Gaussian 09 GINC-KIMIK2024 CBGUSER 000230339 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:20,9,10,19,6,7,13,14,16,17,8,5,18,12,15,11,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:46OO1NNCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s6;s7;s2s4;s11;s12;s12;s1;s13s15;s14s15;s1;s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10778.inp" -scrdir="/scratch/" chk=000230339.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 000230339 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 16 16 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 15 18 11 5 6 7 8 11 35 8 21 22 9 23 24 10 25 26 27 28 29 30 31 32 33 34 12 13 14 16 36 17 37 16 17 38 39 19 40 41 20 42 43 44 45 46 1.3679 1.465 1.2211 1.497 1.5009 1.4917 1.4802 1.3975 1.0117 1.5463 1.1111 1.1099 1.5292 1.1147 1.1116 1.5314 1.1129 1.1137 1.1115 1.1177 1.095 1.0952 1.0983 1.0952 1.0964 1.0947 1.4931 1.3979 1.41 1.3976 1.0911 1.3864 1.0938 1.4027 1.414 1.0838 1.088 1.5279 1.1024 1.1022 1.5232 1.1099 1.1098 1.0977 1.0965 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 15 5 5 6 8 8 11 3 3 3 8 8 21 3 3 3 9 9 23 3 3 3 10 10 25 4 4 4 5 5 27 6 6 6 29 29 30 7 7 7 32 32 33 2 2 4 11 11 13 12 12 16 12 12 17 1 1 16 13 13 15 14 14 15 1 1 1 19 19 40 18 18 18 20 20 42 19 19 19 44 44 45 1 3 3 3 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 12 12 12 13 13 13 14 14 14 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 18 6 7 7 11 35 35 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 5 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 12 12 13 14 14 16 36 36 17 37 37 16 17 17 15 38 38 15 39 39 19 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 118.5637 111.2657 112.0825 112.9494 121.0034 117.1536 121.787 107.3409 113.537 109.7761 109.9969 109.78 106.3981 110.0427 108.2535 112.7111 109.1603 110.1569 106.3833 116.3486 107.2618 107.1764 109.8755 109.659 105.9931 110.5675 109.5345 109.3192 110.4423 110.0224 106.8768 110.8646 112.0351 110.9462 107.8462 107.7925 107.1646 110.9848 111.5946 112.0391 107.2774 107.4095 107.2891 120.9256 123.937 115.1115 121.8932 117.9656 120.0974 120.6605 120.1851 119.1509 120.3519 119.2772 120.37 125.455 112.816 121.729 118.4308 119.879 121.6888 118.7153 121.8821 119.4005 102.5665 108.5815 108.5561 112.8996 112.925 110.8331 110.9353 109.5541 109.5795 110.7134 110.727 105.1714 110.8209 111.9696 111.9522 107.0916 107.0732 107.6697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 11 35 35 35 8 8 35 35 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 2 2 4 4 11 11 14 14 11 11 13 13 12 12 36 36 12 12 37 37 1 1 17 17 1 1 16 16 1 1 1 40 40 40 41 41 41 18 18 18 42 42 42 43 43 43 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 17 19 40 41 8 21 22 8 21 22 9 23 24 9 23 24 10 25 26 10 25 26 5 27 28 5 27 28 2 12 2 12 4 27 28 4 27 28 4 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 13 14 13 14 16 36 16 36 17 37 17 37 15 38 15 38 15 39 15 39 13 38 13 38 14 39 14 39 20 42 43 20 42 43 20 42 43 44 45 46 44 45 46 44 45 46 -0.8356 179.1381 -179.5389 -59.8342 60.7385 -82.4306 39.3571 158.2937 150.0213 -88.191 30.7456 160.3522 41.1295 -76.2584 -72.5713 168.206 50.8181 61.6942 -61.7544 -175.2098 -64.9494 171.602 58.1466 -95.4743 142.5908 25.7952 81.8526 -40.0824 -156.878 -3.5117 178.2707 179.2866 1.069 -176.2965 -54.8969 62.8514 59.7288 -178.8716 -61.1234 -57.0233 64.3763 -177.8754 -168.6511 70.8127 -48.9117 -49.9836 -170.5198 69.7558 66.48 -54.0562 -173.7807 178.0706 58.4715 -61.8639 -59.8451 -179.4443 60.2204 56.2751 -63.324 176.3406 130.8063 -46.7871 -51.0367 131.3699 -178.7345 0.5838 -1.1914 178.1269 179.1399 -0.5085 1.5016 -178.1469 0.2495 179.8267 -179.0758 0.5014 -0.8543 179.6827 178.7903 -0.6728 -179.6292 0.8016 0.3993 -179.1699 179.9303 -0.5931 -0.0949 179.3817 -179.9588 57.5104 -57.3937 63.3895 -59.1413 -174.0454 -63.3253 174.1439 59.2398 -179.9637 60.5336 -60.4959 -58.108 -177.6107 61.3598 58.1392 -61.3636 177.607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 11326 LenP2D= 34979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.58D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00275 0.00301 0.00329 0.00358 0.00378 0.00405 0.00464 0.00493 0.00571 0.00825 0.00861 0.01599 0.01692 0.01755 0.01985 0.02053 0.02071 0.02081 0.02101 0.02111 0.02157 0.02182 0.02222 0.03685 0.03779 0.03960 0.04133 0.04625 0.04898 0.04983 0.05299 0.05385 0.05415 0.05417 0.05436 0.05483 0.05515 0.05563 0.05602 0.05611 0.05682 0.05787 0.08197 0.08986 0.09390 0.09559 0.09932 0.11009 0.12161 0.12529 0.12608 0.12956 0.13249 0.13528 0.15208 0.15421 0.15799 0.15998 0.15999 0.16000 0.16001 0.16002 0.16009 0.16012 0.16017 0.16037 0.16094 0.16187 0.19048 0.19876 0.21684 0.21790 0.21997 0.22029 0.22058 0.22403 0.22902 0.23082 0.23267 0.23735 0.24349 0.25109 0.25289 0.26045 0.28516 0.28971 0.29358 0.29577 0.30101 0.30560 0.32003 0.32193 0.32220 0.32327 0.32370 0.32434 0.32499 0.32543 0.32619 0.32687 0.32745 0.33344 0.33412 0.33444 0.33540 0.33902 0.33966 0.34062 0.34088 0.34126 0.34177 0.34255 0.34265 0.34325 0.34389 0.34654 0.34790 0.35059 0.35659 0.35951 0.37669 0.41095 0.41649 0.44769 0.45051 0.45485 0.45755 0.46226 0.48559 0.52395 0.87731 RFO step: Lambda=-9.62260067D-08. 1 2 3 0.00127006 0.00000124 0.00000000 0.00000064 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.64324 2.79016 2.40988 2.79751 2.80893 2.80303 2.78094 2.62379 1.92643 2.93480 2.10660 2.09233 2.91023 2.08891 2.11389 2.93794 2.09272 2.09015 2.08632 2.08467 2.08924 2.08855 2.08701 2.09054 2.08840 2.08959 2.84241 2.67813 2.68723 2.66782 2.07341 2.64968 2.06853 2.68091 2.68261 2.06666 2.06747 2.89179 2.09826 2.09826 2.91883 2.08955 2.08956 2.08635 2.09053 2.09048 2.06252 1.96966 2.00054 2.01517 2.11735 2.07573 2.08954 1.93181 1.97020 1.90132 1.88743 1.90369 1.86745 1.97597 1.87357 1.95245 1.89844 1.91132 1.84642 2.03182 1.87342 1.88963 1.90337 1.90563 1.85162 1.96502 1.91439 1.87589 1.91110 1.90649 1.88922 1.92132 1.95843 1.92277 1.87558 1.89563 1.88837 1.92310 1.94904 1.94261 1.87968 1.88305 1.88386 2.11600 2.12566 2.04140 2.16537 2.05123 2.06629 2.11683 2.10893 2.05673 2.11310 2.05711 2.11296 2.17371 2.01610 2.09334 2.08374 2.08526 2.11412 2.09287 2.12085 2.06946 1.86993 1.91168 1.91173 1.93663 1.93657 1.89711 1.94674 1.89917 1.89962 1.92521 1.92514 1.86588 1.93162 1.94448 1.94428 1.87906 1.87904 1.88258 0.00018 3.13346 3.13991 -1.04125 1.03791 -1.45992 0.65846 2.73022 2.46816 -1.69664 0.37512 2.80773 0.71238 -1.30578 -1.12725 3.06058 1.04242 1.20047 -0.93717 -2.92912 -1.13374 3.01180 1.01985 -1.55091 2.59960 0.54936 1.62678 -0.50590 -2.55614 -0.06071 3.09715 3.04450 -0.08083 3.03215 -1.11650 0.94959 0.86561 3.00015 -1.21695 -1.15941 0.97513 3.04121 -3.03637 1.15887 -0.94626 -0.95526 -3.04321 1.13485 1.05492 -1.03302 -3.13815 -3.10974 1.08526 -1.02149 -0.98784 -3.07602 1.10042 1.02815 -1.06003 3.11641 2.81876 -0.29621 -0.33919 2.82902 -3.13085 -0.03004 -0.01609 3.08471 3.13730 0.00285 0.02077 -3.11367 0.00020 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0.00011 -0.00023 -0.00023 -0.00014 -0.00013 0.00107 0.00097 0.00107 0.00104 0.00093 0.00104 0.00105 0.00094 0.00105 -0.00051 -0.00045 -0.00049 -0.00043 -0.00037 -0.00040 -0.00046 -0.00040 -0.00043 -0.00003 0.00005 -0.00010 -0.00008 0.00002 -0.00006 0.00004 -0.00002 0.00002 -0.00005 -0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00004 0.00006 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00007 0.00002 0.00001 0.00001 -0.00004 0.00001 0.00003 0.00004 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00010 0.00000 -0.00003 0.00019 -0.00009 0.00018 -0.00010 -0.00002 -0.00008 0.00001 0.00000 0.00004 0.00006 0.00012 -0.00008 0.00007 -0.00009 0.00000 -0.00004 0.00000 0.00004 0.00005 -0.00009 0.00002 -0.00002 -0.00005 -0.00016 0.00026 -0.00003 -0.00005 0.00004 -0.00002 0.00000 0.00004 -0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00007 0.00020 -0.00027 -0.00016 0.00010 0.00006 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0.00010 0.00024 0.00011 0.00004 -0.00009 0.00049 0.00047 0.00049 0.00054 0.00052 0.00054 0.00051 0.00049 0.00051 0.00024 0.00022 0.00025 0.00031 0.00029 0.00032 0.00033 0.00031 0.00033 -0.00006 0.00003 -0.00019 -0.00013 -0.00008 -0.00024 0.00005 0.00012 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00004 0.00001 0.00000 -0.00003 0.00005 0.00001 0.00002 0.00003 0.00000 0.00004 0.00004 -0.00002 -0.00006 0.00007 0.00002 0.00000 -0.00001 0.00002 0.00006 0.00007 0.00001 0.00001 0.00005 -0.00001 0.00001 -0.00008 0.00001 0.00001 0.00002 0.00003 0.00000 0.00015 -0.00001 0.00017 0.00028 -0.00006 -0.00002 0.00003 -0.00002 -0.00015 0.00017 -0.00011 0.00017 -0.00005 0.00018 -0.00012 0.00006 -0.00006 -0.00006 -0.00001 -0.00009 0.00014 0.00008 -0.00001 -0.00001 -0.00011 0.00000 -0.00009 0.00028 0.00006 -0.00026 0.00001 0.00002 -0.00004 0.00011 -0.00001 -0.00003 -0.00005 0.00012 -0.00003 -0.00009 0.00004 0.00002 -0.00006 0.00008 0.00034 -0.00041 -0.00019 0.00010 0.00008 -0.00007 -0.00022 0.00027 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00005 0.00001 -0.00006 -0.00001 0.00004 -0.00003 0.00001 -0.00005 0.00004 0.00006 -0.00009 0.00004 0.00005 0.00008 -0.00018 0.00003 0.00008 -0.00006 0.00002 -0.00005 0.00008 -0.00002 -0.00003 -0.00001 0.00012 0.00001 0.00013 0.00018 0.00022 -0.00021 -0.00047 -0.00051 -0.00082 -0.00108 -0.00111 -0.00107 -0.00102 -0.00096 -0.00052 -0.00047 -0.00041 0.00093 0.00090 0.00092 0.00045 0.00042 0.00044 0.00117 0.00116 0.00103 0.00296 0.00295 0.00283 0.00020 0.00009 -0.00161 -0.00171 -0.00026 -0.00033 -0.00044 0.00001 -0.00006 -0.00016 0.00004 -0.00003 -0.00014 -0.00017 -0.00013 -0.00012 -0.00025 -0.00021 -0.00020 -0.00033 -0.00030 -0.00028 -0.00039 -0.00050 -0.00034 -0.00028 -0.00039 -0.00023 -0.00043 -0.00053 -0.00037 -0.00242 -0.00218 -0.00232 -0.00208 0.00002 -0.00033 -0.00022 -0.00058 0.00000 0.00006 0.00024 0.00029 0.00005 -0.00005 0.00040 0.00031 -0.00008 0.00005 -0.00013 0.00000 0.00000 0.00009 0.00012 0.00021 0.00001 -0.00012 -0.00010 -0.00023 0.00155 0.00143 0.00156 0.00157 0.00145 0.00158 0.00155 0.00143 0.00156 -0.00027 -0.00023 -0.00024 -0.00012 -0.00008 -0.00009 -0.00013 -0.00009 -0.00010 2.64318 2.79019 2.40970 2.79738 2.80885 2.80279 2.78098 2.62391 1.92645 2.93478 2.10657 2.09232 2.91024 2.08890 2.11393 2.93798 2.09273 2.09015 2.08629 2.08473 2.08925 2.08857 2.08704 2.09055 2.08844 2.08963 2.84239 2.67808 2.68730 2.66784 2.07341 2.64967 2.06855 2.68096 2.68268 2.06667 2.06748 2.89183 2.09825 2.09827 2.91875 2.08956 2.08957 2.08637 2.09056 2.09048 2.06267 1.96965 2.00071 2.01545 2.11729 2.07571 2.08957 1.93179 1.97006 1.90149 1.88732 1.90385 1.86740 1.97614 1.87345 1.95251 1.89838 1.91126 1.84641 2.03173 1.87356 1.88972 1.90336 1.90562 1.85151 1.96502 1.91430 1.87617 1.91116 1.90623 1.88923 1.92133 1.95839 1.92288 1.87557 1.89560 1.88832 1.92322 1.94900 1.94252 1.87971 1.88307 1.88380 2.11608 2.12600 2.04099 2.16518 2.05134 2.06637 2.11676 2.10872 2.05700 2.11307 2.05713 2.11297 2.17374 2.01610 2.09331 2.08379 2.08527 2.11406 2.09286 2.12089 2.06943 1.86994 1.91163 1.91177 1.93668 1.93648 1.89715 1.94679 1.89924 1.89944 1.92524 1.92522 1.86582 1.93164 1.94444 1.94436 1.87904 1.87901 1.88257 0.00030 3.13346 3.14004 -1.04107 1.03813 -1.46013 0.65799 2.72971 2.46735 -1.69771 0.37401 2.80666 0.71136 -1.30675 -1.12777 3.06011 1.04201 1.20140 -0.93627 -2.92820 -1.13329 3.01222 1.02029 -1.54974 2.60075 0.55039 1.62974 -0.50295 -2.55331 -0.06052 3.09724 3.04289 -0.08254 3.03189 -1.11683 0.94916 0.86562 3.00009 -1.21711 -1.15938 0.97509 3.04108 -3.03653 1.15874 -0.94637 -0.95550 -3.04342 1.13465 1.05459 -1.03332 -3.13843 -3.11013 1.08476 -1.02182 -0.98812 -3.07641 1.10019 1.02773 -1.06057 3.11604 2.81634 -0.29839 -0.34152 2.82694 -3.13082 -0.03037 -0.01631 3.08414 3.13730 0.00291 0.02101 -3.11338 0.00025 3.12962 -3.10138 0.02799 -0.00956 3.13552 3.12461 -0.01350 -3.13878 0.01524 0.01160 -3.11757 -3.14059 -0.00239 -0.00702 3.13119 3.13774 1.00983 -1.01742 1.05168 -1.07623 -3.10348 -1.05934 3.09594 1.06869 3.13771 1.04765 -1.05549 -1.03264 -3.12270 1.05734 1.02464 -1.06542 3.11462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000015 0.007468 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.067827e-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 R44 R45 R46 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 15 18 11 5 6 7 8 11 35 8 21 22 9 23 24 10 25 26 27 28 29 30 31 32 33 34 12 13 14 16 36 17 37 16 17 38 39 19 40 41 20 42 43 44 45 46 1.3987 1.4765 1.2753 1.4804 1.4864 1.4833 1.4716 1.3884 1.0194 1.553 1.1148 1.1072 1.54 1.1054 1.1186 1.5547 1.1074 1.1061 1.104 1.1032 1.1056 1.1052 1.1044 1.1063 1.1051 1.1058 1.5041 1.4172 1.422 1.4117 1.0972 1.4021 1.0946 1.4187 1.4196 1.0936 1.0941 1.5303 1.1104 1.1104 1.5446 1.1057 1.1057 1.104 1.1063 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 15 5 5 6 8 8 11 3 3 3 8 8 21 3 3 3 9 9 23 3 3 3 10 10 25 4 4 4 5 5 27 6 6 6 29 29 30 7 7 7 32 32 33 2 2 4 11 11 13 12 12 16 12 12 17 1 1 16 13 13 15 14 14 15 1 1 1 19 19 40 18 18 18 20 20 42 19 19 19 44 44 45 1 3 3 3 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 12 12 12 13 13 13 14 14 14 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 18 6 7 7 11 35 35 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 5 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 4 12 12 13 14 14 16 36 36 17 37 37 16 17 17 15 38 38 15 39 39 19 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 118.1737 112.8534 114.6225 115.4607 121.3154 118.9305 119.722 110.6846 112.8844 108.9376 108.1419 109.0733 106.9968 113.2145 107.3477 111.8674 108.7726 109.5107 105.792 116.4147 107.3393 108.268 109.055 109.1844 106.09 112.5874 109.6866 107.4806 109.4978 109.2339 108.2445 110.0833 112.2098 110.1667 107.463 108.6114 108.1956 110.1856 111.6716 111.3033 107.6975 107.8909 107.937 121.2379 121.7916 116.9637 124.0664 117.5268 118.3898 121.2856 120.8331 117.8417 121.0716 117.8635 121.0636 124.5447 115.5141 119.9396 119.3895 119.4765 121.1303 119.9124 121.5159 118.5714 107.1391 109.5309 109.5339 110.9605 110.9575 108.6965 111.54 108.8142 108.8405 110.3064 110.3024 106.907 110.6735 111.4107 111.3991 107.662 107.6609 107.8638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 15 15 15 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 11 11 11 35 35 35 8 8 35 35 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 2 2 4 4 11 11 14 14 11 11 13 13 12 12 36 36 12 12 37 37 1 1 17 17 1 1 16 16 1 1 1 40 40 40 41 41 41 18 18 18 42 42 42 43 43 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 15 15 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 16 17 19 40 41 8 21 22 8 21 22 9 23 24 9 23 24 10 25 26 10 25 26 5 27 28 5 27 28 2 12 2 12 4 27 28 4 27 28 4 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 13 14 13 14 16 36 16 36 17 37 17 37 15 38 15 38 15 39 15 39 13 38 13 38 14 39 14 39 20 42 43 20 42 43 20 42 43 44 45 46 44 45 46 44 45 0.0104 179.5338 179.9033 -59.6593 59.4678 -83.6472 37.7271 156.4304 141.4154 -97.2102 21.493 160.8711 40.8161 -74.8159 -64.5867 175.3583 59.7263 68.782 -53.6959 -167.8263 -64.9584 172.5636 58.4332 -88.8605 148.9459 31.476 93.2077 -28.9859 -146.4558 -3.4786 177.4534 174.4371 -4.631 173.7294 -63.9705 54.4077 49.5959 171.896 -69.7259 -66.4295 55.8706 174.2487 -173.9709 66.3986 -54.2164 -54.7323 -174.3628 65.0221 60.4425 -59.188 -179.803 -178.1752 62.1807 -58.5268 -56.5989 -176.243 63.0495 58.9087 -60.7354 178.5571 161.5031 -16.9714 -19.4344 162.0911 -179.3843 -1.7212 -0.922 176.7411 179.7538 0.1632 1.1902 -178.4003 0.0115 179.3171 -177.7193 1.5863 -0.5431 179.6493 179.0343 -0.7733 -179.8384 0.8679 0.658 -178.6358 -179.9434 -0.1301 -0.3964 179.4168 179.6903 57.7767 -58.3834 60.1669 -61.7466 -177.9068 -60.7845 177.302 61.1418 179.7932 60.0391 -60.4617 -59.1591 -178.9132 60.586 58.7151 -61.0391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,9,10,19,6,7,13,14,16,17,8,5,18,12,15,11,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:46OO1NNCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s6;s7;s2s4;s11;s12;s12;s1;s13s15;s14s15;s1;s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.353173 0.000000 10.009412 4.652013 0.000000 6.398610 2.279931 3.771918 0.000000 8.549471 3.577132 1.496962 2.488024 0.000000 10.550387 4.611668 1.500919 4.459937 2.474563 0.000000 10.896763 5.943727 1.491677 4.890316 2.478898 2.494760 0.000000 7.867901 2.797128 2.451892 1.480215 1.546296 3.138824 3.737280 0.000000 11.907310 5.872089 2.482837 5.679755 3.791980 1.529210 3.092428 4.246487 0.000000 11.013873 6.277569 2.568700 5.500844 3.078596 3.128304 1.531444 4.582374 3.939161 0.000000 5.630871 1.221146 4.666135 1.397452 3.374463 5.005590 5.851817 2.504968 6.302860 6.245102 0.000000 4.140645 2.399210 6.002727 2.439885 4.608204 6.447574 7.064209 3.830174 7.775262 7.349541 1.493065 0.000000 3.698555 3.534767 6.380345 3.016616 4.897039 7.031430 7.204848 4.437736 8.427663 7.339175 2.527635 1.397928 0.000000 3.598555 2.982031 7.146881 3.575313 5.834436 7.438855 8.312070 4.875303 8.688771 8.643517 2.488334 1.410003 2.432940 0.000000 1.367919 5.034147 8.654009 5.051266 7.200494 9.184443 9.571763 6.514527 10.539792 9.722137 4.270776 2.778441 2.405687 2.409430 0.000000 2.462646 4.736726 7.762027 4.355954 6.275012 8.425458 8.534837 5.804553 9.824852 8.612255 3.808734 2.429003 1.397586 2.817872 1.402661 0.000000 2.317471 4.325311 8.399754 4.752940 7.028886 8.761737 9.488282 6.137728 10.041259 9.751124 3.771702 2.426093 2.811807 1.386430 1.413996 2.460273 0.000000 1.465043 7.378982 10.641869 7.175033 9.154544 11.302050 11.371082 8.644906 12.700590 11.386380 6.561647 5.086427 4.280799 4.840773 2.435975 2.885698 3.681761 0.000000 2.335587 8.648616 12.112788 8.575428 10.630741 12.733546 12.878405 10.052617 14.119265 12.902700 7.898815 6.406961 5.738906 5.933254 3.641532 4.359643 4.625455 1.527924 0.000000 3.722072 9.879850 13.056042 9.647361 11.566463 13.761266 13.695470 11.113163 15.172432 13.639274 9.073472 7.599946 6.745419 7.290738 4.915646 5.349458 6.039434 2.513531 1.523194 0.000000 8.273780 3.204369 2.191796 2.745226 1.111130 2.639359 3.019400 2.191059 4.139708 3.102348 3.191998 4.379313 4.651828 5.598536 6.932283 6.014157 6.772067 8.876073 10.345988 11.282264 0.000000 8.416493 4.260580 2.144051 2.720040 1.109861 3.406296 2.537857 2.187318 4.617022 3.038574 3.772850 4.751166 4.737017 6.081890 7.112592 6.041310 7.146531 8.863448 10.369039 11.192662 1.778395 0.000000 9.900944 3.737874 2.131498 3.954180 2.562902 1.114664 3.430340 2.729924 2.167919 4.045967 4.294245 5.773829 6.535188 6.630427 8.539570 7.916990 7.986127 10.759941 12.142885 13.250959 2.606851 3.649038 0.000000 10.755214 4.892541 2.185569 4.991558 2.904108 1.111599 2.732630 3.849901 2.178453 2.777953 5.366437 6.742204 7.237779 7.761474 9.405523 8.604535 9.044988 11.452858 12.890718 13.876706 2.675288 3.746703 1.782446 0.000000 10.719800 6.281186 2.109249 4.845657 2.710182 3.426443 1.112920 3.838912 3.986878 2.177799 5.974461 7.059552 7.060497 8.351330 9.430085 8.333158 9.453521 11.107166 12.618407 13.369186 3.447923 2.344244 4.230566 3.782778 0.000000 11.922988 6.739300 2.108737 5.773600 3.417389 2.697810 1.113745 4.488818 2.698730 2.175633 6.740518 8.020680 8.243974 9.217075 10.587491 9.588474 10.435711 12.435862 13.936570 14.775348 3.977320 3.588696 3.744683 2.991405 1.778214 0.000000 8.387843 3.737930 2.661330 2.127644 2.197082 3.547851 3.829431 1.111542 4.336658 4.954408 3.337536 4.520565 5.079807 5.490859 7.071946 6.380132 6.703496 9.145172 10.532074 11.574077 3.115528 2.563454 3.284005 4.436668 3.728255 4.432674 0.000000 8.202602 2.428575 2.723329 2.129524 2.196288 2.846879 4.182636 1.117671 3.863388 5.000789 2.622223 4.086233 4.958797 4.910512 6.848487 6.312325 6.262377 9.114984 10.467017 11.618269 2.542671 3.113904 2.092248 3.593250 4.520793 4.779701 1.790545 0.000000 12.334082 6.101305 3.433134 6.277832 4.586930 2.174906 4.116549 4.903031 1.094980 4.778927 6.713574 8.202010 8.969288 8.996556 10.974194 10.356159 10.369303 13.204585 14.585949 15.695458 4.770163 5.510851 2.447756 2.565927 5.057095 3.724865 5.080678 4.303371 0.000000 12.665580 6.766118 2.846479 6.421868 4.282973 2.189666 2.894031 4.994595 1.095204 3.616668 7.125770 8.566474 9.097286 9.564429 11.298988 10.491519 10.892827 13.376961 14.827812 15.816146 4.632521 4.934737 3.092786 2.504575 3.807247 2.185115 5.037282 4.777534 1.770167 0.000000 11.910121 6.008109 2.659802 5.578152 3.949514 2.178471 3.380202 4.104914 1.098348 4.538643 6.333496 7.794913 8.487925 8.665145 10.550255 9.874613 10.017397 12.731273 14.132763 15.206325 4.533903 4.713349 2.578175 3.095468 4.036823 2.943257 3.926852 3.756027 1.772104 1.765175 0.000000 11.836494 7.345816 3.500071 6.454577 4.071261 4.092377 2.178551 5.562261 4.667132 1.095199 7.255862 8.298915 8.179834 9.624729 10.574422 9.402872 10.688811 12.115259 13.638806 14.292169 4.151763 3.854137 5.074659 3.732097 2.522921 2.497430 5.830547 6.039635 5.513120 4.126392 5.231817 0.000000 11.353010 6.259917 2.854008 5.874648 3.467614 2.847403 2.187085 4.905789 3.616147 1.096400 6.434480 7.609440 7.722913 8.829236 10.049128 9.014859 9.980908 11.799955 13.295997 14.086703 3.253504 3.722135 3.759862 2.161041 3.101619 2.552203 5.400511 5.096475 4.261683 3.286128 4.433550 1.764883 0.000000 10.133319 5.821055 2.884344 5.017682 2.823525 3.574967 2.191318 4.366368 4.671254 1.094708 5.683549 6.644437 6.497484 7.977165 8.873955 7.716982 9.003860 10.438014 11.954929 12.648313 2.641014 2.589069 4.282721 3.196290 2.540722 3.101925 4.877383 4.901958 5.480570 4.531441 5.237902 1.765016 1.764620 0.000000 6.136717 3.190892 4.240816 1.011741 2.951790 5.165222 5.163599 2.140465 6.340625 5.797731 2.113299 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8.262683 7.945234 7.771694 6.399831 2.074537 0.000000 4.561527 2.501023 6.957869 4.000576 5.838203 6.849953 8.256612 5.034390 8.088703 8.604834 2.654150 2.162249 3.420783 1.094619 3.443158 3.921133 2.179017 5.880869 6.970343 8.360628 5.304472 6.407527 5.931821 6.970521 8.496201 9.062488 5.857988 4.782484 8.175558 9.018420 8.220701 9.650476 8.660336 8.019766 4.487500 4.338505 0.000000 2.785652 5.838805 8.465102 5.015300 6.993420 9.184261 9.232731 6.443764 10.609110 9.455275 4.747738 3.448633 2.169909 3.920294 2.193828 1.093632 3.455716 2.597676 4.117642 4.785717 6.750305 6.728373 8.692947 9.337543 8.905377 10.258670 6.824672 7.052834 11.155240 11.253570 10.658907 10.174194 10.006438 8.570639 4.434911 2.462526 5.014327 0.000000 2.563096 4.924890 9.204361 5.870123 7.931087 9.250523 10.394370 7.160212 10.558051 10.628690 4.685263 3.458103 3.913836 2.183295 2.167421 3.438576 1.094060 4.037160 4.776341 6.276897 7.378337 8.275028 8.395095 9.306841 10.501849 11.290620 7.879791 7.114648 10.685298 11.447210 10.691343 11.609825 10.767521 9.890555 6.000311 5.009830 2.538901 4.349158 0.000000 2.123455 7.503798 10.505585 7.147459 9.027787 11.095921 11.256691 8.585386 12.569978 11.286459 6.614340 5.177302 4.200827 5.100756 2.757253 2.851165 4.076650 1.110351 2.188662 2.807118 8.605868 8.797192 10.573616 11.103178 10.999629 12.314347 9.075752 9.104054 13.025113 13.217981 12.718492 11.994407 11.749602 10.320343 6.693183 4.694782 6.108267 2.352424 4.505139 0.000000 2.123492 7.583877 10.677730 7.044102 9.221698 11.317772 11.525532 8.504525 12.708471 11.792613 6.612807 5.172712 4.196816 5.103838 2.755950 2.848697 4.080449 1.110351 2.188625 2.812045 8.973253 9.025666 10.719230 11.497670 11.199791 12.528019 8.836138 8.988214 13.185930 13.425596 12.703291 12.529525 12.312466 10.915419 6.486593 4.705498 6.117884 2.360318 4.512995 1.804487 0.000000 2.627341 8.918709 12.488019 9.048380 11.037913 12.883755 13.366030 10.499868 14.336191 13.376756 8.255803 6.764671 6.151662 6.178213 3.961733 4.793084 4.836854 2.157727 1.105744 2.189481 10.516618 10.961786 12.237973 12.846551 13.216939 14.403443 11.065820 10.836577 14.651884 15.068305 14.506432 14.155515 13.718371 12.422534 8.734870 6.885237 6.968414 4.637495 4.671613 2.521930 3.091205 0.000000 2.632792 8.989873 12.633300 8.970782 11.196793 13.075683 13.591337 10.437460 14.459374 13.801429 8.258354 6.765030 6.151036 6.186319 3.965226 4.793397 4.846309 2.158068 1.105745 2.189430 10.817295 11.144402 12.365936 13.187176 13.382331 14.585489 10.875244 10.744412 14.796911 15.251009 14.496675 14.605722 14.198144 12.914859 8.581694 6.893248 6.983122 4.641067 4.687025 3.091631 2.518293 1.776653 0.000000 4.608416 10.979602 14.248385 10.727477 12.773861 14.818800 15.032423 12.192868 16.264149 15.099270 10.152078 8.659104 7.790092 8.281794 5.890200 6.380018 6.984526 3.502087 2.192880 1.104047 12.384512 12.548527 14.224274 14.857196 14.731452 16.077887 12.598812 12.648160 16.679909 16.961249 16.352738 15.789813 15.567515 14.130704 10.224513 8.318752 9.163155 5.864409 6.934322 3.818684 3.820490 2.533309 2.530439 0.000000 4.159613 10.181671 13.174726 9.616731 11.707169 13.866121 13.925608 11.065196 15.278479 14.105361 9.221535 7.774666 6.753721 7.628735 5.208818 5.391545 6.467785 2.814950 2.203878 1.106262 11.446516 11.413784 13.306559 14.001479 13.535019 14.951417 11.354444 11.595659 15.775498 15.957662 15.287019 14.765290 14.661769 13.173483 9.001629 7.147321 8.602557 4.717432 6.657417 3.178261 2.630560 3.116219 2.557437 1.784338 0.000000 4.158205 10.122345 13.039961 9.694716 11.559737 13.688981 13.710113 11.129645 15.166055 13.693076 9.223621 7.778533 6.759305 7.625154 5.209365 5.396102 6.463032 2.818093 2.203709 1.106234 11.166056 11.240230 13.191507 13.683790 13.376518 14.778446 11.543717 11.686387 15.643167 15.787090 15.301272 14.323079 14.199970 12.693709 9.154196 7.145279 8.593125 4.719696 6.647723 2.628563 3.190916 2.554423 3.115994 1.784302 1.788400 0.000000 0.9594752 0.0840748 0.0799393 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 235 235 235 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 11250 LenP2D= 34725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.36D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 233 233 233 233 233 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -883.616639799754 -883.640202096391 -0.023562296637 -883.893346334947 -0.253144238556 -882.692372952285 1.200973382663 -883.937746150254 -1.245373197969 -884.056249164576 -0.118503014322 -884.060573049521 -0.004323884945 -884.060947357578 -0.000374308057 -884.061166697398 -0.000219339820 -884.061177561489 -0.000010864092 -884.061157463545 0.000020097944 -884.061155914553 0.000001548993 -884.061157932559 -0.000002018006 -884.061157905755 0.000000026803 -884.061157955814 -0.000000050059 -884.061157957950 -0.000000002135 -884.061157957971 -0.000000000022 -884.061157957978 -0.000000000007 -884.061157958 18 8.802357273202e+02 -4.995786599850e+03 1.763108941492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.21142308e-01 1.84139494e+00 1.53009570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 7 7 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 1 1 1 1 1 1 0.012590973 0.000085060 0.000274434 -0.025950599 -0.058220922 -0.031149748 0.006712389 0.002123399 -0.013658206 -0.010043013 -0.007210440 -0.002516841 -0.008416711 -0.002778323 0.009311124 0.004356809 -0.000599243 0.010035683 -0.006800431 -0.000607622 0.013132025 0.006369116 -0.001783232 0.000613060 -0.002173212 -0.002878898 0.000849745 -0.000381172 0.000212175 -0.004730843 0.015942244 0.053222775 0.031439649 -0.008655535 -0.003817086 0.000917693 -0.005980411 0.007183577 0.001284629 -0.005275806 -0.009627785 0.000613651 -0.001881336 -0.010713206 0.003372501 0.003528897 0.002786411 -0.001205576 -0.000968851 0.001036223 -0.000641172 0.005434323 -0.015461266 0.004405815 0.001925180 -0.000024345 -0.000011659 0.008788112 0.002147847 -0.000402564 0.000705680 -0.002034871 -0.001148862 -0.002192543 -0.001211224 0.002031918 -0.003348413 0.005618637 -0.000639206 0.000914977 0.000109506 -0.002339380 -0.000902902 -0.002418890 -0.001980628 0.004324504 0.001783566 -0.000989181 0.000664191 0.001641454 -0.005167401 0.006526217 0.008229357 0.000375963 -0.002830667 -0.005968693 -0.003348416 -0.004840783 0.003630288 -0.002639607 0.002730735 -0.000006351 0.003651912 -0.003913039 0.005865449 -0.000452697 -0.002481027 -0.003681718 -0.003687874 0.007051914 0.001383842 -0.000901536 0.007211578 0.003746079 0.003598709 -0.002687336 0.002353012 -0.001080917 -0.001219696 -0.000373753 -0.000233241 0.003027592 0.005717848 -0.001835057 0.003373269 -0.001519030 0.000745546 0.001530356 0.004695663 -0.003597439 0.001383230 0.006069545 0.000825053 -0.002825011 0.002894314 -0.000396949 -0.002759515 0.002629608 -0.001211317 0.004760617 -0.000706522 0.000348215 -0.001818229 0.004656956 0.004061247 -0.001506665 0.001820835 -0.005922255 0.058220922 0.009301103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.075777835336 -884.075803120099 -0.000025284764 -884.075803023823 0.000000096276 -884.075803269004 -0.000000245180 -884.075803277632 -0.000000008629 -884.075803281668 -0.000000004035 -884.075803281968 -0.000000000300 -884.075803281968 0.000000000000 -884.075803282002 -0.000000000035 -884.075803282 9 8.795529362715e+02 -4.970887145423e+03 1.751059876445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795908 -18.719827 -14.019150 -13.977098 -9.991548 -9.971449 -9.959022 -9.921312 -9.920732 -9.914784 -9.914327 -9.912668 -9.912272 -9.907395 -9.907080 -9.906161 -9.904989 -9.896615 -9.878200 -9.874394 -0.972581 -0.932549 -0.836585 -0.822053 -0.782243 -0.727264 -0.692917 -0.684637 -0.675707 -0.673197 -0.636865 -0.622818 -0.575683 -0.564675 -0.562656 -0.548214 -0.532712 -0.522607 -0.493715 -0.490247 -0.469961 -0.441788 -0.436427 -0.428549 -0.421060 -0.406518 -0.398648 -0.391926 -0.387760 -0.380375 -0.378994 -0.368709 -0.364546 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0.297178 0.205887 0.276809 0.246607 0.253766 0.202927 0.202783 0.220618 0.220140 0.229305 0.209713 0.210232 0.00000 9.39508955e-01 1.94047781e+00 2.01335731e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3880 4.9322 0.5117 5.5037 -101.3386 -120.2155 -124.3283 3.1331 2.8284 2.1047 13.9556 -4.9214 -9.0342 3.1331 2.8284 2.1047 147.4269 -13.2192 -42.8073 23.3311 47.5793 -37.6335 13.0827 -2.4859 -11.9986 2.4827 -15001.2336 -1218.1175 -538.6485 176.4348 -90.4910 -121.8215 108.8546 -262.9871 113.3795 -2838.5840 -2829.6315 -298.9562 29.6467 -83.2319 -3.9253 0 -884.0758033 4.026E-9 3.022E-5 10.3756206,-3.6589417,-6.7166789,2.3294195,2.1028749,1.5647687 C01 [X(C16H26N2O2)] 0.939509 1.9404778 0.2013357 @ -0.000058705 -0.000005159 -0.000017763 0.000044205 0.000114444 0.000048363 -0.000010154 0.000010071 -0.000078712 0.000021652 0.000029309 0.000015789 -0.000033216 0.000000945 0.000043961 0.000014272 0.000032594 0.000024165 0.000048925 -0.000039358 0.000053912 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-0.000000027 -0.000001568 -0.000003724 0.000004733 0.000015469 -0.000008136 0.000002780 -0.000010722 -0.000007863 -0.000003638 -0.000003381 0.000002637 0.000005170 0.000000610 0.000008302 -0.000001707 -0.000002796 -0.000007214 -0.000013545 -0.000003869 0.000007556 0.000011693 -0.000001561 0.000008386 0.000004959 -0.000002250 -0.000018331 -0.000011466 0.000000149 0.000008184 0.000001840 -0.000003852 -0.000003339 0.000002901 0.000009818 0.000001629 0.000008115 -0.000001770 252.18339999999984 AuxInfo=1/0/N:20,9,10,19,6,7,13,14,16,17,8,5,18,12,15,11,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:46OO1NNCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s6;s7;s2s4;s11;s12;s12;s1;s13s15;s14s15;s1;s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000230339 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:20,9,10,19,6,7,13,14,16,17,8,5,18,12,15,11,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:46OO1NNCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s6;s7;s2s4;s11;s12;s12;s1;s13s15;s14s15;s1;s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11615.inp" -scrdir="/scratch/" chk=000230339-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 000230339 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 16 16 14 14 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 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000054 0.084268 0.025407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.585699e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.1985286566 252 584 252 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,9,10,19,6,7,13,14,16,17,8,5,18,12,15,11,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:46OO1NNCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s6;s7;s2s4;s11;s12;s12;s1;s13s15;s14s15;s1;s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.443040 0.000000 10.118808 4.492870 0.000000 6.553462 2.321753 3.805395 0.000000 8.691646 3.513120 1.480377 2.516583 0.000000 10.501008 4.371095 1.486421 4.456710 2.471877 0.000000 11.104423 5.842457 1.483298 4.941562 2.494279 2.511032 0.000000 8.007769 2.820489 2.495515 1.471608 1.553031 3.215464 3.741448 0.000000 11.907173 5.637739 2.527008 5.735356 3.825289 1.540028 3.103047 4.372655 0.000000 11.283422 6.306454 2.582444 5.653673 3.191725 3.174290 1.554691 4.694150 3.908155 0.000000 5.739856 1.275256 4.592801 1.388449 3.343384 4.872326 5.828970 2.493466 6.205572 6.342465 0.000000 4.239678 2.431011 5.977998 2.466601 4.622671 6.325587 7.108145 3.845078 7.694567 7.496629 1.504141 0.000000 3.756556 3.713045 6.517153 2.956376 5.067450 7.123182 7.453095 4.413221 8.527917 7.791178 2.580514 1.417208 0.000000 3.680268 2.859616 7.041453 3.725685 5.775302 7.154456 8.251026 4.982083 8.476372 8.580771 2.502330 1.422023 2.438657 0.000000 1.398743 5.099178 8.732969 5.166300 7.314786 9.119539 9.746466 6.614906 10.519891 9.976365 4.346513 2.844028 2.443647 2.442623 0.000000 2.493908 4.883083 7.912693 4.358761 6.453552 8.497872 8.809883 5.821231 9.916173 9.066439 3.869348 2.465666 1.411750 2.826883 1.418674 0.000000 2.383741 4.255458 8.344409 4.907651 7.018926 8.515543 9.491599 6.257052 9.862324 9.751790 3.807331 2.458923 2.820008 1.402150 1.419577 2.457248 0.000000 1.476487 7.512476 10.798106 7.249622 9.332705 11.340433 11.655948 8.717145 12.772477 11.803689 6.651803 5.163107 4.314188 4.908255 2.467118 2.903367 3.741625 0.000000 2.419382 8.829513 12.283107 8.726816 10.822442 12.771701 13.157088 10.195885 14.202744 13.269495 8.053257 6.550787 5.808422 6.098287 3.736551 4.405195 4.791794 1.530268 0.000000 3.810819 10.052268 13.200640 9.696006 11.724368 13.809875 13.965502 11.156217 15.255388 14.049568 9.175168 7.695668 6.760027 7.425712 4.995712 5.356973 6.189373 2.542254 1.544580 0.000000 8.244477 3.055767 2.172027 2.679645 1.114765 2.628987 3.103394 2.175486 4.150281 3.319723 3.059740 4.262652 4.813757 5.288633 6.888891 6.143397 6.517471 8.954143 10.404454 11.361342 0.000000 8.713024 4.285134 2.116916 2.820432 1.107212 3.382976 2.515435 2.182117 4.635464 3.087478 3.833330 4.885415 5.018699 6.166965 7.376670 6.351505 7.292060 9.186492 10.699267 11.475021 1.786120 0.000000 9.802615 3.480945 2.100288 3.923420 2.551917 1.105405 3.426987 2.808079 2.165477 4.122040 4.139539 5.617170 6.564150 6.326782 8.424952 7.920265 7.713931 10.731499 12.130232 13.239887 2.579966 3.628486 0.000000 10.573485 4.593268 2.167804 4.938471 2.887443 1.118623 2.815094 3.899365 2.184884 2.884284 5.172309 6.534154 7.329594 7.289667 9.224917 8.650465 8.608601 11.420713 12.821871 13.865101 2.647113 3.702512 1.773774 0.000000 10.981881 6.174259 2.098965 4.861369 2.673850 3.427252 1.107417 3.766041 4.028217 2.183487 5.933902 7.109480 7.264385 8.361388 9.645844 8.592744 9.537239 11.413093 12.932914 13.646428 3.473557 2.280062 4.195802 3.831117 0.000000 12.097931 6.593008 2.109996 5.792113 3.415320 2.743077 1.106058 4.468422 2.733292 2.184162 6.680553 8.026951 8.438078 9.131882 10.726093 9.814308 10.412996 12.681601 14.184263 15.010704 4.053493 3.548859 3.747377 3.143894 1.768806 0.000000 8.564225 3.798023 2.776941 2.116403 2.185260 3.724607 3.822167 1.104033 4.613975 5.014856 3.343700 4.552383 4.934626 5.739303 7.197386 6.307892 6.950284 9.174038 10.665694 11.547301 3.087873 2.483889 3.466385 4.567448 3.613348 4.417637 0.000000 8.293046 2.450780 2.697077 2.087555 2.181201 2.899171 4.134666 1.103161 3.924489 5.106094 2.599799 4.072898 4.929377 4.966273 6.901274 6.305565 6.324347 9.151917 10.580494 11.646833 2.562435 3.088569 2.178443 3.657926 4.390473 4.694864 1.788421 0.000000 12.231596 5.833957 3.470372 6.327903 4.615899 2.182498 4.125337 5.058743 1.105576 4.727540 6.592636 8.069313 9.031989 8.691300 10.864001 10.388860 10.082642 13.190918 14.576049 15.701771 4.753908 5.521722 2.469016 2.523657 5.096194 3.773981 5.411449 4.427445 0.000000 12.689050 6.545161 2.874769 6.473571 4.302559 2.209056 2.888245 5.093946 1.105211 3.523661 7.034665 8.499206 9.234027 9.350201 11.303168 10.624214 10.717288 13.489332 14.938978 15.936551 4.651584 4.926667 3.102610 2.547327 3.844972 2.231989 5.260612 4.817954 1.782455 0.000000 12.007353 5.792684 2.751032 5.671200 4.014125 2.182682 3.413207 4.244358 1.104399 4.541844 6.268039 7.768629 8.578570 8.586807 10.612584 9.979760 9.977038 12.855208 14.297307 15.336384 4.562909 4.789354 2.536979 3.104314 4.118578 2.955308 4.252063 3.765578 1.794814 1.789827 0.000000 12.131541 7.377301 3.512956 6.575203 4.153155 4.167654 2.197234 5.625440 4.671593 1.106267 7.342927 8.446712 8.629625 9.575660 10.848986 9.871580 10.708313 12.563777 14.032227 14.732040 4.358597 3.859944 5.164757 3.903042 2.501561 2.517653 5.817946 6.104137 5.507785 4.080126 5.247546 0.000000 11.626997 6.356970 2.902495 6.101471 3.654083 2.940858 2.215255 5.116789 3.552169 1.105134 6.603595 7.805834 8.257129 8.759771 10.319889 9.529559 9.964975 12.249471 13.683177 14.542006 3.564101 3.829171 3.915263 2.345686 3.114230 2.551196 5.569013 5.320502 4.171069 3.119335 4.396881 1.785624 0.000000 10.415227 5.876983 2.870886 5.183615 2.932259 3.566223 2.211089 4.479381 4.615869 1.105766 5.801413 6.812151 7.007952 7.906436 9.145924 8.221068 8.999072 10.887069 12.337512 13.087263 2.838297 2.656366 4.318324 3.186042 2.559783 3.112256 4.925233 5.018686 5.388568 4.422352 5.242867 1.788332 1.787940 0.000000 6.291659 3.228515 4.406793 1.019422 3.091171 5.267038 5.360453 2.157841 6.513537 6.082947 2.090578 2.617301 2.606509 3.987506 4.956219 3.949239 4.968355 6.809172 8.314677 9.167667 3.377040 3.045262 4.838675 5.764361 5.073458 6.239110 2.390415 2.956392 7.189447 7.179584 6.384419 6.903689 6.669239 5.553318 0.000000 4.641565 4.072245 6.036542 2.694079 4.577988 6.843133 6.825401 4.047530 8.237528 7.186681 2.838614 2.192322 1.097198 3.443643 3.425228 2.154929 3.916287 4.948181 6.476404 7.245961 4.476115 4.324091 6.425983 7.089059 6.510593 7.827551 4.434276 4.776566 8.858160 8.854536 8.262683 7.945233 7.771694 6.399832 2.074536 0.000000 4.561527 2.501023 6.957869 4.000576 5.838203 6.849952 8.256612 5.034390 8.088703 8.604834 2.654150 2.162249 3.420783 1.094619 3.443158 3.921133 2.179017 5.880870 6.970343 8.360628 5.304473 6.407527 5.931820 6.970521 8.496200 9.062487 5.857988 4.782483 8.175558 9.018420 8.220700 9.650475 8.660335 8.019766 4.487500 4.338504 0.000000 2.785651 5.838804 8.465102 5.015300 6.993421 9.184261 9.232731 6.443764 10.609110 9.455275 4.747739 3.448633 2.169909 3.920294 2.193827 1.093631 3.455716 2.597676 4.117641 4.785716 6.750306 6.728373 8.692947 9.337544 8.905378 10.258671 6.824673 7.052834 11.155240 11.253570 10.658906 10.174195 10.006438 8.570640 4.434911 2.462526 5.014327 0.000000 2.563095 4.924891 9.204361 5.870124 7.931088 9.250524 10.394371 7.160213 10.558052 10.628691 4.685264 3.458103 3.913837 2.183296 2.167422 3.438577 1.094060 4.037159 4.776341 6.276897 7.378338 8.275028 8.395095 9.306841 10.501849 11.290621 7.879792 7.114649 10.685299 11.447210 10.691343 11.609825 10.767522 9.890556 6.000311 5.009830 2.538902 4.349158 0.000000 2.123456 7.503798 10.505586 7.147460 9.027787 11.095921 11.256691 8.585386 12.569978 11.286460 6.614341 5.177303 4.200828 5.100756 2.757253 2.851165 4.076651 1.110352 2.188662 2.807117 8.605869 8.797192 10.573616 11.103179 10.999629 12.314348 9.075753 9.104054 13.025114 13.217981 12.718492 11.994407 11.749603 10.320344 6.693183 4.694782 6.108268 2.352425 4.505139 0.000000 2.123492 7.583876 10.677730 7.044102 9.221698 11.317771 11.525532 8.504524 12.708471 11.792613 6.612807 5.172712 4.196816 5.103838 2.755949 2.848696 4.080448 1.110351 2.188624 2.812045 8.973253 9.025665 10.719230 11.497670 11.199790 12.528018 8.836138 8.988213 13.185930 13.425595 12.703291 12.529525 12.312466 10.915419 6.486593 4.705497 6.117884 2.360318 4.512994 1.804487 0.000000 2.627342 8.918709 12.488019 9.048381 11.037914 12.883755 13.366031 10.499869 14.336192 13.376757 8.255803 6.764672 6.151663 6.178214 3.961733 4.793084 4.836855 2.157727 1.105744 2.189481 10.516619 10.961786 12.237974 12.846552 13.216939 14.403444 11.065821 10.836577 14.651885 15.068305 14.506432 14.155515 13.718371 12.422534 8.734870 6.885238 6.968415 4.637496 4.671613 2.521930 3.091205 0.000000 2.632793 8.989872 12.633300 8.970782 11.196793 13.075683 13.591337 10.437460 14.459374 13.801429 8.258354 6.765030 6.151036 6.186319 3.965225 4.793396 4.846309 2.158068 1.105745 2.189430 10.817295 11.144402 12.365935 13.187175 13.382331 14.585489 10.875244 10.744412 14.796911 15.251008 14.496674 14.605721 14.198143 12.914859 8.581694 6.893248 6.983122 4.641066 4.687025 3.091631 2.518292 1.776653 0.000000 4.608417 10.979602 14.248385 10.727477 12.773862 14.818800 15.032423 12.192868 16.264150 15.099271 10.152079 8.659105 7.790093 8.281794 5.890200 6.380018 6.984526 3.502088 2.192880 1.104047 12.384512 12.548527 14.224274 14.857197 14.731453 16.077887 12.598813 12.648160 16.679910 16.961249 16.352738 15.789813 15.567515 14.130705 10.224513 8.318752 9.163155 5.864409 6.934322 3.818684 3.820490 2.533309 2.530440 0.000000 4.159614 10.181671 13.174726 9.616731 11.707170 13.866122 13.925608 11.065196 15.278479 14.105362 9.221536 7.774666 6.753722 7.628735 5.208818 5.391544 6.467786 2.814950 2.203877 1.106262 11.446516 11.413784 13.306559 14.001480 13.535019 14.951417 11.354444 11.595659 15.775499 15.957662 15.287019 14.765290 14.661770 13.173483 9.001629 7.147322 8.602557 4.717432 6.657417 3.178261 2.630561 3.116219 2.557436 1.784338 0.000000 4.158206 10.122344 13.039961 9.694716 11.559737 13.688981 13.710114 11.129645 15.166055 13.693077 9.223621 7.778533 6.759305 7.625154 5.209365 5.396102 6.463032 2.818093 2.203709 1.106233 11.166057 11.240230 13.191506 13.683790 13.376518 14.778446 11.543718 11.686386 15.643168 15.787090 15.301272 14.323079 14.199971 12.693709 9.154196 7.145280 8.593125 4.719696 6.647723 2.628562 3.190916 2.554423 3.115993 1.784302 1.788400 0.000000 C16H26N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:20,9,10,19,6,7,13,14,16,17,8,5,18,12,15,11,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3,16.3,19.1/rA:46OO1NNCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s5;s6;s7;s2s4;s11;s12;s12;s1;s13s15;s14s15;s1;s18;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s13;s14;s16;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9594752 0.0840748 0.0799393 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= 14878 NPrTT= 74418 LenC2= 11250 LenP2D= 34725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.36D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 233 233 233 233 233 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -883.640078872522 -883.775559128127 -0.135480255605 -883.832576802282 -0.057017674155 -883.225305538233 0.607271264048 -884.029220649320 -0.803915111086 -884.071005845327 -0.041785196007 -884.075545088905 -0.004539243578 -884.075673029272 -0.000127940367 -884.075770230991 -0.000097201719 -884.075774920776 -0.000004689785 -884.075732998803 0.000041921973 -884.075732295117 0.000000703686 -884.075733349150 -0.000001054033 -884.075733354558 -0.000000005408 -884.075733398592 -0.000000044034 -884.075733399193 -0.000000000601 -884.075733399283 -0.000000000090 -884.075733399261 0.000000000023 -884.075733399 18 8.795532719562e+02 -4.970887418655e+03 1.751059884643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428995. IVT= 212602 IEndB= 212602 NGot= 939524096 MDV= 431192114 LenX= 431192114 LenY= 431128169 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= 31878 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229963. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 4.56D+02 1.20D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.75D+02 2.78D+00. 138 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 5.04D-01 5.82D-02. 138 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 2.00D-04 1.04D-03. 67 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.63D-08 1.33D-05. 4 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.38D-12 1.09D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 5.84D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 625 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.625 9.337 181.598 -7.978 15.933 136.118 439.471 17.229 342.179 -18.905 62.246 236.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3229.600S Thu Jan 4 13:19:58 2018 -18.79590 -18.71983 -14.01915 -13.97710 -9.99155 -9.97145 -9.95902 -9.92131 -9.92073 -9.91479 -9.91433 -9.91266 -9.91227 -9.90739 -9.90707 -9.90616 -9.90499 -9.89661 -9.87819 -9.87438 -0.97258 -0.93255 -0.83658 -0.82205 -0.78224 -0.72726 -0.69292 -0.68464 -0.67570 -0.67320 -0.63686 -0.62282 -0.57568 -0.56467 -0.56266 -0.54822 -0.53271 -0.52261 -0.49371 -0.49025 -0.46996 -0.44179 -0.43643 -0.42855 -0.42106 -0.40652 -0.39865 -0.39192 -0.38776 -0.38038 -0.37899 -0.36870 -0.36455 -0.36232 -0.35896 -0.34506 -0.33983 -0.33316 -0.33073 -0.32397 -0.32145 -0.32047 -0.31734 -0.30784 -0.30353 -0.30001 -0.29552 -0.28757 -0.28254 -0.28015 -0.27338 -0.23378 -0.20878 -0.20056 -0.19241 -0.14967 -0.06027 -0.04293 0.02239 0.04305 0.05295 0.07845 0.08380 0.08777 0.09386 0.10099 0.10688 0.11026 0.11194 0.11651 0.11916 0.13311 0.13443 0.14222 0.14503 0.14779 0.15012 0.15488 0.15985 0.16133 0.16403 0.16765 0.17153 0.17290 0.17467 0.17739 0.18069 0.18805 0.19471 0.19758 0.20447 0.20769 0.21151 0.21331 0.21397 0.21562 0.22553 0.23380 0.24269 0.24840 0.25167 0.25942 0.26425 0.26844 0.26979 0.28059 0.28370 0.28672 0.29599 0.30197 0.30247 0.31068 0.31728 0.32036 0.32205 0.32685 0.33628 0.33854 0.34783 0.35521 0.35810 0.36679 0.36942 0.37159 0.38340 0.38755 0.39638 0.39883 0.40446 0.40582 0.41259 0.41923 0.42504 0.43393 0.43569 0.44784 0.45318 0.45798 0.46618 0.47193 0.47793 0.48837 0.49211 0.51085 0.51771 0.53934 0.55972 0.56774 0.58800 0.61370 0.62256 0.63316 0.65304 0.66373 0.68437 0.73264 0.74657 0.76464 0.77470 0.81449 0.81793 0.82438 0.83537 0.85153 0.85990 0.87305 0.87610 0.90552 0.91222 0.92186 0.93499 0.93726 0.94917 0.95598 0.96824 0.97617 0.97919 0.99029 1.01561 1.02537 1.03157 1.04154 1.04612 1.06497 1.07520 1.08034 1.08750 1.09550 1.10143 1.10399 1.11576 1.12309 1.13725 1.14500 1.16192 1.16651 1.17746 1.18192 1.19464 1.22890 1.25041 1.28329 1.29480 1.34549 1.35538 1.36972 1.37973 1.47829 1.49629 1.53872 1.72454 1.78879 22.28091 22.48606 22.49426 22.50446 22.55301 22.56693 22.57026 22.57947 22.58756 22.63499 22.64548 22.64920 22.65790 22.66722 22.71710 22.78017 31.50682 31.54165 41.55902 41.58062 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N N 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 H H H H H H -0.260512 -0.288831 -0.088900 -0.380732 -0.340471 -0.317261 -0.382386 -0.390927 -0.696346 -0.685020 0.150566 0.277922 -0.354273 -0.341399 0.353319 -0.366586 -0.377982 -0.257554 -0.394337 -0.677626 0.225951 0.194856 0.227903 0.186322 0.209160 0.218090 0.225562 0.247875 0.213007 0.210382 0.226828 0.213274 0.222063 0.222176 0.297159 0.205904 0.276810 0.246651 0.253739 0.202918 0.202766 0.220591 0.220121 0.229297 0.209707 0.210225 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 N N C C C C C C C C C C C C C C C C -0.260512 -0.288831 -0.088900 -0.083572 0.080336 0.096965 0.044863 0.082510 -0.046130 -0.027507 0.150566 0.277922 -0.148369 -0.064589 0.353319 -0.119935 -0.124243 0.148130 0.046374 -0.028397 0.00000 9.60963832e-01 1.83354734e+00 6.35720523e-01 3.07624875e+02 9.33718342e+00 1.81597503e+02 -7.97813810e+00 1.59333192e+01 1.36118084e+02 -26.8184 -7.1218 -2.2556 -0.0015 -0.0010 0.0008 7.2324 12.8569 18.7922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.2832 8.7574 17.9184 39.5238 43.1119 47.8742 70.1930 79.6759 83.0572 97.5706 112.1773 144.9298 153.7503 174.2001 202.6235 214.5832 222.0901 261.8995 270.1085 275.7860 278.8628 289.5440 318.8847 348.1759 398.5082 407.8411 414.7248 454.8462 478.6062 486.0930 504.0319 518.3097 545.9501 626.6206 631.2947 683.8972 735.3687 746.8812 756.3331 768.1539 768.6783 795.5506 799.7258 809.6161 837.7183 856.7779 895.1439 895.8178 902.0580 932.7997 973.2326 977.5427 990.1009 992.2120 1009.8290 1025.9854 1053.1593 1053.5632 1066.8616 1073.1389 1086.3540 1113.3202 1116.7117 1136.0452 1142.2852 1144.0571 1176.5742 1183.2584 1203.6667 1230.5502 1231.3214 1246.4890 1270.7440 1280.7858 1286.3553 1299.0713 1304.2458 1310.4008 1322.9381 1336.9211 1340.7594 1368.1957 1370.6190 1375.4130 1379.8360 1382.2479 1387.5024 1396.1821 1422.1918 1441.5521 1456.4704 1465.2694 1469.3603 1472.0721 1475.6501 1476.9433 1480.3040 1480.4716 1480.9952 1487.3073 1490.9646 1495.7081 1507.9538 1560.3421 1598.4689 1619.3488 2870.6360 2909.2789 2946.8119 2976.2104 2979.6371 2981.9048 2986.3252 3005.4519 3006.1297 3017.9621 3023.8831 3030.1619 3035.6883 3054.0569 3071.5834 3075.4935 3079.0863 3082.3203 3085.4773 3088.3529 3092.0847 3117.1927 3153.1250 3164.7421 3173.0762 3570.0004 3.1286 4.0262 3.9451 3.6989 4.6957 2.7042 3.5105 2.4075 2.1216 2.8852 3.4526 2.1303 2.4628 2.2860 2.0965 1.5080 1.1614 3.2051 2.2935 2.3271 2.5203 3.0131 3.6773 4.5756 2.6087 3.1021 3.1826 4.8395 2.6437 2.7642 1.7698 2.0337 3.2342 6.0817 6.3949 4.0343 1.8263 2.7554 3.6415 1.1336 1.0946 3.1160 1.2617 1.4024 2.7933 1.5824 1.1680 1.9782 1.7362 1.3910 2.4791 6.0853 1.3850 4.2979 2.9148 2.8460 2.7168 2.5785 2.2128 1.8861 2.1929 1.6054 1.3636 2.1701 1.4503 2.4682 1.9416 1.3546 2.1054 1.2616 3.1434 1.5635 2.0487 1.1601 1.1037 1.1705 1.3290 1.3574 1.3131 1.3501 1.2255 3.1989 1.2710 1.2894 1.2506 1.7048 1.2652 1.2340 4.0219 1.1522 1.0687 1.0552 1.3631 1.0625 1.2117 1.0620 1.0517 1.0773 1.1069 1.0802 1.1210 1.0851 2.3836 7.1147 7.0291 6.2756 1.0715 1.0675 1.0550 1.0352 1.0362 1.0409 1.0561 1.1049 1.0614 1.0909 1.0612 1.0876 1.1009 1.1015 1.0990 1.0992 1.1005 1.1030 1.0988 1.1004 1.1051 1.0888 1.0880 1.0934 1.0971 1.0775 0.0005 0.0002 0.0007 0.0034 0.0051 0.0037 0.0102 0.0090 0.0086 0.0162 0.0256 0.0264 0.0343 0.0409 0.0507 0.0409 0.0338 0.1295 0.0986 0.1043 0.1155 0.1488 0.2203 0.3268 0.2441 0.3040 0.3225 0.5899 0.3568 0.3848 0.2649 0.3219 0.5680 1.4070 1.5016 1.1117 0.5819 0.9056 1.2273 0.3941 0.3811 1.1619 0.4754 0.5416 1.1549 0.6844 0.5514 0.9353 0.8324 0.7131 1.3835 3.4261 0.7999 2.4929 1.7513 1.7651 1.7754 1.6863 1.4839 1.2797 1.5248 1.1724 1.0019 1.6502 1.1149 1.9034 1.5836 1.1174 1.7972 1.1256 2.8080 1.4312 1.9492 1.1212 1.0761 1.1638 1.3320 1.3733 1.3540 1.4218 1.2980 3.5281 1.4068 1.4371 1.4029 1.9191 1.4350 1.4173 4.7929 1.4107 1.3357 1.3348 1.7339 1.3565 1.5546 1.3649 1.3579 1.3912 1.4304 1.4079 1.4682 1.4302 3.1934 10.2058 10.5817 9.6958 5.2023 5.3233 5.3976 5.4028 5.4203 5.4531 5.5491 5.8804 5.6512 5.8540 5.7172 5.8837 5.9774 6.0532 6.1090 6.1255 6.1472 6.1743 6.1632 6.1838 6.2254 6.2333 6.3735 6.4521 6.5081 8.0907 0.2892 1.4674 0.0733 0.1922 3.7549 0.7098 0.0931 2.6442 0.1474 0.2969 1.1319 0.1428 9.3888 2.1516 1.4984 0.2873 0.0986 1.1278 3.1249 2.8004 1.1410 1.0784 21.0795 2.5992 1.2340 4.5670 2.4152 1.8653 6.0358 4.1481 55.9220 49.0271 26.9314 10.9663 4.7233 22.1082 5.2125 8.7729 15.8147 5.9106 9.3944 3.0493 11.9924 10.3172 9.0376 46.2183 3.0314 3.0115 6.5754 0.1988 9.5842 117.8652 1.6425 2.5297 12.4269 11.2347 11.4271 1.8494 33.2778 36.1753 29.8264 2.8423 35.2348 6.3142 0.3908 2.0552 38.3313 197.6691 37.0137 0.3577 229.1720 12.6629 203.1200 7.8883 0.0072 14.2766 3.2580 0.8718 6.8551 8.5257 14.2479 0.1170 14.1029 9.1916 16.3056 13.0126 27.2998 25.3852 3.6955 37.9102 9.8434 30.1995 222.3946 14.8128 106.8400 6.8221 4.2468 40.5366 43.4927 9.2224 2.4366 4.6610 37.9943 72.9774 77.5192 176.7153 78.3295 58.0044 33.4503 29.9689 37.9193 24.5627 54.9151 27.8518 23.4464 17.3171 47.4079 13.0514 20.1268 0.0310 48.1572 69.7158 47.8038 81.3195 43.5079 45.0366 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