073 0.00080 2.84012 2.79977 2.80530 1.87259 2.80319 1.87220 2.78327 1.87134 2.89829 2.92552 2.09959 2.91512 2.09176 2.09601 2.92767 2.08489 2.09192 2.90028 2.09581 2.08915 2.91755 2.10838 2.91519 2.08607 2.08896 2.91961 2.09489 2.09544 2.09883 2.08634 2.90411 2.08913 2.09664 2.92126 2.10715 2.92081 2.10241 2.09496 2.89313 2.08908 2.09370 2.10299 2.10213 1.89800 1.89132 1.89816 1.91198 1.91179 1.84251 1.85396 2.00556 1.91589 1.92685 1.96807 1.90899 1.89281 1.90314 1.91512 1.87336 1.80628 1.95613 1.91744 1.97114 1.92412 1.88805 1.97185 1.91600 1.89637 1.88561 1.91601 1.87569 1.84276 1.92409 1.90282 1.99118 1.90684 1.89440 1.77672 1.97264 1.92565 1.96709 1.92633 1.89375 1.98011 1.90781 1.89850 1.87855 1.92448 1.87127 1.84583 1.91252 1.87874 1.93609 1.98535 1.90293 1.96867 1.92245 1.91614 1.89943 1.88098 1.87331 1.83996 1.92277 1.90681 1.98663 1.90796 1.89815 1.98429 1.89134 1.89487 1.89690 1.93010 1.86208 1.95945 1.93286 1.92296 1.88853 1.89042 1.86661 1.86402 1.93302 1.93645 1.92122 1.92032 1.88911 -2.25456 -0.08597 1.96049 -0.33208 1.75576 -2.46021 3.06788 0.90943 -1.16846 -3.13169 -0.98126 1.10288 3.10705 -1.08417 1.01422 -1.06737 3.09509 1.05719 -3.13744 1.02502 -1.01289 0.96192 -1.15881 3.08647 0.46496 2.59415 -1.58949 2.57345 -1.58055 0.51899 -1.53164 0.59755 2.69709 -3.13552 -1.02966 1.01698 -1.01149 1.09437 3.14102 1.03578 -3.14155 -1.09490 -0.65126 -2.76568 1.39374 -2.77038 1.39838 -0.72538 1.39852 -0.71590 -2.83966 1.06645 -3.10130 -0.97767 -1.05663 1.05881 -3.10075 -3.09711 -0.98168 1.14195 -3.00807 -0.91151 1.12645 1.20542 -2.98121 -0.94325 -0.92506 1.17150 -3.07372 0.61017 -1.46210 2.66828 2.72844 0.65618 -1.49663 -1.43433 2.77658 0.62378 2.98221 -1.17496 0.88427 0.86912 2.99513 -1.22882 -1.16666 0.95935 3.01858 -1.07298 3.10102 0.97485 3.07125 0.96206 -1.16410 1.04503 -1.06415 3.09287 3.01689 0.90592 -1.11018 -1.20410 2.96811 0.95202 0.92749 -1.18348 3.08360 -3.05612 1.11398 -0.94758 -0.94827 -3.06135 1.16028 1.09026 -1.02283 -3.08438 3.12927 1.02972 -1.05074 -1.01554 -3.11509 1.08763 1.00207 -1.09748 3.10525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.005226 0.001233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.977962e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 5 12 9 39 14 40 17 43 6 7 18 8 19 20 10 21 22 9 23 24 11 25 12 26 27 13 28 29 30 31 14 32 33 15 34 16 35 36 17 37 38 41 42 1.5029 1.4817 1.4845 0.9909 1.4834 0.9907 1.4729 0.9903 1.5337 1.5481 1.111 1.5426 1.1069 1.1092 1.5492 1.1033 1.107 1.5348 1.109 1.1055 1.5439 1.1157 1.5427 1.1039 1.1054 1.545 1.1086 1.1089 1.1106 1.104 1.5368 1.1055 1.1095 1.5459 1.115 1.5456 1.1125 1.1086 1.531 1.1055 1.1079 1.1128 1.1124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 5 9 14 17 1 1 1 6 6 7 5 5 5 8 8 19 5 5 5 10 10 21 6 6 6 9 9 23 2 2 2 8 8 11 7 7 7 12 12 26 9 9 9 13 13 28 1 1 1 10 10 30 11 11 11 14 14 32 3 3 3 13 13 15 14 14 14 16 16 35 15 15 15 17 17 37 4 4 4 16 16 41 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 39 40 43 6 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 12 12 12 5 5 5 39 39 39 40 40 40 43 43 43 1 1 1 7 7 7 18 18 18 1 1 1 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 2 2 2 8 8 8 25 25 25 7 7 7 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 11 11 11 32 32 32 33 33 33 3 3 3 13 13 13 34 34 34 14 14 14 35 35 35 36 36 36 15 15 15 37 37 37 38 38 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 5 5 12 12 12 9 9 9 14 14 14 17 17 17 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 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 7 18 10 30 31 8 11 25 13 15 34 16 41 42 8 19 20 8 19 20 8 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 12 26 27 12 26 27 12 26 27 2 11 25 2 11 25 2 11 25 13 28 29 13 28 29 13 28 29 1 30 31 1 30 31 1 30 31 14 32 33 14 32 33 14 32 33 3 15 34 3 15 34 3 15 34 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 4 41 42 4 41 42 4 41 -129.1885 -4.9426 112.312 -19.0074 100.6211 -140.9366 175.687 52.0147 -67.0431 -179.3676 -56.1581 63.2528 177.9244 -62.2193 58.0114 -61.1884 177.2898 60.5313 -179.7913 58.6868 -58.0717 55.0811 -66.4408 176.8008 26.6486 148.6405 -91.0621 147.4494 -90.5586 29.7387 -87.7489 34.2431 154.5404 -179.7487 -59.1004 58.1751 -58.0389 62.6093 179.8848 59.2578 -180.0939 -62.8184 -37.3125 -158.4597 79.8581 -158.7286 80.1241 -41.5581 80.13 -41.0173 -162.6995 61.1091 -177.6792 -56.0063 -60.5322 60.6795 -177.6476 -177.4507 -56.2389 65.434 -172.3405 -52.2165 64.5517 69.0744 -170.8016 -54.0334 -52.9897 67.1344 -176.0975 34.9473 -83.78 152.8641 156.3145 37.5871 -85.7688 -82.1943 159.0784 35.7224 170.8885 -67.3031 50.678 49.8164 171.6248 -70.3941 -66.821 54.9874 172.9685 -61.4787 177.674 55.853 175.9732 55.1258 -66.6951 59.88 -60.9673 177.2117 172.8536 51.9089 -63.61 -68.9891 170.0662 54.5473 53.1434 -67.8013 176.6798 -175.1041 63.8193 -54.2992 -54.335 -175.4115 66.47 62.4649 -58.6117 -176.7302 179.2418 58.952 -60.2533 -58.2366 -178.5263 62.2684 57.367 -62.9227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:16,10,15,7,13,11,8,6,17,12,14,9,5,4,3,2,1/rA:43OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s8;s7;s9;s1s10;s11;s3s13;s14;s15;s4s16;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s2;s3;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.120417 0.000000 7.827684 5.088650 0.000000 7.638356 8.938644 6.148521 0.000000 1.437603 4.312327 7.866271 8.654233 0.000000 2.417826 2.892200 6.793286 8.511617 1.516313 0.000000 2.364356 5.276677 9.250560 9.956019 1.518981 2.538590 0.000000 2.941868 2.395572 5.396699 7.390093 2.514668 1.528147 3.886733 0.000000 4.331168 1.428847 4.360412 7.552416 3.899621 2.564302 5.101776 1.534495 0.000000 2.370705 6.562748 10.054995 9.849191 2.344004 3.701600 1.508133 4.814198 6.170321 0.000000 5.321137 2.418503 2.939821 6.809965 5.080924 3.936338 6.425404 2.566493 1.535139 7.364197 0.000000 1.435355 6.392476 9.206154 8.451177 2.330641 3.548399 2.347349 4.337892 5.687975 1.513968 6.738185 0.000000 5.443624 3.765416 2.421273 5.403294 5.604117 4.636355 6.990998 3.259968 2.549613 7.705398 1.537368 6.801431 0.000000 6.746754 4.949199 1.429725 4.990817 6.954062 6.068724 8.394626 4.612688 3.917371 9.045084 2.548931 8.099870 1.534839 0.000000 7.323664 6.284430 2.395359 3.777193 7.793221 7.042937 9.215658 5.657009 5.114766 9.687483 3.929443 8.563623 2.565373 1.534864 0.000000 6.766939 6.854175 3.800453 2.393422 7.468186 6.997373 8.883876 5.682304 5.540724 9.124673 4.579770 7.885759 3.168696 2.597728 1.528209 0.000000 7.846245 8.298797 4.944261 1.421928 8.700954 8.313976 10.059227 7.081524 6.962432 10.162992 6.051422 8.822957 4.585084 3.950045 2.554832 1.522271 0.000000 2.048751 4.517161 7.947927 8.771699 1.097364 2.158136 2.152654 2.724968 4.187636 2.757336 5.173326 2.903749 5.799434 7.011715 7.921828 7.568495 8.849272 0.000000 3.361215 2.585882 7.161190 9.469739 2.147088 1.096048 2.758064 2.166012 2.832546 4.151876 4.240333 4.343368 5.219222 6.604859 7.723483 7.822266 9.194693 2.533648 0.000000 2.649679 3.189325 6.904902 8.511320 2.150529 1.097235 2.800422 2.144523 2.761750 3.897169 4.211632 3.596604 4.712781 6.226950 7.076830 7.059649 8.285449 3.063193 1.769780 0.000000 3.308722 5.428691 9.741046 10.825447 2.189807 3.024360 1.093469 4.364247 5.513650 2.186507 6.837971 3.326509 7.592341 8.962516 9.902954 9.647105 10.889098 2.417013 2.853368 3.462139 0.000000 2.819811 5.260105 9.328436 10.187238 2.169861 2.660880 1.096710 4.133363 5.119869 2.141500 6.550334 2.740001 7.074610 8.551598 9.338266 9.086647 10.224272 3.055509 2.849659 2.495855 1.775025 0.000000 3.345061 2.672433 5.565562 7.659797 2.751082 2.139809 4.154631 1.097867 2.157702 5.039904 2.777429 4.718643 3.661661 4.779726 5.929761 5.933632 7.384869 2.505854 2.470098 3.041169 4.436923 4.630750 0.000000 2.563192 3.341733 5.288632 6.408546 2.713713 2.160980 4.155165 1.095440 2.157307 4.779277 2.804078 3.979840 2.951273 4.280211 5.084688 4.881022 6.209051 2.980281 3.069521 2.517947 4.826723 4.416828 1.763263 0.000000 4.447989 2.035904 4.538068 7.512490 4.186206 2.806671 5.240276 2.161094 1.096440 6.280735 2.169827 5.699794 2.681743 4.150203 5.142007 5.588659 6.894273 4.716014 3.187671 2.554579 5.775180 5.044142 3.062475 2.502773 0.000000 3.303933 7.389872 10.986114 10.634862 3.328367 4.549969 2.190578 5.768399 7.046400 1.093011 8.305060 2.186234 8.618174 9.993808 10.589586 10.012192 10.986952 3.816710 4.927306 4.570537 2.702293 2.429610 6.067595 5.736225 7.051691 0.000000 2.845037 6.970454 10.391382 10.081266 2.728937 4.211384 2.144345 5.166457 6.614443 1.096488 7.699613 2.151231 8.094360 9.342546 10.018039 9.398822 10.457180 2.697341 4.582218 4.636321 2.429609 3.037922 5.164961 5.145504 6.882343 1.773962 0.000000 6.312459 2.520208 2.601952 7.491706 5.964661 4.695281 7.224389 3.475521 2.158460 8.268431 1.097161 7.714025 2.163460 2.785854 4.219077 5.163006 6.576810 6.074541 4.817807 4.896067 7.563194 7.271181 3.663213 3.844839 2.605069 9.178632 8.631140 0.000000 5.414681 2.802728 3.268387 6.920851 5.106656 4.156968 6.514391 2.709661 2.170086 7.402498 1.097097 6.849406 2.178161 2.772018 4.212536 4.731860 6.249409 4.963402 4.398584 4.680039 6.831874 6.812011 2.471869 2.982186 3.068891 8.409187 7.582511 1.750068 0.000000 2.052598 6.654132 9.371690 8.496886 2.979643 3.883658 2.830692 4.730782 5.904718 2.165808 7.008746 1.095165 6.952284 8.302200 8.664400 8.007817 8.850246 3.776625 4.710836 3.609438 3.882449 2.795655 5.313477 4.323768 5.709578 2.416163 3.041300 7.939919 7.278945 0.000000 2.077155 7.190648 9.586527 8.174383 3.144164 4.423962 3.291557 4.982077 6.386340 2.181601 7.272157 1.093558 7.204113 8.381562 8.724302 7.876884 8.710333 3.442854 5.253229 4.561636 4.157861 3.801731 5.243029 4.470632 6.457618 2.737990 2.384614 8.303040 7.292633 1.777567 0.000000 4.636569 4.133305 3.364619 4.805579 5.003531 4.279565 6.425286 2.929642 2.761577 6.968989 2.160626 5.958872 1.093925 2.164964 2.797104 2.824724 4.245148 5.191726 5.036682 4.391205 7.107989 6.582869 3.348616 2.291715 2.911905 7.891042 7.327637 3.063431 2.541456 6.140307 6.264127 0.000000 5.721554 3.949881 2.673744 5.634544 5.925883 4.848843 7.195251 3.687672 2.776220 7.940514 2.154092 7.001549 1.097089 2.162390 2.808137 3.525368 4.741626 6.301741 5.438327 4.676782 7.855925 7.112375 4.325088 3.392510 2.464316 8.767248 8.460183 2.482454 3.069817 6.984343 7.481946 1.769256 0.000000 6.789293 5.135262 2.045110 5.127844 6.943779 6.188414 8.434057 4.668549 4.189257 9.045099 2.763153 8.160475 2.161024 1.096536 2.162571 2.846057 4.240376 6.829513 6.684824 6.527740 8.930378 8.725734 4.584394 4.370056 4.666300 10.049241 9.214954 3.101173 2.533220 8.499911 8.366342 2.519387 3.065039 0.000000 8.342389 7.083530 2.570111 4.057365 8.782632 8.031513 10.228943 6.601652 6.010313 10.703253 4.696130 9.591576 3.492276 2.150828 1.098291 2.148113 2.746933 8.842207 8.663600 8.113854 10.881080 10.384434 6.774217 6.078569 6.102245 11.626239 10.986526 4.835686 4.855922 9.726881 9.713393 3.811029 3.769258 2.496469 0.000000 7.564992 6.424646 2.638834 4.085998 8.061480 7.218287 9.406944 5.944548 5.259959 9.910082 4.230487 8.756275 2.808189 2.158269 1.098249 2.156604 2.798054 8.328893 7.906823 7.087271 10.142013 9.402961 6.389458 5.382782 5.061625 10.746470 10.349541 4.408152 4.754362 8.723187 8.985973 3.144957 2.604303 3.063436 1.742119 0.000000 5.809120 6.367398 4.173079 2.595999 6.594275 6.178568 7.960894 4.978159 4.979862 8.160752 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0.08589 0.16871 0.17917 1.17440 0.81407 0.74273 0.54053 0.87909 0.75083 0.93093 0.04824 -0.00336 0.17333 1.17427 0.81413 0.72548 0.62024 0.88825 0.87033 0.92031 0.15277 0.09249 0.18427 1.17423 0.81424 0.72681 0.59283 0.89971 0.86345 0.92666 0.15178 0.04857 0.18958 1.17435 0.81423 0.74622 0.59284 0.91378 0.75719 0.94268 0.16795 0.03324 0.21313 0.52559 0.26761 0.51449 0.24366 0.51711 0.28425 0.51762 0.24240 0.51781 0.25914 0.51678 0.28496 0.51622 0.23889 0.52649 0.29005 0.51751 0.24658 0.51867 0.25566 0.51617 0.25196 0.51729 0.27622 0.52320 0.28121 0.52256 0.26250 0.51922 0.24399 0.51593 0.27808 0.52510 0.28554 0.51967 0.30042 0.51546 0.26422 0.51661 0.25030 0.51582 0.27160 0.50004 0.16645 0.49980 0.16320 0.52452 0.28885 0.52419 0.28360 0.50044 0.15573 -1.9728 -0.8463 0.7459 2.2726 -71.9968 -109.3646 -102.9804 0.7238 1.0500 -2.9387 22.7838 -14.5840 -8.1998 0.7238 1.0500 -2.9387 -84.6369 -15.9512 -0.7750 -26.6658 -78.8392 -6.6631 4.2744 4.5655 26.0781 28.6308 -6708.0128 -2315.9368 -224.9000 207.1020 26.1040 126.3278 -0.5518 -1.6344 3.1227 -1476.2011 -1345.7566 -454.7768 -151.1293 -34.7723 -11.8070 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:16,10,15,7,13,11,8,6,17,12,14,9,5,4,3,2,1/rA:43OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s8;s7;s9;s1s10;s11;s3s13;s14;s15;s4s16;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s2;s3;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.205138 0.000000 7.785220 5.092572 0.000000 7.862941 9.098503 6.249824 0.000000 1.502931 4.316778 7.847830 8.872417 0.000000 2.480401 2.920382 6.676279 8.706529 1.533700 0.000000 2.429912 5.331133 9.201647 10.231495 1.548111 2.597850 0.000000 3.003427 2.404782 5.349473 7.504250 2.561764 1.542608 3.966372 0.000000 4.413863 1.484474 4.256039 7.740716 3.933732 2.565836 5.163446 1.534788 0.000000 2.411767 6.653073 10.024674 10.131284 2.432266 3.777281 1.549237 4.920410 6.256970 0.000000 5.388626 2.484675 2.920542 6.842217 5.144728 3.957292 6.513888 2.583257 1.543873 7.474286 0.000000 1.481655 6.462342 9.096122 8.757661 2.425992 3.581938 2.399510 4.403154 5.737680 1.542659 6.791585 0.000000 5.409391 3.873404 2.403114 5.479763 5.589076 4.590110 6.993550 3.210880 2.582365 7.701031 1.544977 6.738054 0.000000 6.822708 5.034888 1.483412 4.997826 7.056098 6.093679 8.495092 4.659176 3.945221 9.161529 2.566873 8.150319 1.536792 0.000000 7.314582 6.402358 2.484194 3.811961 7.829810 7.026393 9.246560 5.662415 5.162161 9.705052 3.958557 8.515175 2.582736 1.545855 0.000000 6.912837 6.978053 3.876392 2.411761 7.625638 7.109556 9.068283 5.759205 5.664096 9.315931 4.595095 8.056697 3.213000 2.588149 1.545638 0.000000 7.918284 8.443474 5.029977 1.472866 8.804519 8.390476 10.185992 7.128105 7.086249 10.270724 6.076161 8.906492 4.628785 3.943745 2.554678 1.530969 0.000000 2.103872 4.458026 8.043028 8.909672 1.111048 2.177120 2.197778 2.774241 4.212427 2.916545 5.255268 3.079779 5.805618 7.177686 8.013922 7.711903 8.937912 0.000000 3.439229 2.541858 7.046926 9.629411 2.168928 1.106909 2.838288 2.172446 2.791247 4.266577 4.248521 4.409926 5.177036 6.626197 7.713992 7.912433 9.260398 2.548600 0.000000 2.710246 3.325897 6.694684 8.818179 2.158457 1.109160 2.819663 2.182837 2.812270 3.894540 4.243284 3.545621 4.681827 6.215604 7.035912 7.220664 8.412412 3.083361 1.785207 0.000000 3.356797 5.513268 9.783862 11.052671 2.213099 3.132640 1.103269 4.481589 5.618646 2.224756 6.981715 3.381993 7.645219 9.123045 9.987670 9.832550 11.016518 2.427424 3.004626 3.543442 0.000000 2.941704 5.273802 9.144640 10.553268 2.187807 2.666348 1.106996 4.165478 5.124868 2.193724 6.571050 2.806064 7.039088 8.571912 9.318737 9.284695 10.384377 3.077213 2.840500 2.474071 1.790178 0.000000 3.384468 2.618531 5.654111 7.614090 2.807182 2.183499 4.261236 1.109046 2.153895 5.190794 2.816692 4.824805 3.614814 4.879633 5.961084 5.931865 7.352103 2.560050 2.524697 3.100487 4.579278 4.686742 0.000000 2.621137 3.379952 5.212849 6.559511 2.780799 2.166243 4.233565 1.105529 2.173979 4.874607 2.808134 4.034248 2.861160 4.309065 5.056521 4.974082 6.252835 3.076758 3.078939 2.518582 4.935739 4.459628 1.785684 0.000000 4.559651 2.127943 4.294669 7.907642 4.214781 2.779878 5.270243 2.174756 1.115707 6.330497 2.173430 5.726360 2.764047 4.153175 5.205219 5.839582 7.151157 4.744853 3.093203 2.565232 5.844341 5.013193 3.079863 2.542502 0.000000 3.369325 7.462218 10.879746 10.972644 3.410167 4.605156 2.226287 5.856032 7.104610 1.103894 8.383650 2.216529 8.587115 10.067107 10.569344 10.209543 11.104690 3.971066 5.017032 4.537620 2.742787 2.471241 6.208588 5.813901 7.060842 0.000000 2.852018 7.102535 10.499077 10.291014 2.838264 4.335569 2.193644 5.326487 6.759343 1.105425 7.884366 2.188358 8.146227 9.550995 10.104835 9.596706 10.554528 2.901800 4.761082 4.678699 2.472963 3.094244 5.377187 5.290114 6.988904 1.793090 0.000000 6.389464 2.669433 2.461662 7.473146 6.051508 4.739513 7.334631 3.519589 2.178189 8.390135 1.108569 7.757809 2.157215 2.706282 4.182953 5.114796 6.548508 6.195288 4.863757 4.926636 7.752236 7.291976 3.765653 3.847980 2.546540 9.257183 8.845310 0.000000 5.550625 2.759700 3.430082 6.848864 5.239985 4.236296 6.677864 2.779329 2.171528 7.615873 1.108860 7.015278 2.191605 2.881367 4.293849 4.704412 6.233467 5.113375 4.455249 4.768392 7.037845 6.901867 2.557289 3.070310 3.086250 8.598221 7.876128 1.784941 0.000000 2.128689 6.637839 9.069161 8.898457 3.021568 3.822360 2.850652 4.701831 5.847370 2.199482 6.942562 1.110631 6.791151 8.218462 8.508707 8.160771 8.938844 3.896467 4.670406 3.450548 3.914205 2.821991 5.333169 4.290466 5.621232 2.456617 3.091990 7.837888 7.330786 0.000000 2.098960 7.295934 9.541918 8.444668 3.277841 4.491933 3.370131 5.086905 6.472815 2.229481 7.366200 1.104032 7.158277 8.474632 8.690306 8.046582 8.766140 3.691356 5.364487 4.528636 4.243734 3.882259 5.401931 4.558560 6.516050 2.780442 2.453877 8.385864 7.517486 1.803380 0.000000 4.695339 4.274665 3.370528 4.844500 5.077568 4.347120 6.535132 2.958997 2.898344 7.069320 2.187579 6.022476 1.105522 2.163450 2.782576 2.837203 4.248224 5.236317 5.092427 4.526835 7.233937 6.704096 3.282171 2.306758 3.191928 7.991343 7.438985 3.078552 2.501029 6.164913 6.321444 0.000000 5.454963 4.109764 2.607298 5.788879 5.706017 4.630357 6.981449 3.495878 2.765417 7.673738 2.185972 6.651593 1.109488 2.152619 2.813428 3.615528 4.827918 6.122160 5.261658 4.455294 7.718736 6.866181 4.173625 3.095235 2.481104 8.461974 8.251783 2.560700 3.104637 6.522740 7.128120 1.784355 0.000000 7.083726 5.193362 2.129426 5.046148 7.244666 6.372658 8.742721 4.854861 4.264971 9.414444 2.779439 8.476803 2.176905 1.115043 2.177495 2.775399 4.182416 7.194352 6.840663 6.675257 9.283094 8.940791 4.819227 4.585301 4.726547 10.384069 9.686185 2.969978 2.645540 8.682049 8.753475 2.539635 3.079233 0.000000 8.413588 7.188912 2.652802 4.089993 8.895672 8.055298 10.324610 6.660426 6.052008 10.806813 4.732681 9.624355 3.514488 2.170551 1.112535 2.174461 2.745539 9.042532 8.688686 8.078521 11.040545 10.394163 6.898455 6.116760 6.110806 11.678083 11.190640 4.767619 4.992693 9.619666 9.785608 3.825624 3.755304 2.544034 0.000000 7.256495 6.531103 2.748091 4.167734 7.836514 6.990978 9.160079 5.770772 5.225253 9.593341 4.235230 8.350159 2.777681 2.170300 1.108601 2.196141 2.837836 8.170071 7.720807 6.826007 9.971757 9.116756 6.259955 5.118524 5.031777 10.377746 10.097778 4.418901 4.806698 8.201090 8.561271 3.046352 2.552253 3.087160 1.781913 0.000000 5.873401 6.527875 4.266854 2.613746 6.677505 6.273378 8.089819 5.014864 5.142376 8.263997 4.321019 6.976789 2.940426 2.885459 2.195774 1.105483 2.150287 6.804309 7.151472 6.371260 8.890366 8.323974 5.246474 4.120267 5.299739 9.145055 8.552019 5.028963 4.474524 7.088113 6.947217 2.254011 3.285021 3.166196 3.100308 2.538328 0.000000 7.179036 7.064984 4.138637 2.608935 7.798667 7.339125 9.297627 5.907973 5.869245 9.570577 4.693269 8.398033 3.550680 2.804230 2.190375 1.107935 2.153387 7.727219 8.076068 7.608189 9.975410 9.619499 5.873060 5.213781 6.237761 10.527480 9.740178 5.227332 4.542568 8.636629 8.358761 3.136934 4.219207 2.529954 2.556212 3.112029 1.778708 0.000000 6.123070 0.990931 4.753218 9.418064 5.281863 3.842586 6.252218 3.274477 2.027960 7.590737 2.596050 7.369120 4.017478 4.979689 6.407108 7.176913 8.634421 5.448879 3.445994 4.098450 6.426062 6.109116 3.506145 4.146938 2.427010 8.365240 8.074500 2.348337 2.971784 7.472837 8.208651 4.639722 4.195998 5.169753 7.085116 6.521041 6.857249 7.276661 0.000000 8.686559 5.990902 0.990725 6.302176 8.784483 7.641977 10.161412 6.282616 5.216059 10.958762 3.824628 10.001457 3.277396 2.031529 2.630799 4.046601 5.025865 8.937399 8.005881 7.680312 10.737440 10.125516 6.517627 6.118521 5.283440 11.826426 11.405782 3.325911 4.183152 9.985339 10.400295 4.141399 3.514881 2.409634 2.366691 3.008745 4.659193 4.222079 5.600755 0.000000 8.937054 9.031568 5.106963 2.137571 9.750857 9.255530 11.162572 7.927036 7.741904 11.310693 6.586495 9.971293 5.197368 4.217098 2.799976 2.179903 1.112846 9.850528 10.068782 9.295635 11.963213 11.352261 8.105715 7.126241 7.827008 12.161210 11.587220 6.916485 6.704750 10.007663 9.853810 4.985201 5.434011 4.359226 2.525878 3.194311 3.080630 2.512012 9.126082 4.884407 0.000000 7.905991 8.610503 5.217352 2.139727 8.861814 8.419917 10.159116 7.272984 7.197367 10.207156 6.322280 8.784828 4.795758 4.274510 2.809493 2.178949 1.112384 9.128219 9.329628 8.296696 11.056456 10.257805 7.653024 6.355031 7.091448 10.963586 10.586959 6.766575 6.656088 8.682591 8.664941 4.473144 4.737204 4.762316 3.089475 2.638506 2.503903 3.082743 8.790212 5.277489 1.802990 0.000000 8.621704 10.039258 7.032738 0.990266 9.703062 9.576927 11.017352 8.421016 8.660668 10.834005 7.779338 9.420060 6.378296 5.857914 4.561815 3.286342 2.031240 9.770952 10.525995 9.638296 11.869233 11.321897 8.564614 7.448145 8.770786 11.631676 10.998151 8.382297 7.822000 9.514952 9.043499 5.770442 6.603920 5.950303 4.718134 4.801515 3.519245 3.533260 10.349110 7.022057 2.425243 2.402391 0.000000 0.4789595 0.1607222 0.1234997 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= 215 215 215 215 215 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 9985 LenP2D= 30991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.67D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -810.347069407104 -810.457460938329 -0.110391531225 -810.764725713576 -0.307264775247 -810.774883891833 -0.010158178256 -810.780071407199 -0.005187515366 -810.780107789749 -0.000036382550 -810.780118993545 -0.000011203796 -810.780475066052 -0.000356072507 -810.780475278355 -0.000000212303 -810.780475307216 -0.000000028861 -810.780475344124 -0.000000036908 -810.780475346718 -0.000000002593 -810.780475346730 -0.000000000013 -810.780475346751 -0.000000000020 -810.780475347 14 8.080097483489e+02 -4.389162086640e+03 1.523407083702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 983040000 MDV= 676502968 LenX= 676502968 LenY= 676453243 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.76162239e-01 -3.32966128e-01 2.93469519e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.026442897 -0.009000489 0.000073383 0.026037194 0.016757562 -0.012556303 0.006877915 0.028369747 0.015504685 0.020625954 -0.019394215 -0.012514693 0.001540350 0.026155341 -0.001312326 -0.007123210 0.000829877 -0.000294321 0.008480963 0.009749660 0.002669958 -0.003166087 0.007492141 0.000023183 -0.005659579 -0.015703101 -0.006575605 0.015265949 -0.010427674 -0.006835197 -0.001607637 -0.005757291 0.004614617 0.003075024 -0.022155503 0.009722826 -0.003943174 0.011387122 -0.006181829 0.006410718 -0.023443016 0.002634893 -0.002136648 -0.006973719 0.003413032 0.003923860 -0.000930033 -0.002032366 -0.001851075 0.017005241 0.001844255 0.000409226 0.004699295 -0.010681712 0.001284375 0.005939332 -0.001162995 0.003311044 -0.002190729 0.007410763 0.002965327 0.004254252 -0.002985044 -0.001513314 0.003907192 0.006086622 -0.002628824 0.002625294 -0.007536989 -0.001592892 -0.006167289 0.001704685 -0.004675410 -0.009066928 0.011776496 0.004878931 -0.002870432 0.003244054 0.002611039 -0.001942244 -0.005874284 -0.004938839 0.004988834 0.003033896 0.002143321 -0.001359248 -0.007081839 0.001659827 -0.004585668 0.009638570 -0.002265514 -0.007148394 -0.003135177 0.000464323 -0.007177861 -0.001851791 -0.002821680 -0.001056803 0.007598240 0.004585093 -0.006811755 -0.012158354 -0.008321799 0.001837675 -0.005272225 0.001658606 0.003041250 0.007309556 0.005044914 -0.002240136 0.004115914 -0.000684251 -0.002333505 -0.007666800 -0.005962870 0.014335493 0.005404102 -0.014576629 0.004573979 -0.005190633 -0.011501462 0.008843510 -0.003308136 -0.003172895 0.007976894 0.012006698 -0.006667268 -0.016033659 0.002378191 0.028369747 0.008988458 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -810.800082953955 -810.800112540447 -0.000029586492 -810.800111932451 0.000000607997 -810.800112968622 -0.000001036171 -810.800112986064 -0.000000017443 -810.800112989359 -0.000000003295 -810.800112989578 -0.000000000219 -810.800112989556 0.000000000022 -810.800112990 8 8.067449633782e+02 -4.355997885920e+03 1.507726680279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 983040000 MDV= 676502968 LenX= 676502968 LenY= 676453243 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.756638 -18.754610 -18.741753 -18.737959 -9.948339 -9.944329 -9.934403 -9.931607 -9.928924 -9.899179 -9.895035 -9.893969 -9.892165 -9.888706 -9.881362 -9.875238 -9.873970 -0.921554 -0.920642 -0.909163 -0.907276 -0.730277 -0.713480 -0.702797 -0.692260 -0.659287 -0.632942 -0.596041 -0.558754 -0.537216 -0.526403 -0.515555 -0.502171 -0.493776 -0.459369 -0.453659 -0.446039 -0.435541 -0.425563 -0.418425 -0.394704 -0.389631 -0.382108 -0.370930 -0.362196 -0.354668 -0.348261 -0.342049 -0.338497 -0.332842 -0.324238 -0.311050 -0.307244 -0.303811 -0.295967 -0.290177 -0.289018 -0.283352 -0.281324 -0.276122 -0.269937 -0.265891 -0.252838 -0.246084 -0.216517 -0.214610 -0.202148 -0.180865 0.036587 0.046067 0.056407 0.074700 0.080982 0.091075 0.092484 0.095896 0.101920 0.108387 0.113522 0.117341 0.119793 0.122316 0.133979 0.138095 0.143887 0.148522 0.152572 0.154499 0.160771 0.166850 0.172223 0.174815 0.180654 0.183501 0.189106 0.194015 0.198867 0.205104 0.209526 0.215411 0.218571 0.220945 0.225327 0.230353 0.232829 0.236449 0.250103 0.257124 0.264791 0.269089 0.274960 0.280420 0.293045 0.299473 0.308930 0.312447 0.321863 0.328461 0.332983 0.347808 0.350418 0.352770 0.358450 0.364805 0.370116 0.376938 0.387786 0.399130 0.402779 0.408836 0.424487 0.427905 0.440398 0.443738 0.452967 0.454389 0.468456 0.472149 0.484474 0.496319 0.507720 0.509698 0.521861 0.526884 0.547830 0.555100 0.570208 0.594863 0.642560 0.655566 0.694240 0.724470 0.748671 0.765418 0.775970 0.796155 0.800847 0.850824 0.856644 0.862424 0.870752 0.883774 0.893127 0.907479 0.915474 0.924457 0.938445 0.955081 0.958451 0.963433 0.976509 0.985128 1.005822 1.009266 1.019104 1.024786 1.042032 1.053679 1.065882 1.078285 1.088607 1.090660 1.110034 1.123278 1.130706 1.151175 1.154354 1.172437 1.181666 1.209930 1.232336 1.237618 1.256575 1.282931 1.305533 1.336544 1.384237 1.420713 1.434851 1.472596 1.523165 1.654263 1.718634 1.736967 1.766644 22.449788 22.478511 22.518355 22.546519 22.575951 22.606380 22.626352 22.649957 22.664797 22.669755 22.675858 22.701155 22.712374 41.484821 41.520388 41.534009 41.568284 29.119166 29.118576 29.118599 29.118273 15.960606 15.960353 15.960469 15.959922 15.959711 15.957070 15.957590 15.957261 15.956921 15.956693 15.956504 15.956703 15.956355 2.544044 2.518580 2.362904 2.512719 1.468838 1.489518 1.568554 1.440051 1.592848 1.532488 1.570541 1.573568 1.438760 1.400874 1.373671 1.433760 1.356653 1.388859 1.569723 1.273994 1.093490 1.013825 1.157650 1.190117 1.174620 1.134117 1.164503 1.272031 1.275928 1.576551 1.368640 1.543782 1.343107 1.278328 1.325983 1.334458 1.290309 1.339827 1.328557 1.270599 1.428654 1.252024 1.734924 1.711839 1.690532 1.938603 2.023133 2.182376 2.199047 2.192823 2.200386 1.436337 1.439682 1.477163 1.793135 1.272871 1.455827 1.149047 1.617078 1.414628 1.303068 1.160262 1.109357 1.275856 1.207832 1.225667 1.253308 1.394145 1.414053 1.250137 1.371429 1.313851 1.400508 1.191634 1.308261 1.186925 1.192746 1.479071 1.384529 1.387088 1.314118 1.453296 1.599531 1.526257 1.342232 1.387916 1.469479 1.581577 1.617019 1.488538 1.641006 1.539127 1.312810 1.624228 1.598453 1.741154 1.164679 1.530156 1.699105 1.327822 1.756756 1.349799 1.569833 1.830508 1.727060 1.579050 1.961398 1.881609 1.591666 1.549403 1.722150 1.874756 2.049374 1.577323 2.146586 2.315274 2.093492 2.117955 2.365284 2.334101 2.221322 2.147941 2.024912 2.133773 2.394553 2.142622 1.933683 1.886793 1.979675 1.883618 1.969144 2.209631 2.534021 2.335466 2.267573 2.058842 2.519455 2.402914 2.673006 2.664597 3.064152 2.683510 2.945224 3.025032 3.069613 2.917773 3.101999 2.935681 2.985130 2.970758 2.852590 2.778713 2.940933 2.921940 2.957288 2.704069 2.753788 2.794148 2.881658 2.883123 2.740239 2.884557 2.762643 2.591436 2.811746 2.673663 2.626132 2.638155 2.688932 2.667883 2.702557 2.738828 2.781584 2.728336 2.714345 2.889008 2.837299 2.810329 2.934640 2.804206 2.957070 3.008198 3.037496 2.924593 4.578689 4.744570 4.786293 5.174837 57.415051 57.412117 57.412717 57.412489 57.413164 57.399592 57.399883 57.396162 57.385824 57.374070 57.377476 57.378932 57.380669 105.852017 105.849031 105.849003 105.845434 8.067449633782D+02 PT3375.500S Mon Jan 8 04:33:59 2018 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.253684 -0.449158 -0.440944 -0.429532 -0.005480 -0.426790 -0.495858 -0.423934 -0.064904 -0.488319 -0.451456 -0.307161 -0.444596 -0.050797 -0.442539 -0.387859 -0.355609 0.206795 0.241842 0.198641 0.239985 0.223047 0.198253 0.244894 0.183451 0.235918 0.225674 0.231867 0.206500 0.195597 0.214943 0.236790 0.205989 0.189355 0.179908 0.220323 0.233086 0.212582 0.333508 0.336998 0.186636 0.192206 0.343834 0.00000 -9.94433 -9.93440 -9.93161 -9.92892 -9.89918 -9.89503 -9.89397 -9.89217 -9.88871 -9.88136 -9.87524 -9.87397 -0.92155 -0.92064 -0.90916 -0.90728 -0.73028 -0.71348 -0.70280 -0.69226 -0.65929 -0.63294 -0.59604 -0.55875 -0.53722 -0.52640 -0.51556 -0.50217 -0.49378 -0.45937 -0.45366 -0.44604 -0.43554 -0.42556 -0.41843 -0.39470 -0.38963 -0.38211 -0.37093 -0.36220 -0.35467 -0.34826 -0.34205 -0.33850 -0.33284 -0.32424 -0.31105 -0.30724 -0.30381 -0.29597 -0.29018 -0.28902 -0.28335 -0.28132 -0.27612 -0.26994 -0.26589 -0.25284 -0.24608 -0.21652 -0.21461 -0.20215 -0.18087 0.03659 0.04607 0.05641 0.07470 0.08098 0.09108 0.09248 0.09590 0.10192 0.10839 0.11352 0.11734 0.11979 0.12232 0.13398 0.13810 0.14389 0.14852 0.15257 0.15450 0.16077 0.16685 0.17222 0.17481 0.18065 0.18350 0.18911 0.19402 0.19887 0.20510 0.20953 0.21541 0.21857 0.22094 0.22533 0.23035 0.23283 0.23645 0.25010 0.25712 0.26479 0.26909 0.27496 0.28042 0.29305 0.29947 0.30893 0.31245 0.32186 0.32846 0.33298 0.34781 0.35042 0.35277 0.35845 0.36481 0.37012 0.37694 0.38779 0.39913 0.40278 0.40884 0.42449 0.42791 0.44040 0.44374 0.45297 0.45439 0.46846 0.47215 0.48447 0.49632 0.50772 0.50970 0.52186 0.52688 0.54783 0.55510 0.57021 0.59486 0.64256 0.65557 0.69424 0.72447 0.74867 0.76542 0.77597 0.79616 0.80085 0.85082 0.85664 0.86242 0.87075 0.88377 0.89313 0.90748 0.91547 0.92446 0.93845 0.95508 0.95845 0.96343 0.97651 0.98513 1.00582 1.00927 1.01910 1.02479 1.04203 1.05368 1.06588 1.07828 1.08861 1.09066 1.11003 1.12328 1.13071 1.15117 1.15435 1.17244 1.18167 1.20993 1.23234 1.23762 1.25657 1.28293 1.30553 1.33654 1.38424 1.42071 1.43485 1.47260 1.52317 1.65426 1.71863 1.73697 1.76664 22.44979 22.47851 22.51836 22.54652 22.57595 22.60638 22.62635 22.64996 22.66480 22.66976 22.67586 22.70115 22.71237 41.48482 41.52039 41.53401 41.56828 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 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0.000006205 -0.000004437 -0.000003473 -0.000000212 -0.000004384 0.000000990 0.000002993 0.000002522 -0.000004071 -0.000011341 -0.000005763 0.000007337 -0.000002430 -0.000000068 0.000000738 0.000001330 0.000002565 -0.000007021 -0.000004312 -0.000000492 0.000003534 -0.000003207 -0.000001810 0.000005191 0.000010184 -0.000003459 0.000003849 -0.000005336 -0.000009865 0.000000532 0.000004088 0.000002140 0.000005817 0.000008453 -0.000017821 -0.000001393 -0.000014193 220.1366999999999 AuxInfo=1/0/N:16,10,15,7,13,11,8,6,17,12,14,9,5,4,3,2,1/rA:43OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s8;s7;s9;s1s10;s11;s3s13;s14;s15;s4s16;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s2;s3;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000227193 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:16,10,15,7,13,11,8,6,17,12,14,9,5,4,3,2,1/rA:43OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s8;s7;s9;s1s10;s11;s3s13;s14;s15;s4s16;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s2;s3;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11737.inp" -scrdir="/scratch/" chk=000227193-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 000227193 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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| 0.000070 0.000020 0.110709 0.026374 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.681178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.7261469655 222 512 222 68 68 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 43 43 43 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 0 220.1366999999999 AuxInfo=1/0/N:16,10,15,7,13,11,8,6,17,12,14,9,5,4,3,2,1/rA:43OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s8;s7;s9;s1s10;s11;s3s13;s14;s15;s4s16;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s2;s3;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.205138 0.000000 7.785220 5.092572 0.000000 7.862942 9.098503 6.249824 0.000000 1.502931 4.316778 7.847829 8.872417 0.000000 2.480401 2.920383 6.676278 8.706529 1.533700 0.000000 2.429911 5.331134 9.201647 10.231495 1.548111 2.597851 0.000000 3.003427 2.404782 5.349473 7.504251 2.561764 1.542608 3.966372 0.000000 4.413863 1.484474 4.256038 7.740716 3.933732 2.565836 5.163446 1.534788 0.000000 2.411767 6.653073 10.024674 10.131284 2.432266 3.777281 1.549237 4.920410 6.256970 0.000000 5.388626 2.484676 2.920541 6.842217 5.144729 3.957292 6.513888 2.583257 1.543873 7.474286 0.000000 1.481654 6.462342 9.096121 8.757662 2.425991 3.581938 2.399509 4.403153 5.737679 1.542659 6.791585 0.000000 5.409391 3.873404 2.403113 5.479764 5.589076 4.590110 6.993550 3.210880 2.582364 7.701031 1.544976 6.738053 0.000000 6.822709 5.034889 1.483411 4.997827 7.056098 6.093680 8.495093 4.659177 3.945222 9.161529 2.566873 8.150320 1.536793 0.000000 7.314582 6.402358 2.484194 3.811960 7.829809 7.026393 9.246561 5.662415 5.162161 9.705052 3.958557 8.515175 2.582737 1.545856 0.000000 6.912838 6.978053 3.876391 2.411761 7.625639 7.109556 9.068284 5.759205 5.664096 9.315932 4.595095 8.056697 3.213000 2.588149 1.545637 0.000000 7.918284 8.443474 5.029977 1.472866 8.804519 8.390476 10.185992 7.128105 7.086249 10.270724 6.076161 8.906492 4.628785 3.943745 2.554678 1.530969 0.000000 2.103872 4.458027 8.043028 8.909672 1.111047 2.177120 2.197778 2.774242 4.212428 2.916544 5.255268 3.079779 5.805618 7.177687 8.013922 7.711903 8.937912 0.000000 3.439229 2.541859 7.046926 9.629412 2.168928 1.106909 2.838287 2.172446 2.791248 4.266577 4.248522 4.409925 5.177036 6.626197 7.713992 7.912434 9.260399 2.548600 0.000000 2.710245 3.325897 6.694683 8.818180 2.158457 1.109160 2.819663 2.182836 2.812270 3.894540 4.243284 3.545620 4.681826 6.215605 7.035912 7.220665 8.412413 3.083361 1.785207 0.000000 3.356797 5.513268 9.783862 11.052672 2.213099 3.132640 1.103270 4.481589 5.618647 2.224757 6.981715 3.381993 7.645219 9.123046 9.987671 9.832551 11.016519 2.427424 3.004626 3.543442 0.000000 2.941704 5.273802 9.144639 10.553268 2.187807 2.666348 1.106995 4.165478 5.124868 2.193723 6.571050 2.806064 7.039088 8.571912 9.318737 9.284696 10.384377 3.077213 2.840499 2.474071 1.790178 0.000000 3.384469 2.618531 5.654110 7.614090 2.807182 2.183500 4.261236 1.109046 2.153894 5.190794 2.816691 4.824805 3.614813 4.879633 5.961084 5.931865 7.352103 2.560051 2.524698 3.100487 4.579278 4.686742 0.000000 2.621138 3.379953 5.212848 6.559511 2.780799 2.166244 4.233565 1.105530 2.173978 4.874607 2.808134 4.034248 2.861160 4.309066 5.056520 4.974082 6.252834 3.076759 3.078940 2.518582 4.935740 4.459628 1.785684 0.000000 4.559651 2.127943 4.294669 7.907642 4.214781 2.779878 5.270243 2.174755 1.115708 6.330496 2.173431 5.726359 2.764047 4.153175 5.205219 5.839582 7.151157 4.744853 3.093203 2.565232 5.844341 5.013193 3.079863 2.542502 0.000000 3.369324 7.462218 10.879746 10.972644 3.410167 4.605156 2.226286 5.856031 7.104609 1.103894 8.383650 2.216529 8.587114 10.067108 10.569344 10.209544 11.104690 3.971066 5.017031 4.537619 2.742787 2.471240 6.208588 5.813901 7.060841 0.000000 2.852017 7.102535 10.499076 10.291014 2.838264 4.335569 2.193643 5.326487 6.759342 1.105424 7.884366 2.188358 8.146227 9.550995 10.104834 9.596706 10.554528 2.901799 4.761081 4.678698 2.472963 3.094243 5.377187 5.290114 6.988904 1.793090 0.000000 6.389464 2.669433 2.461661 7.473146 6.051508 4.739513 7.334632 3.519589 2.178189 8.390135 1.108569 7.757809 2.157215 2.706282 4.182953 5.114796 6.548508 6.195289 4.863758 4.926636 7.752237 7.291977 3.765653 3.847980 2.546541 9.257183 8.845310 0.000000 5.550625 2.759700 3.430082 6.848864 5.239985 4.236296 6.677864 2.779329 2.171527 7.615872 1.108860 7.015277 2.191605 2.881368 4.293849 4.704412 6.233467 5.113375 4.455249 4.768392 7.037845 6.901866 2.557288 3.070309 3.086251 8.598221 7.876128 1.784941 0.000000 2.128688 6.637839 9.069160 8.898457 3.021567 3.822360 2.850651 4.701831 5.847370 2.199481 6.942562 1.110630 6.791150 8.218462 8.508706 8.160771 8.938843 3.896467 4.670405 3.450547 3.914206 2.821991 5.333168 4.290466 5.621232 2.456617 3.091990 7.837888 7.330785 0.000000 2.098960 7.295934 9.541918 8.444669 3.277841 4.491933 3.370131 5.086905 6.472815 2.229481 7.366200 1.104033 7.158276 8.474632 8.690306 8.046582 8.766140 3.691355 5.364487 4.528636 4.243734 3.882259 5.401931 4.558560 6.516049 2.780442 2.453877 8.385864 7.517485 1.803380 0.000000 4.695339 4.274665 3.370528 4.844501 5.077568 4.347121 6.535132 2.958997 2.898343 7.069320 2.187579 6.022476 1.105523 2.163450 2.782577 2.837203 4.248224 5.236317 5.092427 4.526835 7.233937 6.704096 3.282171 2.306758 3.191928 7.991342 7.438984 3.078552 2.501029 6.164912 6.321444 0.000000 5.454963 4.109764 2.607298 5.788879 5.706017 4.630356 6.981449 3.495878 2.765417 7.673738 2.185972 6.651592 1.109488 2.152619 2.813428 3.615527 4.827918 6.122160 5.261659 4.455294 7.718736 6.866181 4.173624 3.095234 2.481104 8.461974 8.251782 2.560700 3.104637 6.522739 7.128119 1.784355 0.000000 7.083726 5.193362 2.129425 5.046148 7.244666 6.372658 8.742721 4.854861 4.264971 9.414444 2.779438 8.476803 2.176905 1.115043 2.177495 2.775399 4.182416 7.194352 6.840663 6.675256 9.283094 8.940790 4.819226 4.585300 4.726547 10.384069 9.686184 2.969978 2.645540 8.682048 8.753475 2.539634 3.079233 0.000000 8.413589 7.188913 2.652802 4.089993 8.895672 8.055298 10.324611 6.660427 6.052008 10.806814 4.732680 9.624355 3.514488 2.170551 1.112536 2.174461 2.745539 9.042533 8.688686 8.078521 11.040545 10.394164 6.898455 6.116759 6.110806 11.678083 11.190640 4.767619 4.992693 9.619666 9.785608 3.825625 3.755304 2.544034 0.000000 7.256496 6.531103 2.748091 4.167734 7.836514 6.990979 9.160080 5.770772 5.225253 9.593341 4.235230 8.350159 2.777682 2.170300 1.108601 2.196141 2.837836 8.170072 7.720808 6.826007 9.971757 9.116756 6.259955 5.118524 5.031777 10.377747 10.097778 4.418901 4.806698 8.201090 8.561271 3.046353 2.552253 3.087160 1.781913 0.000000 5.873400 6.527874 4.266853 2.613747 6.677504 6.273378 8.089819 5.014864 5.142375 8.263997 4.321017 6.976789 2.940425 2.885459 2.195774 1.105483 2.150288 6.804309 7.151472 6.371259 8.890366 8.323973 5.246474 4.120266 5.299738 9.145055 8.552018 5.028962 4.474524 7.088112 6.947217 2.254010 3.285020 3.166196 3.100309 2.538327 0.000000 7.179036 7.064984 4.138637 2.608935 7.798667 7.339126 9.297627 5.907973 5.869245 9.570577 4.693269 8.398033 3.550680 2.804230 2.190375 1.107936 2.153387 7.727220 8.076068 7.608189 9.975410 9.619499 5.873060 5.213780 6.237761 10.527480 9.740178 5.227332 4.542568 8.636629 8.358760 3.136934 4.219207 2.529954 2.556212 3.112029 1.778708 0.000000 6.123071 0.990930 4.753219 9.418064 5.281863 3.842586 6.252218 3.274477 2.027961 7.590737 2.596051 7.369120 4.017478 4.979689 6.407108 7.176913 8.634422 5.448880 3.445994 4.098450 6.426062 6.109116 3.506145 4.146939 2.427011 8.365240 8.074500 2.348338 2.971784 7.472837 8.208651 4.639722 4.195998 5.169754 7.085117 6.521042 6.857249 7.276661 0.000000 8.686559 5.990902 0.990726 6.302176 8.784483 7.641977 10.161412 6.282616 5.216059 10.958762 3.824628 10.001457 3.277396 2.031528 2.630800 4.046601 5.025865 8.937400 8.005882 7.680312 10.737440 10.125517 6.517626 6.118521 5.283440 11.826426 11.405782 3.325911 4.183153 9.985338 10.400295 4.141399 3.514881 2.409634 2.366691 3.008745 4.659193 4.222078 5.600755 0.000000 8.937054 9.031568 5.106963 2.137571 9.750857 9.255529 11.162572 7.927036 7.741903 11.310692 6.586494 9.971292 5.197368 4.217097 2.799975 2.179902 1.112846 9.850527 10.068782 9.295635 11.963213 11.352260 8.105714 7.126240 7.827007 12.161210 11.587219 6.916484 6.704750 10.007662 9.853809 4.985200 5.434011 4.359225 2.525878 3.194310 3.080630 2.512012 9.126082 4.884406 0.000000 7.905991 8.610503 5.217352 2.139727 8.861814 8.419917 10.159116 7.272984 7.197367 10.207156 6.322280 8.784828 4.795759 4.274511 2.809493 2.178949 1.112384 9.128219 9.329629 8.296696 11.056457 10.257805 7.653024 6.355031 7.091447 10.963586 10.586959 6.766576 6.656088 8.682591 8.664940 4.473144 4.737203 4.762317 3.089476 2.638506 2.503904 3.082743 8.790213 5.277489 1.802990 0.000000 8.621705 10.039259 7.032739 0.990266 9.703063 9.576927 11.017353 8.421017 8.660668 10.834006 7.779338 9.420060 6.378297 5.857915 4.561815 3.286342 2.031240 9.770952 10.525996 9.638297 11.869233 11.321897 8.564614 7.448145 8.770787 11.631677 10.998151 8.382297 7.822000 9.514952 9.043499 5.770443 6.603920 5.950304 4.718134 4.801515 3.519246 3.533261 10.349111 7.022058 2.425244 2.402391 0.000000 C13H26O4 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 0 220.1366999999999 AuxInfo=1/0/N:16,10,15,7,13,11,8,6,17,12,14,9,5,4,3,2,1/rA:43OOOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s8;s7;s9;s1s10;s11;s3s13;s14;s15;s4s16;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s2;s3;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4789596 0.1607222 0.1234997 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= 11935 NPrTT= 59088 LenC2= 9985 LenP2D= 30991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.67D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 215 215 215 215 215 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -810.396078125111 -810.487744632431 -0.091666507321 -810.780226222928 -0.292481590496 -810.793164608071 -0.012938385143 -810.800001471630 -0.006836863559 -810.800091841699 -0.000090370069 -810.800106994665 -0.000015152967 -810.800113876560 -0.000006881895 -810.800114003867 -0.000000127307 -810.800114068131 -0.000000064264 -810.800114091833 -0.000000023703 -810.800114094723 -0.000000002890 -810.800114094759 -0.000000000036 -810.800114094761 -0.000000000002 -810.800114095 14 8.067449820389e+02 -4.355997972800e+03 1.507726729701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082081. IVT= 169528 IEndB= 169528 NGot= 939524096 MDV= 632986688 LenX= 632986688 LenY= 632936963 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= 24753 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311925043. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 1.35D+02 1.54D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.87D+01 4.85D-01. 129 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 2.57D-02 1.24D-02. 129 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 5.34D-06 1.75D-04. 54 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 2.68D-10 1.72D-06. 3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 1.53D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 573 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.258 -1.905 165.973 1.871 1.499 122.154 232.001 -0.098 245.153 3.249 0.324 215.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2648.300S Mon Jan 8 04:45:16 2018 -18.75664 -18.75461 -18.74175 -18.73796 -9.94834 -9.94433 -9.93440 -9.93160 -9.92892 -9.89918 -9.89503 -9.89397 -9.89216 -9.88871 -9.88136 -9.87524 -9.87397 -0.92155 -0.92064 -0.90916 -0.90727 -0.73028 -0.71348 -0.70280 -0.69226 -0.65929 -0.63294 -0.59604 -0.55875 -0.53722 -0.52640 -0.51556 -0.50217 -0.49378 -0.45937 -0.45366 -0.44604 -0.43554 -0.42556 -0.41842 -0.39470 -0.38963 -0.38211 -0.37093 -0.36220 -0.35467 -0.34826 -0.34205 -0.33850 -0.33284 -0.32424 -0.31105 -0.30724 -0.30381 -0.29597 -0.29018 -0.28902 -0.28335 -0.28132 -0.27612 -0.26994 -0.26589 -0.25284 -0.24608 -0.21652 -0.21461 -0.20215 -0.18087 0.03659 0.04607 0.05641 0.07470 0.08098 0.09107 0.09249 0.09589 0.10192 0.10839 0.11352 0.11734 0.11979 0.12232 0.13398 0.13810 0.14389 0.14852 0.15257 0.15450 0.16077 0.16685 0.17222 0.17481 0.18066 0.18350 0.18911 0.19402 0.19887 0.20510 0.20953 0.21541 0.21857 0.22095 0.22533 0.23035 0.23283 0.23645 0.25010 0.25712 0.26479 0.26909 0.27496 0.28042 0.29305 0.29948 0.30893 0.31245 0.32186 0.32846 0.33298 0.34781 0.35042 0.35277 0.35845 0.36481 0.37012 0.37694 0.38779 0.39913 0.40278 0.40884 0.42449 0.42791 0.44040 0.44374 0.45297 0.45439 0.46846 0.47215 0.48447 0.49632 0.50773 0.50970 0.52187 0.52689 0.54783 0.55510 0.57021 0.59487 0.64256 0.65557 0.69424 0.72447 0.74867 0.76542 0.77597 0.79616 0.80085 0.85082 0.85664 0.86242 0.87075 0.88378 0.89313 0.90748 0.91548 0.92446 0.93844 0.95508 0.95845 0.96343 0.97651 0.98513 1.00582 1.00927 1.01911 1.02479 1.04203 1.05368 1.06588 1.07829 1.08861 1.09066 1.11003 1.12328 1.13071 1.15118 1.15435 1.17244 1.18167 1.20993 1.23234 1.23762 1.25657 1.28293 1.30553 1.33654 1.38424 1.42071 1.43485 1.47259 1.52317 1.65427 1.71864 1.73697 1.76665 22.44979 22.47851 22.51836 22.54652 22.57595 22.60638 22.62635 22.64996 22.66480 22.66975 22.67586 22.70115 22.71237 41.48482 41.52039 41.53401 41.56828 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283859 -0.468558 -0.463313 -0.450778 -0.010719 -0.410589 -0.481269 -0.402820 -0.051721 -0.458301 -0.432252 -0.294230 -0.430444 -0.035499 -0.423823 -0.377848 -0.333274 0.204598 0.238539 0.192212 0.231594 0.216294 0.197204 0.241667 0.175740 0.223081 0.223165 0.228580 0.201255 0.187808 0.216400 0.231480 0.202529 0.180063 0.178006 0.212814 0.232013 0.212570 0.331416 0.331927 0.184491 0.191092 0.342759 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 O O O O C C C C C C C C C C C C C -0.283859 -0.137142 -0.131385 -0.108020 0.193878 0.020161 -0.033382 0.036050 0.124019 -0.012054 -0.002416 0.109978 0.003566 0.144564 -0.033003 0.066735 0.042309 0.00000 8.55044151e-01 2.81009237e-01 6.10670850e-01 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437.0760 469.6638 487.3984 507.9902 540.7061 572.7392 636.7162 731.8344 760.7286 771.5768 787.5188 844.6599 853.7068 859.2048 880.9768 898.4326 910.0591 924.3036 949.7565 973.2366 983.6733 997.1190 1011.3749 1015.9632 1032.0777 1047.2354 1054.6198 1055.9809 1066.1097 1075.4156 1084.0815 1093.1662 1110.3880 1128.0842 1142.5443 1156.3164 1167.4011 1171.7163 1173.8423 1209.4676 1218.2021 1236.8478 1240.3155 1250.9735 1259.6551 1269.2575 1272.4206 1280.7756 1288.0366 1291.0496 1300.6886 1304.3298 1311.4977 1320.7216 1329.3111 1330.3285 1340.3361 1353.1304 1363.2345 1368.1225 1395.2745 1397.0495 1415.1549 1441.4350 1447.1834 1456.2152 1461.2882 1462.1632 1468.7134 1469.3720 1471.7587 1486.8884 1490.4054 2912.0954 2922.9396 2924.9882 2947.0671 2951.5311 2956.0759 2970.6959 2972.6636 2972.9863 2981.3832 2982.6512 2995.2311 2996.5698 3008.4442 3015.3634 3026.5392 3035.0791 3054.0529 3058.6899 3061.6654 3065.6650 3071.4688 3085.0690 3557.6384 3559.3488 3566.7195 3.3573 4.9218 3.5564 3.6297 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