Gaussian 09 GINC-KIMIK2079 CBGUSER 000261683 EM64L-G09RevD.01 8-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 224.1699999999999 0 1 AuxInfo=1/0/N:18,15,16,13,14,7,9,11,10,17,4,12,3,6,5,8,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,10.3,12.3/rA:38OOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s2s3;s4s8;s1s5;s1s6;s2;s12;s12;s13;s14;s15s16;s17;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14301.inp" -scrdir="/scratch/" chk=000261683.chk nprocshared=4 mem=3GB #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 000261683 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 16 16 12 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 10 11 8 12 5 7 8 19 6 7 9 20 6 10 21 11 22 23 24 9 25 26 27 28 29 30 31 13 14 15 32 16 33 17 34 17 35 18 36 37 38 1.45 1.4503 1.4555 1.3784 1.5562 1.5538 1.5604 1.0951 1.5591 1.5557 1.554 1.0951 1.5734 1.5337 1.1051 1.5332 1.1048 1.0979 1.0991 1.5507 1.102 1.0972 1.1064 1.1022 1.1018 1.1016 1.1022 1.3981 1.4115 1.4004 1.0842 1.3883 1.0872 1.3991 1.0892 1.4104 1.0895 1.4947 1.0992 1.0972 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 23 2 2 2 3 3 9 4 4 4 8 8 26 1 1 1 5 5 28 1 1 1 6 6 30 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 17 17 17 36 36 37 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 12 7 8 19 8 19 19 7 9 20 9 20 20 6 10 21 10 21 21 5 11 22 11 22 22 4 23 24 23 24 24 3 9 25 9 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 18 18 36 37 38 37 38 38 109.8939 119.1227 102.2056 106.2742 115.1938 101.4068 115.8166 114.2845 102.051 107.6351 114.2588 101.4622 116.0049 113.9795 103.0506 113.929 111.4476 105.1669 112.0674 110.7929 103.1586 114.0708 111.1656 105.108 112.0304 110.9289 94.3028 113.1926 113.4523 113.8538 113.5899 108.1291 110.7466 103.4915 109.0483 104.0407 114.5591 114.3508 103.0111 113.3404 111.1738 112.4382 110.1527 106.7815 108.0377 106.8037 104.0274 112.6198 114.5328 110.1458 108.0478 103.9905 106.7971 114.5682 112.6516 110.1049 125.6411 112.7451 121.6117 118.5353 121.6522 119.8124 118.7498 119.4068 121.8434 120.9593 119.0161 120.0245 120.7357 119.6596 119.6047 119.408 120.9607 119.6313 111.2322 112.6954 111.2384 107.0121 107.3652 107.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 11 11 11 10 10 10 12 12 12 8 8 7 7 7 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 7 7 7 9 9 9 20 20 20 6 6 6 9 9 9 20 20 20 6 6 6 7 7 7 20 20 20 3 3 3 10 10 10 21 21 21 3 3 3 6 6 6 21 21 21 4 4 4 5 5 5 22 22 22 2 2 2 3 3 3 25 25 25 2 2 14 14 2 2 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 35 15 15 15 16 16 16 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 10 10 10 11 11 11 8 8 8 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 5 28 29 6 30 31 3 9 25 13 14 6 10 21 6 10 21 6 10 21 4 23 24 4 23 24 4 23 24 2 9 25 2 9 25 2 9 25 5 11 22 5 11 22 5 11 22 3 23 24 3 23 24 3 23 24 8 26 27 8 26 27 8 26 27 4 11 22 4 11 22 4 11 22 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 4 26 27 4 26 27 4 26 27 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 18 16 18 15 18 15 18 36 37 38 36 37 38 19.4051 -101.986 141.5089 -19.6427 -141.7728 101.7882 78.3211 -170.7212 -48.6194 2.3631 -178.1503 35.0899 -78.281 155.4488 -70.8091 175.82 49.5498 161.543 48.1721 -78.0981 -55.1771 -173.4349 62.8635 54.4645 -63.7933 172.5051 178.775 60.5173 -63.1843 -176.4063 72.9906 -52.5709 77.1195 -33.4836 -159.0451 -48.2205 -158.8236 75.6149 -34.7466 78.6813 -154.9848 71.5784 -174.9937 -48.6598 -160.7589 -47.331 79.0029 54.9476 172.6638 -62.9802 -56.114 61.6021 -174.0419 179.8088 -62.4751 61.8809 -70.03 51.7303 172.0195 36.7078 158.4682 -81.2426 162.1457 -76.0939 44.1953 -0.1599 -119.9599 119.4838 119.4583 -0.3417 -120.8979 -120.0929 120.1072 -0.4491 100.9177 -141.3683 -14.4763 -11.1837 106.5302 -126.5778 -132.4696 -14.7556 112.1364 -100.508 14.8674 141.761 11.7547 127.13 -105.9764 133.0346 -111.59 15.3036 -117.7508 119.8808 0.9146 -1.9332 -124.3016 116.7322 123.7605 1.3921 -117.5741 179.3595 -0.521 -0.0846 -179.965 -179.4252 0.5519 0.0849 -179.938 0.0531 -179.9593 179.9358 -0.0765 -0.053 179.9787 179.9705 0.0021 -0.0231 179.955 179.9894 -0.0326 0.0232 -179.9552 179.9916 0.0132 -120.033 0.1464 120.3285 59.9451 -179.8755 -59.6934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9836 LenP2D= 32152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.93D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00431 0.00609 0.00828 0.01415 0.01542 0.01588 0.01892 0.01997 0.02023 0.02057 0.02090 0.02093 0.02094 0.02103 0.02150 0.02342 0.02808 0.02919 0.03258 0.03615 0.03923 0.03971 0.04332 0.04680 0.04771 0.04964 0.05012 0.05231 0.05333 0.05386 0.05449 0.05770 0.05882 0.06108 0.06164 0.06610 0.06677 0.06832 0.07124 0.07174 0.07199 0.07726 0.08347 0.09433 0.09897 0.10618 0.10804 0.11086 0.11301 0.11401 0.13027 0.15473 0.15884 0.16000 0.16000 0.16003 0.16013 0.16042 0.16245 0.18860 0.21553 0.21942 0.22183 0.22809 0.22922 0.23592 0.24100 0.24687 0.25069 0.25406 0.26728 0.27015 0.27138 0.27295 0.28883 0.30865 0.32952 0.33119 0.33146 0.33212 0.33338 0.33441 0.33462 0.33495 0.33573 0.33774 0.33790 0.33894 0.33934 0.33997 0.34080 0.34206 0.34316 0.34762 0.34873 0.34966 0.35187 0.35627 0.36362 0.38563 0.40984 0.41627 0.44238 0.45173 0.45663 0.47371 0.50240 RFO step: Lambda=-1.75354999D-07. 1 2 0.00110830 0.00000070 0.00000145 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D124 D125 D126 D127 D128 D129 D130 D131 2.79265 2.79409 2.79908 2.65921 2.94983 2.93948 2.94508 2.08124 2.94863 2.94005 2.94463 2.08324 3.00486 2.92852 2.09041 2.92806 2.08842 2.08579 2.08157 2.94800 2.09435 2.08671 2.08598 2.10022 2.08491 2.08522 2.09972 2.67629 2.67928 2.67536 2.06700 2.65808 2.06840 2.67301 2.07306 2.68796 2.07344 2.87153 2.09131 2.08592 2.09121 1.84072 2.07060 1.79295 1.86312 1.98909 1.77193 2.03857 1.98345 1.79020 1.88135 1.98435 1.76727 2.03427 1.98322 1.79666 2.00627 1.94222 1.81917 1.96619 1.92704 1.78950 2.01528 1.93564 1.81964 1.96782 1.92961 1.64337 1.95974 1.97439 1.97017 1.98328 1.92035 1.95896 1.86258 1.89759 1.80191 1.96587 1.97406 1.80483 1.97099 1.94038 1.96506 1.89202 1.88910 1.86232 1.91607 1.85888 1.92965 1.98829 1.90615 1.86454 1.85787 1.91502 1.98528 1.93280 1.90574 2.18584 2.01040 2.08687 2.08466 2.11794 2.08058 2.09533 2.06920 2.11865 2.12757 2.07319 2.08242 2.12031 2.07865 2.08423 2.05162 2.12189 2.10967 1.94563 1.94475 1.94542 1.87798 1.86804 1.87825 0.61234 -1.47928 2.74227 -0.60497 -2.73201 1.49116 1.36566 -2.95562 -0.82097 0.02006 -3.13456 0.59345 -1.37268 2.70366 -1.26309 3.05397 0.84712 2.81563 0.84950 -1.35735 -0.95338 -2.99221 1.10456 0.97240 -1.06643 3.03034 3.13946 1.10064 -1.08578 -3.02340 1.26051 -0.87470 1.38829 -0.61099 -2.74620 -0.81556 -2.81484 1.33314 -0.62452 1.34181 -2.72923 1.23176 -3.08509 -0.87295 -2.83640 -0.87007 1.34207 0.96719 2.99735 -1.08344 -0.97576 1.05440 -3.02638 -3.13658 -1.10642 1.09599 -1.24853 0.88042 3.00778 0.62376 2.75270 -1.40311 2.81898 -1.33526 0.79211 0.01850 -2.08860 2.10085 2.11846 0.01136 -2.08237 -2.07525 2.10083 0.00709 1.57797 -2.62238 -0.46813 -0.37488 1.70797 -2.42097 -2.49060 -0.40776 1.74648 -1.59303 0.45157 2.60549 0.35568 2.40028 -1.72899 2.47497 -1.76362 0.39030 -2.07568 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-0.00014 -0.00028 -0.00032 -0.00010 -0.00023 -0.00014 0.00005 -0.00008 0.00001 0.00001 -0.00012 -0.00002 0.00019 0.00027 0.00025 0.00030 0.00038 0.00037 0.00001 0.00009 0.00008 -0.00037 -0.00041 -0.00043 -0.00046 -0.00051 -0.00052 -0.00024 -0.00029 -0.00030 0.00005 -0.00011 -0.00006 -0.00003 -0.00019 -0.00013 -0.00014 -0.00030 -0.00024 -0.00118 -0.00113 -0.00099 -0.00109 -0.00104 -0.00090 -0.00098 -0.00093 -0.00079 0.00147 0.00148 0.00162 0.00140 0.00142 0.00156 0.00142 0.00144 0.00158 0.00039 0.00038 0.00043 0.00044 0.00043 0.00048 0.00036 0.00035 0.00040 0.00022 0.00012 0.00005 -0.00005 -0.00014 -0.00009 0.00000 0.00006 -0.00006 -0.00006 0.00003 0.00004 -0.00005 0.00005 -0.00010 0.00000 0.00002 -0.00008 0.00001 -0.00008 0.00004 0.00013 -0.00006 0.00003 0.00094 0.00090 0.00092 0.00084 0.00080 0.00082 2.79262 2.79402 2.79899 2.65890 2.94965 2.93943 2.94516 2.08127 2.94859 2.94005 2.94468 2.08325 3.00497 2.92857 2.09043 2.92805 2.08844 2.08579 2.08161 2.94789 2.09440 2.08676 2.08596 2.10023 2.08492 2.08524 2.09975 2.67624 2.67939 2.67536 2.06707 2.65794 2.06843 2.67296 2.07306 2.68805 2.07347 2.87149 2.09134 2.08597 2.09123 1.84018 2.07030 1.79285 1.86321 1.98920 1.77193 2.03869 1.98323 1.79007 1.88122 1.98429 1.76750 2.03428 1.98332 1.79670 2.00627 1.94235 1.81894 1.96620 1.92706 1.78944 2.01551 1.93555 1.81948 1.96792 1.92960 1.64339 1.95980 1.97433 1.97020 1.98325 1.92033 1.95894 1.86267 1.89754 1.80198 1.96574 1.97412 1.80480 1.97103 1.94041 1.96502 1.89207 1.88905 1.86203 1.91622 1.85884 1.92974 1.98836 1.90617 1.86422 1.85795 1.91509 1.98552 1.93272 1.90576 2.18573 2.01056 2.08682 2.08472 2.11785 2.08062 2.09533 2.06903 2.11881 2.12754 2.07315 2.08249 2.12032 2.07880 2.08406 2.05162 2.12209 2.10947 1.94565 1.94475 1.94547 1.87794 1.86802 1.87824 0.61434 -1.47730 2.74418 -0.60708 -2.73427 1.48879 1.36477 -2.95639 -0.82165 0.02109 -3.13337 0.59349 -1.37239 2.70381 -1.26304 3.05427 0.84728 2.81582 0.84994 -1.35705 -0.95355 -2.99244 1.10436 0.97230 -1.06660 3.03020 3.13915 1.10026 -1.08613 -3.02360 1.26017 -0.87508 1.38817 -0.61125 -2.74649 -0.81570 -2.81512 1.33282 -0.62463 1.34158 -2.72938 1.23181 -3.08517 -0.87294 -2.83639 -0.87019 1.34205 0.96738 2.99762 -1.08318 -0.97546 1.05478 -3.02602 -3.13656 -1.10632 1.09606 -1.24890 0.88000 3.00736 0.62329 2.75220 -1.40363 2.81873 -1.33555 0.79181 0.01855 -2.08871 2.10079 2.11843 0.01118 -2.08251 -2.07540 2.10053 0.00685 1.57679 -2.62350 -0.46912 -0.37596 1.70693 -2.42187 -2.49158 -0.40869 1.74569 -1.59156 0.45306 2.60711 0.35708 2.40170 -1.72743 2.47639 -1.76217 0.39188 -2.07529 2.07497 -0.01438 -0.00759 -2.14051 2.05332 2.12204 -0.01088 -2.10023 3.12190 -0.01993 -0.00630 3.13506 -3.12713 0.01166 0.00238 3.14116 0.00633 -3.13842 -3.13504 0.00340 0.00176 -3.14116 -3.13694 0.00332 -0.00223 3.13755 -3.14066 -0.00088 -0.00184 3.14155 3.14108 0.00129 -2.09017 0.00818 2.10678 1.04955 -3.13528 -1.03668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000018 0.004893 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.390207e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 10 11 8 12 5 7 8 19 6 7 9 20 6 10 21 11 22 23 24 9 25 26 27 28 29 30 31 13 14 15 32 16 33 17 34 17 35 18 36 37 38 1.4778 1.4786 1.4812 1.4072 1.561 1.5555 1.5585 1.1013 1.5603 1.5558 1.5582 1.1024 1.5901 1.5497 1.1062 1.5495 1.1051 1.1038 1.1015 1.56 1.1083 1.1042 1.1039 1.1114 1.1033 1.1035 1.1111 1.4162 1.4178 1.4157 1.0938 1.4066 1.0946 1.4145 1.097 1.4224 1.0972 1.5196 1.1067 1.1038 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 8 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 23 2 2 2 3 3 9 4 4 4 8 8 26 1 1 1 5 5 28 1 1 1 6 6 30 2 2 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 17 17 17 36 36 37 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 12 7 8 19 8 19 19 7 9 20 9 20 20 6 10 21 10 21 21 5 11 22 11 22 22 4 23 24 23 24 24 3 9 25 9 25 25 8 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 18 18 36 37 38 37 38 38 105.4655 118.6369 102.7287 106.7491 113.9663 101.5242 116.8016 113.6435 102.5707 107.7936 113.6949 101.2573 116.5549 113.6304 102.9413 114.9506 111.2812 104.2309 112.6544 110.4111 102.5306 115.4671 110.9043 104.2579 112.7477 110.5584 94.1581 112.2851 113.1244 112.8823 113.6333 110.0278 112.2401 106.7178 108.7241 103.2421 112.6358 113.1054 103.409 112.9292 111.1755 112.5896 108.4046 108.2374 106.703 109.7828 106.5059 110.561 113.9209 109.2144 106.8304 106.448 109.7225 113.7484 110.7414 109.1907 125.2395 115.1876 119.5687 119.4422 121.3493 119.2085 120.0534 118.5565 121.3899 121.9007 118.7849 119.3141 121.4846 119.0979 119.4174 117.5494 121.5756 120.875 111.4767 111.4261 111.4643 107.6004 107.0309 107.6158 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D124 D125 D126 D127 D128 D129 D130 11 11 11 10 10 10 12 12 12 8 8 7 7 7 8 8 8 19 19 19 5 5 5 8 8 8 19 19 19 5 5 5 7 7 7 19 19 19 7 7 7 9 9 9 20 20 20 6 6 6 9 9 9 20 20 20 6 6 6 7 7 7 20 20 20 3 3 3 10 10 10 21 21 21 3 3 3 6 6 6 21 21 21 4 4 4 5 5 5 22 22 22 2 2 2 3 3 3 25 25 25 2 2 14 14 2 2 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 35 15 15 15 16 16 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 10 10 10 11 11 11 8 8 8 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 5 28 29 6 30 31 3 9 25 13 14 6 10 21 6 10 21 6 10 21 4 23 24 4 23 24 4 23 24 2 9 25 2 9 25 2 9 25 5 11 22 5 11 22 5 11 22 3 23 24 3 23 24 3 23 24 8 26 27 8 26 27 8 26 27 4 11 22 4 11 22 4 11 22 1 28 29 1 28 29 1 28 29 1 30 31 1 30 31 1 30 31 4 26 27 4 26 27 4 26 27 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 18 16 18 15 18 15 18 36 37 38 36 37 35.0848 -84.7567 157.1207 -34.6623 -156.5329 85.437 78.2468 -169.3443 -47.0381 1.1493 -179.597 34.0019 -78.6488 154.9082 -72.3698 174.9795 48.5365 161.3235 48.6728 -77.7702 -54.6247 -171.4408 63.2864 55.7145 -61.1017 173.6256 179.8781 63.0619 -62.2108 -173.228 72.2218 -50.1165 79.5431 -35.0072 -157.3455 -46.7282 -161.2785 76.3832 -35.7825 76.8801 -156.3736 70.5747 -176.7628 -50.0164 -162.5139 -49.8514 76.895 55.4158 171.7352 -62.0763 -55.907 60.4125 -173.3991 -179.7126 -63.3931 62.7954 -71.5356 50.4441 172.3333 35.7386 157.7182 -80.3926 161.5154 -76.5049 45.3843 1.0601 -119.6678 120.37 121.3789 0.651 -119.3113 -118.9033 120.3688 0.4065 90.4108 -150.2511 -26.8219 -21.4788 97.8592 -138.7115 -142.7011 -23.3631 100.0661 -91.2736 25.8733 149.2835 20.3788 137.5258 -99.064 141.8053 -101.0477 22.3625 -118.9278 118.8654 -0.8485 -0.4599 -122.6668 117.6194 121.5636 -0.6432 -120.3571 178.8592 -1.1483 -0.3643 179.6282 -179.1631 0.673 0.1361 179.9721 0.3662 -179.8148 -179.6264 0.1926 0.1036 -179.978 -179.7277 0.1907 -0.1291 179.7726 -179.9471 -0.0454 -0.1076 179.99 179.9743 0.0719 -119.8119 0.4169 120.6571 60.0865 -179.6846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:18,15,16,13,14,7,9,11,10,17,4,12,3,6,5,8,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,10.3,12.3/rA:38OOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s2s3;s4s8;s1s5;s1s6;s2;s12;s12;s13;s14;s15s16;s17;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.786095 0.000000 3.391091 2.482421 0.000000 3.391203 3.363004 2.279713 0.000000 2.414941 3.801770 1.556192 2.454238 0.000000 2.414936 4.242314 2.450104 1.559138 1.573370 0.000000 3.246928 2.988026 1.553791 1.555671 2.420419 2.421534 0.000000 4.647706 1.455516 1.560393 2.429978 2.493498 2.932603 2.410002 0.000000 4.663677 2.361426 2.452259 1.554037 2.968102 2.512773 2.407487 1.550696 0.000000 1.449983 5.057540 2.590401 3.483330 1.533717 2.467887 3.112994 3.903659 4.368633 0.000000 1.450338 5.564236 3.483272 2.594512 2.466493 1.533178 3.120037 4.341460 3.915864 2.374261 0.000000 6.553275 1.378367 3.169440 4.604240 4.500226 5.285897 3.979223 2.443607 3.673998 5.605282 6.561916 0.000000 6.549213 2.469876 3.352921 5.212346 4.407044 5.513702 4.562077 2.904977 4.390338 5.373639 6.742779 1.398066 0.000000 7.714451 2.323069 4.375648 5.591753 5.807637 6.487607 4.884880 3.680996 4.652536 6.850877 7.720643 1.411497 2.452678 0.000000 7.720449 3.709838 4.645628 6.585304 5.672075 6.869808 5.823587 4.302527 5.771084 6.478435 8.041479 2.405492 1.400437 2.807049 0.000000 8.712932 3.607638 5.415264 6.877177 6.799087 7.656680 6.068927 4.847092 5.961882 7.728736 8.860225 2.409300 2.812182 1.388292 2.425808 0.000000 8.727382 4.160516 5.539178 7.317446 6.753873 7.834825 6.482698 5.110048 6.446075 7.577584 9.014648 2.788157 2.436069 2.432725 1.399060 1.410431 0.000000 10.023847 5.653936 6.942193 8.792581 8.105522 9.262005 7.904634 6.583474 7.937617 8.824326 10.403403 4.282790 3.808742 3.792912 2.518539 2.511574 1.494684 0.000000 3.855625 2.724175 1.095099 3.323779 2.252078 3.444672 2.257330 2.244906 3.428956 2.843839 4.285422 2.933942 2.867434 4.079284 3.981933 4.912312 4.883625 6.202586 0.000000 3.836188 4.159250 3.324425 1.095052 3.440330 2.243434 2.261212 3.416970 2.235483 4.271100 2.828753 5.467190 6.206143 6.310127 7.568354 7.643306 8.208392 9.689202 4.320992 0.000000 3.245336 4.021337 2.213724 3.225656 1.105082 2.236773 3.382954 2.655306 3.315404 2.185596 3.234790 4.558637 4.223244 5.948709 5.438856 6.845020 6.641305 7.944848 2.739894 4.228147 0.000000 3.249529 4.639082 3.216698 2.212547 2.236089 1.104794 3.380564 3.263101 2.671775 3.241082 2.186623 5.696929 5.877576 6.933030 7.242719 8.104983 8.252586 9.679894 4.226022 2.732027 2.402967 0.000000 4.275328 2.702780 2.227884 2.237652 3.426675 3.431771 1.097948 2.694584 2.683745 4.135717 4.148444 3.671837 4.522164 4.295392 5.696432 5.512028 6.126777 7.537815 2.660428 2.685699 4.299930 4.301543 0.000000 2.644625 4.016531 2.231971 2.235334 2.704559 2.707641 1.099121 3.421079 3.419931 2.817873 2.829315 4.875345 5.332902 5.740791 6.512957 6.839600 7.189387 8.548643 2.680179 2.679106 3.789588 3.791491 1.778920 0.000000 5.101142 2.092804 2.253565 3.245889 2.727773 3.344890 3.403611 1.101978 2.242363 4.175891 4.805342 2.656459 2.698541 3.990615 4.047810 4.986904 5.022653 6.436043 2.756589 4.242361 2.417532 3.395215 3.784572 4.335372 0.000000 5.098630 3.129464 3.250162 2.229333 3.362211 2.724953 3.387794 2.215240 1.097188 4.817735 4.166022 4.341886 4.919906 5.355687 6.286803 6.620829 7.031915 8.501664 4.242759 2.730332 3.435217 2.415719 3.768298 4.320207 2.423994 0.000000 5.523275 2.302549 3.181645 2.209329 3.977560 3.491966 2.833763 2.193371 1.106371 5.309473 4.769366 3.665849 4.671555 4.338771 5.973917 5.711107 6.420600 7.905754 4.020819 2.517742 4.378357 3.684144 2.676800 3.863300 2.957389 1.768852 0.000000 2.059464 5.850634 3.467230 4.385288 2.206250 3.135909 4.176292 4.625109 5.150031 1.102217 2.947585 6.293699 5.859859 7.599779 6.880378 8.390792 8.084871 9.258280 3.634891 5.168508 2.364696 3.634276 5.203927 3.916949 4.666672 5.432170 6.162326 0.000000 2.022607 5.085814 2.672829 3.966582 2.229264 3.301298 3.147699 4.174885 4.834968 1.101821 3.189252 5.460663 5.202671 6.600391 6.175928 7.374180 7.198203 8.372917 2.534596 4.752744 2.921218 4.195776 4.005907 2.687967 4.554522 5.461001 5.653536 1.807049 0.000000 2.022268 5.871227 3.973790 2.678631 3.303714 2.229049 3.163321 4.817228 4.177785 3.189961 1.101616 6.955177 7.313219 7.986059 8.617906 9.180717 9.475162 10.882829 4.773636 2.517956 4.193623 2.919195 4.031520 2.710864 5.455871 4.533682 4.833075 3.890744 3.773727 0.000000 2.059681 6.429699 4.381209 3.473122 3.130306 2.206164 4.182537 5.114176 4.640512 2.945858 1.102215 7.416924 7.502925 8.632921 8.796822 9.759696 9.845403 11.221254 5.178707 3.624536 3.620598 2.368129 5.216829 3.927836 5.407697 4.661297 5.544652 3.145521 3.889904 1.806429 0.000000 5.871156 2.777222 2.924328 4.872142 3.656594 4.882172 4.353073 2.629941 4.161427 4.610828 6.087480 2.172765 1.084196 3.441312 2.155558 3.896336 3.413611 4.672925 2.520246 5.932592 3.303797 5.182236 4.575730 5.068232 2.183416 4.577551 4.689078 4.969909 4.561850 6.779264 6.753309 0.000000 7.955185 2.499359 4.710386 5.520837 6.183061 6.629522 4.891961 3.954251 4.591389 7.261217 7.837521 2.163631 3.426705 1.087198 3.893931 2.168414 3.429151 4.678492 4.580072 6.076270 6.444675 7.083306 4.128387 5.764378 4.444298 5.328990 4.035014 8.101075 7.041395 7.967730 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AuxInfo=1/0/N:18,15,16,13,14,7,9,11,10,17,4,12,3,6,5,8,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,10.3,12.3/rA:38OOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s2s3;s4s8;s1s5;s1s6;s2;s12;s12;s13;s14;s15s16;s17;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.759640 0.000000 3.311733 2.523930 0.000000 3.330258 3.449732 2.278396 0.000000 2.429387 3.844932 1.560983 2.457582 0.000000 2.431803 4.327598 2.465126 1.560345 1.590102 0.000000 3.123554 3.057510 1.555506 1.555808 2.434392 2.431443 0.000000 4.608098 1.481207 1.558471 2.447280 2.503526 2.970989 2.411858 0.000000 4.618243 2.440698 2.444648 1.558233 2.958124 2.519678 2.407312 1.560015 0.000000 1.477806 5.125552 2.622812 3.506211 1.549704 2.478215 3.158739 3.933823 4.381726 0.000000 1.478569 5.659542 3.495677 2.629582 2.478481 1.549464 3.143052 4.384426 3.950670 2.352740 0.000000 6.523954 1.407191 3.227706 4.704498 4.534431 5.369563 4.078820 2.484358 3.763940 5.661782 6.649272 0.000000 6.486172 2.507129 3.385237 5.269580 4.393843 5.548525 4.627238 2.937831 4.448318 5.370139 6.765728 1.416230 0.000000 7.723249 2.385074 4.473605 5.766453 5.878298 6.625623 5.058745 3.751385 4.805495 6.948101 7.872919 1.417814 2.449004 0.000000 7.662145 3.771551 4.700072 6.666594 5.662877 6.912231 5.923657 4.352224 5.850918 6.474111 8.068636 2.445634 1.415737 2.811784 0.000000 8.718407 3.688998 5.523437 7.055922 6.863410 7.789567 6.256897 4.928829 6.119202 7.815858 9.002284 2.446676 2.821148 1.406597 2.425942 0.000000 8.719822 4.262857 5.648378 7.474986 6.801961 7.944582 6.657826 5.203398 6.592104 7.636679 9.118921 2.859563 2.474190 2.468121 1.414499 1.422407 0.000000 10.026570 5.781700 7.071279 8.970919 8.162814 9.382577 8.105881 6.697486 8.104665 8.887755 10.514501 4.379097 3.870927 3.859215 2.561404 2.559416 1.519550 0.000000 3.754507 2.749340 1.101346 3.333433 2.246395 3.458334 2.275409 2.240204 3.432729 2.864631 4.286997 2.975727 2.886813 4.153098 4.028791 5.001895 4.980626 6.321775 0.000000 3.787342 4.253362 3.333278 1.102403 3.454307 2.243323 2.273619 3.436334 2.240646 4.306642 2.877815 5.583508 6.278916 6.516295 7.670926 7.857722 8.395883 9.901763 4.343907 0.000000 3.314172 4.039023 2.216705 3.226451 1.106199 2.259893 3.392835 2.658624 3.295714 2.195674 3.255281 4.554758 4.173443 5.963822 5.380741 6.846920 6.629183 7.936716 2.728211 4.236522 0.000000 3.312365 4.735918 3.244037 2.210560 2.260256 1.105142 3.391676 3.322247 2.684715 3.247530 2.196548 5.789209 5.925261 7.071220 7.290513 8.235100 8.361331 9.795870 4.252389 2.713150 2.443520 0.000000 4.154075 2.740322 2.222613 2.230303 3.436581 3.438357 1.103751 2.662844 2.659947 4.193575 4.182558 3.768178 4.596688 4.485706 5.822529 5.729501 6.334559 7.781416 2.684017 2.692188 4.298155 4.303402 0.000000 2.481435 4.080078 2.231315 2.237836 2.719606 2.712896 1.101520 3.423499 3.422741 2.865216 2.841046 4.966242 5.384474 5.909868 6.599706 7.024083 7.355458 8.741579 2.690309 2.698535 3.803604 3.796198 1.806761 0.000000 5.060284 2.115705 2.233080 3.241346 2.692273 3.347444 3.393750 1.108283 2.240288 4.156284 4.808638 2.677159 2.706988 4.026277 4.062655 5.027931 5.074117 6.504336 2.732619 4.243000 2.369629 3.425471 3.756997 4.320649 0.000000 5.081964 3.202756 3.239066 2.233419 3.336165 2.719316 3.389455 2.230789 1.104242 4.807665 4.192892 4.416212 4.958024 5.487125 6.337164 6.750805 7.145839 8.631885 4.238148 2.735211 3.394984 2.413365 3.751751 4.322711 2.419129 0.000000 5.452858 2.364005 3.162947 2.211162 3.963490 3.495907 2.823871 2.177041 1.103852 5.322876 4.806776 3.758957 4.739736 4.516082 6.076543 5.900159 6.596882 8.110692 4.016756 2.524627 4.352652 3.692563 2.637294 3.860173 2.950778 1.789070 0.000000 2.128581 5.928914 3.520715 4.343524 2.201484 3.054550 4.209601 4.653940 5.111225 1.111387 2.811862 6.382085 5.906859 7.722144 6.932409 8.513917 8.192234 9.373804 3.722680 5.121100 2.363546 3.527823 5.259445 3.957893 4.644869 5.345909 6.129855 0.000000 2.080290 5.174601 2.743078 4.100779 2.237264 3.380984 3.328342 4.215774 4.913390 1.103284 3.271685 5.505524 5.138562 6.701082 6.098129 7.445734 7.207106 8.375554 2.560977 4.927994 2.852267 4.241150 4.207643 2.914884 4.502656 5.496576 5.749507 1.805407 0.000000 2.080310 6.043998 4.075444 2.746871 3.373695 2.235074 3.292539 4.910378 4.232193 3.269321 1.103451 7.142356 7.437124 8.260291 8.762966 9.458045 9.712732 11.137920 4.890226 2.577523 4.242752 2.857447 4.178079 2.864562 5.496981 4.545885 4.899348 3.833522 4.028834 0.000000 2.128284 6.495384 4.346474 3.523310 3.067522 2.203382 4.198612 5.124723 4.675642 2.817323 1.111127 7.450068 7.445753 8.733875 8.727292 9.833020 9.859731 11.229539 5.117108 3.723417 3.553297 2.365494 5.251538 3.937349 5.360244 4.689074 5.598136 2.842258 3.837124 1.805065 0.000000 5.775009 2.805574 2.911859 4.874917 3.596105 4.867366 4.360144 2.643787 4.178631 4.550582 6.050419 2.194073 1.093807 3.450500 2.170731 3.914680 3.452577 4.731635 2.492732 5.946880 3.220141 5.190345 4.591774 5.057299 2.183244 4.580292 4.714871 4.965970 4.413457 6.828685 6.629708 0.000000 8.002873 2.559039 4.830074 5.740927 6.292415 6.813016 5.099473 4.038389 4.779608 7.403645 8.047705 2.166081 3.432072 1.094551 3.906207 2.186408 3.465148 4.744625 4.669468 6.334541 6.497035 7.264872 4.347446 5.972305 4.496855 5.500510 4.250811 8.256756 7.211516 8.299956 8.960207 4.347052 0.000000 7.903061 4.667231 5.204435 7.277096 5.937186 7.308739 6.555012 5.003646 6.538222 6.600853 8.391640 3.433266 2.168746 3.908751 1.097018 3.424532 2.173408 2.767986 4.476528 8.328597 5.525011 7.648055 6.593219 7.147334 4.562352 6.945181 6.896028 6.904232 6.191563 9.177110 8.955336 2.477755 5.003110 0.000000 9.665208 4.548844 6.492363 7.907537 7.883790 8.746447 7.088297 5.883653 6.964719 8.824418 9.946907 3.435412 3.918313 2.164134 3.424119 1.097219 2.181802 2.763170 5.980222 8.635733 7.911648 9.205150 6.447219 7.838489 6.042749 7.611343 6.617804 9.558393 8.425234 10.338824 10.812830 5.011888 2.510406 4.337424 0.000000 10.334273 6.262002 7.476437 9.393692 8.650044 9.874208 8.388322 7.249560 8.640014 9.264697 10.920237 4.891825 4.518990 4.220421 3.294095 2.888641 2.182918 1.106672 6.650486 10.288997 8.539032 10.384696 7.985875 8.938952 7.193769 9.268930 8.593265 9.812574 8.651616 11.485671 11.693793 5.405888 4.992578 3.535862 2.830438 0.000000 10.082321 6.294159 7.290181 9.309292 8.220523 9.544744 8.460735 7.013902 8.492376 8.847929 10.631006 4.894875 4.083387 4.647578 2.669365 3.477357 2.180116 1.103823 6.493807 10.298468 7.896080 9.928280 8.267288 9.045882 6.697558 8.962469 8.630233 9.217096 8.317558 11.337118 11.270290 4.747245 5.621571 2.413799 3.833595 1.783786 0.000000 10.875881 6.256635 7.807735 9.576214 8.906489 10.047544 8.818444 7.249004 8.576731 9.744214 11.262600 4.892217 4.524188 4.217185 3.298719 2.884208 2.182726 1.106622 7.151576 10.475508 8.631370 10.384206 8.446496 9.532152 7.005729 9.030151 8.503256 10.224635 9.302601 11.874216 11.966697 5.414515 4.986348 3.543382 2.821834 1.779527 1.783923 0.000000 1.1201960 0.1925354 0.1754571 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9804 LenP2D= 31981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.37D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -770.792851393108 -770.882533517253 -0.089682124145 -771.078196377174 -0.195662859921 -771.083954515604 -0.005758138430 -771.095435514609 -0.011480999005 -771.096299594706 -0.000864080097 -771.096333464704 -0.000033869997 -771.096341932886 -0.000008468183 -771.096439550300 -0.000097617414 -771.096439670237 -0.000000119937 -771.096440058062 -0.000000387824 -771.096440263323 -0.000000205261 -771.096440274377 -0.000000011054 -771.096440274614 -0.000000000236 -771.096440274671 -0.000000000057 -771.096440274678 -0.000000000007 -771.096440275 16 7.678921670333e+02 -4.444486217176e+03 1.581075276137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73765906e-01 6.57807617e-02 -6.75754192e-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 8 8 6 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 0.006335290 0.000786461 0.019169984 0.003680805 -0.009376477 -0.000585252 0.003628773 -0.004061737 -0.004926341 -0.003499444 0.001748968 -0.000916575 -0.007821787 0.002577606 -0.001145986 0.001884867 -0.007587443 -0.003452075 0.001851822 0.000635491 -0.001541228 0.002010730 -0.007001949 0.006917976 0.007287421 -0.001961095 -0.000965257 0.002615206 0.008350565 0.003133018 0.008960193 0.001448454 0.000873745 -0.003297394 -0.010203035 0.004376879 0.003729479 0.002791886 -0.001870482 0.000265644 0.001197164 -0.000344783 -0.000353243 0.003959009 -0.001427172 -0.004618398 -0.001514935 0.001804802 -0.006088288 0.003767808 0.000649354 -0.009784674 0.004708705 0.001639477 -0.002538569 0.003415077 -0.000147951 0.003461231 -0.002969940 -0.000276069 -0.000678911 0.000342397 0.000120440 0.000254775 -0.001119293 0.000330419 -0.003175099 -0.002850919 -0.000878697 0.002385249 0.002471344 0.000947679 0.001829103 0.003617217 -0.002732059 0.003638259 0.000907490 -0.004472646 -0.001735061 0.003848523 0.001249843 -0.005450433 0.005897747 -0.003506552 -0.006448904 0.003839293 -0.002040703 0.002216737 -0.006061796 -0.004476835 0.004037281 -0.004637277 -0.006201549 0.005024802 0.003371957 -0.002077735 0.002198130 -0.004014250 0.000356547 -0.001702638 0.004521375 -0.000784630 -0.004172978 -0.002158311 0.001812587 -0.002641613 -0.000559873 0.004546335 0.001129854 0.004198220 -0.001489764 -0.004418214 -0.002324426 -0.001668744 0.019169984 0.004238735 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.106048177125 -771.106085405991 -0.000037228865 -771.106085017761 0.000000388230 -771.106085919369 -0.000000901608 -771.106085956778 -0.000000037409 -771.106085964672 -0.000000007894 -771.106085965050 -0.000000000378 -771.106085965158 -0.000000000108 -771.106085965169 -0.000000000011 -771.106085965 9 7.671762177896e+02 -4.419162528924e+03 1.568881132569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 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 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 -18.781749 -18.755481 -9.956012 -9.955288 -9.938870 -9.937284 -9.912097 -9.908628 -9.905781 -9.904789 -9.904248 -9.900786 -9.900491 -9.899248 -9.896782 -9.894932 -9.887782 -9.884820 -0.956912 -0.930501 -0.799146 -0.769478 -0.700999 -0.685039 -0.679728 -0.671236 -0.639320 -0.633141 -0.604708 -0.555952 -0.548690 -0.531052 -0.512822 -0.502098 -0.485436 -0.468754 -0.454557 -0.449029 -0.427349 -0.415273 -0.409903 -0.394712 -0.392942 -0.381472 -0.369709 -0.367943 -0.362483 -0.353692 -0.344825 -0.340700 -0.325476 -0.320301 -0.312638 -0.309729 -0.307662 -0.300124 -0.295130 -0.287446 -0.281154 -0.274352 -0.266295 -0.262592 -0.254730 -0.221140 -0.197367 -0.181686 -0.033656 -0.018440 0.053294 0.058792 0.073086 0.081203 0.089509 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1.171392 1.174903 1.194902 1.214036 1.222995 1.235293 1.245137 1.276476 1.299596 1.331038 1.350196 1.392421 1.394434 1.469291 1.508117 1.570660 1.726138 1.854948 22.299066 22.437967 22.533967 22.536812 22.562062 22.580763 22.610440 22.616618 22.638376 22.660860 22.665119 22.681215 22.685696 22.697704 22.710107 22.788445 41.527876 41.599112 29.115750 29.118209 15.956969 15.959302 15.958371 15.958342 15.957611 15.957757 15.956574 15.957025 15.958327 15.955022 15.954756 15.955283 15.954423 15.956207 15.956298 15.956361 2.505621 2.378806 1.371639 1.526464 1.598475 1.473976 1.586696 1.594886 1.483383 1.540330 1.593210 1.499958 1.490105 1.589233 1.481987 1.288816 1.368446 1.326881 0.989419 1.017852 1.213079 1.296039 1.364454 1.394037 1.258846 1.337298 1.189417 0.956586 1.265432 1.334130 1.293700 1.315479 1.329546 1.369114 1.245006 1.323235 1.409800 1.317146 1.362583 1.481493 1.424680 1.411759 1.814010 1.930272 1.669513 1.133646 2.198172 1.700868 1.361929 1.591320 1.750724 1.842564 1.331062 1.265348 1.462686 1.453529 1.456781 1.282032 1.328655 1.186268 1.182269 1.259598 1.229663 1.235024 1.204437 1.423385 1.401909 1.387295 1.333608 1.311237 1.392021 1.400374 1.423792 1.421686 0.907992 1.529534 1.352922 1.189216 1.430221 1.419915 1.545503 1.472576 1.626196 1.430454 1.474117 1.495348 1.743267 1.303932 1.402044 1.362424 1.636456 1.435320 1.424372 1.540815 1.530248 1.534629 1.410382 1.445004 1.708150 1.638460 2.044138 1.696836 2.075581 1.619023 1.825265 2.082172 1.873668 1.788398 2.003685 1.867380 1.953285 1.846100 2.184344 1.962178 2.355566 2.009046 2.408952 2.037633 2.216985 2.119528 1.745307 2.341564 1.961537 1.959898 2.071908 1.838262 1.857029 2.087706 1.809091 1.961978 1.899037 2.218681 2.929179 2.875807 1.813361 1.906592 1.855428 2.364519 2.310564 1.812643 2.354720 2.669740 2.681688 2.805159 2.768381 3.114655 2.842983 2.863964 2.937373 2.909662 2.969685 2.931247 2.927434 2.944638 2.908899 2.997432 3.092982 3.051307 2.958679 2.639490 3.000312 2.866168 2.914335 2.778134 2.728641 2.820741 2.614669 2.748122 2.803025 2.906447 2.928135 2.741497 2.793365 2.559148 2.792036 2.791343 2.763441 2.877734 3.076076 2.995400 3.021735 3.042645 5.169002 5.438456 57.409083 57.417593 57.406262 57.410843 57.414566 57.408499 57.405703 57.400581 57.405449 57.388046 57.404856 57.372236 57.375452 57.385680 57.395402 57.382482 105.847156 105.839770 7.671762177896D+02 PT2523.100S Thu Mar 8 10:49:28 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 O O C 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 -0.234743 -0.280519 -0.289264 -0.209270 -0.142629 -0.120878 -0.522161 -0.064188 -0.551090 -0.394732 -0.393024 0.377253 -0.359698 -0.414826 -0.448743 -0.334734 0.459039 -0.822970 0.296665 0.251356 0.235658 0.233383 0.245479 0.269478 0.231110 0.205162 0.265479 0.201779 0.228960 0.227707 0.202067 0.250306 0.255056 0.232908 0.234766 0.228131 0.223633 0.228092 0.00000 -9.93728 -9.91210 -9.90863 -9.90578 -9.90479 -9.90425 -9.90079 -9.90049 -9.89925 -9.89678 -9.89493 -9.88778 -9.88482 -0.95691 -0.93050 -0.79915 -0.76948 -0.70100 -0.68504 -0.67973 -0.67124 -0.63932 -0.63314 -0.60471 -0.55595 -0.54869 -0.53105 -0.51282 -0.50210 -0.48544 -0.46875 -0.45456 -0.44903 -0.42735 -0.41527 -0.40990 -0.39471 -0.39294 -0.38147 -0.36971 -0.36794 -0.36248 -0.35369 -0.34483 -0.34070 -0.32548 -0.32030 -0.31264 -0.30973 -0.30766 -0.30012 -0.29513 -0.28745 -0.28115 -0.27435 -0.26629 -0.26259 -0.25473 -0.22114 -0.19737 -0.18169 -0.03366 -0.01844 0.05329 0.05879 0.07309 0.08120 0.08951 0.09101 0.10192 0.10351 0.10945 0.11460 0.11724 0.12147 0.13078 0.13507 0.14169 0.14615 0.15144 0.15582 0.15841 0.16101 0.16375 0.17101 0.17675 0.18390 0.18581 0.18865 0.19397 0.19902 0.20866 0.21165 0.21945 0.22480 0.23459 0.24191 0.24903 0.25302 0.25520 0.26979 0.27260 0.28435 0.28957 0.29783 0.30151 0.30766 0.31400 0.32530 0.32877 0.33625 0.34626 0.35118 0.35615 0.36212 0.36491 0.37170 0.37781 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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 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0.72095 0.66500 0.89017 0.87903 0.88964 0.18521 0.16986 0.13169 1.17450 0.81395 0.74351 0.58564 0.75802 0.87124 0.89610 0.02721 0.08381 0.09495 1.17429 0.81412 0.72318 0.66213 0.86429 0.89152 0.90662 0.11125 0.19930 0.20345 1.17444 0.81410 0.74287 0.65276 0.79609 0.88076 0.90265 0.12318 0.12496 0.17244 1.17444 0.81411 0.74282 0.65103 0.90621 0.85505 0.81916 0.12917 0.16559 0.13068 1.17446 0.81405 0.77550 0.30542 0.80393 0.90356 0.82592 -0.07497 -0.04068 0.14850 1.17432 0.81414 0.74778 0.50863 0.92649 0.89537 0.81611 0.11709 0.06715 0.27276 1.17434 0.81409 0.74852 0.55212 0.89940 0.93114 0.79774 0.05541 0.19298 0.23642 1.17441 0.81402 0.75057 0.56226 0.90092 0.92306 0.78229 0.08949 0.19836 0.23739 1.17440 0.81408 0.75220 0.54380 0.91689 0.90958 0.78259 0.15276 0.04050 0.24321 1.17440 0.81409 0.75525 0.38645 0.89047 0.89851 0.79014 -0.10671 -0.20311 0.16212 1.17420 0.81433 0.72322 0.72973 0.88720 0.91749 0.92378 0.17159 0.23610 0.23231 0.51774 0.19428 0.51826 0.23758 0.51781 0.25605 0.51815 0.25707 0.51289 0.25001 0.51212 0.21206 0.51954 0.26164 0.51540 0.27750 0.50950 0.22806 0.51610 0.29090 0.51591 0.25251 0.51601 0.25371 0.51621 0.28920 0.51711 0.24121 0.51270 0.23983 0.51698 0.25767 0.51617 0.25510 0.50833 0.26354 0.51162 0.26640 0.50836 0.26381 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 O O C 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 -0.234924 -0.292079 -0.268058 -0.191734 -0.145664 -0.118849 -0.520003 -0.048931 -0.550153 -0.384249 -0.388258 0.364311 -0.339831 -0.402170 -0.432780 -0.330019 0.438384 -0.809950 0.287979 0.244161 0.226140 0.224786 0.237099 0.275822 0.218825 0.207098 0.262437 0.192997 0.231579 0.230277 0.194594 0.241680 0.247462 0.225349 0.228728 0.228126 0.221984 0.227834 0.00000 -3.67545153e-02 2.34121413e-01 -7.66122423e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0934 0.5951 -1.9473 2.0383 -104.6991 -103.5926 -110.4930 -6.1119 -11.4064 -4.2166 1.5625 2.6690 -4.2315 -6.1119 -11.4064 -4.2166 -68.6284 12.5084 24.5925 -6.5690 -21.3024 -15.1383 2.7883 0.5059 8.9301 -5.1875 -6642.6344 -1006.2955 -432.2149 -76.6163 -220.4844 58.3549 -79.7643 -12.9864 -60.6235 -1289.5342 -1293.8223 -251.9828 -101.5317 -9.7615 8.0748 0 -771.106086 6.363E-9 3.529E-5 1.1616547,1.9843418,-3.1459964,-4.5440604,-8.4803891,-3.1349507 C01 [X(C16H20O2)] -0.0367545 0.2341214 -0.7661224 @ -0.000060159 -0.000081590 0.000043734 -0.000080008 0.000055567 -0.000036415 0.000055342 0.000032048 0.000002388 -0.000049573 -0.000016473 -0.000005638 -0.000066995 -0.000051931 0.000050673 0.000020883 0.000001303 0.000051600 0.000025732 0.000028334 -0.000032750 -0.000031572 -0.000044083 0.000023625 -0.000017997 0.000020277 -0.000023555 0.000077797 0.000013589 -0.000036457 -0.000006374 0.000058584 -0.000008266 0.000164264 -0.000034601 -0.000033232 -0.000016198 -0.000037714 0.000005026 -0.000123651 0.000038242 0.000019057 -0.000010557 -0.000010720 0.000027234 0.000067520 -0.000077697 -0.000021842 0.000007744 0.000084091 -0.000028053 0.000000928 -0.000042299 0.000007334 -0.000029188 -0.000005996 -0.000006832 0.000007286 0.000003424 -0.000010058 0.000011469 0.000010282 0.000011619 0.000003909 -0.000006895 -0.000001017 0.000002702 -0.000008792 -0.000003794 0.000012409 -0.000001683 0.000014225 -0.000007075 0.000028579 -0.000008046 -0.000003724 0.000014101 -0.000026667 0.000002394 0.000009646 -0.000025660 -0.000005720 0.000002599 0.000032896 -0.000006147 -0.000008493 0.000030337 0.000015404 -0.000009302 0.000005400 0.000000696 -0.000000458 0.000004680 0.000034488 0.000014385 -0.000000380 0.000019951 -0.000009638 -0.000024541 0.000010979 0.000004318 0.000009513 -0.000019934 0.000010618 -0.000014276 -0.000001715 0.000001086 0.000006880 0.000000372 0.000015593 0.000000039 -0.000005681 0.000001698 0.000001220 224.1699999999999 AuxInfo=1/0/N:18,15,16,13,14,7,9,11,10,17,4,12,3,6,5,8,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,10.3,12.3/rA:38OOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s2s3;s4s8;s1s5;s1s6;s2;s12;s12;s13;s14;s15s16;s17;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000261683 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,15,16,13,14,7,9,11,10,17,4,12,3,6,5,8,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,10.3,12.3/rA:38OOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s2s3;s4s8;s1s5;s1s6;s2;s12;s12;s13;s14;s15s16;s17;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17054.inp" -scrdir="/scratch/" chk=000261683-Freq.chk nprocshared=4 mem=3GB #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 000261683 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 16 16 12 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000816 0.000190 0.074084 0.024528 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.114875e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1311.9991181458 220 512 220 66 66 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 38 38 38 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 0 224.1699999999999 AuxInfo=1/0/N:18,15,16,13,14,7,9,11,10,17,4,12,3,6,5,8,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,10.3,12.3/rA:38OOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s2s3;s4s8;s1s5;s1s6;s2;s12;s12;s13;s14;s15s16;s17;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.759640 0.000000 3.311733 2.523930 0.000000 3.330259 3.449732 2.278396 0.000000 2.429387 3.844931 1.560983 2.457582 0.000000 2.431803 4.327598 2.465126 1.560345 1.590102 0.000000 3.123554 3.057510 1.555506 1.555807 2.434391 2.431442 0.000000 4.608098 1.481207 1.558471 2.447280 2.503526 2.970988 2.411858 0.000000 4.618243 2.440698 2.444648 1.558232 2.958123 2.519678 2.407312 1.560015 0.000000 1.477805 5.125551 2.622812 3.506211 1.549703 2.478215 3.158738 3.933823 4.381726 0.000000 1.478569 5.659542 3.495678 2.629583 2.478481 1.549464 3.143051 4.384426 3.950669 2.352740 0.000000 6.523955 1.407191 3.227706 4.704498 4.534432 5.369563 4.078820 2.484358 3.763940 5.661783 6.649272 0.000000 6.486172 2.507129 3.385236 5.269579 4.393843 5.548525 4.627238 2.937831 4.448317 5.370139 6.765728 1.416231 0.000000 7.723249 2.385074 4.473605 5.766453 5.878298 6.625623 5.058745 3.751385 4.805495 6.948101 7.872919 1.417814 2.449004 0.000000 7.662144 3.771551 4.700072 6.666594 5.662877 6.912230 5.923657 4.352224 5.850918 6.474111 8.068636 2.445634 1.415737 2.811784 0.000000 8.718407 3.688998 5.523436 7.055922 6.863410 7.789566 6.256897 4.928829 6.119202 7.815858 9.002283 2.446675 2.821148 1.406596 2.425942 0.000000 8.719822 4.262857 5.648378 7.474986 6.801961 7.944582 6.657826 5.203398 6.592104 7.636680 9.118922 2.859563 2.474191 2.468121 1.414499 1.422408 0.000000 10.026569 5.781700 7.071279 8.970919 8.162814 9.382576 8.105881 6.697486 8.104665 8.887755 10.514501 4.379097 3.870927 3.859214 2.561404 2.559416 1.519550 0.000000 3.754507 2.749340 1.101345 3.333433 2.246395 3.458334 2.275409 2.240204 3.432729 2.864631 4.286997 2.975728 2.886813 4.153097 4.028791 5.001894 4.980626 6.321775 0.000000 3.787343 4.253362 3.333278 1.102403 3.454306 2.243322 2.273619 3.436333 2.240646 4.306641 2.877814 5.583508 6.278915 6.516295 7.670925 7.857721 8.395883 9.901762 4.343907 0.000000 3.314172 4.039024 2.216705 3.226451 1.106199 2.259892 3.392834 2.658624 3.295714 2.195674 3.255281 4.554758 4.173443 5.963823 5.380742 6.846920 6.629183 7.936716 2.728211 4.236522 0.000000 3.312366 4.735918 3.244038 2.210561 2.260257 1.105143 3.391676 3.322247 2.684715 3.247531 2.196548 5.789210 5.925261 7.071221 7.290513 8.235100 8.361332 9.795870 4.252390 2.713150 2.443520 0.000000 4.154075 2.740322 2.222613 2.230303 3.436581 3.438356 1.103752 2.662844 2.659946 4.193575 4.182558 3.768178 4.596688 4.485706 5.822529 5.729501 6.334559 7.781416 2.684016 2.692188 4.298155 4.303402 0.000000 2.481435 4.080077 2.231315 2.237836 2.719605 2.712895 1.101520 3.423499 3.422740 2.865215 2.841045 4.966242 5.384474 5.909868 6.599706 7.024083 7.355458 8.741579 2.690309 2.698535 3.803603 3.796198 1.806761 0.000000 5.060283 2.115705 2.233080 3.241346 2.692273 3.347443 3.393749 1.108282 2.240288 4.156283 4.808637 2.677160 2.706988 4.026277 4.062655 5.027931 5.074118 6.504336 2.732619 4.243000 2.369629 3.425471 3.756997 4.320649 0.000000 5.081964 3.202757 3.239066 2.233419 3.336165 2.719315 3.389455 2.230789 1.104243 4.807665 4.192891 4.416213 4.958025 5.487126 6.337165 6.750805 7.145840 8.631885 4.238148 2.735211 3.394984 2.413365 3.751752 4.322711 2.419129 0.000000 5.452858 2.364005 3.162948 2.211162 3.963490 3.495907 2.823871 2.177041 1.103852 5.322876 4.806776 3.758957 4.739736 4.516082 6.076543 5.900158 6.596882 8.110692 4.016756 2.524627 4.352652 3.692563 2.637294 3.860174 2.950779 1.789071 0.000000 2.128581 5.928914 3.520716 4.343525 2.201484 3.054551 4.209601 4.653940 5.111225 1.111387 2.811862 6.382086 5.906859 7.722144 6.932409 8.513917 8.192234 9.373804 3.722681 5.121101 2.363546 3.527824 5.259446 3.957893 4.644868 5.345909 6.129855 0.000000 2.080290 5.174600 2.743078 4.100780 2.237264 3.380984 3.328341 4.215774 4.913389 1.103285 3.271685 5.505524 5.138561 6.701082 6.098129 7.445733 7.207106 8.375554 2.560977 4.927994 2.852266 4.241150 4.207643 2.914884 4.502655 5.496576 5.749507 1.805407 0.000000 2.080310 6.043998 4.075444 2.746871 3.373694 2.235074 3.292538 4.910377 4.232192 3.269320 1.103450 7.142355 7.437124 8.260291 8.762966 9.458045 9.712732 11.137920 4.890225 2.577523 4.242751 2.857447 4.178078 2.864561 5.496980 4.545885 4.899348 3.833522 4.028834 0.000000 2.128285 6.495384 4.346475 3.523311 3.067522 2.203383 4.198612 5.124723 4.675642 2.817323 1.111127 7.450069 7.445753 8.733875 8.727293 9.833021 9.859732 11.229540 5.117109 3.723418 3.553297 2.365495 5.251539 3.937349 5.360244 4.689075 5.598137 2.842258 3.837125 1.805065 0.000000 5.775008 2.805574 2.911859 4.874917 3.596105 4.867365 4.360144 2.643786 4.178630 4.550581 6.050419 2.194073 1.093807 3.450500 2.170731 3.914680 3.452578 4.731635 2.492732 5.946879 3.220141 5.190345 4.591774 5.057298 2.183244 4.580292 4.714871 4.965970 4.413456 6.828684 6.629708 0.000000 8.002873 2.559039 4.830073 5.740926 6.292414 6.813015 5.099473 4.038389 4.779607 7.403644 8.047704 2.166080 3.432072 1.094551 3.906207 2.186407 3.465149 4.744625 4.669467 6.334540 6.497034 7.264872 4.347445 5.972305 4.496855 5.500510 4.250811 8.256756 7.211515 8.299955 8.960207 4.347052 0.000000 7.903060 4.667231 5.204434 7.277096 5.937186 7.308739 6.555012 5.003646 6.538222 6.600853 8.391640 3.433267 2.168746 3.908751 1.097019 3.424533 2.173408 2.767987 4.476528 8.328597 5.525011 7.648056 6.593219 7.147334 4.562352 6.945181 6.896029 6.904232 6.191562 9.177109 8.955336 2.477755 5.003111 0.000000 9.665208 4.548844 6.492363 7.907537 7.883790 8.746447 7.088298 5.883653 6.964719 8.824419 9.946907 3.435412 3.918313 2.164134 3.424119 1.097220 2.181802 2.763170 5.980222 8.635733 7.911648 9.205151 6.447219 7.838489 6.042750 7.611344 6.617804 9.558393 8.425234 10.338824 10.812831 5.011888 2.510407 4.337425 0.000000 10.334273 6.262002 7.476436 9.393692 8.650044 9.874208 8.388323 7.249560 8.640014 9.264697 10.920237 4.891824 4.518990 4.220420 3.294095 2.888641 2.182917 1.106672 6.650485 10.288996 8.539032 10.384697 7.985875 8.938952 7.193769 9.268931 8.593265 9.812574 8.651615 11.485670 11.693793 5.405888 4.992578 3.535862 2.830438 0.000000 10.082321 6.294158 7.290180 9.309291 8.220523 9.544743 8.460735 7.013902 8.492376 8.847929 10.631006 4.894875 4.083387 4.647578 2.669365 3.477357 2.180115 1.103822 6.493807 10.298468 7.896080 9.928280 8.267288 9.045882 6.697557 8.962469 8.630233 9.217096 8.317557 11.337118 11.270290 4.747245 5.621571 2.413800 3.833595 1.783786 0.000000 10.875881 6.256636 7.807735 9.576214 8.906490 10.047544 8.818445 7.249004 8.576731 9.744214 11.262601 4.892217 4.524188 4.217185 3.298720 2.884209 2.182726 1.106623 7.151576 10.475509 8.631371 10.384206 8.446496 9.532152 7.005729 9.030151 8.503257 10.224636 9.302600 11.874216 11.966697 5.414516 4.986349 3.543383 2.821834 1.779528 1.783923 0.000000 C16H20O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,15,16,13,14,7,9,11,10,17,4,12,3,6,5,8,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,10.3,12.3/rA:38OOCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s2s3;s4s8;s1s5;s1s6;s2;s12;s12;s13;s14;s15s16;s17;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1201961 0.1925354 0.1754571 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= 11026 NPrTT= 55716 LenC2= 9804 LenP2D= 31981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.37D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -770.818433736939 -770.900805338455 -0.082371601516 -771.086678945397 -0.185873606943 -771.092341790681 -0.005662845283 -771.104970631600 -0.012628840919 -771.105851049536 -0.000880417936 -771.105890307643 -0.000039258107 -771.105899664284 -0.000009356641 -771.106110540904 -0.000210876620 -771.106110624849 -0.000000083945 -771.106111017812 -0.000000392964 -771.106111209090 -0.000000191278 -771.106111222033 -0.000000012943 -771.106111222489 -0.000000000457 -771.106111222574 -0.000000000085 -771.106111222584 -0.000000000010 -771.106111223 16 7.671759766180e+02 -4.419161664891e+03 1.568880458905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908210. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 2.95D+02 1.05D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 7.59D+01 1.96D+00. 114 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 2.21D-01 3.91D-02. 114 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 6.28D-05 1.03D-03. 65 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 5.47D-09 5.71D-06. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 4.72D-13 9.44D-08. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 4.38D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 526 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.114 -12.920 158.560 -11.740 -11.885 121.255 345.972 -28.744 296.598 -26.121 -38.619 220.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2739.600S Thu Mar 8 11:01:03 2018 -18.78176 -18.75549 -9.95603 -9.95531 -9.93887 -9.93728 -9.91210 -9.90860 -9.90580 -9.90480 -9.90426 -9.90080 -9.90051 -9.89927 -9.89680 -9.89494 -9.88778 -9.88482 -0.95692 -0.93050 -0.79915 -0.76948 -0.70100 -0.68504 -0.67973 -0.67124 -0.63932 -0.63315 -0.60472 -0.55596 -0.54869 -0.53106 -0.51283 -0.50210 -0.48544 -0.46876 -0.45457 -0.44903 -0.42734 -0.41528 -0.40990 -0.39471 -0.39294 -0.38148 -0.36972 -0.36795 -0.36249 -0.35370 -0.34483 -0.34071 -0.32548 -0.32031 -0.31265 -0.30974 -0.30767 -0.30013 -0.29514 -0.28745 -0.28116 -0.27436 -0.26630 -0.26260 -0.25474 -0.22115 -0.19737 -0.18170 -0.03367 -0.01845 0.05328 0.05877 0.07307 0.08120 0.08950 0.09100 0.10191 0.10350 0.10944 0.11458 0.11723 0.12146 0.13077 0.13506 0.14168 0.14615 0.15143 0.15581 0.15840 0.16100 0.16373 0.17100 0.17675 0.18390 0.18580 0.18864 0.19397 0.19901 0.20865 0.21164 0.21945 0.22479 0.23459 0.24190 0.24901 0.25300 0.25519 0.26978 0.27259 0.28432 0.28956 0.29774 0.30151 0.30764 0.31395 0.32529 0.32873 0.33622 0.34627 0.35117 0.35613 0.36211 0.36490 0.37167 0.37780 0.38816 0.39605 0.40117 0.40878 0.41207 0.41843 0.42233 0.42768 0.43884 0.44001 0.44348 0.44528 0.45155 0.45661 0.46090 0.46899 0.47788 0.48203 0.50386 0.50945 0.51488 0.54096 0.55566 0.57095 0.57862 0.59418 0.62428 0.63354 0.64403 0.66598 0.66961 0.69587 0.73208 0.75345 0.76454 0.78704 0.82640 0.84108 0.86948 0.87791 0.89744 0.90502 0.92202 0.93464 0.95476 0.96814 0.97673 0.99328 0.99985 1.01736 1.03635 1.04464 1.05272 1.05677 1.06791 1.07776 1.08394 1.09852 1.11697 1.13093 1.15637 1.17137 1.17490 1.19487 1.21408 1.22299 1.23529 1.24510 1.27648 1.29958 1.33104 1.35020 1.39241 1.39442 1.46929 1.50813 1.57064 1.72615 1.85492 22.29905 22.43796 22.53396 22.53680 22.56206 22.58074 22.61044 22.61661 22.63837 22.66085 22.66512 22.68121 22.68569 22.69770 22.71009 22.78842 41.52787 41.59910 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 O O C 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 -0.234890 -0.292077 -0.268719 -0.192030 -0.145600 -0.118246 -0.519828 -0.048666 -0.550317 -0.384246 -0.388396 0.364169 -0.339815 -0.402078 -0.432583 -0.330020 0.438169 -0.809903 0.288181 0.244215 0.226105 0.224590 0.237062 0.275836 0.218838 0.207147 0.262489 0.192998 0.231603 0.230291 0.194620 0.241673 0.247442 0.225316 0.228726 0.228126 0.221985 0.227836 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 O O C C C C C C C C C C C C C C C C -0.234890 -0.292077 0.019462 0.052185 0.080504 0.106343 -0.006931 0.170172 -0.080680 0.040355 0.036515 0.364169 -0.098143 -0.154635 -0.207268 -0.101294 0.438169 -0.131957 0.00000 -3.92807841e-02 8.05423373e-02 -7.96978351e-01 2.32114189e+02 -1.29203998e+01 1.58559626e+02 -1.17398400e+01 -1.18853180e+01 1.21254949e+02 -11.0441 -0.0005 -0.0003 0.0001 2.3201 17.5469 30.5094 41.8600 51.7555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3584 41.6811 51.6702 61.9401 96.9277 138.6318 170.3957 193.3981 228.5753 240.4483 269.0416 329.1342 334.5020 353.4811 388.5005 415.4850 457.0562 484.2832 509.7395 535.1291 566.5617 635.9797 680.8357 711.0388 712.7978 727.8218 755.4251 787.1526 800.2593 810.4615 816.6855 828.7929 841.3533 858.4886 875.5490 901.4737 911.6976 923.9017 933.0623 940.2130 961.4341 972.0717 978.2438 984.1921 989.3770 1005.2162 1006.1401 1028.5736 1046.5024 1051.2586 1059.2935 1077.9878 1098.6323 1119.8668 1123.2570 1133.0771 1145.3830 1171.9682 1175.6295 1196.7824 1201.0511 1213.7333 1219.7990 1223.5887 1250.6840 1252.0475 1267.0642 1275.0812 1283.6514 1296.3671 1304.0378 1305.2617 1327.0577 1331.4467 1341.0136 1352.4081 1370.3773 1400.4578 1414.6549 1458.4139 1466.4912 1471.0710 1474.5951 1478.0435 1479.9975 1499.4089 1583.8024 1625.5564 2943.0629 2949.3304 2972.5823 2986.0501 3009.7962 3016.0847 3030.1627 3032.2174 3048.7799 3060.2263 3064.8634 3066.3790 3078.0660 3080.0197 3082.0218 3105.4606 3120.6388 3123.2214 3160.2360 3163.9894 3.2094 1.1538 3.5948 3.4415 3.5108 3.5410 4.9097 4.2315 4.0138 3.4953 2.1366 3.6488 2.9241 3.1129 2.7348 2.9705 3.4305 2.6386 2.5192 4.7274 3.2217 6.5064 5.0581 3.2086 3.4148 4.4921 4.3299 3.8911 3.8358 1.4523 3.9253 1.3399 3.0386 3.5934 2.9984 2.5094 2.2684 2.0919 1.4862 2.4564 1.3501 2.9761 1.8623 1.6843 1.8365 2.5493 1.8222 2.2753 1.5234 1.4022 1.5177 3.0274 1.6137 1.2051 1.1909 1.5820 1.3755 1.3337 1.4450 1.5807 1.6289 2.1066 1.2666 4.2950 1.3312 1.4177 1.5620 1.3529 1.3462 1.5016 1.3155 1.3099 1.5538 1.5563 1.3143 1.3279 4.3807 1.2432 3.6151 1.0843 1.0835 1.0459 1.0894 1.0970 1.0995 2.6480 6.4023 6.4614 1.0672 1.0686 1.0373 1.0847 1.0846 1.0624 1.0615 1.0861 1.0978 1.0922 1.0923 1.0975 1.0915 1.0983 1.1036 1.1062 1.0893 1.0890 1.0943 1.0945 0.0016 0.0012 0.0057 0.0078 0.0194 0.0401 0.0840 0.0933 0.1236 0.1191 0.0911 0.2329 0.1928 0.2292 0.2432 0.3021 0.4222 0.3646 0.3857 0.7976 0.6093 1.5505 1.3814 0.9558 1.0222 1.4020 1.4558 1.4205 1.4473 0.5620 1.5425 0.5423 1.2673 1.5603 1.3543 1.2015 1.1109 1.0521 0.7623 1.2794 0.7353 1.6569 1.0500 0.9612 1.0592 1.5177 1.0869 1.4183 0.9830 0.9130 1.0034 2.0727 1.1476 0.8904 0.8853 1.1967 1.0632 1.0793 1.1767 1.3339 1.3844 1.8284 1.1104 3.7886 1.2269 1.3094 1.4775 1.2959 1.3069 1.4869 1.3181 1.3148 1.6122 1.6255 1.3925 1.4310 4.8470 1.4366 4.2625 1.3588 1.3728 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