Gaussian 09 GINC-KIMIK2029 CBGUSER 000284614 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.15749999999986 0 1 AuxInfo=1/0/N:18,14,15,19,20,13,10,12,9,7,11,16,17,6,8,4,5,1,2,3/E:(2,3)/CRV:6.3,8.3,12.3,13.3,16.1,17.1/rA:42OOOO1O1CCCCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s7;s6s8;s8s9;s7;s8s12;s6;s6;s2s4s9;s3s5s11;s12;s2;s3;s7;s9;s10;s10;s11;s13;s14;s14;s14;s15;s15;s15;s1;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18047.inp" -scrdir="/scratch/" chk=000284614.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284614 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 8 33 16 19 17 20 16 17 7 10 14 15 9 12 21 10 11 13 11 16 22 23 24 17 25 13 18 26 27 28 29 30 31 32 34 35 36 37 38 39 40 41 42 1.4146 0.9951 1.3804 1.4525 1.3743 1.4548 1.2067 1.2138 1.5761 1.5564 1.5369 1.5363 1.5577 1.5236 1.1101 1.5472 1.5802 1.512 1.5462 1.5175 1.1261 1.1025 1.1062 1.5042 1.1307 1.3435 1.4821 1.0788 1.0969 1.0946 1.0956 1.096 1.0956 1.0968 1.0996 1.1007 1.0995 1.0946 1.0947 1.0946 1.0948 1.095 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 8 16 17 7 7 7 10 10 14 6 6 6 9 9 12 1 1 1 10 10 11 7 7 7 11 11 16 6 6 6 8 8 23 8 8 8 9 9 17 7 7 13 8 8 12 6 6 6 27 27 28 6 6 6 30 30 31 2 2 4 3 3 5 12 12 12 34 34 35 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 33 19 20 10 14 15 14 15 15 9 12 21 12 21 21 10 11 13 11 13 13 11 16 22 16 22 22 8 23 24 23 24 24 9 17 25 17 25 25 13 18 18 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 9 9 5 11 11 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 111.4067 116.5846 116.7087 108.0612 108.8116 110.157 110.402 110.5632 108.8258 108.8768 108.2419 110.2203 107.4471 109.6067 112.3498 112.0947 111.1012 107.7358 108.8521 109.6222 107.3113 109.9012 110.6376 108.4868 110.5147 110.2028 107.0375 109.6392 111.7653 111.2331 110.8112 108.4985 104.7697 108.0209 110.7034 107.0839 113.8684 110.0645 106.8999 114.0038 119.3036 126.6886 113.4763 118.4323 128.0914 111.6598 111.7683 111.3216 107.461 107.1293 107.2453 111.1576 111.5841 112.2306 107.0436 107.1547 107.3946 121.648 108.5994 129.7422 121.3069 111.2846 127.4061 111.481 111.2155 112.3608 107.2177 107.2581 107.028 109.183 109.9407 102.653 110.6046 111.9983 112.1531 109.0093 102.4978 110.0173 111.9509 110.7359 112.2925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 19 19 16 16 16 20 20 17 17 17 10 10 10 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 7 7 7 10 10 10 15 15 15 7 7 7 10 10 10 14 14 14 6 6 6 12 12 12 21 21 21 6 6 9 9 21 21 1 1 1 11 11 11 13 13 13 1 1 1 10 10 10 13 13 13 1 1 10 10 11 11 7 7 7 16 16 16 22 22 22 7 7 11 11 22 22 8 8 9 9 25 25 7 7 18 18 7 7 7 13 13 13 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 8 8 8 16 16 19 19 19 17 17 20 20 20 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 10 11 13 4 9 37 38 39 5 11 40 41 42 9 12 21 9 12 21 9 12 21 8 23 24 8 23 24 8 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 16 22 11 16 22 11 16 22 13 18 13 18 13 18 6 23 24 6 23 24 6 23 24 9 17 25 9 17 25 9 17 25 12 26 12 26 12 26 8 17 25 8 17 25 8 17 25 2 4 2 4 2 4 3 5 3 5 3 5 8 26 8 26 34 35 36 34 35 36 63.7583 -58.2778 -175.5544 0.4507 -178.4864 66.4901 -55.016 -174.5252 -2.5723 176.9042 -67.5969 173.6307 54.0088 60.3198 -56.1887 -179.4239 -179.7826 63.7089 -59.5263 -60.5609 -177.0695 59.6954 1.3749 -121.901 121.3791 -117.517 119.2071 2.4872 122.0023 -1.2737 -117.9935 -61.4991 58.9139 178.818 56.9351 177.3482 -62.7478 178.451 -61.136 58.7681 -178.3507 -58.9382 61.6591 62.2798 -178.3077 -57.7104 -59.1377 60.2748 -179.1278 -61.7466 175.9361 58.8039 55.2692 -67.048 175.8198 177.6189 55.3017 -61.8305 58.7425 -121.9332 -58.6878 120.6365 -179.3203 0.004 174.3073 -61.8562 52.6475 -62.3816 61.4549 175.9586 54.7186 178.5551 -66.9412 -175.0158 59.6855 -56.4992 61.0813 -64.2174 179.5979 -57.4808 177.2205 61.0358 179.7323 -0.2374 -58.0404 121.99 60.0229 -119.9467 0.9043 124.3046 -115.6927 123.2943 -113.3053 6.6974 -118.604 4.7963 124.799 -60.9548 120.2219 177.0874 -1.7358 57.0663 -121.7569 149.9833 -30.5798 28.0535 -152.5096 -93.7179 85.719 -0.459 179.5071 -179.7242 0.2419 59.6514 -59.9515 -179.909 -121.1183 119.2788 -0.6787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12514 LenP2D= 40640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.04D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00265 0.00294 0.00375 0.00535 0.00746 0.00816 0.00988 0.01003 0.01120 0.01446 0.01604 0.01721 0.01948 0.02034 0.02411 0.02528 0.03736 0.03857 0.04120 0.04240 0.04465 0.04773 0.04840 0.04887 0.04947 0.05129 0.05268 0.05381 0.05415 0.05540 0.05552 0.05592 0.05976 0.06168 0.07024 0.07235 0.07369 0.07901 0.08148 0.08415 0.09131 0.10104 0.10154 0.10176 0.10205 0.10588 0.10647 0.12052 0.13983 0.15126 0.15745 0.15914 0.15982 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16032 0.16056 0.16240 0.16600 0.16824 0.17612 0.19403 0.22889 0.23157 0.23988 0.24576 0.24916 0.24999 0.25141 0.25600 0.25926 0.26418 0.27297 0.27890 0.28101 0.28944 0.29163 0.29373 0.30128 0.30496 0.30718 0.31413 0.32600 0.32828 0.33050 0.33485 0.33611 0.33721 0.33784 0.34028 0.34135 0.34162 0.34204 0.34232 0.34251 0.34263 0.34272 0.34280 0.34287 0.34298 0.34468 0.34801 0.36084 0.37731 0.37948 0.42422 0.47984 0.49574 0.50811 0.51037 0.85195 1.00049 RFO step: Lambda=-2.55382866D-07. 1 2 0.00100758 0.00000087 0.00000084 0.00000015 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 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 2.75054 1.88712 2.64291 2.80333 2.62463 2.81018 2.36531 2.38473 2.99234 2.97412 2.93177 2.93310 2.97970 2.89015 2.08678 2.95436 2.99924 2.86230 2.94057 2.88294 2.08440 2.09282 2.08635 2.87576 2.09923 2.57032 2.84920 2.06701 2.08663 2.09273 2.09038 2.09008 2.09197 2.08865 2.09437 2.09416 2.08615 2.08433 2.08434 2.07679 2.08296 2.07601 2.08338 1.87019 2.01662 2.02410 1.87563 1.89682 1.93910 1.92775 1.93807 1.88642 1.90369 1.90781 1.91738 1.87517 1.90185 1.95687 1.96598 1.95611 1.89492 1.88512 1.89053 1.86768 1.90518 1.94664 1.89189 1.93946 1.93593 1.84384 1.92798 1.93854 1.93812 1.91327 1.87499 1.86894 1.90618 1.93845 1.86125 2.01113 1.89345 1.84619 1.96392 2.11507 2.20413 2.01410 2.07303 2.19604 1.94158 1.94080 1.92619 1.89155 1.87919 1.88232 1.91906 1.93923 1.96806 1.88065 1.86822 1.88516 2.13780 1.92717 2.21807 2.12061 1.98419 2.17808 1.94088 1.94081 1.94781 1.85728 1.88757 1.88594 1.92178 1.92640 1.82919 1.90300 1.94020 1.94262 1.91874 1.82596 1.92220 1.94341 1.90744 1.94495 1.25587 -0.87432 -2.93361 0.00836 -3.11657 1.08116 -1.02072 -3.11399 -0.03312 3.08305 -1.05291 -3.14133 1.04984 1.07633 -0.96927 -3.12335 -3.12047 1.11713 -1.03696 -1.04708 -3.09267 1.03643 -0.00656 -2.13348 2.07191 -2.07310 2.08316 0.00538 2.11749 -0.00944 -2.08722 -1.03898 1.07121 -3.12377 1.01457 3.12476 -1.07022 3.13799 -1.03500 1.05320 -3.01879 -0.93832 1.18100 1.17787 -3.02485 -0.90552 -0.93917 1.14130 -3.02256 -1.06575 3.06760 1.04481 1.00042 -1.14942 3.11097 3.12431 0.97447 -1.04832 1.03116 -2.12209 -1.03234 2.09760 -3.12150 0.00844 3.05383 -1.08760 0.93745 -1.05955 1.08220 3.10725 0.95758 3.09934 -1.15879 -3.03228 1.01394 -0.98950 1.07519 -1.16177 3.11798 -0.95686 3.08936 1.08592 -3.13982 0.00503 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0.00018 -0.00005 0.00005 0.00021 0.00007 0.00000 -0.00006 -0.00027 -0.00016 -0.00001 -0.00013 -0.00005 0.00023 0.00012 0.00002 -0.00011 -0.00021 0.00028 0.00016 -0.00017 -0.00002 -0.00005 0.00006 0.00006 0.00003 -0.00009 -0.00005 -0.00014 -0.00002 0.00009 0.00011 0.00002 0.00005 0.00002 -0.00018 0.00004 0.00007 0.00001 -0.00018 0.00005 0.00011 -0.00034 0.00011 0.00024 -0.00013 -0.00008 -0.00005 -0.00003 0.00011 0.00020 0.00007 0.00007 -0.00002 -0.00010 -0.00002 0.00001 0.00013 0.00010 0.00005 -0.00004 -0.00011 -0.00011 -0.00069 -0.00041 -0.00032 -0.00003 0.00065 -0.00014 -0.00011 -0.00014 -0.00026 0.00000 0.00113 0.00105 0.00111 0.00030 0.00039 0.00042 0.00040 0.00048 0.00051 0.00041 0.00050 0.00052 -0.00034 -0.00017 -0.00024 -0.00051 -0.00034 -0.00041 -0.00050 -0.00033 -0.00039 -0.00019 -0.00020 -0.00029 0.00002 0.00000 -0.00008 -0.00007 -0.00009 -0.00017 -0.00054 -0.00045 -0.00055 -0.00056 -0.00047 -0.00056 -0.00050 -0.00041 -0.00051 0.00024 0.00007 0.00024 0.00030 0.00013 0.00030 0.00024 0.00007 0.00023 -0.00005 -0.00017 0.00005 -0.00007 -0.00003 -0.00015 0.00046 0.00032 0.00057 0.00021 0.00007 0.00031 0.00014 0.00000 0.00024 0.00033 0.00004 0.00041 0.00040 0.00010 0.00048 0.00032 0.00003 0.00040 -0.00014 -0.00028 0.00020 0.00006 0.00003 -0.00011 -0.00046 -0.00038 -0.00031 -0.00016 -0.00008 -0.00001 -0.00053 -0.00046 -0.00038 0.00203 0.00276 0.00182 0.00255 0.00206 0.00279 0.00062 0.00088 0.00047 0.00073 0.00022 0.00049 -0.00026 -0.00010 -0.00013 0.00003 0.00025 0.00043 0.00026 0.00011 0.00029 0.00013 2.75050 1.88723 2.64326 2.80311 2.62516 2.80992 2.36534 2.38467 2.99211 2.97431 2.93197 2.93312 2.97943 2.89027 2.08677 2.95432 2.99948 2.86216 2.94044 2.88289 2.08450 2.09275 2.08628 2.87556 2.09932 2.57029 2.84921 2.06698 2.08655 2.09269 2.09032 2.09004 2.09191 2.08862 2.09433 2.09411 2.08607 2.08432 2.08432 2.07678 2.08295 2.07602 2.08338 1.87055 2.01656 2.02406 1.87577 1.89690 1.93894 1.92772 1.93799 1.88647 1.90357 1.90796 1.91737 1.87508 1.90201 1.95678 1.96612 1.95595 1.89501 1.88491 1.89070 1.86763 1.90524 1.94685 1.89195 1.93945 1.93587 1.84357 1.92782 1.93854 1.93800 1.91322 1.87522 1.86906 1.90620 1.93834 1.86104 2.01141 1.89361 1.84602 1.96390 2.11503 2.20419 2.01417 2.07306 2.19595 1.94153 1.94066 1.92617 1.89164 1.87930 1.88234 1.91911 1.93925 1.96789 1.88069 1.86829 1.88518 2.13762 1.92723 2.21819 2.12027 1.98429 2.17832 1.94075 1.94072 1.94776 1.85725 1.88768 1.88614 1.92186 1.92647 1.82917 1.90290 1.94018 1.94262 1.91886 1.82606 1.92225 1.94337 1.90733 1.94484 1.25518 -0.87473 -2.93392 0.00833 -3.11592 1.08102 -1.02083 -3.11413 -0.03338 3.08306 -1.05178 -3.14028 1.05095 1.07663 -0.96888 -3.12293 -3.12007 1.11761 -1.03644 -1.04667 -3.09218 1.03696 -0.00690 -2.13366 2.07168 -2.07361 2.08282 0.00497 2.11699 -0.00976 -2.08761 -1.03917 1.07101 -3.12405 1.01459 3.12476 -1.07030 3.13792 -1.03509 1.05303 -3.01934 -0.93877 1.18046 1.17731 -3.02532 -0.90609 -0.93967 1.14089 -3.02307 -1.06551 3.06767 1.04505 1.00072 -1.14929 3.11127 3.12455 0.97454 -1.04808 1.03111 -2.12226 -1.03228 2.09753 -3.12153 0.00829 3.05429 -1.08728 0.93801 -1.05934 1.08227 3.10757 0.95773 3.09934 -1.15855 -3.03195 1.01398 -0.98908 1.07559 -1.16166 3.11846 -0.95654 3.08939 1.08633 -3.13996 0.00475 -0.99953 2.14518 1.02877 -2.10971 -0.02006 2.17571 -2.04221 2.13435 -1.95307 0.11220 -2.10360 0.09217 2.15744 -1.03434 2.12559 3.11844 -0.00481 1.01769 -2.10557 2.58400 -0.58371 0.40486 -2.76286 -1.68678 1.42869 -0.00996 3.12827 -3.13905 -0.00082 1.05447 -1.01178 -3.11926 -2.10062 2.11632 0.00884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000024 0.005285 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.530420e-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 R42 R43 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 8 33 16 19 17 20 16 17 7 10 14 15 9 12 21 10 11 13 11 16 22 23 24 17 25 13 18 26 27 28 29 30 31 32 34 35 36 37 38 39 40 41 42 1.4555 0.9986 1.3986 1.4835 1.3889 1.4871 1.2517 1.2619 1.5835 1.5738 1.5514 1.5521 1.5768 1.5294 1.1043 1.5634 1.5871 1.5147 1.5561 1.5256 1.103 1.1075 1.104 1.5218 1.1109 1.3602 1.5077 1.0938 1.1042 1.1074 1.1062 1.106 1.107 1.1053 1.1083 1.1082 1.1039 1.103 1.103 1.099 1.1023 1.0986 1.1025 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 8 16 17 7 7 7 10 10 14 6 6 6 9 9 12 1 1 1 10 10 11 7 7 7 11 11 16 6 6 6 8 8 23 8 8 8 9 9 17 7 7 13 8 8 12 6 6 6 27 27 28 6 6 6 30 30 31 2 2 4 3 3 5 12 12 12 34 34 35 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 33 19 20 10 14 15 14 15 15 9 12 21 12 21 21 10 11 13 11 13 13 11 16 22 16 22 22 8 23 24 23 24 24 9 17 25 17 25 25 13 18 18 12 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 9 9 5 11 11 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 107.1542 115.5438 115.9722 107.4655 108.6798 111.1023 110.452 111.0434 108.0839 109.0734 109.3097 109.8579 107.4394 108.9682 112.1202 112.6421 112.077 108.5709 108.0092 108.3191 107.0101 109.159 111.5342 108.3971 111.1227 110.9208 105.6445 110.4651 111.0703 111.0462 109.6222 107.4288 107.0826 109.2162 111.0653 106.6415 115.2295 108.4869 105.7791 112.5242 121.1847 126.2872 115.3997 118.7761 125.824 111.2445 111.1998 110.3625 108.3778 107.6696 107.8491 109.9538 111.1097 112.7616 107.7533 107.0414 108.0119 122.4868 110.419 127.0863 121.502 113.6855 124.7948 111.204 111.2 111.6014 106.4144 108.1496 108.0567 110.1101 110.3748 104.8048 109.034 111.1655 111.3037 109.9355 104.6197 110.1339 111.3492 109.2881 111.4377 -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 = -0.0001|-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 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 33 33 33 19 19 16 16 16 20 20 17 17 17 10 10 10 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 7 7 7 10 10 10 15 15 15 7 7 7 10 10 10 14 14 14 6 6 6 12 12 12 21 21 21 6 6 9 9 21 21 1 1 1 11 11 11 13 13 13 1 1 1 10 10 10 13 13 13 1 1 10 10 11 11 7 7 7 16 16 16 22 22 22 7 7 11 11 22 22 8 8 9 9 25 25 7 7 18 18 7 7 7 13 13 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 16 16 19 19 19 17 17 20 20 20 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 10 11 13 4 9 37 38 39 5 11 40 41 42 9 12 21 9 12 21 9 12 21 8 23 24 8 23 24 8 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 16 22 11 16 22 11 16 22 13 18 13 18 13 18 6 23 24 6 23 24 6 23 24 9 17 25 9 17 25 9 17 25 12 26 12 26 12 26 8 17 25 8 17 25 8 17 25 2 4 2 4 2 4 3 5 3 5 3 5 8 26 8 26 34 35 36 34 35 71.9561 -50.0948 -168.0833 0.4791 -178.5666 61.946 -58.4827 -178.4184 -1.8975 176.646 -60.3271 -179.9852 60.1514 61.6689 -55.5349 -178.9547 -178.7895 64.0066 -59.4132 -59.9933 -177.1971 59.3831 -0.3759 -122.2397 118.7119 -118.7798 119.3565 0.3081 121.3231 -0.5407 -119.5891 -59.529 61.3759 -178.9786 58.1306 179.0356 -61.3189 179.7937 -59.3014 60.3441 -172.9641 -53.762 67.6664 67.4868 -173.3111 -51.8827 -53.8103 65.3918 -173.1798 -61.0629 175.7605 59.8631 57.3197 -65.8569 178.2457 179.0099 55.8333 -60.0641 59.0814 -121.5865 -59.1485 120.1836 -178.8485 0.4836 174.9714 -62.315 53.7118 -60.708 62.0057 178.0325 54.8655 177.5792 -66.394 -173.737 58.0946 -56.694 61.604 -66.5644 178.647 -54.8242 177.0074 62.2188 -179.8982 0.2883 -57.2801 122.9064 58.9426 -120.8709 -1.1232 124.6808 -116.9924 122.298 -111.898 6.4288 -120.4969 5.3071 123.6339 -59.3797 121.6294 178.5692 -0.4216 58.1908 -120.8001 148.0172 -33.495 23.1702 -158.342 -96.6579 81.8299 -0.5558 179.2426 -179.8469 -0.0486 60.4024 -57.995 -178.7356 -120.363 121.2396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.15749999999986 AuxInfo=1/0/N:18,14,15,19,20,13,10,12,9,7,11,16,17,6,8,4,5,1,2,3/E:(2,3)/CRV:6.3,8.3,12.3,13.3,16.1,17.1/rA:42OOOO1O1CCCCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s7;s6s8;s8s9;s7;s8s12;s6;s6;s2s4s9;s3s5s11;s12;s2;s3;s7;s9;s10;s10;s11;s13;s14;s14;s14;s15;s15;s15;s1;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.946968 0.000000 4.305672 4.314142 0.000000 4.872244 2.260519 3.892380 0.000000 2.797566 5.853750 2.257298 4.966270 0.000000 3.803037 4.279565 4.206173 4.878163 4.307969 0.000000 3.975842 2.875582 4.052095 3.521660 4.600177 1.576123 0.000000 1.414628 4.706813 3.696598 4.028876 2.915755 2.536709 2.565652 0.000000 3.789929 2.354738 2.711743 2.469956 3.683542 2.549334 1.557668 2.529683 0.000000 2.457928 5.150042 3.975825 5.084241 3.277224 1.556427 2.535295 1.547174 2.961279 0.000000 2.471352 3.720434 2.377422 2.878516 2.440123 3.002252 2.541006 1.580156 1.546192 2.543734 0.000000 3.577157 3.582129 4.976394 3.590949 5.067404 2.511725 1.523560 2.389500 2.484081 2.886113 2.876473 0.000000 2.364439 4.482854 4.827636 3.858197 4.364425 2.900313 2.406567 1.512027 2.873296 2.500234 2.490988 1.343497 0.000000 4.716886 5.224913 5.741000 6.027629 5.691881 1.536906 2.531493 3.600212 3.900172 2.540143 4.400012 2.973371 3.510708 0.000000 4.818436 4.509681 3.893909 5.444989 4.426186 1.536283 2.552079 3.641088 2.995355 2.542114 3.629410 3.874387 4.309226 2.499216 0.000000 4.745703 1.380436 3.473618 1.206741 4.731866 3.903712 2.528930 3.634753 1.517526 4.377028 2.517572 3.003100 3.547006 5.058576 4.358195 0.000000 2.952615 4.651993 1.374268 3.886926 1.213781 3.689003 3.676701 2.537763 2.556496 3.025463 1.504234 4.288902 3.832037 5.180151 3.806432 3.560551 0.000000 4.887890 3.883447 6.280320 4.146484 6.524281 3.671244 2.593865 3.827376 3.634901 4.273122 4.247870 1.482081 2.526037 3.661343 4.963652 3.675464 5.701054 0.000000 7.105520 1.452542 5.422356 2.677488 7.046227 5.696552 4.233042 5.954370 3.716697 6.542504 4.924239 4.674465 5.569216 6.541409 5.939542 2.410427 5.845181 4.639472 0.000000 5.275966 5.598829 1.454835 5.201890 2.672298 5.347816 5.415588 4.899416 4.144601 5.012669 3.730658 6.387100 6.162903 6.849080 4.769593 4.860349 2.408813 7.717407 6.617640 0.000000 5.084017 2.513629 4.675835 3.840032 5.556042 2.219442 1.110090 3.675358 2.195247 3.510330 3.504232 2.199953 3.360285 2.773702 2.800892 2.737875 4.558699 2.684254 3.786187 5.997709 0.000000 4.485696 2.563827 2.221711 3.151359 3.699439 2.755692 2.192471 3.281906 1.126131 3.325933 2.204885 3.460330 3.885409 4.170793 2.570485 2.138336 2.565642 4.565794 3.936090 3.508915 2.532043 0.000000 2.758912 5.647266 3.573719 5.554248 2.677152 2.215996 3.307124 2.195773 3.372844 1.102528 2.797392 3.896797 3.465732 3.289080 2.539058 4.855453 2.684124 5.317123 7.063393 4.350729 4.219269 3.437455 0.000000 2.656338 6.071349 5.031525 5.976194 4.028730 2.212069 3.301375 2.168751 3.977651 1.106206 3.502629 3.308221 2.783333 2.526773 3.279907 5.321662 3.993133 4.527108 7.435436 5.993239 4.208213 4.406162 1.749603 0.000000 2.683181 3.862062 2.902923 2.344552 2.924106 4.006069 3.270288 2.196591 2.206504 3.506511 1.130662 3.224509 2.705735 5.304361 4.725359 2.496073 2.128368 4.404075 4.814129 4.184663 4.158141 2.987022 3.818885 4.337608 0.000000 2.488742 5.327164 5.660067 4.420805 4.934804 3.898101 3.454235 2.236784 3.866416 3.311598 3.291476 2.181047 1.078772 4.309645 5.339936 4.346081 4.563637 2.914343 6.269303 6.951437 4.342121 4.909156 4.233644 3.332222 3.229759 0.000000 4.507206 5.516560 6.269996 6.071527 6.007907 2.193124 2.795741 3.520537 4.229495 2.777876 4.566032 2.630031 3.061529 1.096918 3.472599 5.244017 5.539035 3.117912 6.744020 7.460976 3.144199 4.747318 3.724460 2.497878 5.312354 3.656433 0.000000 5.675479 5.060737 6.217981 6.237134 6.497353 2.192741 2.775057 4.456676 4.213892 3.507370 5.028505 3.366553 4.213660 1.094632 2.769017 5.186906 5.852416 3.718978 6.287596 7.339897 2.560679 4.383359 4.203787 3.613801 5.903075 5.036241 1.766923 0.000000 5.076833 6.201514 6.194474 6.972292 5.932269 2.187910 3.504711 4.148647 4.725496 2.818857 5.054703 3.968923 4.288781 1.095611 2.743524 6.001744 5.605426 4.702935 7.553149 7.144166 3.784066 4.861323 3.313778 2.540153 6.026891 5.010704 1.763951 1.763427 0.000000 5.166508 5.604673 4.506611 6.466573 4.707462 2.185630 3.518968 4.179584 3.999239 2.815307 4.386803 4.688913 4.968255 2.744043 1.096042 5.415416 4.343980 5.787078 7.032269 5.150157 3.805582 3.563005 2.553159 3.293712 5.513051 5.927228 3.755505 3.111366 2.531810 0.000000 5.766065 4.301034 4.510620 5.666347 5.388403 2.190598 2.798929 4.494368 3.371257 3.508471 4.353438 4.211847 4.923555 2.759487 1.095558 4.491751 4.642728 5.046705 5.646407 5.383610 2.595390 2.849088 3.626325 4.189987 5.378692 5.972875 3.782099 2.577586 3.096158 1.762228 0.000000 4.705205 4.276782 2.900639 5.026599 3.733485 2.199593 2.831192 3.606253 2.657768 2.795236 3.187633 4.206178 4.507593 3.476962 1.096825 4.004907 3.048766 5.411124 5.688889 3.702123 3.183276 1.945002 2.520986 3.733906 4.267029 5.547135 4.349781 3.789860 3.761169 1.764511 1.766843 0.000000 0.995142 6.351754 3.959475 5.277496 2.066998 4.141017 4.487973 2.004769 4.093480 2.703248 2.665042 4.362066 3.256326 5.181790 4.884087 5.137522 2.592967 5.746636 7.544289 4.702089 5.589553 4.582445 2.588446 2.985491 2.964159 3.478854 5.137189 6.156686 5.413497 5.118849 5.902926 4.618202 0.000000 5.548943 4.383764 6.869900 5.058667 7.141680 3.683797 2.890968 4.434999 4.216418 4.523929 4.969958 2.144618 3.251092 3.255088 4.904247 4.418466 6.340042 1.099642 5.168177 8.271919 2.716616 4.989830 5.570710 4.653218 5.299269 3.680859 2.698892 3.087996 4.258900 5.636981 4.842369 5.540035 6.377460 0.000000 5.532219 3.228415 6.309144 3.650896 6.876231 4.249028 2.889487 4.424437 3.637683 4.978223 4.473097 2.142150 3.239421 4.421802 5.343646 3.250113 5.923725 1.100707 3.727923 7.758004 2.717127 4.519875 5.946309 5.400283 4.499205 3.664958 4.054975 4.313657 5.505919 6.279722 5.287907 5.665807 6.341647 1.771248 0.000000 4.989678 4.773345 6.983128 4.644181 6.980997 4.485873 3.535896 4.184807 4.449827 4.811352 4.783036 2.155295 2.703766 4.388275 5.882740 4.415625 6.263381 1.099485 5.385801 8.417129 3.764834 5.464994 5.884912 4.899513 4.763085 2.658792 3.633780 4.562193 5.346067 6.641880 6.058928 6.320323 5.931486 1.770725 1.768959 0.000000 7.422527 2.086336 5.250962 2.747769 7.031650 6.306416 4.913572 6.367122 4.082315 7.026367 5.134865 5.429890 6.167615 7.310031 6.411673 2.734827 5.845131 5.565579 1.094566 6.301124 4.591377 4.156277 7.419767 7.990168 4.927430 6.858813 7.569708 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3.923190 6.416129 4.245782 6.615647 3.734466 2.645816 3.885540 3.690672 4.317222 4.308258 1.507734 2.559430 3.727703 5.050462 3.736591 5.786800 0.000000 7.187363 1.483457 5.594021 2.725234 7.151448 5.804856 4.327107 6.017865 3.777441 6.634168 4.979123 4.716840 5.594063 6.658746 6.088764 2.438419 5.927525 4.697450 0.000000 5.320661 5.824861 1.487082 5.315431 2.712412 5.416503 5.532144 4.953174 4.273970 5.062447 3.805193 6.507020 6.231934 6.923590 4.829650 5.017542 2.439150 7.883711 6.855767 0.000000 5.149358 2.575525 4.739966 3.920132 5.645574 2.216931 1.104275 3.700105 2.199461 3.515685 3.507952 2.197814 3.358203 2.777528 2.825060 2.769185 4.594842 2.738969 3.903148 6.118902 0.000000 4.563104 2.592117 2.313324 3.139486 3.833642 2.779815 2.191055 3.314698 1.103018 3.373529 2.205402 3.457927 3.874369 4.199306 2.626888 2.109887 2.623891 4.596125 3.985688 3.675640 2.512186 0.000000 2.796203 5.728827 3.563202 5.563735 2.770350 2.226367 3.317217 2.198525 3.399135 1.107471 2.788126 3.918279 3.459427 3.312791 2.563195 4.886740 2.705663 5.365819 7.158532 4.363449 4.224465 3.492434 0.000000 2.695047 6.122795 5.059668 5.981132 4.111089 2.223488 3.289301 2.167269 3.994520 1.104048 3.500397 3.295066 2.753478 2.547836 3.320137 5.339041 4.034776 4.527967 7.499731 6.040402 4.193500 4.444349 1.778694 0.000000 2.718340 3.875791 2.957833 2.306798 2.893729 3.995993 3.261504 2.182391 2.179825 3.494681 1.110864 3.242096 2.703410 5.319883 4.719355 2.489502 2.114061 4.450859 4.821046 4.246240 4.143121 2.945158 3.793025 4.318409 0.000000 2.539904 5.334196 5.741014 4.418247 4.950958 3.931936 3.460725 2.255155 3.879403 3.328958 3.315625 2.188149 1.093813 4.366730 5.388332 4.355086 4.606447 2.911272 6.266167 7.034668 4.344054 4.911223 4.252668 3.322005 3.251590 0.000000 4.613771 5.556524 6.323456 6.136460 6.119614 2.206276 2.790837 3.583939 4.254907 2.808643 4.597937 2.647571 3.106913 1.104199 3.492016 5.278162 5.602582 3.144594 6.819231 7.545406 3.122430 4.761463 3.758383 2.518467 5.334553 3.713468 0.000000 5.790278 5.139287 6.249567 6.342570 6.618619 2.208146 2.806993 4.531895 4.252469 3.541797 5.063611 3.433666 4.285710 1.107424 2.758696 5.247365 5.905994 3.829308 6.424593 7.412706 2.580998 4.397629 4.225673 3.646068 5.929184 5.122047 1.793517 0.000000 5.141453 6.290591 6.202132 7.040958 6.030161 2.196557 3.522372 4.183093 4.759628 2.821992 5.064483 4.002510 4.315208 1.106180 2.754199 6.052574 5.640109 4.769327 7.686256 7.182638 3.802879 4.899931 3.314571 2.547553 6.024001 5.052405 1.784481 1.789128 0.000000 5.293381 5.721929 4.570930 6.560398 4.932377 2.191821 3.544028 4.262879 4.072505 2.879673 4.452521 4.723817 5.007100 2.694227 1.106025 5.493661 4.460570 5.841856 7.189179 5.275796 3.804179 3.668507 2.644239 3.357256 5.557197 5.986202 3.727382 3.015864 2.469492 0.000000 5.837521 4.331101 4.458313 5.673317 5.490866 2.207321 2.792898 4.522759 3.341366 3.545056 4.318700 4.227789 4.932293 2.808861 1.107023 4.469834 4.635655 5.112225 5.730823 5.408477 2.580755 2.813145 3.656202 4.247640 5.317361 6.000587 3.821864 2.598730 3.179833 1.787589 0.000000 4.756920 4.491617 2.897398 5.153559 3.828185 2.226696 2.928930 3.643605 2.768555 2.797241 3.219602 4.297576 4.551485 3.500976 1.105267 4.139894 3.071128 5.556027 5.936943 3.744679 3.291425 2.103484 2.476445 3.733176 4.283146 5.605499 4.382384 3.814525 3.749834 1.778037 1.789916 0.000000 0.998622 6.350447 3.903266 5.160718 1.957696 4.198027 4.499186 1.993289 4.069831 2.769661 2.603742 4.391350 3.261416 5.284179 4.939162 5.090719 2.527051 5.789249 7.519222 4.630859 5.592827 4.575138 2.646987 3.094186 2.866806 3.512068 5.258144 6.256782 5.506264 5.258373 5.933501 4.606294 0.000000 5.632982 4.457232 7.010901 5.181246 7.253820 3.755803 2.955823 4.497252 4.289077 4.570469 5.036157 2.170335 3.283045 3.322473 5.005304 4.500770 6.436796 1.108294 5.273527 8.449697 2.796657 5.043752 5.625367 4.652709 5.349147 3.677297 2.708473 3.213532 4.330260 5.685772 4.942895 5.697984 6.438007 0.000000 5.637628 3.254865 6.468800 3.788463 6.986566 4.303781 2.939159 4.498126 3.698869 5.029721 4.552485 2.170201 3.287448 4.468966 5.421327 3.324796 6.025695 1.108184 3.778000 7.954497 2.761631 4.544896 6.002356 5.409596 4.572487 3.684703 4.064086 4.390909 5.559460 6.328165 5.324286 5.824205 6.386440 1.774971 0.000000 5.033356 4.792001 7.091541 4.704746 7.021707 4.541950 3.574007 4.212079 4.481755 4.836095 4.815000 2.171977 2.720048 4.466892 5.960878 4.450876 6.315916 1.103944 5.411897 8.546195 3.815178 5.474975 5.911682 4.884467 4.784417 2.629373 3.686127 4.694731 5.420444 6.693202 6.124967 6.440830 5.943850 1.791436 1.790294 0.000000 7.466842 2.131279 5.417205 2.734182 7.107149 6.407577 4.997943 6.401716 4.130156 7.103258 5.164822 5.455189 6.163210 7.423215 6.564079 2.741470 5.903951 5.609790 1.102978 6.540946 4.703912 4.211222 7.502138 8.040397 4.899494 6.823430 7.638545 7.260728 8.407567 7.662026 6.267208 6.233321 7.683529 6.263799 4.742540 6.274246 0.000000 7.126974 2.134608 6.166529 2.685048 7.450940 6.108286 4.544744 6.045849 4.135320 6.827503 5.167922 4.566818 5.395685 6.863332 6.639334 2.720449 6.287201 4.314938 1.102983 7.492789 4.216973 4.596028 7.467145 7.599726 4.846900 5.902343 6.845999 6.686419 7.934667 7.734467 6.366722 6.563633 7.568305 4.992393 3.315546 4.849879 1.796286 0.000000 8.034066 2.059514 6.305120 3.790754 7.978854 6.188186 4.781257 6.778830 4.460425 7.212189 5.811253 5.284488 6.316952 6.885175 6.346010 3.317530 6.731117 5.105210 1.098989 7.524369 4.123050 4.524636 7.743970 8.053114 5.782173 7.030948 7.105386 6.476685 7.903429 7.415018 5.805363 6.292068 8.378133 5.482378 4.142437 5.894264 1.816499 1.818003 0.000000 5.381538 6.390368 2.131701 5.496514 2.707265 6.169198 6.195945 5.268786 4.853422 5.617408 4.128456 6.987940 6.552353 7.691480 5.764746 5.443249 2.731001 8.364589 7.304728 1.102255 6.865900 4.435742 4.940961 6.542589 4.325303 7.230149 8.211527 8.254594 7.967891 6.215950 6.399675 4.711913 4.615755 9.029736 8.432360 8.922810 6.894980 7.849886 8.070775 0.000000 6.283627 5.799157 2.059847 5.566039 3.777066 5.910635 5.926409 5.763449 4.639620 5.809825 4.496456 7.034266 6.937205 7.396241 5.133927 5.210399 3.312540 8.326362 6.724590 1.098578 6.340722 3.862276 5.159761 6.833289 4.919697 7.799962 8.095954 7.743841 7.692060 5.620833 5.513226 4.032682 5.657389 8.854630 8.279666 9.068789 6.320550 7.480819 7.293278 1.817556 0.000000 5.318468 6.480227 2.134368 6.106882 2.683618 5.310837 5.738872 5.026126 4.704250 4.855980 4.166420 6.747195 6.416711 6.731797 4.608516 5.691122 2.732888 8.183392 7.634841 1.102476 6.364289 4.089497 3.978755 5.737817 4.783724 7.225825 7.410230 7.279045 6.822253 4.828473 5.294649 3.561547 4.556745 8.655730 8.378988 8.850586 7.424669 8.271287 8.253922 1.798119 1.818696 0.000000 0.3880374 0.3328061 0.2533928 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= 240 240 240 240 241 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12475 LenP2D= 40366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.11D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 240 240 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -959.215795949768 -959.208095313469 0.007700636299 -959.517823836982 -0.309728523513 -959.549325319841 -0.031501482860 -959.678862708125 -0.129537388284 -959.682368987900 -0.003506279776 -959.682653395213 -0.000284407312 -959.682730610816 -0.000077215603 -959.682737263161 -0.000006652345 -959.682426174501 0.000311088660 -959.682426568887 -0.000000394386 -959.682426535834 0.000000033053 -959.682426704294 -0.000000168459 -959.682426718044 -0.000000013750 -959.682426719314 -0.000000001270 -959.682426719492 -0.000000000179 -959.682426719522 -0.000000000030 -959.682426720 17 9.561492997590e+02 -5.821253237888e+03 2.116383035985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.67257335e-01 7.09776385e-01 1.63207072e+00 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 8 8 8 8 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 -0.016690294 -0.014065542 -0.024720289 0.003198978 -0.008924542 0.016812392 0.011436301 0.010162994 0.004663426 -0.013711983 0.026415623 -0.062289674 -0.049824509 -0.042496092 -0.021163749 0.000964113 0.001007652 0.004409697 0.001402634 -0.005135532 0.000513259 -0.000474320 0.005520505 0.001275648 -0.008828251 0.008107820 0.007162401 0.001871269 -0.005920485 0.000969241 0.008262814 -0.001907616 -0.008375890 0.007889111 0.005336381 0.008101888 -0.014053999 -0.001199507 0.006512981 0.002517440 -0.002211630 -0.001154128 -0.001186181 0.000598261 0.002967536 0.003952205 -0.026190981 0.052664382 0.041809554 0.031269106 0.011803366 0.011099727 -0.000125078 -0.007059011 0.004225752 0.001468761 0.004276516 -0.001080172 0.005337277 0.004713260 -0.002983514 -0.001698861 -0.002731957 0.008749993 -0.000098847 -0.013443631 -0.003162229 0.003536868 0.000972722 0.002284232 0.001633414 -0.001991259 0.000291333 -0.005903793 0.010623915 0.003331626 -0.002818762 -0.008736060 0.001299056 -0.001189214 -0.004693904 0.005334105 0.003943850 0.005615435 -0.004285334 -0.004967113 0.002836387 -0.002745730 -0.005822628 0.001705939 0.005607869 0.003191863 0.004237557 -0.004838821 0.002157667 0.000133323 0.002951951 0.002870325 0.002815862 0.003098272 -0.001371315 0.004533779 0.002250079 0.004393257 0.001985915 0.000161427 -0.001380271 -0.003413732 -0.000680618 0.006795998 -0.001744507 0.003514511 0.003124239 -0.004660505 0.004075552 0.005845159 0.000007402 -0.006241637 0.001408436 -0.001505634 -0.005970105 0.002134761 0.003029630 -0.004822207 -0.002832407 0.002340073 0.062289674 0.012571200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -959.698000668161 -959.698009286590 -0.000008618429 -959.698009122411 0.000000164178 -959.698009333353 -0.000000210942 -959.698009344825 -0.000000011471 -959.698009347918 -0.000000003093 -959.698009348151 -0.000000000233 -959.698009348152 -0.000000000001 -959.698009348164 -0.000000000012 -959.698009348 9 9.551069910299e+02 -5.773743735136e+03 2.093279132620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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0.89664 1.13297 1.08902 1.19170 0.32729 0.29003 0.40030 1.13241 0.85926 0.95253 0.89221 1.08958 1.17232 1.15282 0.29686 0.36947 0.34854 1.13253 0.85915 0.97666 0.85616 1.14520 1.17460 1.05741 0.40347 0.36610 0.25531 1.13251 0.85918 0.97056 0.86835 1.16111 1.09347 1.12825 0.30658 0.35513 0.39377 1.17442 0.81396 0.72561 0.49139 0.85146 0.84614 0.85080 -0.09726 -0.05656 -0.04727 1.17435 0.81390 0.71485 0.71735 0.87491 0.84603 0.88972 0.14202 0.08419 0.13240 1.17448 0.81383 0.74076 0.51007 0.85005 0.83284 0.81859 0.07838 -0.01421 0.01281 1.17427 0.81387 0.71872 0.66522 0.87143 0.85216 0.91655 0.05055 0.05233 0.15711 1.17431 0.81405 0.71971 0.67922 0.89606 0.90405 0.85844 0.20730 0.22062 0.11429 1.17428 0.81390 0.71886 0.65643 0.82621 0.89857 0.91718 0.05309 0.08114 0.18008 1.17442 0.81396 0.75188 0.37514 0.90246 0.78838 0.87608 -0.15095 0.16191 -0.17448 1.17438 0.81394 0.74728 0.56282 0.88237 0.80561 0.92201 0.13318 0.23455 0.19301 1.17427 0.81421 0.72425 0.72860 0.89279 0.88851 0.92199 0.19910 0.20039 0.24294 1.17426 0.81421 0.72374 0.73157 0.90833 0.91687 0.88050 0.23850 0.23549 0.17729 1.17467 0.81375 0.80533 0.27088 0.75950 0.86069 0.80413 0.13179 0.10625 0.08632 1.17468 0.81376 0.80812 0.27936 0.92545 0.75169 0.74221 0.06998 0.11504 0.11335 1.17420 0.81428 0.72234 0.74925 0.87951 0.92107 0.93070 0.17330 0.23352 0.26132 1.17437 0.81432 0.75146 0.67330 0.90460 0.75753 0.96676 0.17470 0.09804 0.18775 1.17437 0.81430 0.75236 0.67723 0.70318 0.97447 0.94989 0.06876 0.19489 0.19169 0.51556 0.21412 0.50934 0.18288 0.51542 0.25818 0.51352 0.23802 0.49749 0.16360 0.51097 0.22022 0.51130 0.25056 0.51125 0.28322 0.51117 0.27390 0.51052 0.26994 0.51092 0.27120 0.51463 0.25685 0.46993 0.16950 0.50813 0.26281 0.50793 0.26377 0.50979 0.25664 0.50995 0.24672 0.50979 0.24862 0.51313 0.25420 0.50929 0.24160 0.51258 0.25117 0.50948 0.24598 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 O O O O 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 -0.465460 -0.271010 -0.266006 -0.226598 -0.268899 0.447307 -0.389723 0.182389 -0.272210 -0.588034 -0.319744 0.481204 -0.469164 -0.787055 -0.800762 0.186695 0.206356 -0.859502 -0.502827 -0.501153 0.270315 0.307771 0.226397 0.248462 0.338912 0.268806 0.238134 0.205534 0.214931 0.219539 0.217884 0.228525 0.360569 0.229057 0.228295 0.233568 0.243335 0.241595 0.232668 0.249111 0.236247 0.244541 0.00000 4.44016790e-01 8.59713442e-01 1.76081753e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1286 2.1852 4.4756 5.1068 -105.6342 -116.3197 -126.2576 -2.2131 -7.9875 0.2553 10.4363 -0.2492 -10.1871 -2.2131 -7.9875 0.2553 -27.0318 54.4688 8.6988 15.9354 52.8084 18.4051 -4.7870 5.4681 25.9769 4.9601 -2724.6501 -2302.0860 -1267.8912 -95.1067 -54.0648 76.3273 41.3087 19.0189 8.7355 -769.9802 -650.4018 -657.9269 36.8326 1.9701 -45.9616 0 -959.6980093 3.78E-9 5.306E-5 7.7591459,-0.1852967,-7.5738492,-1.645362,-5.9384887,0.1898133 C01 [X(C15H22O5)] 0.4440168 0.8597134 1.7608175 @ 0.000022115 0.000018711 -0.000007203 0.000097311 0.000091189 0.000044550 -0.000124594 0.000124912 0.000140778 -0.000002995 0.000050189 -0.000032326 -0.000013239 0.000019996 0.000040328 0.000023941 0.000117682 -0.000034862 -0.000064409 -0.000000873 0.000070058 0.000128275 -0.000042857 -0.000013447 0.000053524 -0.000071228 -0.000053135 -0.000096960 -0.000066221 -0.000026659 -0.000046191 0.000011048 0.000120538 0.000016805 -0.000008398 -0.000032499 -0.000059860 0.000007635 0.000018894 0.000059829 -0.000088650 0.000021985 -0.000008574 0.000023644 0.000039172 -0.000070956 -0.000141365 -0.000024432 0.000148821 -0.000145446 -0.000263092 0.000056178 -0.000001921 -0.000027487 -0.000001237 -0.000031909 0.000001578 0.000061476 0.000006147 -0.000040614 0.000004813 -0.000008757 0.000005427 -0.000023994 0.000020598 0.000025108 0.000024222 0.000009745 -0.000011026 0.000007559 0.000020879 0.000030782 -0.000004323 0.000012842 -0.000039180 0.000021459 -0.000004437 0.000021635 -0.000024229 0.000016223 0.000036227 -0.000027009 0.000007535 0.000008744 -0.000004708 0.000030432 0.000008865 -0.000006136 0.000025888 -0.000003100 -0.000025255 0.000002707 -0.000010241 0.000007589 0.000017737 -0.000024565 -0.000067715 -0.000019256 -0.000000606 -0.000017074 0.000005758 0.000014602 -0.000009676 -0.000025867 0.000024018 -0.000016746 -0.000010165 0.000036839 0.000016346 -0.000006820 -0.000015675 -0.000006751 0.000003600 0.000004103 -0.000002592 0.000000320 -0.000005814 -0.000002146 -0.000002347 -0.000008968 -0.000013280 0.000008817 -0.000020121 -0.000009614 0.000022283 -0.000019180 260.15749999999986 AuxInfo=1/0/N:18,14,15,19,20,13,10,12,9,7,11,16,17,6,8,4,5,1,2,3/E:(2,3)/CRV:6.3,8.3,12.3,13.3,16.1,17.1/rA:42OOOO1O1CCCCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s7;s6s8;s8s9;s7;s8s12;s6;s6;s2s4s9;s3s5s11;s12;s2;s3;s7;s9;s10;s10;s11;s13;s14;s14;s14;s15;s15;s15;s1;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000284614 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:18,14,15,19,20,13,10,12,9,7,11,16,17,6,8,4,5,1,2,3/E:(2,3)/CRV:6.3,8.3,12.3,13.3,16.1,17.1/rA:42OOOO1O1CCCCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s7;s6s8;s8s9;s7;s8s12;s6;s6;s2s4s9;s3s5s11;s12;s2;s3;s7;s9;s10;s10;s11;s13;s14;s14;s14;s15;s15;s15;s1;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18788.inp" -scrdir="/scratch/" chk=000284614-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 000284614 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000462 0.000122 0.096391 0.026691 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.203764e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.6595985577 244 568 244 76 76 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 42 42 42 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 0 260.15749999999986 AuxInfo=1/0/N:18,14,15,19,20,13,10,12,9,7,11,16,17,6,8,4,5,1,2,3/E:(2,3)/CRV:6.3,8.3,12.3,13.3,16.1,17.1/rA:42OOOO1O1CCCCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s7;s6s8;s8s9;s7;s8s12;s6;s6;s2s4s9;s3s5s11;s12;s2;s3;s7;s9;s10;s10;s11;s13;s14;s14;s14;s15;s15;s15;s1;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.044169 0.000000 4.374183 4.475666 0.000000 4.887721 2.324464 3.983081 0.000000 2.781370 5.980269 2.313698 4.944491 0.000000 3.882683 4.354853 4.232095 4.930969 4.414260 0.000000 4.046784 2.937827 4.124369 3.585942 4.690342 1.583477 0.000000 1.455521 4.771806 3.745721 4.033845 2.935470 2.577147 2.596126 0.000000 3.862854 2.402537 2.798447 2.489386 3.769215 2.574002 1.576790 2.562435 0.000000 2.512914 5.226976 4.003760 5.109906 3.363562 1.573838 2.545645 1.563380 2.993615 0.000000 2.524684 3.775658 2.437826 2.877027 2.469833 3.009517 2.553069 1.587128 1.556079 2.549002 0.000000 3.655915 3.605434 5.069489 3.645674 5.138675 2.539312 1.529401 2.431371 2.504155 2.906249 2.907706 0.000000 2.411844 4.503132 4.886737 3.868017 4.379648 2.916860 2.404753 1.514664 2.875509 2.495383 2.493932 1.360153 0.000000 4.814859 5.299120 5.778759 6.107038 5.809715 1.551428 2.547146 3.660295 3.936686 2.567150 4.428130 3.011949 3.554839 0.000000 4.903801 4.618678 3.894804 5.512644 4.561025 1.552127 2.585779 3.690591 3.036754 2.576890 3.644082 3.920113 4.338908 2.512165 0.000000 4.812911 1.398570 3.589687 1.251669 4.793857 3.941345 2.565075 3.668515 1.525585 4.414638 2.541605 3.030453 3.558118 5.109498 4.412501 0.000000 2.999985 4.741024 1.388892 3.878417 1.261944 3.728563 3.722560 2.563408 2.599220 3.065746 1.521789 4.345994 3.855468 5.236308 3.846613 3.601225 0.000000 4.970926 3.923190 6.416129 4.245781 6.615647 3.734466 2.645816 3.885540 3.690671 4.317222 4.308258 1.507734 2.559430 3.727702 5.050462 3.736590 5.786800 0.000000 7.187363 1.483457 5.594021 2.725234 7.151449 5.804856 4.327108 6.017865 3.777441 6.634168 4.979123 4.716840 5.594064 6.658746 6.088764 2.438419 5.927526 4.697450 0.000000 5.320661 5.824862 1.487082 5.315431 2.712413 5.416504 5.532144 4.953174 4.273970 5.062447 3.805193 6.507021 6.231934 6.923590 4.829651 5.017543 2.439150 7.883711 6.855767 0.000000 5.149357 2.575525 4.739967 3.920132 5.645575 2.216930 1.104275 3.700105 2.199461 3.515685 3.507951 2.197814 3.358203 2.777527 2.825060 2.769186 4.594842 2.738968 3.903148 6.118902 0.000000 4.563104 2.592118 2.313324 3.139485 3.833643 2.779815 2.191055 3.314698 1.103019 3.373530 2.205401 3.457927 3.874369 4.199307 2.626889 2.109887 2.623891 4.596125 3.985688 3.675640 2.512186 0.000000 2.796203 5.728828 3.563202 5.563735 2.770350 2.226367 3.317216 2.198525 3.399134 1.107471 2.788126 3.918279 3.459427 3.312792 2.563196 4.886740 2.705662 5.365819 7.158532 4.363450 4.224465 3.492434 0.000000 2.695047 6.122796 5.059669 5.981132 4.111090 2.223489 3.289301 2.167269 3.994520 1.104048 3.500398 3.295066 2.753478 2.547836 3.320137 5.339041 4.034776 4.527967 7.499731 6.040403 4.193500 4.444350 1.778695 0.000000 2.718340 3.875791 2.957833 2.306797 2.893730 3.995994 3.261504 2.182391 2.179825 3.494682 1.110865 3.242096 2.703410 5.319883 4.719355 2.489502 2.114061 4.450859 4.821046 4.246240 4.143121 2.945158 3.793025 4.318410 0.000000 2.539904 5.334196 5.741014 4.418247 4.950958 3.931937 3.460725 2.255155 3.879403 3.328959 3.315626 2.188149 1.093813 4.366729 5.388332 4.355085 4.606447 2.911271 6.266168 7.034669 4.344053 4.911223 4.252668 3.322006 3.251591 0.000000 4.613770 5.556524 6.323456 6.136459 6.119615 2.206276 2.790837 3.583940 4.254906 2.808644 4.597937 2.647571 3.106913 1.104199 3.492016 5.278162 5.602582 3.144594 6.819231 7.545406 3.122430 4.761463 3.758383 2.518468 5.334553 3.713468 0.000000 5.790277 5.139287 6.249568 6.342570 6.618620 2.208147 2.806993 4.531895 4.252470 3.541797 5.063611 3.433667 4.285710 1.107424 2.758697 5.247366 5.905995 3.829308 6.424593 7.412707 2.580998 4.397630 4.225674 3.646068 5.929184 5.122047 1.793517 0.000000 5.141453 6.290591 6.202132 7.040958 6.030162 2.196558 3.522373 4.183094 4.759629 2.821993 5.064483 4.002511 4.315209 1.106180 2.754199 6.052574 5.640109 4.769327 7.686256 7.182639 3.802879 4.899932 3.314572 2.547553 6.024002 5.052405 1.784481 1.789128 0.000000 5.293380 5.721930 4.570931 6.560398 4.932378 2.191821 3.544027 4.262878 4.072505 2.879673 4.452521 4.723817 5.007101 2.694228 1.106025 5.493661 4.460570 5.841856 7.189180 5.275796 3.804179 3.668507 2.644239 3.357256 5.557197 5.986202 3.727382 3.015864 2.469492 0.000000 5.837520 4.331102 4.458313 5.673317 5.490866 2.207320 2.792897 4.522758 3.341366 3.545055 4.318699 4.227789 4.932293 2.808861 1.107022 4.469834 4.635654 5.112225 5.730823 5.408477 2.580756 2.813145 3.656201 4.247640 5.317361 6.000587 3.821863 2.598731 3.179833 1.787589 0.000000 4.756919 4.491618 2.897398 5.153558 3.828185 2.226695 2.928929 3.643604 2.768554 2.797241 3.219601 4.297576 4.551485 3.500976 1.105267 4.139894 3.071127 5.556027 5.936943 3.744680 3.291425 2.103484 2.476444 3.733176 4.283147 5.605499 4.382384 3.814525 3.749834 1.778037 1.789915 0.000000 0.998622 6.350448 3.903267 5.160718 1.957696 4.198028 4.499186 1.993289 4.069831 2.769661 2.603743 4.391350 3.261415 5.284179 4.939162 5.090719 2.527052 5.789249 7.519222 4.630860 5.592827 4.575138 2.646987 3.094187 2.866806 3.512069 5.258145 6.256782 5.506265 5.258373 5.933501 4.606294 0.000000 5.632981 4.457232 7.010901 5.181246 7.253821 3.755803 2.955823 4.497252 4.289077 4.570469 5.036156 2.170335 3.283045 3.322473 5.005304 4.500770 6.436796 1.108294 5.273527 8.449698 2.796657 5.043752 5.625368 4.652709 5.349147 3.677296 2.708472 3.213533 4.330261 5.685773 4.942896 5.697984 6.438007 0.000000 5.637628 3.254865 6.468800 3.788463 6.986566 4.303781 2.939160 4.498127 3.698869 5.029722 4.552485 2.170202 3.287449 4.468967 5.421327 3.324795 6.025695 1.108184 3.778000 7.954498 2.761630 4.544896 6.002356 5.409597 4.572488 3.684703 4.064086 4.390910 5.559460 6.328166 5.324286 5.824205 6.386441 1.774971 0.000000 5.033356 4.792001 7.091542 4.704746 7.021708 4.541950 3.574008 4.212080 4.481755 4.836096 4.815000 2.171978 2.720049 4.466892 5.960879 4.450876 6.315916 1.103944 5.411898 8.546196 3.815178 5.474976 5.911683 4.884468 4.784418 2.629373 3.686127 4.694731 5.420445 6.693203 6.124968 6.440831 5.943850 1.791436 1.790294 0.000000 7.466841 2.131279 5.417205 2.734183 7.107149 6.407577 4.997943 6.401716 4.130156 7.103258 5.164821 5.455189 6.163210 7.423215 6.564079 2.741470 5.903951 5.609790 1.102978 6.540946 4.703912 4.211222 7.502137 8.040397 4.899493 6.823430 7.638545 7.260728 8.407567 7.662026 6.267207 6.233321 7.683529 6.263799 4.742540 6.274247 0.000000 7.126974 2.134608 6.166530 2.685048 7.450940 6.108286 4.544744 6.045849 4.135320 6.827503 5.167921 4.566818 5.395685 6.863332 6.639334 2.720449 6.287201 4.314937 1.102983 7.492790 4.216973 4.596028 7.467145 7.599727 4.846900 5.902343 6.845998 6.686419 7.934667 7.734468 6.366722 6.563633 7.568305 4.992393 3.315546 4.849879 1.796287 0.000000 8.034065 2.059513 6.305120 3.790754 7.978854 6.188186 4.781257 6.778830 4.460425 7.212189 5.811253 5.284488 6.316952 6.885175 6.346010 3.317530 6.731117 5.105209 1.098989 7.524369 4.123050 4.524636 7.743970 8.053114 5.782173 7.030948 7.105385 6.476685 7.903429 7.415018 5.805362 6.292068 8.378133 5.482378 4.142437 5.894264 1.816499 1.818004 0.000000 5.381538 6.390369 2.131701 5.496513 2.707265 6.169198 6.195944 5.268786 4.853422 5.617408 4.128456 6.987940 6.552353 7.691480 5.764746 5.443249 2.731000 8.364588 7.304728 1.102255 6.865900 4.435742 4.940961 6.542589 4.325303 7.230149 8.211527 8.254594 7.967891 6.215950 6.399675 4.711913 4.615755 9.029736 8.432360 8.922810 6.894980 7.849886 8.070775 0.000000 6.283627 5.799158 2.059848 5.566039 3.777066 5.910635 5.926409 5.763448 4.639620 5.809825 4.496456 7.034266 6.937205 7.396241 5.133928 5.210400 3.312539 8.326362 6.724590 1.098578 6.340723 3.862276 5.159761 6.833290 4.919697 7.799963 8.095955 7.743842 7.692060 5.620834 5.513226 4.032683 5.657389 8.854630 8.279666 9.068790 6.320549 7.480820 7.293278 1.817556 0.000000 5.318468 6.480227 2.134367 6.106881 2.683618 5.310836 5.738871 5.026125 4.704250 4.855980 4.166419 6.747195 6.416711 6.731797 4.608516 5.691122 2.732887 8.183392 7.634841 1.102475 6.364289 4.089496 3.978754 5.737817 4.783724 7.225825 7.410230 7.279046 6.822253 4.828473 5.294648 3.561547 4.556745 8.655730 8.378988 8.850586 7.424668 8.271287 8.253921 1.798119 1.818696 0.000000 C15H22O5 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 0 260.15749999999986 AuxInfo=1/0/N:18,14,15,19,20,13,10,12,9,7,11,16,17,6,8,4,5,1,2,3/E:(2,3)/CRV:6.3,8.3,12.3,13.3,16.1,17.1/rA:42OOOO1O1CCCCCCC3C3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1;s7;s6s8;s8s9;s7;s8s12;s6;s6;s2s4s9;s3s5s11;s12;s2;s3;s7;s9;s10;s10;s11;s13;s14;s14;s14;s15;s15;s15;s1;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3880375 0.3328061 0.2533928 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= 13530 NPrTT= 68382 LenC2= 12475 LenP2D= 40366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.11D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 240 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -959.236538907927 -959.142795565227 0.093743342700 -959.482948374889 -0.340152809662 -959.529398068782 -0.046449693893 -959.689081938362 -0.159683869580 -959.697146906433 -0.008064968071 -959.697802453781 -0.000655547348 -959.697924455691 -0.000122001910 -959.697937591907 -0.000013136216 -959.697968168753 -0.000030576846 -959.697968333798 -0.000000165046 -959.697968654311 -0.000000320512 -959.697969051394 -0.000000397084 -959.697969098736 -0.000000047341 -959.697969099948 -0.000000001212 -959.697969099961 -0.000000000013 -959.697969100050 -0.000000000089 -959.697969100045 0.000000000005 -959.697969100 18 9.551072638694e+02 -5.773743853035e+03 2.093279021507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086206. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 2.08D+02 4.69D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 7.73D+01 2.64D+00. 126 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 2.08D-01 3.35D-02. 126 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 8.81D-05 5.77D-04. 75 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 6.57D-09 7.07D-06. 3 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 6.07D-13 1.03D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 5.83D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 584 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.068 0.127 165.975 2.928 5.256 156.217 306.340 14.636 259.380 34.373 17.600 298.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4514.200S 2018-03-29T16:45:45.000+02:00 -18.82391 -18.81127 -18.77599 -18.76477 -18.73751 -10.04261 -10.02968 -9.96160 -9.96037 -9.95445 -9.92705 -9.92510 -9.91933 -9.91266 -9.90366 -9.89049 -9.88741 -9.88576 -9.88437 -9.88083 -1.02468 -1.01187 -0.94525 -0.93384 -0.91363 -0.79814 -0.72810 -0.71200 -0.69664 -0.67348 -0.65455 -0.63030 -0.61658 -0.61032 -0.58280 -0.53946 -0.51901 -0.50704 -0.49443 -0.47458 -0.46989 -0.43812 -0.43631 -0.42702 -0.42370 -0.41989 -0.41343 -0.41083 -0.40561 -0.39001 -0.38295 -0.37641 -0.37501 -0.36781 -0.36389 -0.36102 -0.35747 -0.34814 -0.33945 -0.33533 -0.32305 -0.31573 -0.31408 -0.30901 -0.30780 -0.30609 -0.28979 -0.27586 -0.27365 -0.27008 -0.26255 -0.25985 -0.23288 -0.23096 -0.21063 -0.19815 -0.06123 -0.04879 -0.01454 0.02560 0.03544 0.06730 0.07611 0.08029 0.09189 0.09639 0.10353 0.10728 0.11428 0.12035 0.12276 0.12803 0.13779 0.13900 0.14308 0.15006 0.15099 0.15518 0.15921 0.16036 0.16187 0.16659 0.17106 0.17306 0.18182 0.18596 0.18908 0.19373 0.20048 0.20210 0.20943 0.21590 0.21998 0.22285 0.23215 0.23524 0.24018 0.24578 0.25106 0.25836 0.26120 0.26546 0.27652 0.28450 0.29502 0.30028 0.30531 0.30744 0.31814 0.32161 0.33233 0.33537 0.35651 0.36123 0.36648 0.37530 0.37933 0.38431 0.39285 0.40475 0.41608 0.41758 0.42777 0.44054 0.44764 0.46124 0.47309 0.48181 0.48972 0.49389 0.50095 0.50928 0.51898 0.52669 0.52817 0.53882 0.55019 0.55439 0.57372 0.58882 0.59945 0.63166 0.65412 0.65476 0.67530 0.68298 0.70189 0.71333 0.72934 0.74561 0.75411 0.79312 0.80823 0.82072 0.82523 0.82972 0.83855 0.85134 0.85703 0.87819 0.88120 0.91251 0.92247 0.93688 0.94463 0.96882 0.98140 1.00026 1.02585 1.02787 1.03472 1.04354 1.04959 1.05442 1.06218 1.06378 1.07723 1.08738 1.09870 1.10707 1.12186 1.13285 1.13992 1.15670 1.17713 1.18338 1.19389 1.20700 1.22136 1.25042 1.28097 1.29944 1.31899 1.35338 1.37815 1.39411 1.42491 1.51866 1.65136 1.67744 1.68324 1.74373 1.79337 1.85413 22.35603 22.45789 22.48680 22.49840 22.50504 22.57578 22.59106 22.63900 22.65174 22.67087 22.69417 22.69695 22.70910 22.75776 22.76988 41.49696 41.51201 41.53782 41.56493 41.61847 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 O O O O 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 -0.465459 -0.270899 -0.266056 -0.226458 -0.268956 0.446999 -0.389876 0.182156 -0.271819 -0.587641 -0.319758 0.481530 -0.469037 -0.786855 -0.800754 0.186252 0.206501 -0.859613 -0.502794 -0.501179 0.270338 0.307650 0.226278 0.248369 0.338892 0.268758 0.238095 0.205506 0.214909 0.219529 0.217889 0.228487 0.360567 0.229057 0.228306 0.233584 0.243345 0.241603 0.232665 0.249117 0.236248 0.244522 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O C C C C C C C C C C C C C C C -0.104891 -0.270899 -0.266056 -0.226458 -0.268956 0.446999 -0.119537 0.182156 0.035831 -0.112993 0.019134 0.481530 -0.200279 -0.128345 -0.134850 0.186252 0.206501 -0.168665 0.214818 0.228709 0.00000 5.47107924e-01 7.68193870e-01 1.77402283e+00 1.87067854e+02 1.26869752e-01 1.65974668e+02 2.92760753e+00 5.25637834e+00 1.56217454e+02 -14.2334 -10.8222 -0.0006 -0.0006 0.0001 4.4589 24.3518 41.1764 55.5825 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1537 41.1642 55.5455 75.8676 91.0050 105.0635 106.2818 112.6729 132.7306 144.1153 169.2920 175.1816 182.8920 214.5138 234.1371 245.6551 255.9367 259.2330 278.4885 290.5728 299.1559 325.2590 345.5077 357.0970 375.1722 423.4409 427.1742 450.4824 453.5183 505.5946 518.4983 549.4891 572.4916 587.5625 597.3557 620.5392 683.4453 711.6759 747.8435 799.2150 806.7619 817.6056 830.7154 878.2628 893.1776 914.6984 922.4268 938.7388 949.4192 957.8444 979.9771 982.2510 997.7078 1012.0335 1026.1129 1046.0155 1057.9848 1088.7991 1093.3683 1113.4955 1113.7246 1141.1853 1147.8356 1148.9665 1153.6993 1159.6349 1171.2537 1182.8733 1203.7683 1214.1439 1224.7316 1245.1667 1258.7540 1273.2425 1278.1454 1300.6768 1334.0192 1347.4141 1375.3068 1393.2987 1397.0326 1401.1927 1420.8491 1421.9566 1452.0139 1452.6840 1458.4206 1462.4709 1464.1533 1464.9659 1467.1428 1472.0606 1474.4781 1482.3526 1495.9889 1594.4588 1637.5061 1677.3780 2958.0971 2965.7463 2969.6493 2971.4548 2989.2842 3003.7728 3009.7737 3027.9459 3042.3877 3052.2880 3054.2312 3061.2813 3064.2150 3066.2488 3075.5787 3078.3869 3105.5919 3114.9977 3148.0750 3155.1394 3162.0172 3424.7081 4.6522 5.3349 5.4960 3.5159 3.5499 1.2053 1.5569 1.5488 2.9953 3.3010 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