Gaussian 09 GINC-KIMIK2070 CBGUSER 000281140 EM64L-G09RevD.01 23-Mar-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 295.1199609999998 0 1 AuxInfo=1/0/N:19,20,21,14,15,10,11,16,17,18,13,9,12,8,6,7,3,4,5,2,1/E:(2,3)(4,5)(6,7)(9,10)(18,19)/CRV:11.3,12.3,13.3,15.1,16.1,21.4/rA:48P4OOOOO1O1CC3CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;;s2s8;s8;s8;s3s6s8;s9;s13;s13;s3;s4;s5;s16;s17;s18;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31757.inp" -scrdir="/scratch/" chk=000281140.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 000281140 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 31 16 16 16 16 16 16 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 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R47 1 1 1 1 2 3 3 4 5 6 8 8 8 8 9 10 10 10 11 11 11 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 4 5 7 9 12 16 17 18 12 9 10 11 12 13 22 23 24 25 26 27 14 15 28 29 30 31 32 33 19 34 35 20 36 37 21 38 39 40 41 42 43 44 45 46 47 48 1.6591 1.6266 1.6511 1.4702 1.4073 1.3798 1.4609 1.4675 1.4527 1.2068 1.5219 1.5358 1.5322 1.5451 1.3518 1.1012 1.0995 1.0957 1.1034 1.0959 1.0975 1.4925 1.4941 1.1027 1.0981 1.1019 1.0954 1.1016 1.1045 1.5153 1.1048 1.1051 1.516 1.1068 1.1084 1.5174 1.1096 1.1067 1.101 1.0963 1.0963 1.1003 1.0984 1.0951 1.103 1.0988 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 2 2 2 4 4 5 1 12 1 1 9 9 9 10 10 11 2 2 8 8 8 8 22 22 23 8 8 8 25 25 26 3 3 6 9 9 14 13 13 13 28 28 29 13 13 13 31 31 32 3 3 3 19 19 34 4 4 4 20 20 36 5 5 5 21 21 38 16 16 16 40 40 41 17 17 17 43 43 44 18 18 18 46 46 47 1 1 1 1 1 1 2 3 4 5 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 5 7 5 7 7 9 16 17 18 10 11 12 11 12 12 8 13 13 22 23 24 23 24 24 25 26 27 26 27 27 6 8 8 14 15 15 28 29 30 29 30 30 31 32 33 32 33 33 19 34 35 34 35 35 20 36 37 36 37 37 21 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 98.7811 100.9606 119.1448 102.7603 115.4022 116.8535 114.5167 118.1378 116.2201 117.3481 112.712 109.5188 107.6936 110.2652 104.7638 111.8162 114.3053 117.1458 128.2701 111.3966 111.3323 111.8621 107.7982 106.2427 107.9636 110.772 112.0369 111.2546 108.3303 107.1256 107.1082 121.1326 110.1723 128.6646 122.6808 121.109 116.2042 113.3924 111.6474 110.3849 106.889 107.0333 107.1758 112.7932 111.0146 111.3262 107.3991 107.8027 106.1881 110.3963 108.4833 100.8404 112.3733 113.2022 110.8709 103.1787 109.5417 108.1179 112.3639 112.3797 110.8795 111.7262 100.6805 109.7547 112.1369 112.4827 109.435 110.8364 111.6973 111.3582 107.5694 107.3594 107.8218 110.7953 111.3448 111.6454 106.2822 108.1634 108.4005 112.0848 111.7907 111.1844 107.1366 106.8606 107.5055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 2 5 7 2 4 7 1 1 16 16 12 12 12 1 1 1 1 1 1 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 2 2 8 8 9 9 9 15 15 15 9 9 9 14 14 14 3 3 3 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 2 2 4 4 4 5 5 5 9 9 12 12 16 16 16 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 9 9 9 17 17 17 18 18 18 8 13 6 8 19 34 35 20 36 37 21 38 39 2 13 2 13 2 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 6 3 6 3 6 14 15 14 15 28 29 30 28 29 30 31 32 33 31 32 33 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 -174.8354 80.2392 -49.1655 -48.63 54.7991 -176.8654 -137.0066 121.2638 -6.1565 86.572 -98.9863 -2.1744 175.9851 77.7499 -45.7873 -162.3051 -172.6969 -52.8439 68.0902 70.5954 -170.1994 -54.8899 10.8359 -162.8614 -112.3084 73.9943 125.8916 -47.8057 -77.1564 43.2054 164.0992 45.5709 165.9328 -73.1735 166.0339 -73.6042 47.2895 66.4619 -54.6294 -174.4952 -58.118 -179.2093 60.9248 -174.2478 64.6609 -55.205 121.7621 -60.2557 -118.0273 59.9549 1.3999 179.3821 -177.1659 1.9067 -3.6216 175.451 -22.4088 -143.2219 97.6725 158.4762 37.6631 -81.4425 -164.1764 -43.5861 74.4863 14.9536 135.5439 -106.3837 -67.5085 52.4285 173.0446 53.7447 173.6817 -65.7022 -179.6992 -59.7623 60.8539 -54.7891 63.2713 -175.4168 -172.682 -54.6216 66.6902 61.4306 179.491 -59.1971 -78.7609 41.5481 161.7046 169.0612 -70.6298 49.5267 45.2039 165.5129 -74.3307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 288 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 48 48 48 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= 17020 NPrTT= 83957 LenC2= 15184 LenP2D= 46635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.16D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00194 0.00222 0.00279 0.00301 0.00334 0.00376 0.00431 0.00548 0.00572 0.00842 0.01037 0.01298 0.01636 0.01812 0.02093 0.02226 0.02842 0.03342 0.04602 0.04891 0.05133 0.05236 0.05431 0.05462 0.05506 0.05542 0.05577 0.05613 0.05637 0.05670 0.05698 0.05746 0.05783 0.05804 0.05829 0.05838 0.05911 0.06250 0.06799 0.06995 0.07081 0.07226 0.07590 0.10987 0.11550 0.11745 0.12011 0.13202 0.13383 0.13641 0.13774 0.14789 0.14984 0.15467 0.15580 0.15634 0.15739 0.15826 0.15937 0.15957 0.15973 0.15995 0.16002 0.16005 0.16011 0.16028 0.16039 0.16051 0.16070 0.16095 0.16189 0.16344 0.16391 0.16796 0.17173 0.18730 0.19617 0.20780 0.21845 0.22199 0.23101 0.23312 0.24080 0.25049 0.25560 0.25674 0.26329 0.27038 0.28251 0.29146 0.29442 0.29713 0.30812 0.30819 0.30972 0.32236 0.32695 0.32784 0.32917 0.32971 0.33021 0.33159 0.33170 0.33254 0.33339 0.33377 0.33429 0.33473 0.33580 0.33611 0.33684 0.33722 0.33776 0.33848 0.33860 0.33932 0.34038 0.34092 0.34103 0.34125 0.34155 0.34221 0.34284 0.34828 0.35955 0.37434 0.37855 0.39328 0.41166 0.41500 0.45046 0.46116 0.49362 0.50292 0.63378 0.72550 1.00292 RFO step: Lambda=-1.35687532D-07. 1 2 3 0.00287415 0.00000312 0.00000000 0.00000152 0.00000003 0.00000003 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 R47 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 A83 A84 A85 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 3.28726 3.23006 3.27880 2.99966 2.72440 2.64590 2.82823 2.83648 2.83291 2.36576 2.92070 2.95913 2.93990 2.92460 2.57957 2.08361 2.08206 2.08830 2.08740 2.08530 2.08324 2.86972 2.86455 2.08099 2.09132 2.09393 2.09440 2.07615 2.09375 2.89334 2.08658 2.08255 2.88101 2.09057 2.08707 2.88933 2.08398 2.08961 2.08451 2.08621 2.09003 2.08415 2.08440 2.09006 2.08569 2.08577 2.09115 1.72751 1.78215 2.09106 1.84042 1.98008 2.00537 2.15422 2.03136 2.09759 2.06372 1.94784 1.92570 1.90684 1.89670 1.80371 1.98053 2.00360 2.05617 2.22117 1.92106 1.94102 1.90482 1.90900 1.88129 1.90560 1.89674 1.95213 1.93083 1.89896 1.89790 1.88637 2.13968 1.95018 2.19029 2.14067 2.14440 1.99693 1.99129 1.91702 1.91886 1.88126 1.87928 1.87193 1.91489 1.96416 1.93052 1.90045 1.86395 1.88683 1.93325 1.89427 1.80704 1.94222 1.95545 1.92639 1.84521 1.89451 1.89151 1.95724 1.96019 1.91196 1.93662 1.80043 1.91170 1.95669 1.94164 1.91164 1.93403 1.93661 1.91438 1.90307 1.88720 1.88728 1.93041 1.93428 1.91437 1.89426 1.89410 1.89556 1.93467 1.93136 1.91507 1.90256 1.88756 1.89156 -2.93952 1.45798 -0.78054 -0.87822 0.95976 -3.11410 -2.48204 2.00351 -0.19026 1.42430 -1.78402 -0.01177 3.05044 1.54112 -0.59599 -2.64296 -3.12134 -1.01832 1.05692 1.55930 -2.62548 -0.59108 0.24957 -2.81785 -1.86106 1.35471 2.23327 -0.83415 -1.20041 0.91807 3.02146 0.92704 3.04552 -1.13428 3.03573 -1.12898 0.97442 1.05514 -1.04165 3.13761 -1.08574 3.10065 0.99673 -3.08162 1.10477 -0.99915 2.47212 -0.75163 -1.73543 1.32401 0.31535 -2.90839 -3.04970 0.03642 0.01576 3.10189 -0.29991 -2.41414 1.81311 2.89284 0.77861 -1.27733 -2.11585 0.00299 2.11547 0.97446 3.09330 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0.00010 0.00002 0.00007 -0.00017 0.00018 0.00008 -0.00006 0.00007 -0.00002 0.00000 0.00006 -0.00005 -0.00007 -0.00003 0.00002 -0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00010 0.00006 -0.00001 0.00001 -0.00002 -0.00004 -0.00006 0.00003 -0.00004 0.00001 0.00002 -0.00008 0.00000 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00016 -0.00022 -0.00024 0.00016 0.00010 -0.00057 -0.00015 -0.00035 -0.00018 -0.00005 0.00018 -0.00007 0.00008 0.00005 -0.00021 -0.00003 0.00004 -0.00009 -0.00008 -0.00003 0.00004 0.00009 0.00001 -0.00002 0.00012 -0.00005 -0.00008 0.00005 -0.00002 -0.00002 -0.00011 -0.00008 0.00017 -0.00004 0.00000 0.00002 -0.00005 0.00001 -0.00007 0.00003 0.00007 0.00002 -0.00002 -0.00029 0.00009 0.00024 0.00001 -0.00002 0.00027 0.00000 -0.00014 -0.00010 -0.00006 0.00003 0.00000 0.00009 -0.00020 0.00018 -0.00003 -0.00005 0.00016 -0.00026 -0.00003 0.00009 0.00005 -0.00004 0.00015 0.00004 -0.00014 0.00001 -0.00004 -0.00002 -0.00008 0.00018 -0.00007 0.00001 -0.00007 0.00003 -0.00013 -0.00006 0.00002 0.00015 -0.00002 0.00003 0.00046 0.00067 0.00055 -0.00134 -0.00122 -0.00117 -0.00084 -0.00083 -0.00092 0.00072 -0.00036 -0.00013 -0.00034 -0.00155 -0.00160 -0.00156 0.00323 0.00349 0.00337 -0.00246 -0.00243 -0.00261 -0.00179 -0.00060 -0.00198 -0.00079 -0.00179 -0.00060 0.00043 0.00048 0.00045 0.00068 0.00072 0.00070 0.00051 0.00055 0.00053 0.00030 0.00019 0.00030 0.00020 0.00008 0.00020 0.00020 0.00009 0.00020 0.00277 0.00254 0.00271 0.00248 0.00273 0.00251 0.00091 0.00054 -0.00031 -0.00068 -0.00047 -0.00048 -0.00047 -0.00013 -0.00014 -0.00013 -0.00199 -0.00188 -0.00204 -0.00233 -0.00222 -0.00238 -0.00078 -0.00064 -0.00072 -0.00066 -0.00052 -0.00061 -0.00074 -0.00060 -0.00069 0.00132 0.00140 0.00150 0.00111 0.00119 0.00129 0.00106 0.00114 0.00124 0.00021 0.00028 0.00029 0.00037 0.00044 0.00046 0.00031 0.00039 0.00040 3.28736 3.23007 3.27887 2.99949 2.72458 2.64598 2.82817 2.83656 2.83290 2.36576 2.92075 2.95908 2.93983 2.92458 2.57959 2.08358 2.08205 2.08832 2.08737 2.08529 2.08326 2.86962 2.86461 2.08098 2.09133 2.09391 2.09436 2.07609 2.09378 2.89331 2.08658 2.08257 2.88093 2.09056 2.08710 2.88933 2.08398 2.08962 2.08453 2.08619 2.09004 2.08415 2.08438 2.09006 2.08565 2.08576 2.09112 1.72751 1.78232 2.09084 1.84018 1.98024 2.00547 2.15365 2.03121 2.09724 2.06353 1.94779 1.92588 1.90678 1.89678 1.80376 1.98032 2.00357 2.05621 2.22108 1.92098 1.94099 1.90486 1.90909 1.88129 1.90557 1.89686 1.95209 1.93075 1.89901 1.89788 1.88635 2.13957 1.95010 2.19046 2.14063 2.14440 1.99695 1.99124 1.91703 1.91879 1.88129 1.87934 1.87196 1.91488 1.96387 1.93061 1.90069 1.86396 1.88681 1.93352 1.89427 1.80691 1.94212 1.95539 1.92642 1.84521 1.89460 1.89131 1.95742 1.96017 1.91190 1.93678 1.80017 1.91167 1.95678 1.94169 1.91160 1.93418 1.93665 1.91423 1.90308 1.88716 1.88726 1.93032 1.93446 1.91430 1.89427 1.89404 1.89559 1.93455 1.93130 1.91509 1.90272 1.88754 1.89158 -2.93906 1.45865 -0.77999 -0.87956 0.95854 -3.11527 -2.48288 2.00267 -0.19119 1.42502 -1.78437 -0.01190 3.05011 1.53957 -0.59758 -2.64452 -3.11811 -1.01483 1.06029 1.55684 -2.62791 -0.59369 0.24778 -2.81845 -1.86304 1.35392 2.23148 -0.83475 -1.19997 0.91854 3.02192 0.92772 3.04624 -1.13358 3.03624 -1.12843 0.97494 1.05544 -1.04147 3.13791 -1.08554 3.10074 0.99692 -3.08142 1.10486 -0.99896 2.47489 -0.74909 -1.73273 1.32649 0.31809 -2.90589 -3.04879 0.03697 0.01544 3.10121 -0.30038 -2.41462 1.81264 2.89271 0.77847 -1.27745 -2.11783 0.00111 2.11342 0.97214 3.09108 -1.07979 -1.14825 0.96870 3.05265 0.96079 3.07774 -1.12149 3.12680 -1.03944 1.04452 -1.04895 1.05283 -3.13739 -3.11074 -1.00895 1.08401 1.01033 3.11212 -1.07811 -1.16721 0.94592 3.03244 3.11331 -1.05675 1.02977 0.96595 3.07908 -1.11759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000015 0.009029 0.002875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.848575e-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 R47 1 1 1 1 2 3 3 4 5 6 8 8 8 8 9 10 10 10 11 11 11 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 4 5 7 9 12 16 17 18 12 9 10 11 12 13 22 23 24 25 26 27 14 15 28 29 30 31 32 33 19 34 35 20 36 37 21 38 39 40 41 42 43 44 45 46 47 48 1.7395 1.7093 1.7351 1.5874 1.4417 1.4001 1.4966 1.501 1.4991 1.2519 1.5456 1.5659 1.5557 1.5476 1.3651 1.1026 1.1018 1.1051 1.1046 1.1035 1.1024 1.5186 1.5159 1.1012 1.1067 1.1081 1.1083 1.0987 1.108 1.5311 1.1042 1.102 1.5246 1.1063 1.1044 1.529 1.1028 1.1058 1.1031 1.104 1.106 1.1029 1.103 1.106 1.1037 1.1037 1.1066 -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 = 0.0001|-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 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 A83 A84 A85 2 2 2 4 4 5 1 12 1 1 9 9 9 10 10 11 2 2 8 8 8 8 22 22 23 8 8 8 25 25 26 3 3 6 9 9 14 13 13 13 28 28 29 13 13 13 31 31 32 3 3 3 19 19 34 4 4 4 20 20 36 5 5 5 21 21 38 16 16 16 40 40 41 17 17 17 43 43 44 18 18 18 46 46 47 1 1 1 1 1 1 2 3 4 5 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 5 7 5 7 7 9 16 17 18 10 11 12 11 12 12 8 13 13 22 23 24 23 24 24 25 26 27 26 27 27 6 8 8 14 15 15 28 29 30 29 30 30 31 32 33 32 33 33 19 34 35 34 35 35 20 36 37 36 37 37 21 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 98.9789 102.1099 119.8089 105.4484 113.4502 114.8995 123.4276 116.3883 120.1832 118.2423 111.6029 110.3345 109.2541 108.6728 103.3448 113.4758 114.7979 117.8098 127.2635 110.0684 111.2124 109.1382 109.3778 107.7899 109.1827 108.6753 111.8491 110.6285 108.8025 108.7417 108.081 122.5947 111.7373 125.4944 122.6513 122.8648 114.4155 114.0923 109.8374 109.9428 107.788 107.6746 107.2539 109.7154 112.538 110.6105 108.8876 106.7966 108.1071 110.7671 108.5338 103.5359 111.2809 112.0392 110.3739 105.7225 108.5474 108.3755 112.1418 112.3107 109.547 110.9601 103.1569 109.5326 112.1102 111.2477 109.5287 110.8117 110.9597 109.6856 109.0377 108.1286 108.1329 110.6041 110.8262 109.6854 108.533 108.5242 108.6077 110.8486 110.6588 109.7253 109.0087 108.1492 108.3781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 7 2 5 7 2 4 7 1 1 16 16 12 12 12 1 1 1 1 1 1 10 10 11 11 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 2 2 8 8 9 9 9 15 15 15 9 9 9 14 14 14 3 3 3 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 5 5 5 38 38 38 39 39 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 2 2 4 4 4 5 5 5 9 9 12 12 16 16 16 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 9 9 9 17 17 17 18 18 18 8 13 6 8 19 34 35 20 36 37 21 38 39 2 13 2 13 2 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 6 3 6 3 6 14 15 14 15 28 29 30 28 29 30 31 32 33 31 32 33 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 -168.4219 83.5361 -44.7216 -50.3182 54.9904 -178.4248 -142.2103 114.7925 -10.9013 81.6066 -102.2167 -0.6741 174.7775 88.2996 -34.1475 -151.4307 -178.8397 -58.3454 60.5572 89.3413 -150.429 -33.8662 14.2993 -161.4508 -106.6306 77.6193 127.9571 -47.793 -68.7782 52.6015 173.1171 53.1155 174.4952 -64.9892 173.9348 -64.6855 55.8301 60.4551 -59.6824 179.7716 -62.2082 177.6543 57.1083 -176.5637 63.2987 -57.2472 141.6419 -43.0651 -99.4329 75.8601 18.0683 -166.6387 -174.7352 2.0869 0.9028 177.7249 -17.1838 -138.3202 103.8835 165.7473 44.611 -73.1853 -121.2292 0.1714 121.2073 55.8326 177.2332 -61.7309 -65.7454 55.5388 174.9457 55.087 176.3712 -64.2219 179.1949 -59.5209 59.886 -60.176 60.2429 -179.845 -178.2955 -57.8766 62.0355 57.8268 178.2457 -61.8422 -66.8881 54.1813 173.729 178.358 -60.5725 58.9752 55.3267 176.3962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 295.1199609999998 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6.481352 3.843271 2.936301 2.715901 0.000000 3.249392 2.412467 6.151758 4.021660 2.691368 4.924621 4.608206 4.225695 2.680966 4.990052 5.012734 4.952371 2.186672 3.510332 1.098652 7.212954 3.745145 3.927447 7.318728 5.231461 4.194463 5.054455 4.847344 6.043146 4.939722 4.993690 6.071685 4.369755 3.749772 3.884947 1.795472 0.000000 4.327200 3.644946 6.171246 5.490010 3.463147 5.369929 5.330564 4.653604 3.259902 5.822657 5.047950 5.237438 2.169752 2.836949 1.107964 7.179947 5.436098 4.163236 6.972989 6.940603 3.811164 5.955290 5.925798 6.761525 5.077371 4.640839 6.121548 3.775941 2.541814 3.366687 1.779224 1.786410 0.000000 7.495045 6.090938 2.123598 8.317431 8.535301 2.413282 7.601982 4.041751 5.050961 4.428184 4.758489 2.568308 5.383500 4.848347 6.711758 1.104169 8.687051 9.495652 2.188742 9.698705 9.108641 5.497219 4.488588 4.030498 5.790320 4.941400 4.502391 4.208402 5.804935 4.547871 6.715951 7.253112 7.440467 0.000000 8.001458 6.856141 2.055839 9.031929 9.040895 3.735652 7.770607 4.445248 5.702360 4.922326 4.559484 3.275829 6.071449 5.372906 7.527957 1.102036 9.646630 9.767305 2.196595 10.707387 9.179819 5.837430 5.347037 4.303315 5.607037 4.633232 3.981143 4.448143 6.165848 5.343923 7.710131 8.130516 8.078737 1.811337 0.000000 3.002161 3.384376 8.229703 2.129144 2.823877 6.941203 4.450642 5.889974 4.715080 5.757974 6.695273 6.955510 5.109738 6.614987 4.473059 9.407135 1.106280 4.041507 9.931403 2.195338 5.290163 5.338347 5.392741 6.825053 6.209633 7.130341 7.604203 7.240375 7.004205 7.011209 5.002871 3.383096 4.978567 9.259950 10.193793 0.000000 3.015844 2.612027 7.089360 2.125548 3.615181 5.569640 4.440851 4.909396 3.931523 4.573053 6.026155 5.753210 4.541631 5.996279 4.266661 8.138119 1.104428 5.050935 8.775406 2.196014 6.037049 4.386022 3.958177 5.595535 5.765603 6.589217 6.827100 6.531362 6.637288 6.226309 4.641133 3.334543 5.102134 7.843264 8.934512 1.805879 0.000000 3.599384 4.744906 8.701439 4.346825 2.053313 8.314474 4.144854 6.487173 5.375788 6.962216 6.388619 7.821576 5.394753 6.544811 4.798316 10.084074 4.773648 1.102793 10.349573 5.871081 2.196176 6.351544 7.237689 7.934089 5.613991 6.400733 7.368089 7.041484 6.383405 7.382197 5.741220 4.207668 4.412439 10.382172 10.734070 4.058315 5.369992 0.000000 2.830618 4.373882 8.033741 3.705192 2.139753 7.946676 2.741800 5.788804 5.037155 6.022300 5.493831 7.274531 5.462874 6.628651 5.343770 9.497068 4.663403 1.105774 9.982849 5.660685 2.187671 5.226032 6.453858 6.880127 4.536064 5.717087 6.328450 6.871308 6.657922 7.558920 6.402206 4.781612 5.170470 9.822177 10.006477 4.329273 5.314278 1.803928 0.000000 7.686948 6.218348 2.802948 8.782469 8.246356 2.915730 7.985760 4.445293 4.906297 5.526564 4.965038 3.087578 4.578507 3.454776 5.724202 2.182006 9.018326 9.098673 1.103075 10.270154 8.458418 6.501324 5.673343 5.520510 6.024334 4.608993 5.074595 2.955764 4.123985 2.927079 5.558347 6.566389 6.215954 2.511428 3.110053 9.311673 8.177092 9.862591 9.663023 0.000000 8.130072 6.919318 2.724632 9.416407 8.708482 4.048729 8.098838 4.770893 5.519887 5.900281 4.727011 3.660559 5.306511 4.087105 6.597472 2.184552 9.899895 9.319313 1.103973 11.186445 8.469016 6.758722 6.347427 5.704279 5.800379 4.218183 4.583373 3.213604 4.541865 3.989320 6.663471 7.462842 6.897438 3.106810 2.551735 10.189319 9.184980 10.168065 9.791735 1.797213 0.000000 9.111304 7.710971 3.445554 10.189845 9.815703 4.164356 9.214284 5.646545 6.415597 6.512897 5.968011 4.226950 6.259636 5.144608 7.481028 2.169868 10.522751 10.609002 1.105994 11.701574 9.910940 7.512560 6.722978 6.215839 7.071547 5.673230 5.760560 4.464456 5.749780 4.706208 7.345155 8.297820 7.953734 2.553700 2.535710 10.905913 9.681956 11.437688 11.084964 1.788631 1.789407 0.000000 4.300737 4.566611 8.656926 2.655066 5.208930 7.346658 5.212608 6.509557 5.945280 5.622113 7.483318 7.441110 6.838083 8.282348 6.732772 9.712475 2.173492 6.345765 10.615732 1.102886 7.576605 5.153788 4.999178 6.421286 7.046646 8.273190 8.070272 8.645683 8.979204 8.565045 7.171803 5.781463 7.503546 9.333770 10.343033 3.107679 2.534638 6.640873 6.189199 10.167877 11.066124 11.486638 0.000000 4.292433 5.045921 9.606492 2.659004 4.700607 8.426761 5.221512 7.272624 6.487190 6.614856 8.028461 8.398876 7.226441 8.738672 6.866335 10.790428 2.176394 5.584119 11.583050 1.103018 7.002478 5.979205 6.188960 7.508913 7.412191 8.707887 8.732871 9.190118 9.253252 9.148517 7.411147 5.811436 7.422806 10.543598 11.440487 2.536819 3.109577 5.643968 5.375587 11.094751 11.907354 12.528439 1.790625 0.000000 4.915146 5.071084 9.533429 3.389552 5.271706 7.977767 6.146302 7.349660 6.451291 6.763321 8.384325 8.215366 7.037868 8.505429 6.548786 10.552345 2.164152 6.442005 11.258628 1.106010 7.746909 6.397258 6.095291 7.685154 7.975904 9.012603 9.124830 9.072532 9.078290 8.704385 6.836879 5.511513 7.251298 10.167991 11.308081 2.547291 2.547533 6.462599 6.498933 10.657903 11.709507 12.127821 1.792956 1.794002 0.000000 3.308186 4.090859 6.368064 4.904156 2.816379 6.719771 2.988196 4.545376 3.969001 5.339290 3.848354 5.872847 4.121489 4.845283 4.402663 7.794024 5.845282 2.181072 8.069907 7.159491 1.103698 4.851048 6.015595 6.074959 3.088296 3.679396 4.731404 4.910197 4.718049 5.909766 5.492607 4.378677 4.040709 8.327185 8.271930 5.611380 6.066549 3.110524 2.512086 7.822070 7.699817 9.171620 7.555156 7.199085 7.956784 0.000000 3.939656 4.415314 7.113911 5.371099 2.712816 7.067104 4.277512 5.329830 4.307430 6.313913 4.975221 6.456572 3.938722 4.638952 3.635496 8.419813 5.896575 2.178706 8.437759 7.298579 1.103741 5.989678 6.781557 7.182009 4.466626 4.598608 5.988748 5.058468 4.233572 5.592823 4.624156 3.668371 2.923897 8.899927 9.063082 5.374101 6.065748 2.553156 3.103474 7.982754 8.094583 9.513797 7.896730 7.384852 7.897769 1.797208 0.000000 4.512966 5.495696 8.095956 5.854813 3.448353 8.360206 4.340143 6.292004 5.540462 7.064376 5.624635 7.585370 5.470880 6.163375 5.342634 9.488731 6.646748 2.168958 9.639073 7.875831 1.106587 6.512583 7.669592 7.835817 4.859782 5.357571 6.483752 6.376803 5.796336 7.190221 6.372664 5.235251 4.708545 10.039120 9.983325 6.161100 7.046610 2.530379 2.551969 9.331236 9.205086 10.729314 8.447300 7.731648 8.600842 1.789850 1.792471 0.000000 0.4389223 0.1589297 0.1456273 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= 265 265 265 265 265 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 83957 LenC2= 14888 LenP2D= 45119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.32D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1340.13563314801 -1340.10171721405 0.033915933954 -1340.58353046613 -0.481813252071 -1339.02915021682 1.554380249308 -1340.73621825616 -1.707068039342 -1340.86035579849 -0.124137542331 -1340.86894868269 -0.008592884197 -1340.87201842563 -0.003069742938 -1340.87219495596 -0.000176530330 -1340.87220763612 -0.000012680165 -1340.87208215464 0.000125481485 -1340.87208309009 -0.000000935452 -1340.87208331708 -0.000000226995 -1340.87208426708 -0.000000949998 -1340.87208433643 -0.000000069348 -1340.87208434140 -0.000000004972 -1340.87208434156 -0.000000000162 -1340.87208434155 0.000000000010 -1340.87208434159 -0.000000000035 -1340.87208434 19 1.336749289981e+03 -7.521315806113e+03 2.657475768557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.86797817e-02 1.39075792e+00 4.05112445e-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 47 48 15 8 8 8 8 8 8 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 1 0.016481300 -0.002203392 0.075021232 -0.012191742 -0.010183217 0.019730129 0.004589073 0.005625295 -0.018161752 0.019173354 -0.026595569 0.002520990 0.009590405 0.017542871 0.012645107 -0.010510703 -0.032803823 0.060639288 -0.020312756 -0.009976236 -0.123220036 -0.009397209 0.004686472 0.001596475 -0.015620387 0.000212337 0.005506234 0.008428309 -0.012685473 0.000757725 0.001866414 0.001729495 -0.015584873 0.015411744 0.024474558 -0.049237888 -0.001701766 0.004429850 -0.000491800 -0.012018404 0.004571616 -0.007882554 0.011616290 0.000595943 0.010094759 -0.006950705 -0.001239083 -0.006785411 0.007392056 -0.011895678 0.012284859 0.016141899 0.019300419 0.001609185 -0.001594661 0.002923080 0.010062691 0.004818799 -0.005165594 0.002248321 -0.007860334 0.002596922 -0.010427211 0.002264950 0.002509778 -0.000118303 -0.001417511 -0.000824127 0.001855918 -0.006598082 0.000184495 -0.002353086 0.001294188 -0.001194663 0.003578384 -0.000533382 0.003484237 -0.000824077 -0.003321714 -0.001759915 -0.001597063 -0.000637215 0.000258824 0.002817856 0.003137147 0.004253239 0.001673910 -0.002286533 0.000924219 0.003695761 -0.004890799 0.004192593 0.001762427 0.002151773 -0.001801931 0.000645548 -0.000019975 0.000093152 0.001715486 -0.002675272 0.000754762 0.001006577 -0.005688570 -0.000845806 0.004511176 -0.001682519 -0.000797131 0.001060984 0.003341881 0.002300298 0.000712210 0.000149210 0.000933120 -0.007609583 -0.000219704 0.001870904 -0.001094953 0.000114453 -0.001782651 0.000690188 0.001024474 0.004039293 -0.003761215 -0.006332292 0.000081247 -0.000148456 -0.003462533 -0.001467707 0.000172077 0.002681947 0.003360592 -0.001116365 0.000958203 -0.000016441 0.006866480 0.001464464 -0.001420456 0.000808850 -0.000148130 0.001525152 0.004133220 0.003980564 0.005204130 -0.002009420 0.123220036 0.015761287 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1340.92017500545 -1340.92018942934 -0.000014423895 -1340.92018894062 0.000000488723 -1340.92018955465 -0.000000614029 -1340.92018957503 -0.000000020383 -1340.92018958724 -0.000000012205 -1340.92018958788 -0.000000000644 -1340.92018958788 -0.000000000001 -1340.92018958793 -0.000000000044 -1340.92018959 9 1.334930097366e+03 -7.332937119924e+03 2.564743229579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 V V V V V V V V V -76.518604 -18.800326 -18.799393 -18.795228 -18.794494 -18.753012 -18.752666 -10.021454 -9.961747 -9.958059 -9.956573 -9.954501 -9.935638 -9.914632 -9.894799 -9.893859 -9.893471 -9.892342 -9.884089 -9.881179 -9.875792 -6.487196 -4.703640 -4.703410 -4.703091 -1.000921 -0.985337 -0.938541 -0.930975 -0.922915 -0.884400 -0.753130 -0.720601 -0.699893 -0.693624 -0.689065 -0.628721 -0.622688 -0.611094 -0.596076 -0.586602 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22.604803 22.611429 22.614844 22.620188 22.627108 22.660881 22.667590 22.711796 22.759698 41.443814 41.472973 41.515875 41.532481 41.566424 41.594859 166.608152 106.133404 29.115544 29.116762 29.117767 29.117379 29.118652 29.116401 15.955979 15.960664 15.960159 15.957540 15.959534 15.958222 15.956101 15.956827 15.956772 15.956549 15.955622 15.955840 15.955734 15.955770 15.610105 14.674827 14.677347 14.675393 2.477018 2.470551 2.651778 2.661960 2.814878 2.846058 1.552172 1.470231 1.588651 1.522322 1.562178 1.698721 1.396739 1.378315 1.604643 1.751931 1.549505 1.556338 1.763204 1.616032 1.788121 1.645868 1.407933 1.217090 1.104344 1.217863 1.518112 1.307212 1.955289 1.452922 1.567967 1.031961 1.437582 1.563805 1.411348 1.433311 1.277983 1.202507 1.298473 1.225633 1.158395 1.250831 1.160319 1.348240 1.223387 1.417707 1.537389 1.305670 1.248594 1.592578 1.764230 1.448766 1.918315 1.897041 2.031227 2.126107 2.336985 2.214267 2.326343 2.325863 2.379260 1.580092 3.345164 2.306600 1.745556 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2.930272 2.880463 2.998977 2.977924 2.926746 2.932132 2.951526 2.985770 3.043689 2.885882 2.856137 2.761495 2.663530 2.557586 2.625503 2.579558 2.621955 2.771682 2.671582 2.733163 2.705955 2.871961 2.694939 2.766033 2.878926 2.858884 2.852602 2.817742 2.798559 2.736204 2.846220 2.819306 2.791015 2.786815 2.826947 2.851174 2.704751 2.773006 3.366676 3.214086 4.780756 4.957927 5.132179 5.143889 5.393256 5.434893 11.481625 11.457598 11.508927 25.459167 57.405612 57.405438 57.404983 57.406310 57.398253 57.387186 57.381374 57.382905 57.383387 57.393527 57.398664 57.397171 57.394923 57.404535 105.850474 105.848629 105.845387 105.846787 105.842083 105.837851 431.464641 1.334930097366D+03 PT30396.700S 2018-03-24T01:03:38.000+01:00 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 47 48 P O O O O O O 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 H 1.452787 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-0.07174 0.10005 0.20430 -0.11436 -0.13611 -0.10174 -0.11032 0.39474 0.01906 0.13491 -0.15954 -0.09159 0.19702 -0.45844 0.30479 -0.33929 0.34464 -0.21448 0.51395 -0.14602 -0.45672 0.39900 0.10800 0.14942 0.50028 0.22649 0.30633 -0.04091 0.11533 -0.11367 -0.44636 0.15942 -0.11455 -0.51277 0.99390 -0.64094 -0.07393 -0.19401 -0.49502 -0.20997 -0.02272 -0.17868 0.93024 -0.80623 0.21922 -1.25234 -0.29207 0.81387 0.80016 -0.70433 0.14485 0.18558 -0.25200 0.51042 0.16588 0.06903 0.03527 0.20523 0.05521 -0.02872 0.25805 -0.16353 0.15074 -0.05049 -0.05430 0.02706 0.18388 -0.10286 -0.00656 0.00356 -0.03683 -0.02624 -0.07794 -0.06976 -0.13615 -0.12068 0.01057 -0.10239 -0.01720 -0.00354 -0.01083 -0.02938 -0.12641 -0.00866 0.04528 -0.00971 -0.01474 0.01924 -0.01679 0.01079 -0.00993 0.00771 0.00192 -0.00112 0.00060 -0.00133 -0.02285 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74230 1.22724 0.95505 1.02559 1.05413 0.22694 1.82826 1.82780 1.83113 0.16587 0.16593 0.16429 0.53713 0.53314 0.58265 0.32419 0.28539 0.12426 1.13238 0.85937 0.93477 0.95614 1.02467 1.23517 1.15472 0.31784 0.47241 0.47428 1.13241 0.85925 0.95042 0.90450 0.97439 1.24480 1.19229 0.15741 0.46653 0.38062 1.13246 0.85932 0.94129 0.96486 1.23253 1.12850 1.03173 0.47470 0.43156 0.30462 1.13246 0.85934 0.94011 0.95384 1.19411 1.07245 1.12370 0.44595 0.37415 0.41836 1.13252 0.85914 0.97400 0.85887 1.30028 1.02677 1.05411 0.43420 0.36950 0.22550 1.13272 0.85903 0.96495 1.02017 1.17871 1.19731 0.93562 0.49175 0.49982 0.33628 1.17436 0.81382 0.72457 0.56852 0.83095 0.87644 0.87233 0.05029 0.02646 0.00005 1.17450 0.81388 0.75820 0.39149 0.73485 0.86225 0.89762 0.05317 0.00427 0.09055 1.17425 0.81420 0.72316 0.73339 0.93488 0.82846 0.94109 0.21162 0.12088 0.23541 1.17424 0.81422 0.72306 0.72473 0.94659 0.90755 0.85394 0.22399 0.19878 0.14751 1.17469 0.81373 0.80379 0.29855 0.86789 0.71303 0.83551 0.04541 0.18241 0.07262 1.17442 0.81395 0.75062 0.41971 0.86863 0.86842 0.81915 -0.10183 0.02506 0.10387 1.17420 0.81426 0.72251 0.74842 0.89231 0.90596 0.93171 0.15442 0.20044 0.24458 1.17420 0.81428 0.72339 0.73292 0.91015 0.92381 0.89484 0.18308 0.24028 0.18382 1.17444 0.81418 0.75053 0.60530 0.69322 0.93575 0.94472 0.06670 0.11426 0.16254 1.17447 0.81421 0.75113 0.61287 0.95518 0.94541 0.66397 0.14496 0.11188 0.04474 1.17448 0.81425 0.75215 0.60293 0.88163 0.85568 0.82400 0.12871 0.09270 0.12672 1.17423 0.81439 0.72769 0.67595 0.92035 0.87301 0.92429 0.20799 0.13238 0.21380 1.17422 0.81436 0.72722 0.67855 0.91537 0.87953 0.92345 0.20129 0.14392 0.20169 1.17424 0.81440 0.72896 0.67307 0.90279 0.89218 0.92222 0.17834 0.15719 0.19838 0.50834 0.23017 0.50897 0.24504 0.51070 0.27144 0.50641 0.23717 0.51282 0.27571 0.50942 0.25928 0.51412 0.24283 0.50858 0.27292 0.50493 0.25377 0.50658 0.27454 0.50861 0.22665 0.50766 0.27904 0.50990 0.25445 0.51604 0.26224 0.51398 0.26182 0.51296 0.24453 0.51478 0.25946 0.51213 0.25239 0.50892 0.24504 0.50860 0.26701 0.50703 0.27580 0.50799 0.25541 0.50838 0.25955 0.50649 0.28468 0.50748 0.24513 0.50863 0.26641 0.50650 0.27873 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 47 48 P O O O O O O 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 H 1.398712 -0.561762 -0.262627 -0.501560 -0.514466 -0.234889 -0.616370 0.062216 0.219238 -0.717349 -0.714603 0.192366 0.258001 -0.788807 -0.780771 -0.261651 -0.218815 -0.253240 -0.664090 -0.659588 -0.641759 0.261495 0.245993 0.217855 0.256418 0.211473 0.231296 0.243050 0.218495 0.241298 0.218878 0.264736 0.213307 0.235655 0.221714 0.224197 0.242508 0.225758 0.235478 0.246044 0.224390 0.217164 0.236601 0.232068 0.208833 0.247387 0.224956 0.214767 0.00000 -3.41999103e-02 1.14809200e+00 5.18464169e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0869 2.9182 1.3178 3.2031 -111.0638 -128.9896 -141.2493 2.4775 9.2079 -5.2009 16.0371 -1.8887 -14.1484 2.4775 9.2079 -5.2009 -121.8980 16.9296 34.3274 -15.2477 17.6908 8.5699 -11.2522 12.3389 12.7646 -41.7889 -6239.2952 -2095.7432 -1409.1578 375.5740 54.2751 348.3550 79.4526 78.8445 89.1262 -1477.8088 -1408.5176 -564.8905 -54.9954 31.3336 104.3060 0 -1340.9201896 6.01E-9 2.417E-5 11.9231932,-1.4042367,-10.5189565,1.8419268,6.8458233,-3.8667419 C01 [X(C14H27O6P1)] -0.0341999 1.148092 0.5184642 @ 0.000009862 -0.000007860 -0.000138125 0.000004047 -0.000047795 0.000077848 -0.000045492 -0.000012078 -0.000017196 -0.000017593 -0.000032596 -0.000019809 0.000001663 0.000025943 0.000002574 0.000001209 0.000009386 -0.000012760 0.000000162 0.000033907 0.000097137 0.000006487 -0.000004081 -0.000018411 -0.000025507 -0.000026956 -0.000065747 0.000015835 0.000008226 -0.000004233 -0.000001273 0.000011655 0.000013849 0.000055948 -0.000008221 0.000029083 -0.000058947 0.000092959 -0.000034832 0.000001462 -0.000026412 0.000010818 0.000019174 0.000035287 0.000067548 0.000009898 0.000000707 0.000001554 0.000040166 0.000009240 0.000014229 0.000011088 0.000002140 -0.000010057 0.000005752 -0.000012114 0.000000287 0.000006127 0.000014279 -0.000033339 -0.000018110 0.000014317 0.000007991 0.000003378 0.000012991 -0.000004469 -0.000004367 -0.000001125 -0.000006979 0.000004071 -0.000004548 -0.000003917 -0.000012579 0.000007025 0.000001448 -0.000008555 0.000001503 0.000012857 -0.000000708 0.000003532 0.000002711 0.000008364 -0.000005866 -0.000003285 -0.000003589 -0.000011374 0.000013692 -0.000001775 -0.000019375 0.000004210 0.000013311 -0.000008401 -0.000013266 0.000006799 -0.000020089 0.000000183 -0.000005901 -0.000028024 0.000006918 0.000005513 -0.000002460 -0.000000208 -0.000006985 0.000003027 -0.000004396 -0.000003059 0.000007280 -0.000004877 -0.000005528 -0.000010507 0.000001972 -0.000000683 -0.000000520 0.000013756 0.000000019 0.000002629 0.000000884 -0.000009192 -0.000010053 0.000001967 0.000000433 -0.000005388 0.000013366 -0.000004079 -0.000009506 0.000002435 0.000007716 0.000006777 -0.000013014 -0.000000678 -0.000000056 -0.000000187 -0.000001403 -0.000003741 -0.000008249 0.000008101 0.000007309 0.000010978 -0.000000494 0.000001758 -0.000001684 -0.000010090 0.000007269 0.000008744 295.1199609999998 AuxInfo=1/0/N:19,20,21,14,15,10,11,16,17,18,13,9,12,8,6,7,3,4,5,2,1/E:(2,3)(4,5)(6,7)(9,10)(18,19)/CRV:11.3,12.3,13.3,15.1,16.1,21.4/rA:48P4OOOOO1O1CC3CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;;s2s8;s8;s8;s3s6s8;s9;s13;s13;s3;s4;s5;s16;s17;s18;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000281140 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H27O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.1199609999998 0 1 AuxInfo=1/0/N:19,20,21,14,15,10,11,16,17,18,13,9,12,8,6,7,3,4,5,2,1/E:(2,3)(4,5)(6,7)(9,10)(18,19)/CRV:11.3,12.3,13.3,15.1,16.1,21.4/rA:48P4OOOOO1O1CC3CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;;s2s8;s8;s8;s3s6s8;s9;s13;s13;s3;s4;s5;s16;s17;s18;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1443.inp" -scrdir="/scratch/" chk=000281140-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 000281140 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 31 16 16 16 16 16 16 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 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000804 0.000110 0.126183 0.024838 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.068372e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2092.3436198690 272 624 272 87 87 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 48 48 48 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 0 0 295.1199609999998 AuxInfo=1/0/N:19,20,21,14,15,10,11,16,17,18,13,9,12,8,6,7,3,4,5,2,1/E:(2,3)(4,5)(6,7)(9,10)(18,19)/CRV:11.3,12.3,13.3,15.1,16.1,21.4/rA:48P4OOOOO1O1CC3CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;;s2s8;s8;s8;s3s6s8;s9;s13;s13;s3;s4;s5;s16;s17;s18;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.739544 0.000000 6.009390 4.861307 0.000000 1.709272 2.622163 7.127275 0.000000 1.735066 2.702377 6.990311 2.740805 0.000000 5.481122 3.894482 2.327270 6.246356 6.401457 0.000000 1.587350 2.879409 5.893064 2.756945 2.801659 5.956980 0.000000 3.573962 2.517213 2.441440 4.727400 4.661966 2.492459 3.641455 0.000000 2.804921 1.441688 3.664926 4.015120 3.501856 2.957453 3.468565 1.545566 0.000000 3.546963 2.752261 3.248964 4.234810 5.050750 3.090274 3.476208 1.565902 2.573505 0.000000 3.952641 3.489179 2.722717 5.379873 4.881605 3.779159 3.466275 1.555728 2.545620 2.536189 0.000000 4.996165 3.643970 1.400149 5.996563 5.981974 1.251907 5.183615 1.547635 2.522200 2.442527 2.594943 0.000000 3.678267 2.403770 4.112463 4.916963 3.769363 3.296939 4.483941 2.609024 1.365052 3.872105 3.333539 3.080684 0.000000 5.072088 3.830188 3.647505 6.391743 5.128169 3.247623 5.629380 3.120622 2.531069 4.608858 3.556025 3.007728 1.518591 0.000000 3.897877 2.860624 5.604974 4.912630 3.408234 4.500122 5.041762 4.002503 2.531195 5.057857 4.709054 4.512552 1.515857 2.550878 0.000000 7.393905 6.105161 1.496635 8.411893 8.349335 2.754641 7.360776 3.829423 4.914694 4.475373 4.211026 2.462323 5.174908 4.462076 6.584823 0.000000 2.784679 3.044878 7.751039 1.501002 3.248473 6.448135 4.143008 5.433739 4.466355 5.048161 6.342780 6.475715 5.113244 6.619937 4.767663 8.905273 0.000000 2.778389 4.009961 7.750689 3.832979 1.499112 7.521520 3.126044 5.538494 4.564384 6.003181 5.350520 6.930739 4.746527 5.893859 4.442067 9.168070 4.535752 0.000000 8.054761 6.696356 2.491815 9.190737 8.740879 3.361452 8.148289 4.610507 5.368491 5.587805 4.904190 3.255974 5.232393 4.143734 6.511680 1.531092 9.572362 9.510711 0.000000 4.045333 4.426811 8.908326 2.411951 4.601743 7.559900 5.151114 6.650783 5.853511 5.992858 7.577415 7.647529 6.585008 8.076944 6.259544 10.013706 1.524564 5.722746 10.792287 0.000000 3.541889 4.407252 7.230332 4.968601 2.494982 7.332717 3.572447 5.316522 4.471432 6.101527 4.818721 6.613339 4.432749 5.250755 4.330109 8.624577 5.724315 1.528970 8.813647 7.031811 0.000000 2.901792 2.685000 4.151254 3.559018 4.536514 4.130061 2.556958 2.202882 2.894259 1.102599 2.716157 3.426147 4.251745 5.174452 5.285091 5.466969 4.624669 5.368871 6.552892 5.506912 5.604374 0.000000 3.737866 2.679377 3.771425 4.056197 5.227560 2.899616 4.045596 2.216860 2.783189 1.101779 3.507917 2.718541 4.009098 4.859742 5.018324 4.781752 4.591355 6.375628 5.868134 5.434661 6.648049 1.798830 0.000000 4.557171 3.852675 2.981785 5.207501 6.081629 3.339946 4.232064 2.192695 3.517096 1.105084 2.801417 2.610494 4.730227 5.219261 6.023842 4.071120 6.068323 6.934354 5.376890 6.903831 6.932699 1.783671 1.798684 0.000000 3.285274 3.323008 3.801513 4.769053 4.228765 4.631397 2.508210 2.177377 2.772211 2.767664 1.104607 3.529325 3.662624 4.192348 4.824614 5.294686 5.893958 4.533868 6.003940 7.092612 4.097757 2.489309 3.751947 3.184455 0.000000 4.500208 3.979857 2.862455 6.057723 5.078178 4.034990 4.137106 2.217158 2.813937 3.517928 1.103491 2.903275 3.137765 2.990174 4.487663 4.235317 6.923391 5.419933 4.588856 8.259571 4.614462 3.761287 4.388702 3.802070 1.795434 0.000000 4.818754 4.396909 2.495953 6.122531 5.888776 4.078837 4.120136 2.200916 3.508779 2.753743 1.102404 2.837544 4.332688 4.377642 5.758940 3.889401 7.153750 6.302446 4.777749 8.284965 5.761376 2.995939 3.797651 2.565505 1.793869 1.785523 0.000000 5.312248 4.157866 2.761168 6.708238 5.605143 3.043429 5.578382 2.737528 2.727403 4.277816 2.896459 2.479055 2.209993 1.101212 3.512551 3.639702 7.130818 6.265895 3.398254 8.549296 5.517607 4.898356 4.711501 4.692166 3.720314 2.240178 3.545101 0.000000 5.538834 4.519843 4.537572 6.946307 5.272490 4.345159 6.072809 4.034313 3.333475 5.552826 4.177864 4.057184 2.161360 1.106677 2.701321 5.315603 7.165036 5.830433 4.794847 8.665957 4.997936 6.002656 5.867038 6.178588 4.687275 3.407218 5.027328 1.783819 0.000000 5.800582 4.354725 3.845225 6.942911 5.897175 2.990743 6.492949 3.689009 3.148520 5.049618 4.388938 3.161643 2.163743 1.108059 2.919667 4.327683 6.984743 6.796881 3.832590 8.389041 6.257812 5.760910 5.107163 5.610108 5.117470 3.919601 5.104508 1.783648 1.783245 0.000000 4.847365 3.617791 5.922686 5.668256 4.404155 4.525206 6.058038 4.622732 3.250104 5.658544 5.491093 4.809458 2.158630 2.778080 1.108310 6.691503 5.291861 5.482816 6.472607 6.706387 5.392166 6.031925 5.467576 6.580060 5.748375 5.239280 6.481352 3.843272 2.936301 2.715901 0.000000 3.249392 2.412467 6.151757 4.021660 2.691367 4.924621 4.608206 4.225694 2.680966 4.990052 5.012734 4.952371 2.186672 3.510332 1.098651 7.212953 3.745145 3.927447 7.318728 5.231461 4.194463 5.054455 4.847344 6.043146 4.939723 4.993689 6.071685 4.369755 3.749772 3.884947 1.795472 0.000000 4.327200 3.644946 6.171246 5.490010 3.463147 5.369928 5.330564 4.653604 3.259902 5.822657 5.047951 5.237437 2.169753 2.836949 1.107963 7.179947 5.436098 4.163235 6.972990 6.940602 3.811164 5.955290 5.925797 6.761524 5.077371 4.640839 6.121548 3.775941 2.541815 3.366687 1.779224 1.786409 0.000000 7.495045 6.090938 2.123598 8.317431 8.535301 2.413283 7.601983 4.041752 5.050962 4.428184 4.758490 2.568309 5.383500 4.848347 6.711759 1.104169 8.687051 9.495652 2.188743 9.698706 9.108642 5.497220 4.488589 4.030498 5.790321 4.941401 4.502391 4.208402 5.804936 4.547872 6.715952 7.253112 7.440467 0.000000 8.001458 6.856141 2.055839 9.031929 9.040895 3.735653 7.770607 4.445248 5.702360 4.922326 4.559484 3.275829 6.071449 5.372906 7.527957 1.102037 9.646630 9.767305 2.196595 10.707388 9.179820 5.837430 5.347037 4.303315 5.607038 4.633232 3.981144 4.448142 6.165849 5.343924 7.710131 8.130517 8.078737 1.811338 0.000000 3.002160 3.384376 8.229703 2.129143 2.823877 6.941203 4.450641 5.889973 4.715080 5.757973 6.695272 6.955510 5.109738 6.614987 4.473059 9.407135 1.106280 4.041507 9.931403 2.195338 5.290163 5.338347 5.392740 6.825053 6.209633 7.130340 7.604203 7.240374 7.004205 7.011209 5.002871 3.383096 4.978566 9.259950 10.193793 0.000000 3.015844 2.612027 7.089360 2.125548 3.615181 5.569640 4.440851 4.909395 3.931522 4.573053 6.026155 5.753210 4.541631 5.996279 4.266661 8.138119 1.104428 5.050935 8.775406 2.196014 6.037050 4.386021 3.958176 5.595535 5.765603 6.589217 6.827100 6.531362 6.637288 6.226309 4.641133 3.334543 5.102134 7.843264 8.934512 1.805879 0.000000 3.599385 4.744907 8.701439 4.346825 2.053313 8.314475 4.144854 6.487173 5.375788 6.962216 6.388619 7.821577 5.394753 6.544812 4.798316 10.084074 4.773649 1.102793 10.349573 5.871081 2.196176 6.351544 7.237689 7.934090 5.613992 6.400733 7.368089 7.041485 6.383406 7.382197 5.741220 4.207668 4.412439 10.382173 10.734070 4.058315 5.369992 0.000000 2.830619 4.373883 8.033741 3.705192 2.139753 7.946676 2.741799 5.788804 5.037155 6.022300 5.493831 7.274531 5.462874 6.628651 5.343770 9.497068 4.663404 1.105775 9.982849 5.660684 2.187671 5.226031 6.453858 6.880127 4.536064 5.717086 6.328449 6.871308 6.657923 7.558920 6.402206 4.781612 5.170471 9.822178 10.006477 4.329273 5.314278 1.803928 0.000000 7.686948 6.218348 2.802949 8.782469 8.246356 2.915730 7.985761 4.445293 4.906297 5.526565 4.965039 3.087578 4.578507 3.454776 5.724203 2.182005 9.018326 9.098673 1.103075 10.270155 8.458419 6.501325 5.673343 5.520510 6.024335 4.608993 5.074595 2.955764 4.123986 2.927080 5.558348 6.566389 6.215954 2.511428 3.110053 9.311673 8.177092 9.862592 9.663024 0.000000 8.130071 6.919317 2.724632 9.416407 8.708481 4.048729 8.098838 4.770893 5.519888 5.900282 4.727012 3.660559 5.306510 4.087105 6.597472 2.184552 9.899895 9.319313 1.103973 11.186445 8.469017 6.758723 6.347427 5.704278 5.800380 4.218183 4.583373 3.213603 4.541865 3.989320 6.663472 7.462842 6.897438 3.106811 2.551735 10.189319 9.184980 10.168065 9.791735 1.797213 0.000000 9.111303 7.710970 3.445554 10.189845 9.815702 4.164355 9.214284 5.646545 6.415597 6.512897 5.968011 4.226950 6.259635 5.144608 7.481028 2.169867 10.522751 10.609002 1.105994 11.701574 9.910940 7.512560 6.722977 6.215838 7.071547 5.673230 5.760560 4.464455 5.749780 4.706208 7.345155 8.297820 7.953734 2.553700 2.535711 10.905912 9.681956 11.437688 11.084964 1.788630 1.789407 0.000000 4.300737 4.566611 8.656925 2.655066 5.208930 7.346658 5.212608 6.509556 5.945279 5.622112 7.483317 7.441109 6.838082 8.282348 6.732771 9.712474 2.173491 6.345764 10.615731 1.102886 7.576604 5.153787 4.999177 6.421286 7.046645 8.273189 8.070272 8.645682 8.979204 8.565045 7.171802 5.781463 7.503545 9.333770 10.343033 3.107678 2.534637 6.640873 6.189198 10.167877 11.066124 11.486637 0.000000 4.292434 5.045922 9.606492 2.659005 4.700608 8.426762 5.221512 7.272625 6.487190 6.614856 8.028461 8.398877 7.226442 8.738673 6.866336 10.790428 2.176394 5.584120 11.583051 1.103017 7.002479 5.979205 6.188961 7.508914 7.412191 8.707887 8.732872 9.190118 9.253253 9.148518 7.411148 5.811437 7.422806 10.543598 11.440487 2.536820 3.109578 5.643969 5.375587 11.094752 11.907354 12.528439 1.790625 0.000000 4.915146 5.071085 9.533429 3.389552 5.271707 7.977768 6.146302 7.349660 6.451291 6.763321 8.384325 8.215367 7.037869 8.505430 6.548787 10.552345 2.164153 6.442005 11.258629 1.106010 7.746910 6.397258 6.095291 7.685155 7.975904 9.012603 9.124830 9.072533 9.078291 8.704386 6.836879 5.511514 7.251298 10.167991 11.308081 2.547291 2.547533 6.462599 6.498934 10.657904 11.709508 12.127821 1.792956 1.794002 0.000000 3.308186 4.090858 6.368064 4.904156 2.816379 6.719771 2.988196 4.545375 3.969001 5.339290 3.848355 5.872848 4.121489 4.845283 4.402662 7.794024 5.845282 2.181072 8.069907 7.159490 1.103699 4.851048 6.015595 6.074959 3.088297 3.679396 4.731404 4.910197 4.718049 5.909766 5.492607 4.378676 4.040709 8.327185 8.271930 5.611380 6.066548 3.110524 2.512085 7.822070 7.699817 9.171619 7.555155 7.199085 7.956785 0.000000 3.939656 4.415314 7.113911 5.371099 2.712815 7.067104 4.277511 5.329829 4.307430 6.313914 4.975221 6.456572 3.938723 4.638952 3.635495 8.419813 5.896576 2.178706 8.437759 7.298579 1.103741 5.989678 6.781557 7.182009 4.466627 4.598608 5.988748 5.058468 4.233572 5.592823 4.624157 3.668371 2.923898 8.899928 9.063082 5.374101 6.065748 2.553156 3.103474 7.982754 8.094583 9.513796 7.896729 7.384853 7.897770 1.797208 0.000000 4.512966 5.495696 8.095956 5.854813 3.448353 8.360206 4.340142 6.292004 5.540462 7.064376 5.624635 7.585370 5.470880 6.163375 5.342634 9.488731 6.646748 2.168959 9.639073 7.875831 1.106587 6.512583 7.669591 7.835817 4.859782 5.357571 6.483752 6.376803 5.796336 7.190222 6.372665 5.235251 4.708546 10.039120 9.983325 6.161101 7.046610 2.530379 2.551969 9.331236 9.205086 10.729314 8.447300 7.731649 8.600843 1.789849 1.792471 0.000000 C14H27O6P 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 0 0 295.1199609999998 AuxInfo=1/0/N:19,20,21,14,15,10,11,16,17,18,13,9,12,8,6,7,3,4,5,2,1/E:(2,3)(4,5)(6,7)(9,10)(18,19)/CRV:11.3,12.3,13.3,15.1,16.1,21.4/rA:48P4OOOOO1O1CC3CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;s1;;s2s8;s8;s8;s3s6s8;s9;s13;s13;s3;s4;s5;s16;s17;s18;s10;s10;s10;s11;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4389223 0.1589297 0.1456273 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= 17020 NPrTT= 83957 LenC2= 14888 LenP2D= 45119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.32D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1340.16766506313 -1339.87908304732 0.288582015810 -1340.41226600905 -0.533182961732 -1339.07626429783 1.336001711219 -1340.84801041106 -1.771746113230 -1340.86083127958 -0.012820868516 -1340.91100063883 -0.050169359253 -1340.91933464036 -0.008334001529 -1340.91987252526 -0.000537884896 -1340.91993990384 -0.000067378588 -1340.91994443320 -0.000004529361 -1340.92018238489 -0.000237951682 -1340.92018330792 -0.000000923032 -1340.92018317396 0.000000133963 -1340.92018465878 -0.000001484828 -1340.92018476922 -0.000000110435 -1340.92018477733 -0.000000008111 -1340.92018477805 -0.000000000722 -1340.92018477817 -0.000000000118 -1340.92018477817 0.000000000003 -1340.92018477822 -0.000000000052 -1340.92018478 21 1.334930072516e+03 -7.332936514178e+03 2.564742637015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244318 IEndB= 244318 NGot= 402653184 MDV= 402499763 LenX= 402499763 LenY= 402425338 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652428 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 2.68D+02 5.81D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.52D+02 2.67D+00. 144 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 3.63D-01 6.45D-02. 144 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 8.19D-05 5.72D-04. 72 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 6.71D-09 7.68D-06. 6 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 6.01D-13 1.08D-07. 1 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 4.86D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 655 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.104 -9.227 188.485 -0.819 5.150 181.321 324.550 -17.782 309.843 -3.983 5.177 364.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7627.400S 2018-03-24T01:35:37.000+01:00 -76.51861 -18.80036 -18.79939 -18.79524 -18.79450 -18.75301 -18.75269 -10.02148 -9.96175 -9.95806 -9.95654 -9.95450 -9.93564 -9.91462 -9.89479 -9.89387 -9.89347 -9.89234 -9.88409 -9.88119 -9.87580 -6.48720 -4.70364 -4.70341 -4.70309 -1.00093 -0.98534 -0.93855 -0.93098 -0.92293 -0.88440 -0.75313 -0.72060 -0.69990 -0.69362 -0.68907 -0.62872 -0.62268 -0.61110 -0.59608 -0.58661 -0.56807 -0.54623 -0.53240 -0.49973 -0.48119 -0.46655 -0.45909 -0.42969 -0.42697 -0.41965 -0.41642 -0.40815 -0.40353 -0.39729 -0.39216 -0.38455 -0.37998 -0.36495 -0.36220 -0.35793 -0.35610 -0.35183 -0.34945 -0.34523 -0.34348 -0.33685 -0.33640 -0.32872 -0.32689 -0.32505 -0.32228 -0.31688 -0.31360 -0.30682 -0.30071 -0.29330 -0.29171 -0.28550 -0.26999 -0.26520 -0.25157 -0.25036 -0.24612 -0.24188 -0.21909 -0.19792 -0.06674 -0.04017 -0.01485 0.01255 0.02310 0.04094 0.05570 0.07482 0.08116 0.08382 0.08865 0.09361 0.10054 0.10853 0.11048 0.11632 0.11742 0.12416 0.12563 0.13218 0.13436 0.14111 0.14837 0.15237 0.15690 0.15996 0.16345 0.16678 0.16716 0.17391 0.17611 0.18104 0.18208 0.18386 0.18723 0.19017 0.19131 0.19691 0.19748 0.19902 0.19993 0.20770 0.21232 0.21690 0.22414 0.23243 0.24111 0.24441 0.25163 0.25615 0.26119 0.26491 0.27336 0.27488 0.27982 0.28570 0.29136 0.29438 0.29759 0.30180 0.31136 0.31446 0.31756 0.33420 0.34078 0.34507 0.35173 0.36253 0.36625 0.37159 0.37406 0.38862 0.40200 0.40944 0.41597 0.41966 0.43239 0.44788 0.44961 0.45642 0.46095 0.46742 0.48214 0.49557 0.50696 0.52632 0.54635 0.55750 0.56395 0.57283 0.58253 0.59160 0.59906 0.63389 0.65620 0.68291 0.70057 0.71974 0.74556 0.75113 0.76805 0.78277 0.80818 0.82002 0.82463 0.83203 0.84028 0.86541 0.87183 0.87692 0.88490 0.89224 0.90935 0.91587 0.92576 0.93706 0.94282 0.95448 0.95930 0.97358 0.98527 1.00549 1.01758 1.01837 1.03539 1.05045 1.06113 1.07010 1.07274 1.07674 1.08322 1.08690 1.09777 1.10043 1.11672 1.12673 1.13474 1.13787 1.15294 1.15633 1.16968 1.18695 1.19695 1.22335 1.23901 1.25128 1.26167 1.26502 1.26825 1.28093 1.30099 1.35869 1.39135 1.43023 1.51743 1.61218 1.67151 1.74590 1.78452 1.81413 4.67058 4.71322 4.76596 6.24924 22.37776 22.46639 22.49106 22.49555 22.50811 22.60481 22.61142 22.61485 22.62019 22.62710 22.66088 22.66758 22.71180 22.75972 41.44380 41.47297 41.51587 41.53246 41.56642 41.59484 166.60815 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 47 48 P O O O O O O 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 H 1.398578 -0.561859 -0.262526 -0.501574 -0.514430 -0.234792 -0.616380 0.062214 0.220023 -0.717419 -0.714682 0.192006 0.257490 -0.788779 -0.780786 -0.261530 -0.218888 -0.253225 -0.664118 -0.659573 -0.641770 0.261498 0.246009 0.217878 0.256400 0.211506 0.231294 0.243006 0.218547 0.241327 0.218913 0.264769 0.213331 0.235657 0.221697 0.224220 0.242535 0.225762 0.235484 0.246043 0.224385 0.217157 0.236597 0.232062 0.208834 0.247373 0.224964 0.214771 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 21 P O O O O O O C C C C C C C C C C C C C C 1.398578 -0.561859 -0.262526 -0.501574 -0.514430 -0.234792 -0.616380 0.062214 0.220023 0.007967 -0.015482 0.192006 0.257490 -0.085898 -0.083774 0.195825 0.247867 0.208021 0.023468 0.017921 0.045337 0.00000 -1.75018566e-01 9.20904684e-01 8.41921540e-01 2.33103521e+02 -9.22668217e+00 1.88485425e+02 -8.18553600e-01 5.15034262e+00 1.81321429e+02 -9.8947 -1.9327 0.0005 0.0006 0.0014 9.2541 15.2543 23.6901 32.9042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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