Gaussian 09 GINC-KIMIK2063 CBGUSER 000277714 EM64L-G09RevD.01 20-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 323.1746609999998 0 1 AuxInfo=1/0/N:14,23,24,12,13,19,21,20,22,8,9,15,17,16,18,7,10,11,6,4,5,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.4/rA:41P4OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s6;s7;s7;s2;s3;s8;s9;s12s13;s10;s11;s10;s11;s15;s16;s17;s18;s19s21;s20s22;s6;s8;s9;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21736.inp" -scrdir="/scratch/" chk=000277714.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 000277714 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 31 16 16 16 16 12 12 12 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 3 4 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 2 3 5 6 10 11 6 28 7 25 8 9 12 26 13 27 15 17 16 18 14 29 14 30 31 19 32 20 33 21 34 22 35 23 36 24 37 23 38 24 39 40 41 1.6647 1.6565 1.4776 1.8865 1.3982 1.4025 1.4216 0.9868 1.4954 1.1161 1.4037 1.4034 1.3972 1.0899 1.3968 1.0923 1.4001 1.401 1.3995 1.4014 1.3988 1.0892 1.3986 1.0892 1.0887 1.3974 1.0899 1.398 1.0923 1.3958 1.0916 1.3958 1.0883 1.3997 1.0899 1.3992 1.09 1.4004 1.0893 1.4005 1.0895 1.0883 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 1 1 6 1 1 1 4 4 7 6 6 8 7 7 12 7 7 13 2 2 15 3 3 16 8 8 14 9 9 14 12 12 13 10 10 19 11 11 20 10 10 21 11 11 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 5 6 5 6 6 10 11 28 4 7 25 7 25 25 8 9 9 12 26 26 13 27 27 15 17 17 16 18 18 14 29 29 14 30 30 13 31 31 19 32 32 20 33 33 21 34 34 22 35 35 23 36 36 24 37 37 23 38 38 24 39 39 21 40 40 22 41 41 98.2415 114.7562 107.9006 117.3217 102.7655 114.0677 115.0665 115.7298 110.5402 97.8614 108.7606 111.957 115.4269 109.0624 112.8706 119.4864 120.6498 119.8635 119.8671 120.3688 119.7598 119.9558 119.7637 120.2618 119.4946 117.5043 122.7915 121.831 115.0474 122.8817 120.2182 119.7806 120.001 120.1563 119.8029 120.0384 119.9325 120.0231 120.0429 117.8849 120.7002 121.4148 117.7456 121.4809 120.7705 118.1128 119.6485 122.2367 118.0716 119.9395 121.9888 120.5062 119.5256 119.9683 120.6437 119.3848 119.9715 120.317 119.7289 119.954 120.3417 119.6732 119.9847 120.3865 119.7986 119.8149 120.3144 119.8671 119.8184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 6 2 5 6 2 2 2 3 3 3 5 5 5 1 1 1 1 28 28 28 1 1 4 4 25 25 6 6 9 9 6 6 8 8 7 7 26 26 7 7 27 27 2 2 17 17 2 2 15 15 3 3 18 18 3 3 16 16 8 8 29 29 9 9 30 30 10 10 32 32 11 11 33 33 10 10 34 34 11 11 35 35 15 15 36 36 16 16 37 37 17 17 38 38 18 18 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 10 10 11 11 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 10 10 10 11 11 11 4 7 25 4 7 25 4 7 25 15 17 16 18 1 7 25 8 9 8 9 8 9 12 26 12 26 13 27 13 27 14 29 14 29 14 30 14 30 19 32 19 32 21 34 21 34 20 33 20 33 22 35 22 35 13 31 13 31 12 31 12 31 23 36 23 36 24 37 24 37 23 38 23 38 24 39 24 39 21 40 21 40 22 41 22 41 19 40 19 40 20 41 20 41 175.552 -59.1729 69.2077 70.968 -52.4734 -178.4675 33.6424 153.9506 -80.6344 -69.5155 50.7927 176.2077 162.4148 -77.277 48.138 85.9949 -99.1186 63.7 -121.7757 162.8086 47.6498 -80.6356 96.115 -83.6634 -155.1361 25.0855 -28.7649 151.4567 179.6515 -1.1112 -0.5684 178.669 -179.3189 2.2474 0.9036 -177.5301 -0.1743 179.6737 -179.4164 0.4317 -0.4967 -179.9319 177.9291 -1.5061 174.4121 -5.6996 -0.1918 179.6965 -174.3058 5.1922 0.3992 179.8972 174.0553 -6.5633 -0.0361 179.3454 -174.1321 5.9476 0.3279 -179.5923 0.5831 -179.8563 -179.2646 0.296 -0.2464 -179.8069 179.1875 -0.3731 -0.0312 179.9943 -179.9187 0.1068 -0.2498 179.7966 -179.6359 0.4105 -0.3843 179.5436 -179.8685 0.0594 -0.3365 179.9055 179.582 -0.176 0.0366 -179.8821 -179.989 0.0923 0.2393 -179.9081 -179.8074 0.0452 0.1775 -179.9038 -179.7502 0.1685 0.0636 -179.7891 179.8208 -0.0319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 246 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 41 41 41 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= 16653 NPrTT= 84809 LenC2= 14388 LenP2D= 44198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.78D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00147 0.00256 0.00355 0.00484 0.00737 0.01264 0.01629 0.01828 0.02031 0.02055 0.02059 0.02084 0.02092 0.02092 0.02102 0.02103 0.02105 0.02106 0.02108 0.02109 0.02111 0.02112 0.02116 0.02117 0.02119 0.02122 0.02140 0.02149 0.02168 0.02216 0.02288 0.02583 0.02888 0.05753 0.06155 0.06412 0.07574 0.09973 0.12893 0.14067 0.15464 0.15825 0.15957 0.15988 0.15994 0.15999 0.15999 0.16001 0.16003 0.16005 0.16010 0.16019 0.16027 0.16042 0.16142 0.16286 0.17420 0.17903 0.19693 0.20519 0.21317 0.21758 0.21994 0.22003 0.22011 0.22048 0.22172 0.23562 0.23599 0.24109 0.24694 0.26224 0.27148 0.30241 0.31178 0.32455 0.34472 0.34553 0.34692 0.34813 0.34821 0.34850 0.34868 0.34881 0.34891 0.34916 0.34933 0.34951 0.34999 0.35034 0.35054 0.35370 0.39579 0.41479 0.41628 0.41679 0.41807 0.42101 0.42413 0.44222 0.45129 0.45314 0.45474 0.45556 0.45692 0.45714 0.45815 0.45878 0.46167 0.46194 0.46697 0.47480 0.49356 0.51222 0.53982 0.61758 RFO step: Lambda=-1.98095954D-08. 1 2 0.00147279 0.00000089 0.00000028 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 3.31605 3.32366 3.00904 3.67514 2.69417 2.69661 2.72880 1.87820 2.86910 2.08263 2.67554 2.68152 2.66937 2.07270 2.66530 2.07189 2.67268 2.66974 2.67021 2.66502 2.67040 2.06989 2.67422 2.07013 2.07026 2.67185 2.06709 2.67070 2.06782 2.66820 2.06756 2.66991 2.06758 2.67189 2.07060 2.67295 2.07014 2.67424 2.07038 2.67380 2.07008 2.06967 2.06964 1.70360 2.02296 1.86762 2.04065 1.65316 2.10446 2.18165 2.15293 1.90809 1.89093 1.92299 1.83409 2.02242 1.84749 1.93519 2.08478 2.11351 2.08457 2.10098 2.09094 2.09126 2.09676 2.09657 2.08965 2.14854 2.01138 2.12214 2.10920 2.04643 2.12641 2.09468 2.09197 2.09654 2.09852 2.09058 2.09406 2.09085 2.09619 2.09614 2.06707 2.09977 2.11633 2.06876 2.09614 2.11827 2.07836 2.07851 2.12629 2.07445 2.08538 2.12333 2.11009 2.07823 2.09484 2.10484 2.08239 2.09595 2.10038 2.08452 2.09828 2.10033 2.08574 2.09708 2.08825 2.09763 2.09730 2.09148 2.09619 2.09551 -2.76522 -0.58463 1.81916 1.31615 -0.85170 -3.08408 0.99328 -3.06090 -0.97536 -0.74244 1.48656 -2.71109 -2.92761 -0.69861 1.38693 0.67161 -2.52048 0.97412 -2.21791 0.94991 -1.22101 2.90961 1.95743 -1.21176 -2.17151 0.94248 -0.06557 3.04842 3.11023 -0.02773 -0.00422 3.14101 -3.10679 0.05676 0.00720 -3.11244 -0.00114 -3.14100 3.13682 -0.00304 -0.00484 -3.13909 3.11488 -0.01937 3.09304 -0.05612 0.00508 3.13910 -3.08618 0.04794 0.00576 3.13987 3.08539 -0.06211 -0.00342 3.13227 -3.07700 0.07086 0.01362 -3.12171 0.00354 -3.14101 -3.13979 -0.00116 -0.00055 -3.13918 3.13368 -0.00495 -0.01036 3.13815 3.13888 0.00420 -0.00720 3.13850 3.14037 0.00289 -0.01149 3.13436 3.13779 0.00046 -0.01330 3.13748 3.12188 -0.01053 0.00477 -3.13468 3.13938 -0.00006 0.00741 -3.13687 -3.13833 0.00058 0.00636 -3.13738 -3.13952 -0.00008 0.00303 -3.13588 3.13538 -0.00353 0.00000 -0.00003 -0.00005 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00000 0.00005 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 0.00006 0.00007 0.00004 0.00004 0.00006 0.00006 0.00001 0.00001 0.00019 -0.00007 -0.00011 0.00021 -0.00005 0.00007 -0.00015 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00017 -0.00012 0.00029 0.00007 0.00005 -0.00010 -0.00007 -0.00009 0.00008 0.00006 -0.00003 -0.00010 0.00005 0.00003 -0.00002 -0.00007 0.00007 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00005 0.00010 -0.00006 -0.00006 0.00007 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00006 0.00001 -0.00007 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00006 -0.00015 -0.00011 -0.00177 -0.00153 -0.00148 -0.00028 -0.00020 -0.00029 -0.00016 -0.00007 -0.00016 -0.00024 -0.00015 -0.00024 0.00070 0.00064 0.00110 0.00128 0.00050 0.00046 0.00042 0.00066 0.00052 0.00075 0.00062 0.00081 0.00068 -0.00013 -0.00012 0.00000 0.00002 0.00015 0.00016 0.00001 0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00011 -0.00007 -0.00005 -0.00001 0.00007 0.00005 0.00002 0.00000 0.00013 0.00002 -0.00006 -0.00016 -0.00016 -0.00012 0.00002 0.00005 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 -0.00001 0.00002 0.00004 0.00003 0.00015 0.00014 0.00004 0.00007 0.00006 0.00009 0.00004 0.00005 0.00000 0.00002 0.00003 0.00007 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00006 -0.00010 -0.00009 -0.00013 -0.00005 -0.00005 -0.00007 -0.00007 3.31624 3.32359 3.00893 3.67536 2.69412 2.69668 2.72865 1.87819 2.86912 2.08263 2.67556 2.68151 2.66936 2.07271 2.66531 2.07189 2.67270 2.66975 2.67020 2.66501 2.67042 2.06989 2.67421 2.07013 2.07027 2.67185 2.06709 2.67070 2.06784 2.66820 2.06756 2.66992 2.06758 2.67189 2.07060 2.67295 2.07015 2.67425 2.07038 2.67381 2.07008 2.06967 2.06964 1.70342 2.02284 1.86791 2.04073 1.65321 2.10436 2.18157 2.15284 1.90817 1.89099 1.92297 1.83398 2.02247 1.84751 1.93518 2.08471 2.11358 2.08456 2.10099 2.09092 2.09128 2.09675 2.09657 2.08966 2.14849 2.01148 2.12208 2.10914 2.04650 2.12640 2.09466 2.09199 2.09654 2.09853 2.09057 2.09406 2.09085 2.09618 2.09615 2.06712 2.09978 2.11626 2.06878 2.09614 2.11826 2.07838 2.07852 2.12627 2.07446 2.08541 2.12331 2.11007 2.07823 2.09486 2.10484 2.08239 2.09595 2.10040 2.08450 2.09828 2.10033 2.08574 2.09708 2.08824 2.09765 2.09730 2.09147 2.09619 2.09552 -2.76528 -0.58477 1.81906 1.31438 -0.85323 -3.08557 0.99300 -3.06109 -0.97565 -0.74260 1.48649 -2.71125 -2.92785 -0.69876 1.38669 0.67232 -2.51983 0.97523 -2.21664 0.95041 -1.22055 2.91004 1.95810 -1.21124 -2.17075 0.94310 -0.06475 3.04910 3.11010 -0.02784 -0.00421 3.14102 -3.10664 0.05692 0.00721 -3.11241 -0.00116 -3.14102 3.13679 -0.00308 -0.00486 -3.13911 3.11486 -0.01940 3.09294 -0.05619 0.00503 3.13909 -3.08610 0.04799 0.00577 3.13986 3.08552 -0.06209 -0.00347 3.13211 -3.07716 0.07074 0.01363 -3.12165 0.00356 -3.14100 -3.13977 -0.00114 -0.00055 -3.13918 3.13368 -0.00494 -0.01033 3.13821 3.13887 0.00422 -0.00716 3.13854 3.14052 0.00303 -0.01146 3.13442 3.13785 0.00055 -0.01326 3.13753 3.12188 -0.01051 0.00479 -3.13461 3.13938 -0.00002 0.00742 -3.13685 -3.13831 0.00060 0.00630 -3.13748 -3.13961 -0.00021 0.00298 -3.13593 3.13532 -0.00360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.006946 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.579114e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 3 4 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 2 3 5 6 10 11 6 28 7 25 8 9 12 26 13 27 15 17 16 18 14 29 14 30 31 19 32 20 33 21 34 22 35 23 36 24 37 23 38 24 39 40 41 1.7548 1.7588 1.5923 1.9448 1.4257 1.427 1.444 0.9939 1.5183 1.1021 1.4158 1.419 1.4126 1.0968 1.4104 1.0964 1.4143 1.4128 1.413 1.4103 1.4131 1.0953 1.4151 1.0955 1.0955 1.4139 1.0939 1.4133 1.0942 1.4119 1.0941 1.4129 1.0941 1.4139 1.0957 1.4145 1.0955 1.4151 1.0956 1.4149 1.0954 1.0952 1.0952 -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 2 2 2 3 3 5 1 1 6 1 1 1 4 4 7 6 6 8 7 7 12 7 7 13 2 2 15 3 3 16 8 8 14 9 9 14 12 12 13 10 10 19 11 11 20 10 10 21 11 11 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 1 1 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 5 6 5 6 6 10 11 28 4 7 25 7 25 25 8 9 9 12 26 26 13 27 27 15 17 17 16 18 18 14 29 29 14 30 30 13 31 31 19 32 32 20 33 33 21 34 34 22 35 35 23 36 36 24 37 37 23 38 38 24 39 39 21 40 40 22 41 41 97.609 115.9072 107.0067 116.9209 94.7188 120.5767 124.9991 123.354 109.3254 108.3425 110.1795 105.0854 115.8759 105.8532 110.8784 119.4493 121.095 119.437 120.3771 119.8023 119.8202 120.1352 120.1247 119.7281 123.1021 115.2434 121.5895 120.8483 117.2518 121.8344 120.0161 119.861 120.1228 120.2365 119.7815 119.9807 119.7968 120.1031 120.0999 118.4341 120.3077 121.2567 118.5314 120.0998 121.3679 119.0814 119.0897 121.8275 118.8572 119.4837 121.658 120.8995 119.0738 120.0256 120.5985 119.3122 120.0889 120.3429 119.434 120.2226 120.34 119.5041 120.1538 119.6481 120.1852 120.1666 119.8328 120.1029 120.0641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 6 2 5 6 2 2 2 3 3 3 5 5 5 1 1 1 1 28 28 28 1 1 4 4 25 25 6 6 9 9 6 6 8 8 7 7 26 26 7 7 27 27 2 2 17 17 2 2 15 15 3 3 18 18 3 3 16 16 8 8 29 29 9 9 30 30 10 10 32 32 11 11 33 33 10 10 34 34 11 11 35 35 15 15 36 36 16 16 37 37 17 17 38 38 18 18 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 2 2 3 3 3 6 6 6 6 6 6 6 6 6 10 10 11 11 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 10 10 10 11 11 11 4 7 25 4 7 25 4 7 25 15 17 16 18 1 7 25 8 9 8 9 8 9 12 26 12 26 13 27 13 27 14 29 14 29 14 30 14 30 19 32 19 32 21 34 21 34 20 33 20 33 22 35 22 35 13 31 13 31 12 31 12 31 23 36 23 36 24 37 24 37 23 38 23 38 24 39 24 39 21 40 21 40 22 41 22 41 19 40 19 40 20 41 20 -158.4357 -33.4967 104.2305 75.4097 -48.7986 -176.705 56.911 -175.3764 -55.8839 -42.5389 85.1737 -155.3338 -167.7398 -40.0272 79.4653 38.4807 -144.4127 55.8132 -127.0772 54.4256 -69.9586 166.7086 112.1527 -69.4289 -124.4182 54.0002 -3.7567 174.6617 178.2033 -1.5887 -0.2416 179.9664 -178.006 3.2519 0.4126 -178.3295 -0.0655 -179.9659 179.7264 -0.174 -0.2776 -179.8569 178.4695 -1.1098 177.2184 -3.2153 0.2909 179.8572 -176.8248 2.7465 0.3297 179.9011 176.7796 -3.5587 -0.1957 179.466 -176.299 4.0602 0.7801 -178.8606 0.2031 -179.9667 -179.8967 -0.0665 -0.0317 -179.8619 179.5468 -0.2835 -0.5933 179.8025 179.8447 0.2405 -0.4128 179.8228 179.93 0.1656 -0.6586 179.5855 179.7823 0.0264 -0.7618 179.7643 178.8708 -0.6031 0.2731 -179.6038 179.8735 -0.0034 0.4244 -179.7292 -179.8131 0.0333 0.3645 -179.7586 -179.8815 -0.0046 0.1738 -179.6727 179.6443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.1746609999998 AuxInfo=1/0/N:14,23,24,12,13,19,21,20,22,8,9,15,17,16,18,7,10,11,6,4,5,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.4/rA:41P4OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s6;s7;s7;s2;s3;s8;s9;s12s13;s10;s11;s10;s11;s15;s16;s17;s18;s19s21;s20s22;s6;s8;s9;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.664658 0.000000 1.656513 2.511111 0.000000 2.512612 2.738542 2.998046 0.000000 1.477629 2.648499 2.678498 3.824493 0.000000 1.886481 2.874086 2.771976 1.421553 2.831217 0.000000 2.758546 4.102867 3.032266 2.466264 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3.716405 6.121062 5.700940 6.402028 7.050410 8.391714 6.614922 6.094795 2.430697 9.226874 7.646358 8.899559 6.597368 2.837758 6.887292 1.412854 7.777942 2.448247 8.017371 0.000000 5.496736 4.235924 6.794422 7.012190 5.559933 6.476684 7.675026 7.997618 8.726778 2.813586 7.180302 9.276978 9.911060 10.161821 2.459954 7.520476 2.452555 7.651476 1.413903 8.292965 1.415145 8.421528 0.000000 5.449582 5.635739 4.233520 6.918627 5.645606 6.938433 7.409444 8.667351 6.905014 6.532868 2.808288 9.386890 7.789575 8.996488 6.747061 2.456240 7.502693 2.453105 7.895453 1.414462 8.538745 1.414916 8.720820 0.000000 2.472343 3.078876 3.638913 2.041873 3.424874 1.102082 2.170795 2.616078 3.466770 3.721155 5.000276 4.025593 4.620505 4.845837 4.453970 5.741251 4.285546 5.870608 5.510756 7.121820 5.385828 7.228070 5.919714 7.773030 0.000000 4.046625 5.150731 5.206591 3.858713 4.235840 2.732815 2.179739 1.096827 3.442721 5.615341 6.517578 2.176994 3.919793 3.439933 5.909359 6.916725 6.304608 7.618978 6.826477 8.322570 7.178651 8.910949 7.415324 9.223920 2.348456 0.000000 3.291010 4.757397 2.613278 2.959455 3.976330 2.776480 2.185700 3.443845 1.096395 6.036225 3.585997 3.923768 2.173709 3.440923 6.608216 4.117197 6.998167 4.506050 7.985135 5.351277 8.310975 5.649764 8.749223 6.011198 3.840423 4.351983 0.000000 2.821506 3.438685 2.242795 0.993903 4.270424 2.005730 2.792749 4.099197 2.921854 4.765071 3.508567 5.146328 4.264705 5.215078 5.779981 4.663714 5.337515 3.953974 7.075069 5.886356 6.724889 5.345339 7.488377 6.173726 2.870617 4.535791 2.441177 0.000000 5.892152 7.321022 6.713996 5.716092 5.735766 4.709537 3.444513 2.176200 3.922937 7.895455 7.887603 1.095336 3.440981 2.179504 8.012883 8.028271 8.726391 9.083455 8.950094 9.357452 9.597990 10.268508 9.702303 10.394974 4.701350 2.503367 5.019077 6.141911 0.000000 5.404850 7.050866 4.982914 5.141045 5.557643 4.729419 3.443276 3.918423 2.173516 8.202200 5.716765 3.439809 1.095465 2.179905 8.547492 5.807574 9.238725 6.695113 9.868418 6.866537 10.471608 7.620325 10.759244 7.700644 5.591451 5.015249 2.498283 4.797537 4.347029 0.000000 6.421019 8.081449 6.634841 6.204535 6.282881 5.448700 3.930984 3.440571 3.442036 8.963999 7.577261 2.179458 2.181245 1.095537 9.134189 7.583120 9.955115 8.717974 10.279957 8.753634 11.016222 9.741418 11.167433 9.761863 5.919675 4.345061 4.344152 6.244629 2.512291 2.511977 0.000000 3.026710 2.756950 4.353123 5.536305 2.400946 4.618848 5.434134 5.922168 6.176508 2.181345 4.610840 7.010655 7.226337 7.601004 1.093857 4.540015 3.455060 5.541848 2.191013 5.438428 3.933864 6.301236 3.456300 6.258425 4.530058 5.722471 6.167641 5.745627 7.593787 7.943962 8.543782 0.000000 3.137426 4.218202 2.708677 5.292662 2.659923 4.656335 4.745871 5.744488 4.401855 5.095725 2.178264 6.352531 5.171175 6.104153 5.007639 1.094244 6.422670 3.452641 6.307361 2.191956 7.470035 3.931882 7.426795 3.454808 5.442856 6.305887 3.920393 4.822000 7.263728 5.343288 6.874356 4.179723 0.000000 4.183060 2.574938 4.957237 4.464592 5.222029 4.610205 6.106994 6.802575 7.044500 2.167014 5.611797 8.208423 8.407425 8.923807 3.446951 6.551997 1.094105 5.745680 3.921635 7.486166 2.195457 6.805756 3.455002 7.605662 4.220006 6.412149 6.863625 4.912912 8.860408 9.188254 10.015019 4.341199 6.761232 0.000000 4.062562 3.850965 2.622478 4.272717 5.198059 4.892789 5.774386 7.154648 5.544015 5.076122 2.169053 8.145122 6.772635 7.982506 5.979900 3.448558 5.649622 1.094114 7.218753 3.926013 6.946405 2.194513 7.644811 3.454323 5.668715 7.588393 4.608427 3.524779 9.187750 6.933090 8.930662 5.924982 4.340525 5.301244 0.000000 5.376009 4.657732 6.762819 7.544682 4.813573 6.676664 7.568557 7.793731 8.499647 3.421847 6.985138 8.889383 9.513861 9.693961 2.169163 6.911943 3.923582 7.724500 1.095712 7.606451 3.439977 8.356284 2.179481 8.303497 6.268394 7.315726 8.587495 7.917095 9.267398 10.309454 10.604688 2.514003 6.593588 5.017293 8.012971 0.000000 5.412074 6.015861 4.634921 7.430813 4.990754 7.030075 7.199402 8.244953 6.682595 6.751742 3.422445 8.774672 7.327670 8.360426 6.562452 2.171013 7.972532 3.927722 7.676221 1.095473 8.897284 3.442035 8.772553 2.180467 7.828199 8.824771 6.013859 6.804470 9.685101 7.236585 9.009736 5.778567 2.519256 8.318907 5.021422 7.835073 0.000000 6.119618 4.566848 7.180801 6.815987 6.701027 6.691290 8.086701 8.505149 9.169893 3.427073 7.693410 9.884793 10.460031 10.784800 3.935649 8.382516 2.171247 7.879399 3.440999 9.190246 1.095597 8.747518 2.182617 9.365626 6.070358 7.890831 9.118449 7.352025 10.354728 11.316011 11.844639 5.029430 8.481235 2.527459 7.570626 4.349109 9.866345 0.000000 6.009512 5.783346 4.592139 6.747954 6.712350 7.197483 7.920327 9.289112 7.484433 6.759948 3.423772 10.151887 8.531193 9.816012 7.355972 3.933193 7.387444 2.172689 8.467737 3.442364 8.488054 1.095439 8.985027 2.181543 7.998277 9.791655 6.481111 5.958267 11.205448 8.472449 10.660258 7.166607 5.027299 7.203915 2.526702 9.089106 4.349528 9.120842 0.000000 6.568718 5.330811 7.884176 8.060829 6.543656 7.511973 8.680644 8.916905 9.765187 3.908806 8.237799 10.170713 10.920711 11.108177 3.450335 8.525751 3.444560 8.687176 2.180787 9.239871 2.181707 9.398718 1.095222 9.659422 6.898158 8.270983 9.820657 8.564660 10.526296 11.786262 12.093974 4.360850 8.413457 4.364009 8.685576 2.512856 9.665676 2.516992 9.931480 0.000000 6.517669 6.640555 5.328530 8.000940 6.629758 8.032674 8.482644 9.728527 7.935749 7.453441 3.903492 10.409089 8.757519 9.971150 7.595537 3.447033 8.386991 3.444485 8.661253 2.180395 9.350217 2.180387 9.481233 1.095205 8.860545 10.294153 7.034352 7.242413 11.410675 8.599257 10.692648 7.101666 4.360562 8.509271 4.361983 9.005288 2.512977 10.155224 2.513846 10.369038 0.000000 0.2290991 0.1730415 0.1153090 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= 266 266 267 267 267 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 84809 LenC2= 14101 LenP2D= 42884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.74D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 263 265 265 265 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1374.31504343678 -1374.15254113397 0.162502302814 -1374.56609266916 -0.413551535192 -1373.81983219933 0.746260469825 -1374.84788373018 -1.028051530845 -1374.88381268170 -0.035928951521 -1374.88903113567 -0.005218453972 -1374.88933496351 -0.000303827841 -1374.88939713767 -0.000062174162 -1374.88940447303 -0.000007335356 -1374.88962141842 -0.000216945391 -1374.88962884721 -0.000007428788 -1374.88962474193 0.000004105279 -1374.88963041966 -0.000005677732 -1374.88963058493 -0.000000165267 -1374.88963058748 -0.000000002555 -1374.88963058777 -0.000000000281 -1374.88963058771 0.000000000059 -1374.88963058780 -0.000000000098 -1374.88963059 19 1.370337060305e+03 -7.606350314647e+03 2.669640582671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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. 2.05475955e-01 1.04632581e+00 6.73636352e-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 15 8 8 8 8 6 6 6 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 0.006228006 0.036498159 0.071479646 -0.008633468 -0.019574108 0.015300570 0.019968085 0.002258230 0.011461503 -0.001631050 0.003926187 0.036779242 -0.011567022 0.000232226 -0.125775787 -0.004352168 -0.002753148 -0.006329875 -0.004307552 0.006102594 -0.001352239 -0.004885396 0.002506610 -0.003978957 -0.000886282 -0.006116431 0.009300023 -0.010992854 -0.006267375 0.006511362 0.011588801 -0.007523315 0.009872435 0.000934270 0.005894554 -0.008883254 0.006388321 -0.002174838 0.006495559 0.009744222 0.004121374 -0.001652452 0.002896772 -0.002600365 -0.003552189 -0.000549917 0.006270188 -0.006564690 0.002132997 0.001404463 0.005710346 -0.000452950 0.000426231 0.001042416 -0.006274409 -0.002738914 -0.008869423 0.001200722 -0.004026436 -0.009315948 -0.005977318 0.006810910 0.005677280 0.000213007 -0.008615128 0.007602853 -0.010722787 0.002642921 -0.000907538 0.002677773 -0.009949442 -0.002902881 0.006119293 -0.007428247 -0.008904373 -0.003849576 0.000745328 -0.002110178 -0.000559254 -0.001359588 0.000907038 0.001417896 0.003136505 0.003444342 0.000600926 0.002705229 -0.003238118 0.003167996 -0.001013437 0.002603449 0.004246525 0.001981069 -0.000776125 0.002408468 -0.001516638 -0.000606767 0.000121928 0.001821234 0.001293135 0.001003516 -0.001274579 -0.000171543 -0.000726305 0.002124463 0.002660379 -0.002188326 -0.001250712 -0.002942428 0.000826487 -0.000923952 -0.003570038 -0.002140986 0.002459595 0.003041457 0.000280104 -0.003119180 0.002862146 -0.004987862 0.000938062 -0.000433673 0.001519368 -0.004780296 -0.001206706 0.125775787 0.014931812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1374.93326114359 -1374.93328067114 -0.000019527550 -1374.93328029764 0.000000373500 -1374.93328074930 -0.000000451669 -1374.93328077971 -0.000000030401 -1374.93328078934 -0.000000009633 -1374.93328078948 -0.000000000145 -1374.93328078953 -0.000000000042 -1374.93328078955 -0.000000000020 -1374.93328079 9 1.368656352513e+03 -7.433261384319e+03 2.583855382531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260588 IEndB= 260588 NGot= 402653184 MDV= 402489043 LenX= 402489043 LenY= 402409078 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V V V V V -76.500027 -18.810899 -18.803887 -18.788735 -18.758121 -9.999082 -9.976014 -9.971607 -9.934447 -9.922063 -9.920199 -9.919825 -9.919341 -9.919172 -9.915782 -9.914926 -9.914682 -9.912504 -9.911736 -9.910581 -9.909449 -9.908188 -9.905633 -9.905338 -6.470521 -4.687782 -4.687506 -4.684275 -0.985445 -0.960793 -0.952195 -0.891654 -0.792950 -0.781386 -0.774819 -0.718870 -0.689290 -0.687594 -0.684934 -0.679134 -0.672103 -0.645403 -0.597613 -0.563729 -0.560092 -0.555857 -0.549099 -0.545537 -0.521936 -0.495970 -0.486740 -0.471716 -0.453841 -0.447278 -0.435730 -0.432316 -0.424781 -0.415231 -0.407085 -0.399372 -0.394889 -0.390804 -0.389430 -0.383857 -0.382784 -0.378064 -0.373073 -0.361173 -0.343525 -0.333350 -0.328981 -0.327382 -0.321607 -0.318005 -0.315111 -0.312740 -0.310106 -0.305462 -0.291587 -0.284040 -0.267250 -0.249491 -0.240002 -0.238420 -0.235178 -0.232657 -0.228293 -0.219398 -0.208066 -0.075811 -0.052416 -0.048642 -0.044303 -0.041904 -0.036362 -0.030356 -0.020619 0.015325 0.047883 0.063580 0.081692 0.087568 0.090742 0.093480 0.100018 0.101865 0.110729 0.121361 0.128014 0.129926 0.132712 0.136464 0.140296 0.142144 0.145164 0.148628 0.155541 0.158048 0.161010 0.164013 0.173813 0.179993 0.190715 0.208958 0.217038 0.219395 0.221841 0.222182 0.233693 0.256200 0.262825 0.264630 0.267442 0.268641 0.272354 0.274470 0.277911 0.283026 0.290762 0.302859 0.309217 0.310591 0.317617 0.324470 0.329392 0.336091 0.337464 0.342993 0.347021 0.350245 0.354218 0.357199 0.360924 0.364338 0.365675 0.374608 0.376891 0.378945 0.387046 0.389674 0.391510 0.395410 0.396254 0.400417 0.405018 0.409351 0.412507 0.415029 0.419443 0.423037 0.425564 0.431811 0.439739 0.449966 0.456643 0.465502 0.471677 0.474799 0.480154 0.482660 0.484868 0.504888 0.518934 0.559317 0.574607 0.579898 0.589530 0.596606 0.603954 0.609000 0.612605 0.616589 0.622441 0.628637 0.633360 0.642424 0.646670 0.652753 0.660424 0.671708 0.682443 0.690427 0.703535 0.707391 0.720121 0.723900 0.761928 0.781927 0.798737 0.822455 0.830550 0.848967 0.866431 0.884077 0.897871 0.902520 0.905768 0.911733 0.922793 0.925395 0.936928 0.951214 0.956942 0.959812 0.971016 0.989156 1.000111 1.023803 1.034156 1.049512 1.054136 1.062919 1.106063 1.109925 1.113166 1.115442 1.161130 1.172208 1.180545 1.193996 1.235679 1.254645 1.273665 1.311481 1.316112 1.326431 1.360897 1.462393 1.473815 1.485400 1.571565 1.640508 1.696048 1.760882 4.703607 4.757161 4.789005 6.313753 22.262631 22.267051 22.292319 22.510888 22.513683 22.521492 22.542601 22.550346 22.554751 22.593806 22.622207 22.626935 22.642170 22.658128 22.665510 22.670005 22.760755 22.764108 22.767018 41.476956 41.498995 41.521936 41.552768 166.687325 106.132622 29.116803 29.116528 29.117765 29.118404 15.957493 15.957803 15.958021 15.954794 15.954863 15.954652 15.955911 15.955940 15.956001 15.956264 15.956051 15.954983 15.954639 15.956330 15.956370 15.956177 15.954872 15.956273 15.954702 15.607302 14.672527 14.671340 14.675722 2.481132 2.572934 2.655860 2.821398 1.519601 1.560595 1.560923 1.677986 1.648565 1.744882 1.624941 1.617133 1.783301 1.758097 1.906670 1.485209 1.480682 1.526057 1.588816 1.609746 1.627754 1.361215 1.440680 1.344666 1.334127 1.322082 1.396994 1.467982 1.650419 1.485560 1.607859 1.351930 1.463008 1.345890 1.638376 1.255686 1.299045 1.219834 1.595986 1.565296 1.336629 1.468265 1.435568 1.413309 1.525382 1.529812 1.467997 1.672707 1.570339 1.584532 1.888346 1.950825 2.135742 2.293607 1.245124 1.559355 1.577626 1.652126 1.163846 1.488825 1.578149 2.361618 1.434592 1.711444 1.524532 1.558902 1.715759 2.030000 2.223427 2.533300 2.111303 1.759644 1.845551 1.383723 1.534248 1.594534 1.655851 1.475273 1.595272 1.144769 1.162609 1.305322 1.148736 1.183727 1.307112 1.536640 1.514400 1.406444 1.636579 1.491259 1.740325 1.716366 1.508724 2.144651 1.595779 0.999489 1.024432 1.183459 0.996901 1.306978 1.371312 1.357828 1.351782 1.229745 1.389703 1.436852 1.447936 1.282930 1.386481 1.425148 1.525744 1.490084 1.497766 1.581538 1.799761 1.540209 1.391424 1.510116 1.486040 1.883645 1.803175 1.887465 1.890664 1.812269 1.650780 1.613679 1.560394 1.635292 1.552963 1.518880 1.588099 1.662072 1.660887 1.879309 1.816424 1.926606 2.096700 1.852916 1.982593 1.657907 1.760219 2.045950 1.974819 2.275896 1.963502 2.023942 1.864660 1.858290 1.756227 1.886795 1.930210 1.983222 1.756237 2.241740 2.175019 2.232667 2.151600 2.201955 2.250634 2.098750 2.214439 2.943555 3.149745 3.467659 2.455371 2.328573 2.013339 1.947137 2.051902 2.078752 2.023794 2.456105 2.313828 2.318242 2.894330 2.833895 2.574175 2.699756 2.415279 2.702584 2.640109 2.769410 2.802194 2.832268 2.821737 2.863589 2.917473 2.973581 2.940107 2.948876 2.939217 2.916320 2.777600 2.914349 2.962870 2.919131 3.052254 2.973089 2.990128 3.009724 2.987815 3.083282 2.956058 2.956928 2.713833 3.000715 2.696128 2.661019 2.808351 2.598667 2.560840 2.686521 2.695113 2.754237 2.886342 2.777226 2.720954 2.766418 2.989213 2.900930 2.893643 3.248374 4.745255 5.048232 5.277400 5.416492 11.466087 11.472076 11.501334 25.504958 57.408640 57.408112 57.408481 57.409495 57.406596 57.406424 57.406168 57.406179 57.406176 57.400734 57.392783 57.392727 57.388372 57.395172 57.395460 57.395868 57.381419 57.381567 57.381496 105.848321 105.847965 105.842943 105.841448 431.532638 1.368656352513D+03 PT24416.700S 2018-03-20T11:35:32.000+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 P O O O O C C C 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 1.199936 -0.517001 -0.555877 -0.433056 -0.572224 -0.537300 0.442117 -0.397516 -0.331857 0.325629 0.400823 -0.222636 -0.234615 -0.236110 -0.347140 -0.339378 -0.323172 -0.379984 -0.192469 -0.197179 -0.212454 -0.195253 -0.246500 -0.250942 0.287473 0.248182 0.271775 0.357772 0.234268 0.234990 0.236336 0.267188 0.283768 0.281586 0.260570 0.232455 0.231812 0.231020 0.231341 0.232015 0.231607 0.00000 -9.99908 -9.97601 -9.97161 -9.93445 -9.92206 -9.92020 -9.91982 -9.91934 -9.91917 -9.91578 -9.91493 -9.91468 -9.91250 -9.91174 -9.91058 -9.90945 -9.90819 -9.90563 -9.90534 -6.47052 -4.68778 -4.68751 -4.68427 -0.98545 -0.96079 -0.95219 -0.89165 -0.79295 -0.78139 -0.77482 -0.71887 -0.68929 -0.68759 -0.68493 -0.67913 -0.67210 -0.64540 -0.59761 -0.56373 -0.56009 -0.55586 -0.54910 -0.54554 -0.52194 -0.49597 -0.48674 -0.47172 -0.45384 -0.44728 -0.43573 -0.43232 -0.42478 -0.41523 -0.40709 -0.39937 -0.39489 -0.39080 -0.38943 -0.38386 -0.38278 -0.37806 -0.37307 -0.36117 -0.34353 -0.33335 -0.32898 -0.32738 -0.32161 -0.31800 -0.31511 -0.31274 -0.31011 -0.30546 -0.29159 -0.28404 -0.26725 -0.24949 -0.24000 -0.23842 -0.23518 -0.23266 -0.22829 -0.21940 -0.20807 -0.07581 -0.05242 -0.04864 -0.04430 -0.04190 -0.03636 -0.03036 -0.02062 0.01532 0.04788 0.06358 0.08169 0.08757 0.09074 0.09348 0.10002 0.10187 0.11073 0.12136 0.12801 0.12993 0.13271 0.13646 0.14030 0.14214 0.14516 0.14863 0.15554 0.15805 0.16101 0.16401 0.17381 0.17999 0.19072 0.20896 0.21704 0.21940 0.22184 0.22218 0.23369 0.25620 0.26283 0.26463 0.26744 0.26864 0.27235 0.27447 0.27791 0.28303 0.29076 0.30286 0.30922 0.31059 0.31762 0.32447 0.32939 0.33609 0.33746 0.34299 0.34702 0.35024 0.35422 0.35720 0.36092 0.36434 0.36568 0.37461 0.37689 0.37895 0.38705 0.38967 0.39151 0.39541 0.39625 0.40042 0.40502 0.40935 0.41251 0.41503 0.41944 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5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74237 1.22711 0.95676 1.02377 1.04614 0.39140 1.82565 1.82951 1.83120 0.16692 0.16577 0.16435 0.50044 0.55302 0.58381 0.32654 0.37497 0.12359 1.13238 0.85936 0.93658 0.95480 0.97275 1.22986 1.21090 0.25844 0.50643 0.47198 1.13234 0.85943 0.92842 0.95754 1.16417 1.02459 1.23763 0.46718 0.31961 0.50503 1.13236 0.85943 0.94837 0.91226 1.22482 1.18585 1.02483 0.41432 0.37445 0.31157 1.13272 0.85902 0.96596 1.01805 1.17678 1.18985 0.94228 0.47686 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C H H H H H H H H H H H H H H H H H 1.166696 -0.533471 -0.595942 -0.388266 -0.585320 -0.602256 0.572800 -0.421484 -0.344816 0.351119 0.421547 -0.210888 -0.226754 -0.231744 -0.331526 -0.346232 -0.373853 -0.380892 -0.202906 -0.197875 -0.193662 -0.191267 -0.249195 -0.244803 0.307311 0.231396 0.256924 0.382514 0.232387 0.231358 0.233661 0.292231 0.280668 0.258544 0.252747 0.228768 0.231057 0.230025 0.231054 0.229128 0.231217 0.00000 4.33992608e-01 1.07111106e-01 8.85831280e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1031 0.2722 0.0023 1.1362 -129.1709 -129.8103 -147.3626 -1.7517 -2.3741 -5.1187 6.2770 5.6376 -11.9147 -1.7517 -2.3741 -5.1187 -25.6139 -31.7764 -18.8797 59.7316 23.7403 -20.1042 -5.3939 -48.0566 -36.4037 -17.0531 -5705.4412 -4894.1712 -1090.6105 -250.6625 -0.0449 -489.3258 -104.7617 80.7382 49.6784 -2032.7801 -1151.5961 -1085.0506 -14.3054 -94.7351 -173.5463 0 -1374.9332808 3.468E-9 1.038E-5 4.6668243,4.1914372,-8.8582615,-1.3023213,-1.7650605,-3.8055928 C01 [X(C19H17O4P1)] 0.4339926 0.1071111 0.0008858 @ 0.000005311 -0.000026879 -0.000023482 -0.000011094 -0.000008661 -0.000022768 -0.000012836 0.000042102 -0.000029101 -0.000006968 0.000013860 -0.000027536 -0.000002549 0.000002183 0.000051087 0.000020187 0.000008120 0.000034256 0.000007473 -0.000011167 -0.000001449 0.000004914 0.000005359 0.000000595 -0.000002132 0.000005811 -0.000006244 0.000024637 -0.000010487 0.000022785 0.000004967 -0.000017202 0.000015075 -0.000009575 0.000006170 -0.000001016 -0.000002102 0.000003571 -0.000002061 0.000004628 -0.000005989 0.000001985 -0.000005686 0.000007718 -0.000000588 0.000006890 0.000000329 0.000008655 -0.000003321 -0.000007008 -0.000003117 -0.000005810 0.000002483 -0.000006288 0.000000566 0.000003314 -0.000005235 -0.000001985 0.000003954 -0.000003928 0.000002296 0.000005360 0.000004261 -0.000002721 -0.000005767 -0.000001049 -0.000004705 -0.000002484 -0.000002507 0.000000201 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AuxInfo=1/0/N:14,23,24,12,13,19,21,20,22,8,9,15,17,16,18,7,10,11,6,4,5,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.4/rA:41P4OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s6;s7;s7;s2;s3;s8;s9;s12s13;s10;s11;s10;s11;s15;s16;s17;s18;s19s21;s20s22;s6;s8;s9;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000277714 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H17O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.1746609999998 0 1 AuxInfo=1/0/N:14,23,24,12,13,19,21,20,22,8,9,15,17,16,18,7,10,11,6,4,5,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.4/rA:41P4OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s6;s7;s7;s2;s3;s8;s9;s12s13;s10;s11;s10;s11;s15;s16;s17;s18;s19s21;s20s22;s6;s8;s9;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23692.inp" -scrdir="/scratch/" chk=000277714-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 000277714 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 31 16 16 16 16 12 12 12 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000328 0.000064 0.105730 0.027016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.648889e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2105.8163852090 282 656 282 89 89 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 41 41 41 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 0 323.1746609999998 AuxInfo=1/0/N:14,23,24,12,13,19,21,20,22,8,9,15,17,16,18,7,10,11,6,4,5,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.4/rA:41P4OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s6;s7;s7;s2;s3;s8;s9;s12s13;s10;s11;s10;s11;s15;s16;s17;s18;s19s21;s20s22;s6;s8;s9;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.754777 0.000000 1.758804 2.643853 0.000000 2.763148 3.265834 2.807525 0.000000 1.592317 2.838368 2.857419 4.210648 0.000000 1.944802 2.976208 2.727348 1.444019 3.077061 0.000000 2.850356 4.301719 3.392925 2.510766 3.415713 1.518263 0.000000 3.856699 5.223891 4.722372 3.620835 4.057579 2.534452 1.415837 0.000000 3.433366 5.011774 3.303370 3.100103 3.917090 2.558126 1.418999 2.448046 0.000000 2.825191 1.425695 4.007522 4.425890 3.362549 3.969685 5.259876 5.919138 6.150802 0.000000 2.808823 3.332589 1.426984 4.174212 3.444235 4.135022 4.703530 6.001942 4.405189 4.543672 0.000000 5.023430 6.524752 5.696726 4.811167 4.991795 3.837797 2.454114 1.412570 2.827605 7.240821 6.868533 0.000000 4.704605 6.354306 4.588011 4.428618 4.877941 3.850077 2.452019 2.822970 1.410418 7.429723 5.527416 2.446827 0.000000 5.375665 7.011402 5.644245 5.139947 5.349648 4.353214 2.835448 2.447315 2.449915 7.909661 6.669114 1.413116 1.415138 0.000000 3.327599 2.497068 4.672876 5.467730 3.163783 4.712982 5.754638 6.240756 6.629250 1.414322 5.030079 7.448881 7.776286 8.142644 0.000000 3.369336 4.124212 2.469968 5.261251 3.332000 4.906688 5.205821 6.359273 4.811425 5.106592 1.413018 7.059443 5.705315 6.777054 5.214119 0.000000 3.986965 2.397176 5.015223 4.889938 4.722997 4.717981 6.135038 6.738605 7.113993 1.412764 5.589889 8.121348 8.433285 8.880690 2.467699 6.324622 0.000000 3.897582 3.923055 2.422422 4.710418 4.742584 5.041601 5.770640 7.130355 5.443777 5.103699 1.410268 8.041253 6.591090 7.810313 5.774649 2.467320 5.898648 0.000000 4.710643 3.762093 6.075512 6.680257 4.455529 5.938721 6.980488 7.306932 7.945921 2.429743 6.388798 8.503528 9.057570 9.311125 1.413880 6.521570 2.827874 7.045818 0.000000 4.719402 5.225965 3.745808 6.550743 4.599111 6.295949 6.600734 7.753122 6.112651 6.088355 2.429326 8.394142 6.908529 8.019522 6.106642 1.413271 7.243912 2.832256 7.299437 0.000000 5.197138 3.700169 6.340870 6.225643 5.664344 5.949278 7.301183 7.741394 8.355830 2.434872 6.832326 9.101604 9.627686 9.964102 2.840065 7.429410 1.411948 7.142908 2.445673 8.261916 0.000000 5.110881 5.077200 3.716406 6.121062 5.700939 6.402027 7.050409 8.391714 6.614922 6.094795 2.430697 9.226874 7.646358 8.899559 6.597367 2.837757 6.887291 1.412854 7.777942 2.448246 8.017370 0.000000 5.496736 4.235925 6.794422 7.012190 5.559933 6.476685 7.675026 7.997619 8.726778 2.813587 7.180302 9.276978 9.911060 10.161822 2.459955 7.520477 2.452555 7.651476 1.413904 8.292965 1.415145 8.421529 0.000000 5.449583 5.635739 4.233521 6.918627 5.645606 6.938433 7.409444 8.667352 6.905015 6.532868 2.808288 9.386890 7.789575 8.996489 6.747061 2.456240 7.502693 2.453105 7.895453 1.414463 8.538745 1.414915 8.720820 0.000000 2.472343 3.078876 3.638912 2.041873 3.424875 1.102082 2.170795 2.616079 3.466770 3.721155 5.000276 4.025594 4.620505 4.845838 4.453970 5.741252 4.285546 5.870608 5.510755 7.121819 5.385828 7.228070 5.919714 7.773031 0.000000 4.046625 5.150731 5.206591 3.858713 4.235840 2.732816 2.179739 1.096827 3.442722 5.615341 6.517578 2.176994 3.919793 3.439934 5.909360 6.916726 6.304608 7.618979 6.826477 8.322570 7.178651 8.910949 7.415324 9.223921 2.348457 0.000000 3.291009 4.757396 2.613277 2.959455 3.976329 2.776480 2.185700 3.443846 1.096395 6.036224 3.585996 3.923769 2.173709 3.440924 6.608216 4.117197 6.998167 4.506049 7.985135 5.351276 8.310975 5.649763 8.749223 6.011198 3.840423 4.351984 0.000000 2.821505 3.438685 2.242795 0.993903 4.270423 2.005730 2.792749 4.099197 2.921854 4.765071 3.508566 5.146329 4.264704 5.215078 5.779981 4.663714 5.337515 3.953974 7.075069 5.886356 6.724889 5.345339 7.488377 6.173727 2.870617 4.535792 2.441177 0.000000 5.892153 7.321023 6.713997 5.716092 5.735766 4.709538 3.444514 2.176201 3.922937 7.895455 7.887603 1.095336 3.440982 2.179504 8.012884 8.028272 8.726391 9.083455 8.950094 9.357452 9.597991 10.268508 9.702304 10.394975 4.701351 2.503367 5.019078 6.141911 0.000000 5.404849 7.050865 4.982913 5.141045 5.557643 4.729419 3.443275 3.918423 2.173515 8.202199 5.716765 3.439809 1.095465 2.179905 8.547492 5.807573 9.238725 6.695112 9.868418 6.866537 10.471608 7.620324 10.759244 7.700644 5.591451 5.015249 2.498283 4.797537 4.347029 0.000000 6.421019 8.081449 6.634841 6.204536 6.282881 5.448701 3.930985 3.440572 3.442037 8.963999 7.577261 2.179459 2.181246 1.095537 9.134190 7.583121 9.955116 8.717974 10.279957 8.753634 11.016222 9.741418 11.167433 9.761864 5.919676 4.345062 4.344152 6.244630 2.512291 2.511978 0.000000 3.026710 2.756949 4.353122 5.536305 2.400946 4.618847 5.434133 5.922168 6.176508 2.181344 4.610840 7.010655 7.226336 7.601004 1.093857 4.540015 3.455060 5.541848 2.191014 5.438428 3.933864 6.301236 3.456301 6.258425 4.530058 5.722471 6.167640 5.745627 7.593788 7.943961 8.543782 0.000000 3.137426 4.218201 2.708677 5.292661 2.659922 4.656335 4.745870 5.744488 4.401855 5.095724 2.178264 6.352532 5.171174 6.104154 5.007639 1.094244 6.422670 3.452640 6.307361 2.191956 7.470035 3.931882 7.426795 3.454809 5.442856 6.305887 3.920392 4.821999 7.263728 5.343287 6.874356 4.179723 0.000000 4.183060 2.574938 4.957236 4.464592 5.222029 4.610205 6.106994 6.802574 7.044500 2.167014 5.611796 8.208423 8.407424 8.923808 3.446951 6.551997 1.094105 5.745680 3.921635 7.486166 2.195457 6.805756 3.455002 7.605662 4.220006 6.412149 6.863625 4.912912 8.860408 9.188253 10.015020 4.341199 6.761231 0.000000 4.062562 3.850965 2.622478 4.272717 5.198058 4.892789 5.774386 7.154648 5.544015 5.076122 2.169053 8.145123 6.772635 7.982507 5.979900 3.448558 5.649622 1.094113 7.218753 3.926013 6.946404 2.194512 7.644812 3.454323 5.668715 7.588394 4.608427 3.524779 9.187751 6.933090 8.930662 5.924982 4.340524 5.301244 0.000000 5.376009 4.657732 6.762819 7.544682 4.813573 6.676664 7.568557 7.793732 8.499648 3.421847 6.985138 8.889384 9.513861 9.693961 2.169163 6.911943 3.923582 7.724500 1.095712 7.606451 3.439977 8.356284 2.179481 8.303497 6.268394 7.315726 8.587495 7.917095 9.267398 10.309454 10.604688 2.514003 6.593588 5.017293 8.012971 0.000000 5.412074 6.015861 4.634922 7.430813 4.990754 7.030075 7.199402 8.244953 6.682595 6.751742 3.422446 8.774672 7.327670 8.360427 6.562452 2.171013 7.972532 3.927722 7.676221 1.095473 8.897284 3.442034 8.772553 2.180467 7.828199 8.824771 6.013858 6.804470 9.685101 7.236585 9.009737 5.778567 2.519257 8.318907 5.021421 7.835073 0.000000 6.119618 4.566849 7.180801 6.815987 6.701027 6.691290 8.086701 8.505149 9.169893 3.427074 7.693410 9.884793 10.460031 10.784801 3.935649 8.382516 2.171247 7.879400 3.440998 9.190246 1.095596 8.747518 2.182616 9.365626 6.070357 7.890831 9.118448 7.352025 10.354728 11.316010 11.844639 5.029430 8.481235 2.527460 7.570627 4.349109 9.866346 0.000000 6.009512 5.783346 4.592140 6.747954 6.712349 7.197483 7.920327 9.289112 7.484433 6.759949 3.423773 10.151887 8.531193 9.816013 7.355972 3.933193 7.387444 2.172690 8.467738 3.442364 8.488054 1.095439 8.985027 2.181542 7.998277 9.791655 6.481110 5.958268 11.205449 8.472449 10.660259 7.166607 5.027299 7.203915 2.526702 9.089106 4.349528 9.120843 0.000000 6.568718 5.330811 7.884175 8.060829 6.543656 7.511973 8.680643 8.916905 9.765187 3.908806 8.237798 10.170713 10.920711 11.108177 3.450335 8.525751 3.444560 8.687176 2.180786 9.239871 2.181707 9.398718 1.095221 9.659422 6.898158 8.270983 9.820656 8.564660 10.526296 11.786261 12.093974 4.360850 8.413457 4.364009 8.685576 2.512856 9.665676 2.516991 9.931480 0.000000 6.517669 6.640555 5.328531 8.000940 6.629758 8.032673 8.482644 9.728528 7.935749 7.453441 3.903493 10.409089 8.757519 9.971150 7.595537 3.447033 8.386991 3.444485 8.661253 2.180395 9.350217 2.180387 9.481234 1.095205 8.860545 10.294154 7.034351 7.242413 11.410676 8.599257 10.692648 7.101666 4.360562 8.509270 4.361983 9.005288 2.512976 10.155225 2.513846 10.369038 0.000000 C19H17O4P 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 0 323.1746609999998 AuxInfo=1/0/N:14,23,24,12,13,19,21,20,22,8,9,15,17,16,18,7,10,11,6,4,5,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.4/rA:41P4OOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;s1s4;s6;s7;s7;s2;s3;s8;s9;s12s13;s10;s11;s10;s11;s15;s16;s17;s18;s19s21;s20s22;s6;s8;s9;s4;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2290991 0.1730415 0.1153090 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= 16653 NPrTT= 84809 LenC2= 14101 LenP2D= 42884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.74D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 263 263 263 264 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1374.35387044689 -1373.83393729921 0.519933147681 -1374.38928224218 -0.555344942966 -1373.68084652997 0.708435712207 -1374.91789476480 -1.237048234831 -1374.91892513056 -0.001030365755 -1374.93237983118 -0.013454700620 -1374.93305601708 -0.000676185906 -1374.93312826224 -0.000072245160 -1374.93314407854 -0.000015816297 -1374.93325465839 -0.000110579846 -1374.93324074065 0.000013917733 -1374.93326130895 -0.000020568296 -1374.93326303508 -0.000001726134 -1374.93326370991 -0.000000674829 -1374.93326372125 -0.000000011341 -1374.93326372178 -0.000000000524 -1374.93326372177 0.000000000004 -1374.93326372181 -0.000000000035 -1374.93326372 19 1.368656364328e+03 -7.433261545800e+03 2.583855532541e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261052 IEndB= 261052 NGot= 402653184 MDV= 402488579 LenX= 402488579 LenY= 402408614 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652488 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= 740000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 4.42D+02 7.83D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.50D+02 2.13D+00. 123 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 6.26D-01 6.78D-02. 123 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 4.75D-04 1.20D-03. 101 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 7.49D-08 2.57D-05. 12 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 7.61D-12 2.23D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 2.84D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.03D-14 Solved reduced A of dimension 608 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.045 -8.017 255.081 18.262 5.250 200.237 428.509 -23.432 445.398 52.490 19.416 466.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6237.100S 2018-03-20T12:01:51.000+01:00 -76.50004 -18.81085 -18.80390 -18.78873 -18.75815 -9.99908 -9.97603 -9.97160 -9.93445 -9.92206 -9.92020 -9.91983 -9.91934 -9.91918 -9.91579 -9.91492 -9.91469 -9.91251 -9.91174 -9.91057 -9.90944 -9.90818 -9.90562 -9.90532 -6.47053 -4.68779 -4.68752 -4.68428 -0.98544 -0.96079 -0.95219 -0.89166 -0.79295 -0.78138 -0.77480 -0.71887 -0.68929 -0.68760 -0.68494 -0.67913 -0.67210 -0.64540 -0.59761 -0.56373 -0.56009 -0.55585 -0.54910 -0.54553 -0.52193 -0.49597 -0.48674 -0.47171 -0.45384 -0.44727 -0.43573 -0.43232 -0.42478 -0.41523 -0.40708 -0.39937 -0.39489 -0.39081 -0.38943 -0.38386 -0.38279 -0.37806 -0.37307 -0.36117 -0.34353 -0.33335 -0.32898 -0.32738 -0.32160 -0.31800 -0.31511 -0.31273 -0.31010 -0.30546 -0.29158 -0.28405 -0.26725 -0.24949 -0.24001 -0.23843 -0.23518 -0.23266 -0.22829 -0.21940 -0.20806 -0.07581 -0.05242 -0.04865 -0.04431 -0.04190 -0.03636 -0.03036 -0.02063 0.01535 0.04786 0.06356 0.08169 0.08756 0.09073 0.09349 0.10002 0.10186 0.11073 0.12135 0.12801 0.12992 0.13272 0.13646 0.14030 0.14215 0.14515 0.14863 0.15553 0.15804 0.16099 0.16401 0.17382 0.17999 0.19069 0.20895 0.21702 0.21938 0.22182 0.22218 0.23368 0.25619 0.26283 0.26462 0.26744 0.26863 0.27235 0.27446 0.27793 0.28305 0.29075 0.30282 0.30913 0.31059 0.31753 0.32447 0.32940 0.33611 0.33744 0.34299 0.34701 0.35026 0.35421 0.35721 0.36092 0.36435 0.36568 0.37460 0.37693 0.37897 0.38712 0.38970 0.39151 0.39545 0.39626 0.40042 0.40501 0.40936 0.41250 0.41503 0.41947 0.42307 0.42558 0.43187 0.43975 0.44998 0.45662 0.46552 0.47168 0.47479 0.48015 0.48266 0.48488 0.50490 0.51889 0.55931 0.57459 0.57992 0.58952 0.59660 0.60397 0.60899 0.61261 0.61660 0.62245 0.62865 0.63336 0.64240 0.64665 0.65275 0.66045 0.67173 0.68245 0.69040 0.70352 0.70740 0.72009 0.72388 0.76193 0.78188 0.79869 0.82247 0.83049 0.84898 0.86643 0.88408 0.89787 0.90251 0.90576 0.91172 0.92280 0.92540 0.93688 0.95120 0.95694 0.95978 0.97101 0.98917 1.00011 1.02377 1.03413 1.04945 1.05415 1.06291 1.10605 1.10986 1.11314 1.11545 1.16110 1.17220 1.18054 1.19398 1.23568 1.25465 1.27367 1.31149 1.31614 1.32642 1.36092 1.46237 1.47383 1.48541 1.57156 1.64051 1.69601 1.76100 4.70361 4.75716 4.78897 6.31375 22.26264 22.26705 22.29231 22.51089 22.51368 22.52150 22.54259 22.55034 22.55477 22.59381 22.62220 22.62695 22.64217 22.65812 22.66552 22.67000 22.76075 22.76410 22.76703 41.47695 41.49898 41.52196 41.55278 166.68732 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 P O O O O C C C 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 1.166563 -0.533347 -0.595991 -0.388290 -0.585135 -0.602218 0.572776 -0.421432 -0.344945 0.350888 0.421185 -0.210915 -0.226722 -0.231750 -0.331423 -0.346249 -0.373778 -0.380642 -0.202899 -0.197791 -0.193618 -0.191316 -0.249213 -0.244779 0.307290 0.231364 0.257023 0.382512 0.232408 0.231352 0.233666 0.292273 0.280697 0.258535 0.252694 0.228759 0.231047 0.229998 0.231075 0.229118 0.231228 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 22 23 24 P O O O O C C C C C C C C C C C C C C C C C C C 1.166563 -0.533347 -0.595991 -0.005777 -0.585135 -0.294929 0.572776 -0.190068 -0.087922 0.350888 0.421185 0.021493 0.004630 0.001916 -0.039150 -0.065552 -0.115242 -0.127948 0.025860 0.033256 0.036381 0.039759 -0.020095 -0.013551 0.00000 -4.26606739e-01 1.34253813e-01 1.27079586e-02 2.70044999e+02 -8.01749224e+00 2.55080974e+02 1.82624476e+01 5.24967258e+00 2.00237404e+02 -8.7238 -4.1029 -0.0015 -0.0015 -0.0014 6.0314 10.3785 13.3052 18.9008 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0745 12.3062 18.1266 22.8368 28.8677 29.5998 64.3742 73.9697 114.6698 121.5537 138.9159 170.2384 187.0541 208.1085 228.4425 231.6678 258.2885 307.9780 321.7523 357.1580 375.9108 400.4685 409.6102 410.4799 418.1626 447.1824 475.4404 481.7356 518.8366 535.2433 550.7093 595.3901 606.4980 611.4442 611.9016 627.4009 659.7270 690.7568 692.9441 695.8719 700.8912 762.7495 767.8035 777.6712 805.3042 824.9967 832.4782 835.6235 838.4483 849.1668 913.3920 914.7348 925.0054 968.7699 970.4822 975.7024 979.9069 985.5262 986.6431 989.7444 990.2338 991.3977 999.3925 1020.1999 1020.8939 1029.2017 1032.4141 1075.3114 1077.2692 1084.7501 1155.7113 1163.2062 1169.8721 1171.8418 1175.4028 1183.3171 1189.6445 1193.9649 1200.1211 1215.8694 1250.5068 1308.8048 1311.3093 1330.8356 1379.6107 1380.3219 1381.1760 1392.5084 1439.8034 1440.4789 1444.0032 1468.6319 1471.5450 1482.7302 1591.6003 1594.9104 1595.5299 1601.1908 1602.3337 1612.3530 3073.4215 3123.8574 3128.9086 3130.6418 3132.4798 3139.8394 3141.0583 3143.2389 3152.6349 3158.9627 3159.2181 3168.2569 3170.4595 3170.8936 3176.3738 3177.0278 3525.9128 5.1346 4.3659 4.9008 4.3523 4.5022 4.6211 6.0622 6.7719 6.7198 6.5652 7.0173 5.2415 5.3500 5.2021 5.4236 6.1140 6.2438 7.0286 5.2023 5.9183 1.6639 3.0859 2.8786 2.9314 4.0073 4.9414 4.6503 4.1924 4.1125 5.0192 4.8592 5.8938 6.5542 6.3311 6.3637 6.2885 8.9842 2.1813 2.3425 4.6567 1.6480 1.5385 1.6026 2.2727 4.2523 6.6772 2.3259 1.6961 1.3902 1.2526 1.4259 1.4241 1.4482 1.3780 1.3732 1.4729 4.9594 4.3891 3.8107 1.4253 5.1710 1.5256 1.3694 2.1402 2.1919 2.3749 8.4002 1.5264 1.5400 1.5989 2.3716 1.5190 1.1277 1.1477 1.0611 1.3279 1.5267 1.2076 1.9624 1.2602 1.5750 1.3238 1.3257 1.2786 7.2289 3.3163 2.9518 2.3340 2.2359 2.2693 2.1275 2.1935 2.2350 2.2385 6.3245 6.2480 6.0866 6.4830 6.4112 5.9793 1.0862 1.0873 1.0870 1.0851 1.0852 1.0915 1.0900 1.0898 1.0962 1.0944 1.0941 1.1016 1.0962 1.0957 1.0999 1.1004 1.0655 0.0002 0.0004 0.0009 0.0013 0.0022 0.0024 0.0148 0.0218 0.0521 0.0572 0.0798 0.0895 0.1103 0.1327 0.1668 0.1933 0.2454 0.3928 0.3173 0.4448 0.1385 0.2916 0.2846 0.2910 0.4129 0.5822 0.6193 0.5732 0.6523 0.8472 0.8683 1.2310 1.4205 1.3946 1.4039 1.4584 2.3039 0.6132 0.6627 1.3286 0.4770 0.5274 0.5566 0.8098 1.6248 2.6776 0.9497 0.6978 0.5758 0.5321 0.7009 0.7021 0.7301 0.7620 0.7620 0.8262 2.8058 2.5116 2.1856 0.8226 2.9875 0.8834 0.8058 1.3124 1.3460 1.4822 5.2753 1.0399 1.0530 1.1085 1.8664 1.2110 0.9094 0.9286 0.8638 1.0955 1.2731 1.0142 1.6653 1.0977 1.4511 1.3360 1.3431 1.3342 8.1066 3.7228 3.3177 2.6665 2.7309 2.7744 2.6137 2.7875 2.8514 2.8995 9.4395 9.3640 9.1293 9.7930 9.6982 9.1584 6.0452 6.2517 6.2698 6.2657 6.2737 6.3399 6.3360 6.3436 6.4191 6.4343 6.4337 6.5151 6.4920 6.4911 6.5385 6.5442 7.8044 0.0873 0.4805 0.3210 0.3048 1.3172 0.4244 1.6983 1.6920 2.3161 6.4125 2.2301 1.1650 8.3838 7.8040 6.6343 12.4914 10.0032 7.6413 6.5695 24.0231 172.6806 13.0963 1.2679 0.1507 44.0511 129.2711 41.3780 28.5640 32.8268 9.4042 18.5721 76.6874 11.5234 1.6194 1.0762 18.0825 87.5190 19.8298 28.0055 66.6923 77.8729 77.8370 103.6263 47.2373 36.2690 302.6924 68.8681 43.3694 16.3775 2.2459 6.0310 13.6305 4.6494 0.2899 0.5032 2.9471 73.7498 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