Gaussian 09 GINC-KIMIK2032 CBGUSER 000242986 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 429.6031609999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,25,17,9,10,26,24,16,11,3,2,1,7,8,6,5,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.4,26.1/rA:40ClClClS1P4ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s7;s8;s6;s9;s10;s9;s10;s1s11;s11;s12;s13;s14;s15;s18s20;s19s21;s2s17;s16;s3s24s25;s7;s8;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7228.inp" -scrdir="/scratch/" chk=000242986.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242986 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 35 35 35 32 31 16 14 14 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 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 1 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 16 24 26 5 6 7 8 11 9 27 10 28 12 14 13 15 16 17 18 29 19 30 20 31 21 32 25 24 33 22 34 23 35 22 36 23 37 38 39 26 26 40 1.7058 1.7123 1.7102 1.885 1.6877 1.7594 1.7288 1.3767 1.4415 1.0412 1.4339 1.0329 1.4092 1.4067 1.41 1.4058 1.4132 1.4008 1.3957 1.0868 1.3952 1.0863 1.3964 1.0927 1.397 1.0909 1.3947 1.3967 1.0956 1.3982 1.09 1.3985 1.0899 1.3985 1.0908 1.3982 1.0907 1.0876 1.0874 1.4012 1.3996 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 5 5 5 9 5 5 10 7 7 12 8 8 13 6 6 16 9 9 18 10 10 19 9 9 20 10 10 21 1 1 11 11 11 24 12 12 22 13 13 23 14 14 22 15 15 23 18 18 20 19 19 21 2 2 17 16 16 26 3 3 24 5 5 5 5 5 5 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 25 25 25 26 26 26 6 7 8 7 8 8 11 9 27 27 10 28 28 12 14 14 13 15 15 16 17 17 18 29 29 19 30 30 20 31 31 21 32 32 11 25 25 24 33 33 22 34 34 23 35 35 22 36 36 23 37 37 20 38 38 21 39 39 17 26 26 26 40 40 24 25 25 106.7899 118.7355 119.6103 103.984 105.4213 100.6486 119.9293 117.4795 116.0914 112.2054 123.1573 121.2037 115.3063 118.43 121.122 120.3078 117.4285 121.9961 120.5377 115.9524 123.1362 120.6892 119.5208 120.7612 119.7172 119.3668 120.7328 119.8988 119.178 121.723 119.0988 118.9987 122.0451 118.9549 119.67 119.9958 120.3301 118.4305 121.2814 120.2738 120.4653 119.5888 119.9451 120.4866 119.5904 119.9225 120.832 119.3044 119.8636 120.875 119.2472 119.877 119.6943 120.1712 120.134 119.7225 120.1494 120.1281 119.2805 119.6858 121.0336 118.9642 120.5499 120.4858 119.9891 119.4663 120.5443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 8 4 4 6 6 8 8 4 4 6 6 7 7 5 5 5 5 27 27 5 5 28 28 7 7 14 14 7 7 12 12 8 8 15 15 8 8 13 13 6 6 17 17 6 6 16 16 9 9 29 29 10 10 30 30 9 9 31 31 10 10 32 32 1 1 11 11 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 2 2 17 17 16 16 40 40 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 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 14 14 14 14 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 24 24 24 24 25 25 25 25 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 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 25 25 25 25 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 11 11 11 9 27 9 27 9 27 10 28 10 28 10 28 16 17 12 14 12 14 13 15 13 15 18 29 18 29 20 31 20 31 19 30 19 30 21 32 21 32 1 25 1 25 24 33 24 33 22 34 22 34 23 35 23 35 22 36 22 36 23 37 23 37 26 40 26 40 2 26 2 26 20 38 20 38 21 39 21 39 18 38 18 38 19 39 19 39 3 25 3 25 3 24 3 24 -163.0391 70.6156 -34.8248 -50.0392 86.766 68.3876 -154.8072 177.3933 -45.8015 19.9144 -153.1486 -100.1802 86.7568 151.9452 -21.1178 120.5739 -64.8181 134.698 -49.5934 -3.6986 172.0101 -143.7161 38.5068 29.7223 -148.0549 175.4953 -4.833 -0.2494 179.4223 -175.7728 4.4307 -0.1442 -179.9407 -178.5577 1.9042 -0.7464 179.7155 179.0493 -0.5375 1.34 -178.2467 -3.9582 175.2984 -178.7081 0.5485 -175.3059 3.3207 -0.9446 177.682 0.3705 -179.9545 -179.3047 0.3704 -0.1916 -179.9252 179.3504 -0.3832 0.4238 -179.6173 -179.7743 0.1846 -1.0139 179.2944 178.5857 -1.1059 179.5513 -0.5627 0.2972 -179.8168 -179.6148 0.513 1.7443 -178.1279 -0.0964 179.6433 -179.7703 -0.0306 0.5178 -179.5012 -179.7495 0.2315 -0.3066 179.9536 179.7347 -0.005 0.0945 -179.8865 179.7842 -0.1968 0.2624 -179.5458 -179.8659 0.3259 179.4609 -0.7299 -0.4252 179.384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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 40 40 40 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= 20910 NPrTT= 102058 LenC2= 16820 LenP2D= 49090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.45D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00306 0.00747 0.01333 0.01339 0.01536 0.01787 0.01883 0.01959 0.02000 0.02020 0.02031 0.02049 0.02054 0.02064 0.02079 0.02087 0.02093 0.02098 0.02107 0.02109 0.02113 0.02115 0.02119 0.02121 0.02123 0.02125 0.02127 0.02129 0.02132 0.02134 0.02150 0.02307 0.02353 0.02864 0.07760 0.11127 0.11835 0.14782 0.15480 0.15907 0.15995 0.15996 0.15997 0.15999 0.16000 0.16000 0.16003 0.16005 0.16011 0.16028 0.16041 0.17757 0.18734 0.20678 0.21638 0.21987 0.22000 0.22011 0.22031 0.22594 0.23296 0.23562 0.23696 0.23959 0.24733 0.24908 0.24990 0.25142 0.25541 0.26128 0.27119 0.28206 0.30108 0.32893 0.33440 0.34252 0.34352 0.34465 0.34562 0.34723 0.34736 0.34791 0.34819 0.34841 0.35087 0.35101 0.35135 0.35236 0.35612 0.37800 0.40433 0.40718 0.41168 0.41230 0.41433 0.41447 0.41759 0.41989 0.42400 0.43054 0.44845 0.45041 0.45288 0.45347 0.45705 0.45886 0.45969 0.46095 0.46249 0.46333 0.46436 0.48706 0.52713 RFO step: Lambda=-1.60941819D-07. 1 2 3 0.00193174 0.00000181 0.00000000 0.00000116 0.00000018 0.00000018 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 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 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 3.41087 3.41810 3.41418 3.86523 3.43208 3.31378 3.27866 2.64824 2.69779 1.93698 2.70354 1.93751 2.68457 2.68349 2.68340 2.67775 2.68223 2.67650 2.66451 2.07415 2.66502 2.07378 2.66753 2.06742 2.66726 2.06624 2.65865 2.65998 2.06504 2.67235 2.07034 2.67200 2.07041 2.67079 2.07023 2.67099 2.07014 2.06866 2.06900 2.66825 2.66548 2.06505 1.86347 2.10881 2.11592 1.78822 1.87421 1.67852 2.12555 2.20734 1.98943 2.00704 2.26168 2.00091 2.01433 2.06139 2.13255 2.08918 2.05020 2.14127 2.09166 2.09047 2.11548 2.07532 2.09632 2.09389 2.09297 2.09570 2.09334 2.09413 2.08506 2.10480 2.09331 2.08469 2.10219 2.09630 2.09320 2.07864 2.11129 2.09837 2.08390 2.10053 2.10245 2.08315 2.09758 2.10055 2.08433 2.09827 2.11307 2.07606 2.09406 2.11210 2.07669 2.09431 2.08025 2.10094 2.10199 2.08146 2.10027 2.10145 2.06846 2.11501 2.09969 2.08669 2.10097 2.09551 2.12155 2.06668 2.09494 -2.88480 1.16563 -0.59077 -1.02021 1.67962 1.04658 -2.53677 2.95544 -0.62792 0.45520 -2.81353 -1.69011 1.32435 2.75800 -0.51073 1.91040 -1.29845 2.88242 -0.27203 0.18640 -2.96805 -2.86703 0.28608 0.40250 -2.72758 3.11971 -0.01911 -0.00936 3.13501 -3.12514 0.02124 0.00340 -3.13341 -3.12803 0.01930 0.00240 -3.13347 -3.13877 0.00753 0.01460 -3.12228 -0.05705 3.07370 -3.13294 -0.00218 -3.08104 0.03083 -0.00612 3.10575 0.00844 -3.13844 -3.13593 0.00038 -0.01624 3.13486 3.11962 -0.01246 0.00356 -3.13664 3.14040 0.00020 -0.01813 3.13731 3.11878 -0.00897 3.14081 -0.00401 0.00997 -3.13485 3.13925 0.00661 0.02767 -3.10497 -0.00151 3.13670 -3.13777 0.00044 0.01283 -3.13319 -3.13835 -0.00119 -0.00452 3.14046 3.13566 -0.00255 0.00445 -3.13271 3.13206 -0.00510 0.00824 -3.13115 3.14064 0.00125 3.13426 -0.00947 -0.00412 3.13534 0.00002 0.00007 0.00008 -0.00016 0.00013 0.00001 0.00004 -0.00001 -0.00006 -0.00001 -0.00004 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00002 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 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00004 -0.00004 0.00008 -0.00017 0.00006 0.00010 -0.00004 -0.00003 0.00007 -0.00056 -0.00049 -0.00053 0.00076 0.00114 0.00067 0.00105 0.00057 0.00095 -0.00041 -0.00039 -0.00029 -0.00027 -0.00033 -0.00030 -0.00046 -0.00058 -0.00119 -0.00086 -0.00154 -0.00122 -0.00007 0.00006 -0.00009 0.00005 0.00014 0.00012 -0.00018 -0.00020 -0.00030 -0.00031 0.00003 0.00002 -0.00017 -0.00006 -0.00030 -0.00019 0.00012 0.00012 0.00026 0.00026 0.00004 -0.00003 0.00016 0.00009 -0.00003 -0.00012 -0.00015 -0.00023 0.00022 0.00005 0.00024 0.00007 0.00014 0.00010 0.00002 -0.00001 0.00008 0.00001 0.00008 0.00002 -0.00005 -0.00001 -0.00005 -0.00001 -0.00006 -0.00004 0.00001 0.00003 -0.00003 0.00010 0.00006 0.00019 -0.00011 -0.00012 0.00006 0.00005 0.00007 -0.00012 0.00010 -0.00008 -0.00004 -0.00002 0.00003 0.00004 -0.00011 0.00008 -0.00015 0.00004 0.00019 0.00014 0.00006 0.00000 -0.00011 -0.00006 -0.00013 -0.00008 -0.00012 0.00013 0.00018 -0.00063 0.00121 -0.00012 0.00018 0.00001 -0.00028 -0.00006 -0.00005 0.00001 0.00002 0.00007 0.00006 0.00000 0.00004 0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00004 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00002 0.00014 0.00002 0.00010 -0.00001 -0.00026 -0.00006 -0.00066 0.00015 0.00027 0.00038 0.00029 -0.00017 -0.00024 0.00021 -0.00020 -0.00001 -0.00014 0.00021 -0.00007 0.00009 -0.00009 0.00000 -0.00002 -0.00004 0.00006 0.00004 -0.00006 0.00002 0.00002 -0.00008 0.00006 0.00004 0.00005 -0.00009 0.00005 0.00001 -0.00006 0.00002 0.00010 -0.00012 0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00003 0.00005 0.00005 -0.00003 -0.00002 0.00006 0.00000 -0.00006 0.00004 -0.00003 -0.00001 -0.00075 -0.00084 -0.00070 0.00124 0.00345 0.00143 0.00364 0.00115 0.00336 0.00001 -0.00127 -0.00002 -0.00130 0.00006 -0.00122 -0.00130 -0.00120 -0.00153 -0.00143 -0.00374 -0.00363 -0.00101 -0.00107 0.00028 0.00021 -0.00003 -0.00018 -0.00013 -0.00028 -0.00018 -0.00024 -0.00007 -0.00013 -0.00004 0.00004 0.00002 0.00010 0.00009 0.00007 0.00003 0.00001 0.00007 -0.00001 -0.00002 -0.00011 -0.00006 -0.00010 0.00004 0.00000 0.00022 0.00009 0.00037 0.00024 -0.00005 -0.00004 -0.00013 -0.00012 0.00019 0.00006 0.00025 0.00012 -0.00005 -0.00006 -0.00003 -0.00004 -0.00002 -0.00004 0.00007 0.00005 0.00015 0.00007 0.00019 0.00010 -0.00010 -0.00007 0.00003 0.00006 0.00003 -0.00002 0.00002 -0.00003 -0.00010 -0.00014 0.00003 0.00000 0.00002 0.00007 0.00003 0.00008 -0.00023 -0.00019 -0.00014 -0.00010 0.00008 0.00004 0.00010 0.00006 3.41076 3.41822 3.41436 3.86460 3.43329 3.31365 3.27885 2.64825 2.69751 1.93692 2.70348 1.93752 2.68459 2.68357 2.68345 2.67775 2.68227 2.67654 2.66450 2.07415 2.66499 2.07379 2.66752 2.06744 2.66731 2.06623 2.65868 2.66000 2.06504 2.67237 2.07034 2.67203 2.07041 2.67079 2.07023 2.67096 2.07014 2.06867 2.06900 2.66826 2.66544 2.06507 1.86361 2.10883 2.11602 1.78821 1.87395 1.67846 2.12490 2.20749 1.98970 2.00742 2.26197 2.00074 2.01408 2.06160 2.13235 2.08917 2.05006 2.14148 2.09159 2.09056 2.11539 2.07532 2.09631 2.09385 2.09303 2.09574 2.09329 2.09414 2.08508 2.10472 2.09338 2.08472 2.10224 2.09621 2.09325 2.07866 2.11123 2.09839 2.08400 2.10041 2.10246 2.08318 2.09753 2.10056 2.08434 2.09825 2.11304 2.07607 2.09408 2.11211 2.07666 2.09433 2.08027 2.10090 2.10201 2.08143 2.10024 2.10150 2.06851 2.11497 2.09967 2.08675 2.10097 2.09545 2.12159 2.06665 2.09494 -2.88555 1.16479 -0.59147 -1.01896 1.68308 1.04802 -2.53313 2.95658 -0.62456 0.45521 -2.81480 -1.69013 1.32305 2.75805 -0.51195 1.90910 -1.29965 2.88089 -0.27345 0.18267 -2.97168 -2.86804 0.28500 0.40277 -2.72737 3.11968 -0.01929 -0.00949 3.13473 -3.12532 0.02099 0.00332 -3.13355 -3.12807 0.01933 0.00242 -3.13337 -3.13868 0.00761 0.01463 -3.12227 -0.05697 3.07369 -3.13296 -0.00229 -3.08110 0.03073 -0.00609 3.10575 0.00866 -3.13836 -3.13556 0.00061 -0.01629 3.13482 3.11949 -0.01258 0.00375 -3.13658 3.14065 0.00032 -0.01817 3.13725 3.11875 -0.00901 3.14079 -0.00405 0.01003 -3.13481 3.13941 0.00668 0.02785 -3.10487 -0.00161 3.13663 -3.13774 0.00050 0.01286 -3.13321 -3.13833 -0.00121 -0.00463 3.14032 3.13569 -0.00255 0.00447 -3.13264 3.13208 -0.00503 0.00801 -3.13134 3.14049 0.00114 3.13434 -0.00943 -0.00402 3.13540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000019 0.008290 0.001932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.219390e-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 1 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 16 24 26 5 6 7 8 11 9 27 10 28 12 14 13 15 16 17 18 29 19 30 20 31 21 32 25 24 33 22 34 23 35 22 36 23 37 38 39 26 26 40 1.805 1.8088 1.8067 2.0454 1.8162 1.7536 1.735 1.4014 1.4276 1.025 1.4306 1.0253 1.4206 1.42 1.42 1.417 1.4194 1.4163 1.41 1.0976 1.4103 1.0974 1.4116 1.094 1.4115 1.0934 1.4069 1.4076 1.0928 1.4141 1.0956 1.414 1.0956 1.4133 1.0955 1.4134 1.0955 1.0947 1.0949 1.412 1.4105 1.0928 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 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 4 4 4 6 6 7 5 5 5 9 5 5 10 7 7 12 8 8 13 6 6 16 9 9 18 10 10 19 9 9 20 10 10 21 1 1 11 11 11 24 12 12 22 13 13 23 14 14 22 15 15 23 18 18 20 19 19 21 2 2 17 16 16 26 3 3 24 5 5 5 5 5 5 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 25 25 25 26 26 26 6 7 8 7 8 8 11 9 27 27 10 28 28 12 14 14 13 15 15 16 17 17 18 29 29 19 30 30 20 31 31 21 32 32 11 25 25 24 33 33 22 34 34 23 35 35 22 36 36 23 37 37 20 38 38 21 39 39 17 26 26 26 40 40 24 25 25 106.769 120.8257 121.2334 102.4577 107.3842 96.172 121.7853 126.4714 113.9862 114.9947 129.5848 114.6436 115.4125 118.1088 122.186 119.7012 117.4677 122.6859 119.8431 119.7752 121.2078 118.9071 120.1104 119.9712 119.9182 120.0748 119.9398 119.9846 119.4654 120.596 119.938 119.4437 120.4467 120.1091 119.9316 119.0976 120.968 120.228 119.3986 120.3513 120.4614 119.3557 120.1822 120.3529 119.4231 120.2218 121.0699 118.9495 119.9806 121.0145 118.9856 119.9952 119.1893 120.375 120.4353 119.2588 120.3364 120.4043 118.5138 121.1809 120.3032 119.5588 120.3769 120.064 121.5561 118.4123 120.0315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 8 4 4 6 6 8 8 4 4 6 6 7 7 5 5 5 5 27 27 5 5 28 28 7 7 14 14 7 7 12 12 8 8 15 15 8 8 13 13 6 6 17 17 6 6 16 16 9 9 29 29 10 10 30 30 9 9 31 31 10 10 32 32 1 1 11 11 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 2 2 17 17 16 16 40 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 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 14 14 14 14 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 24 24 24 24 25 25 25 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 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 25 25 25 25 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 11 11 11 9 27 9 27 9 27 10 28 10 28 10 28 16 17 12 14 12 14 13 15 13 15 18 29 18 29 20 31 20 31 19 30 19 30 21 32 21 32 1 25 1 25 24 33 24 33 22 34 22 34 23 35 23 35 22 36 22 36 23 37 23 37 26 40 26 40 2 26 2 26 20 38 20 38 21 39 21 39 18 38 18 38 19 39 19 39 3 25 3 25 3 24 3 -165.2869 66.7859 -33.8485 -58.4535 96.2353 59.9649 -145.3463 169.3342 -35.9769 26.0809 -161.2032 -96.8361 75.8797 158.0215 -29.2627 109.4578 -74.3955 165.1507 -15.5859 10.6802 -170.0565 -164.2687 16.391 23.0615 -156.2788 178.746 -1.0949 -0.5363 179.6228 -179.0574 1.2168 0.1946 -179.5312 -179.2227 1.1056 0.1372 -179.5345 -179.8381 0.4316 0.8367 -178.8936 -3.2687 176.1103 -179.504 -0.1251 -176.5304 1.7667 -0.3509 177.9461 0.4835 -179.8195 -179.6755 0.0215 -0.9307 179.6144 178.7409 -0.714 0.2038 -179.7163 179.9314 0.0114 -1.0385 179.7546 178.6927 -0.5142 179.9551 -0.2297 0.571 -179.6138 179.866 0.379 1.5853 -177.9017 -0.0865 179.7195 -179.781 0.0251 0.7353 -179.5185 -179.8141 -0.0679 -0.2593 179.9348 179.66 -0.1459 0.2547 -179.4913 179.4537 -0.2924 0.4722 -179.4015 179.9453 0.0716 179.58 -0.5424 -0.2358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97455 1.00941 1.09209 0.92287 1.79845 1.79921 1.79117 0.22724 0.22688 0.22790 0.87392 0.88617 0.78036 0.83258 0.84091 0.69508 0.74382 1.22404 0.97454 1.00951 1.09125 0.91906 1.79827 1.79919 1.79144 0.22742 0.22704 0.22795 0.86981 0.88472 0.78311 0.83967 0.83655 0.70610 0.74382 1.22404 0.97449 1.00965 1.09150 0.91707 1.80174 1.78511 1.80206 0.22712 0.22819 0.22704 0.91408 0.70560 0.91873 0.90657 0.55655 0.91282 0.74108 1.22730 0.97781 1.00885 1.07874 0.91968 1.80425 1.79400 1.79910 0.20991 0.21163 0.21085 0.77382 0.64990 0.71045 0.80022 0.45473 0.68446 0.74222 1.22733 0.95400 1.02575 0.99367 0.50028 1.82947 1.83218 1.83098 0.16586 0.16329 0.16427 0.55623 0.61275 0.59177 0.47944 0.35979 0.39012 1.13230 0.85935 0.93138 0.94707 1.28833 0.99330 1.18212 0.49547 0.20236 0.40509 1.15929 0.83096 0.80998 0.88729 0.93420 1.18356 0.95184 0.22073 0.52226 0.25496 1.15913 0.83120 0.79391 0.86491 0.95211 1.13178 1.03070 0.25000 0.43663 0.36445 1.17441 0.81405 0.76707 0.30585 0.80799 0.85641 0.90349 -0.12717 0.02117 -0.04133 1.17441 0.81412 0.76747 0.29035 0.79979 0.81071 0.95519 -0.06063 0.13101 -0.20402 1.17434 0.81393 0.77051 0.23152 0.88665 0.78563 0.89563 -0.07426 -0.03998 -0.01486 1.17432 0.81409 0.74973 0.53384 0.91984 0.83315 0.88849 0.10996 0.20537 0.21461 1.17433 0.81409 0.75096 0.52771 0.90908 0.80815 0.92279 0.13960 0.23795 0.15156 1.17431 0.81406 0.75324 0.51457 0.93528 0.82869 0.88060 0.07982 0.20012 0.13015 1.17434 0.81406 0.75640 0.50725 0.90407 0.80795 0.92532 0.07156 0.21649 0.11868 1.17430 0.81386 0.74389 0.69943 0.87098 0.91753 0.83070 0.15821 0.13705 0.08000 1.17430 0.81398 0.75042 0.50449 0.88690 0.88977 0.87135 0.21590 -0.05767 0.17066 1.17439 0.81413 0.75817 0.50260 0.92114 0.82005 0.87771 0.04407 0.19091 0.09236 1.17439 0.81415 0.75761 0.50207 0.89749 0.78461 0.93821 0.05756 0.20323 0.06984 1.17439 0.81409 0.75645 0.52325 0.91640 0.81602 0.88520 -0.00914 0.18700 0.17537 1.17439 0.81411 0.75704 0.51774 0.89462 0.78062 0.94414 0.02919 0.19694 0.11367 1.17437 0.81417 0.75447 0.51462 0.93765 0.81961 0.86963 0.14882 0.15023 0.06634 1.17437 0.81417 0.75466 0.51468 0.91460 0.79769 0.91418 0.16706 0.22916 -0.02512 1.17430 0.81388 0.74254 0.64792 0.87233 0.91431 0.83095 0.04973 0.03099 0.06282 1.17433 0.81403 0.75049 0.50165 0.87904 0.89463 0.86180 0.17367 0.03526 0.09951 1.17430 0.81393 0.74440 0.63683 0.89814 0.81487 0.90641 0.07523 -0.01662 0.10777 0.48220 0.19322 0.48120 0.17319 0.51943 0.25322 0.51955 0.24625 0.51187 0.19913 0.51248 0.21010 0.50207 0.18201 0.51841 0.25043 0.51879 0.25117 0.51794 0.24901 0.51816 0.24844 0.51893 0.24567 0.51915 0.24648 0.50690 0.21240 0.1826 -0.0245 3.2353 3.2405 -168.9988 -198.4043 -177.2551 0.6468 -1.5682 -13.3120 12.5540 -16.8516 4.2976 0.6468 -1.5682 -13.3120 -50.8314 -145.0932 56.9498 9.1227 -102.9224 1.5480 3.9140 -67.9464 10.9636 14.2264 -7217.0317 -7936.3428 -1819.8250 -64.6621 246.6211 51.2142 -208.8916 208.5530 -157.6674 -2482.7129 -1521.8149 -1545.2152 -144.9491 -10.1667 -23.1829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429.6031609999998 AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,25,17,9,10,26,24,16,11,3,2,1,7,8,6,5,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.4,26.1/rA:40ClClClS1P4ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s7;s8;s6;s9;s10;s9;s10;s1s11;s11;s12;s13;s14;s15;s18s20;s19s21;s2s17;s16;s3s24s25;s7;s8;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.424699 0.000000 5.529466 3.294003 0.000000 4.986789 7.978804 9.019439 0.000000 4.174040 6.080818 7.221856 2.045389 0.000000 3.036921 5.222478 6.038991 3.102525 1.816179 0.000000 5.521727 5.362753 7.250910 3.306740 1.753574 2.783447 0.000000 4.151206 6.108184 6.841621 3.297582 1.734994 2.862104 2.596042 0.000000 6.361422 5.357762 7.687380 3.951922 2.844163 3.374712 1.427608 3.995291 0.000000 4.191696 7.215374 7.434458 3.814966 2.867112 3.853061 3.982260 1.430649 5.380082 0.000000 2.798052 4.101055 4.639514 4.433376 2.818451 1.401386 3.367970 3.213404 3.963306 4.168492 0.000000 7.678774 5.644496 8.358477 5.158154 4.102410 4.744768 2.442798 4.980318 1.420615 6.353459 5.159940 0.000000 5.199371 7.631299 7.712681 5.130326 4.099042 5.095123 4.861858 2.436636 6.289067 1.419992 5.171215 7.061480 0.000000 6.195904 5.604625 7.803359 3.959951 3.252321 3.194825 2.492851 4.739204 1.420042 6.063348 3.923143 2.456370 7.155086 0.000000 3.840500 8.141812 8.074624 3.594699 3.324167 4.078470 4.821099 2.498842 6.115537 1.417004 4.601198 7.237782 2.454967 6.547294 0.000000 1.804957 4.619772 4.086397 5.235069 3.814389 2.440094 4.651126 3.805595 5.367415 4.342439 1.419373 6.556431 5.232001 5.300836 4.564440 0.000000 4.109816 2.771974 4.123106 5.330964 3.522011 2.454952 3.337839 3.855493 3.649887 5.007605 1.416345 4.570815 5.805336 3.748591 5.711923 2.442170 0.000000 8.668346 6.127091 9.062583 6.130443 5.285954 5.685145 3.740021 6.321911 2.452750 7.706594 6.087103 1.409997 8.459801 2.831620 8.521729 7.498687 5.388248 0.000000 5.796020 8.857914 8.572393 6.030846 5.302919 6.224493 6.219817 3.736828 7.646302 2.452005 6.307012 8.439321 1.410268 8.459320 2.831874 6.144908 7.052227 9.837756 0.000000 7.397589 6.094405 8.561468 5.165197 4.658752 4.482233 3.768875 6.133676 2.445642 7.469720 5.089899 2.818292 8.536875 1.411595 7.946323 6.439708 4.717788 2.438599 9.854228 0.000000 4.635478 9.306192 8.910730 4.791505 4.728512 5.431175 6.183397 3.772909 7.500837 2.442625 5.857709 8.581322 2.817515 7.952275 1.411456 5.601161 6.981722 9.886035 2.439397 9.347838 0.000000 8.554771 6.345900 9.164572 6.142822 5.522473 5.587703 4.266416 6.820979 2.839623 8.202749 6.067424 2.451448 9.125423 2.459532 8.842297 7.457505 5.460704 1.414148 10.485699 1.413323 10.238194 0.000000 5.562916 9.637440 9.147266 5.895968 5.567852 6.375668 6.790175 4.265976 8.183284 2.836461 6.612185 9.124818 2.450193 8.817165 2.458829 6.317819 7.578671 10.490007 1.413963 10.224546 1.413428 10.996141 0.000000 4.616142 1.808779 2.815660 6.677969 4.822821 3.735610 4.588585 4.834979 4.886079 5.834189 2.448419 5.600730 6.410422 5.025885 6.593617 2.811238 1.407603 6.328527 7.578757 5.832814 7.741773 6.441042 8.189093 0.000000 2.776152 4.122421 2.771068 6.605962 5.047372 3.731496 5.624172 4.805584 6.279404 5.284551 2.459478 7.317646 5.907666 6.272693 5.636935 1.406895 2.828153 8.204815 6.753421 7.298007 6.531869 8.205147 7.047582 2.444734 0.000000 4.092202 2.812463 1.806704 7.226912 5.459665 4.232981 5.594667 5.244308 6.076509 5.956628 2.833117 6.905208 6.458153 6.156884 6.563462 2.434502 2.445552 7.692478 7.442887 7.036959 7.545253 7.760500 7.950422 1.411979 1.410509 0.000000 6.141922 5.694168 7.620193 3.831098 2.363690 3.649442 1.025007 2.606219 2.079736 3.896017 4.094549 2.558590 4.520028 3.369897 4.925439 5.276994 3.973906 3.963113 5.887451 4.522341 6.195719 4.770995 6.614357 5.070945 6.154256 6.062382 0.000000 4.555712 5.403424 6.284041 4.171497 2.354758 3.225246 2.569164 1.025285 3.936041 2.087316 3.203727 4.736890 2.583910 4.843618 3.354103 3.838168 3.495805 6.096391 3.977622 6.178466 4.510865 6.721703 4.770439 4.303136 4.597444 4.793700 2.396407 0.000000 8.060851 5.844885 8.539245 5.557456 4.387784 5.271664 2.659573 4.913574 2.186493 6.220475 5.590352 1.097591 6.726372 3.451597 7.247990 6.923822 4.970678 2.176365 8.092569 3.915872 8.522330 3.444155 8.906376 5.890263 7.618070 7.165272 2.332979 4.543750 0.000000 5.795723 7.184074 7.497992 5.646800 4.350940 5.378026 4.715434 2.646885 6.109313 2.185432 5.307272 6.698289 1.097396 7.127284 3.449137 5.497312 5.676634 8.101642 2.177163 8.456914 3.914840 8.896867 3.443452 6.178299 6.026266 6.342255 4.207692 2.379747 6.231299 0.000000 5.344850 5.780515 7.556167 3.399049 2.868310 2.450705 2.750363 4.482953 2.189726 5.696079 3.373582 3.452545 6.912355 1.094031 5.982132 4.648186 3.552716 3.925601 8.142235 2.175072 7.372194 3.446660 8.350750 4.890604 5.738444 5.837787 3.747933 4.751409 4.362550 7.037693 0.000000 3.413754 8.114298 8.131704 2.872423 2.968580 3.520119 4.655739 2.756115 5.803940 2.184876 4.271184 7.040993 3.449247 6.015793 1.093409 4.301135 5.503823 8.232754 3.925138 7.379528 2.176267 8.389946 3.446694 6.505139 5.531249 6.519181 4.965905 3.716958 7.211687 4.357388 5.326719 0.000000 4.970043 2.896485 4.990207 5.182141 3.422395 2.690409 2.757759 4.018371 2.747620 5.337117 2.172486 3.553436 6.151713 2.914734 6.117312 3.431956 1.092771 4.304702 7.482197 3.799288 7.457347 4.418117 8.065391 2.174853 3.920513 3.437115 3.422030 3.641945 4.032235 5.939856 2.993892 5.879494 0.000000 9.675472 6.648295 9.727167 7.092988 6.237780 6.719339 4.610021 7.138773 3.441418 8.505766 7.050185 2.168630 9.144905 3.927169 9.398694 8.448588 6.253621 1.095577 10.521296 3.435290 10.736065 2.181270 11.255952 7.074659 9.077755 8.466012 4.650915 6.832956 2.494521 8.692208 5.021164 9.177248 5.166941 0.000000 6.718543 9.343690 8.990985 7.052021 6.243308 7.178692 6.991958 4.605173 8.415830 3.441228 7.154844 9.094169 2.169633 9.320402 3.927450 6.966226 7.780748 10.502679 1.095613 10.697517 3.436167 11.243422 2.181556 8.185695 7.426970 8.020869 6.550956 4.672173 8.642765 2.496967 9.073093 5.020693 8.206533 11.113691 0.000000 7.568218 6.597069 8.884483 5.558479 5.274241 4.835322 4.653525 6.842308 3.433598 8.122938 5.465856 3.913777 9.274177 2.165600 8.455195 6.716900 5.202251 3.434015 10.551278 1.095519 9.841970 2.178315 10.814428 6.272523 7.576412 7.383290 5.486840 6.965593 5.011353 9.278135 2.487881 7.779464 4.406963 4.345370 11.442627 0.000000 4.852575 10.090260 9.556896 5.087064 5.361398 5.922509 6.937426 4.659340 8.182764 3.430667 6.438734 9.331676 3.912963 8.491177 2.165829 6.093726 7.667168 10.587006 3.434590 9.858022 1.095471 10.833139 2.178527 8.452799 7.063032 8.188015 7.042733 5.469095 9.353619 5.010290 7.815516 2.490862 8.167535 11.477803 4.346003 10.258126 0.000000 9.491452 7.002994 9.894117 7.110187 6.590686 6.570048 5.361043 7.912847 3.934309 9.293482 7.017821 3.443905 10.219409 3.450423 9.909950 8.381249 6.362688 2.182595 11.580341 2.182495 11.306474 1.094687 12.083618 7.251484 9.076194 8.573959 5.846443 7.806118 4.348385 9.979635 4.348322 9.425238 5.332987 2.518490 12.335109 2.515298 11.877616 0.000000 6.356116 10.627912 9.947371 6.844704 6.640132 7.409638 7.879441 5.360763 9.270561 3.931325 7.628162 10.204242 3.442968 9.892109 3.449843 7.234742 8.615780 11.571309 2.182165 11.298177 2.182408 12.079472 1.094867 9.171564 7.897080 8.844251 7.686759 5.845476 9.965866 4.348328 9.403111 4.349009 9.136172 12.328166 2.518430 11.870659 2.515203 13.165586 0.000000 2.907310 4.986708 2.890123 7.336945 5.902201 4.611674 6.622385 5.531391 7.335893 5.775951 3.449640 8.394284 6.301569 7.307733 5.981519 2.174495 3.920922 9.295127 6.954974 8.337384 6.682796 9.278461 7.143014 3.435282 1.092779 2.174410 7.122136 5.376268 8.673003 6.499552 6.712477 5.918990 5.013210 10.169783 7.579407 8.566560 7.126718 10.140499 7.883043 0.000000 0.1420362 0.1245852 0.0804817 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= 305 305 306 306 306 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 20910 NPrTT= 102058 LenC2= 16690 LenP2D= 48528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.11D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 307 307 307 307 307 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2996.40843068340 -2996.51213219600 -0.103701512600 -2996.80795774993 -0.295825553929 -2996.79077728260 0.017180467336 -2996.89881992556 -0.108042642965 -2996.90709992347 -0.008279997913 -2996.90757642884 -0.000476505368 -2996.90772716193 -0.000150733091 -2996.90773581130 -0.000008649364 -2996.90759301420 0.000142797092 -2996.90760733323 -0.000014319027 -2996.90760209524 0.000005237989 -2996.90760869288 -0.000006597640 -2996.90760883541 -0.000000142529 -2996.90760884169 -0.000000006277 -2996.90760884171 -0.000000000018 -2996.90760884179 -0.000000000085 -2996.90760884183 -0.000000000041 -2996.90760884 18 2.988202165909e+03 -1.333316313912e+04 4.220709364219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345318 IEndB= 345318 NGot= 939524096 MDV= 939303331 LenX= 939303331 LenY= 939195306 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. 7.18463745e-02 -9.64015911e-03 1.27285421e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 17 17 16 15 8 7 7 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 0.023388522 -0.021152396 -0.037493845 -0.025934105 0.020206545 0.036830663 0.015926212 0.046250957 0.009276072 -0.002482261 -0.075397589 -0.050773357 0.006402988 0.024978229 0.063067259 -0.008893101 0.015537897 -0.016254286 -0.004558961 -0.004265441 0.007918551 0.003652555 0.000963429 0.007706186 0.008776953 0.004784282 0.012565423 -0.009450783 0.008905700 0.007995627 0.003066947 0.015926753 -0.006925484 0.002859522 0.000164135 0.000097302 -0.001859272 0.000448391 -0.000967213 0.005042528 0.005282121 -0.006543690 -0.004252722 0.001216413 -0.006293060 -0.017313402 0.016521646 0.027058094 -0.003919215 -0.003222512 0.000584165 -0.007556828 -0.005470339 0.006173444 0.007233149 -0.001964817 0.008960902 -0.003302269 0.003497034 -0.008272486 0.003796746 -0.002382309 -0.009082570 -0.010532403 -0.000311870 -0.003484279 0.009227957 -0.004615103 -0.001919775 0.013221888 -0.015283485 -0.019965020 0.003512274 0.002680654 -0.001717129 -0.005319218 -0.027798656 -0.009903976 0.003335235 0.005071898 -0.010796629 -0.004077577 -0.004033681 -0.008247589 0.003451251 -0.003125342 0.005338875 -0.003997099 0.000874349 0.005724522 0.001343744 -0.001015500 0.001225873 -0.002802123 0.001246219 0.001209007 0.002333300 -0.000706550 -0.001588382 -0.002425045 -0.002151111 0.002138414 0.002234130 -0.001039316 0.003297681 -0.000797762 0.001743080 -0.002587386 0.001159155 -0.000098661 -0.003065196 -0.004988368 -0.000166510 -0.001214077 0.004848673 -0.002086478 -0.000604198 -0.000351214 -0.000012062 0.000531568 0.075397589 0.014773803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2996.94859292732 -2996.94860200158 -0.000009074257 -2996.94860082983 0.000001171744 -2996.94860439705 -0.000003567219 -2996.94893503516 -0.000330638103 -2996.94894332302 -0.000008287860 -2996.94894272482 0.000000598192 -2996.94894345268 -0.000000727856 -2996.94894347253 -0.000000019848 -2996.94894347374 -0.000000001209 -2996.94894347410 -0.000000000363 -2996.94894347416 -0.000000000058 -2996.94894347415 0.000000000004 -2996.94894347 13 2.986474375727e+03 -1.318556225844e+04 4.147773074729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345318 IEndB= 345318 NGot= 939524096 MDV= 939303331 LenX= 939303331 LenY= 939195306 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. (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 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-14.054070 -10.003110 -9.998095 -9.997561 -9.992730 -9.970804 -9.968964 -9.952449 -9.947151 -9.920936 -9.919106 -9.919038 -9.917014 -9.916231 -9.913745 -9.913600 -9.911438 -9.911127 -9.910016 -9.204376 -9.203069 -9.200313 -7.671824 -7.030606 -7.029284 -7.026522 -7.016278 -7.015666 -7.015003 -7.014351 -7.012324 -7.011541 -6.487448 -5.698689 -5.684369 -5.683838 -4.704039 -4.703429 -4.703115 -0.978610 -0.895330 -0.863002 -0.853637 -0.814817 -0.795959 -0.783874 -0.773538 -0.765155 -0.717585 -0.700109 -0.688514 -0.686287 -0.678436 -0.672105 -0.667705 -0.601293 -0.590405 -0.572645 -0.569138 -0.562048 -0.554537 -0.535673 -0.507847 -0.499048 -0.491766 -0.482867 -0.478354 -0.460626 -0.449635 -0.443862 -0.432068 -0.414805 -0.412627 -0.409710 -0.402353 -0.399852 -0.396022 -0.386335 -0.385803 -0.383911 -0.379754 -0.371319 -0.366413 -0.352362 -0.349762 -0.332415 -0.329690 -0.327092 -0.316335 -0.314139 -0.313500 -0.299726 -0.296854 -0.294358 -0.285601 -0.281792 -0.278544 -0.274707 -0.248658 -0.238723 -0.236859 -0.233744 -0.224154 -0.221302 -0.206533 -0.203487 -0.093025 -0.075051 -0.063932 -0.060172 -0.052335 -0.049289 -0.046719 -0.036487 -0.028565 -0.023302 -0.004596 0.006174 0.032940 0.033830 0.063578 0.075835 0.090142 0.092677 0.095735 0.098976 0.118856 0.123276 0.126355 0.127780 0.132355 0.132984 0.139514 0.147009 0.149047 0.157655 0.160628 0.172084 0.185341 0.188897 0.195113 0.203131 0.211258 0.215765 0.221349 0.230525 0.238482 0.254699 0.258115 0.265992 0.270010 0.272667 0.277216 0.280235 0.288515 0.296377 0.304622 0.309460 0.314486 0.320521 0.323637 0.328131 0.332738 0.334988 0.336924 0.341772 0.347693 0.353896 0.357388 0.361143 0.362980 0.366353 0.368636 0.370421 0.370944 0.375694 0.378448 0.382907 0.387051 0.389353 0.393076 0.398636 0.400942 0.411659 0.416308 0.421218 0.424760 0.430228 0.432340 0.437404 0.453415 0.458195 0.467768 0.473091 0.484299 0.488821 0.494235 0.500887 0.510025 0.515654 0.522367 0.540876 0.542232 0.561734 0.571918 0.576821 0.581908 0.592085 0.597769 0.606647 0.611537 0.613639 0.621354 0.626056 0.634611 0.641957 0.645565 0.646828 0.657606 0.662846 0.672699 0.676850 0.688512 0.700386 0.702116 0.704784 0.706971 0.734014 0.737092 0.759865 0.776776 0.784865 0.793036 0.824394 0.834916 0.855524 0.866443 0.893827 0.896892 0.899852 0.902567 0.909607 0.914165 0.943626 0.951237 0.956701 0.967253 0.970623 0.985538 0.991622 1.001725 1.017544 1.024810 1.029735 1.050554 1.071865 1.115112 1.121522 1.125633 1.151598 1.164354 1.173871 1.178642 1.203722 1.254142 1.273908 1.301004 1.307620 1.328650 1.384528 1.411390 1.466043 1.494821 1.511261 1.733014 4.631913 4.655284 4.804798 5.124750 5.153157 5.221742 5.838040 5.839828 5.872796 5.876753 5.879465 5.896822 5.902402 5.924907 5.944198 6.317211 7.298878 8.700379 8.846942 8.894588 22.215799 22.265371 22.278319 22.482476 22.528599 22.531965 22.546348 22.547602 22.555588 22.616339 22.622949 22.624451 22.647723 22.665305 22.667888 22.752227 22.761130 22.764006 31.488179 31.505709 41.534744 166.694989 191.487986 217.590596 217.755217 217.809743 137.016867 137.016859 137.016879 121.096209 106.133209 29.116433 22.045872 22.045647 15.956393 15.956147 15.955564 15.955309 15.957480 15.957950 15.954051 15.953301 15.954973 15.955030 15.956184 15.956261 15.955936 15.955978 15.954548 15.954714 15.956173 15.956241 21.398277 21.398290 21.398468 18.392675 20.478645 20.478684 20.478814 20.497901 20.498246 20.497847 20.498253 20.497846 20.498514 15.609894 17.447457 17.469507 17.470105 14.676788 14.672918 14.677369 2.503819 1.932032 1.890536 1.935130 2.478819 2.750029 1.579036 1.576500 2.514050 1.996087 2.070626 1.603034 1.606714 2.053073 1.749242 2.284232 1.832620 1.732715 1.469353 1.465307 1.944678 1.604273 1.827077 1.552258 1.365163 1.550725 1.361442 1.426370 1.915478 1.311969 1.436190 1.475931 1.936571 1.550094 1.451841 1.439868 1.315166 1.339540 1.704485 1.231217 1.284595 1.824065 1.833949 1.520606 1.290872 1.601467 1.709901 1.446972 1.466391 1.408156 1.356531 2.024073 2.078222 1.587134 1.467309 2.199726 2.418634 2.365542 2.378189 1.721498 1.222086 1.342406 1.579654 1.820207 1.754311 1.543297 1.501395 2.524792 1.644784 2.550315 2.196903 1.959842 1.415392 1.394901 1.636925 2.528251 2.416626 2.313584 2.839871 1.926902 2.023092 1.971243 1.420551 1.293002 1.686625 1.377895 1.706264 1.902946 1.282765 1.227470 1.261805 1.201917 1.280908 1.475582 1.469683 1.345475 1.562474 1.395347 1.492136 1.606474 1.787080 1.979934 1.165579 1.066306 1.087738 1.359085 1.278468 1.283319 1.311091 1.557635 1.280899 1.402092 1.495253 1.641835 1.434464 1.623686 1.468910 1.725170 1.453666 1.647996 1.379478 1.583693 1.679793 1.723418 1.939202 1.815894 2.049664 1.790357 2.103815 1.871219 1.801490 1.676791 1.783322 1.669758 1.691161 1.664694 2.090984 1.527238 1.692127 2.049398 2.062578 1.795800 1.788081 1.766601 1.853752 2.020653 2.036720 1.780563 2.395725 2.202632 2.099331 1.884049 2.051850 1.783117 1.953555 2.403000 2.600578 2.451868 2.349351 2.250909 2.291217 2.066064 2.697985 2.405701 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6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97492 1.00975 1.09432 0.92562 1.79415 1.80019 1.79281 0.22789 0.22721 0.22823 0.81519 0.89368 0.79539 0.77888 0.89277 0.77246 0.74384 1.22400 0.97487 1.00985 1.09355 0.92305 1.79376 1.80043 1.79307 0.22803 0.22733 0.22825 0.80907 0.89581 0.79822 0.77947 0.89338 0.78223 0.74384 1.22400 0.97484 1.00993 1.09406 0.92109 1.80230 1.78490 1.80005 0.22725 0.22872 0.22759 0.91903 0.69626 0.88836 0.93094 0.61550 0.90382 0.74115 1.22721 0.97902 1.00861 1.09037 0.90678 1.80524 1.79259 1.79518 0.21043 0.21254 0.21205 0.77649 0.61598 0.64949 0.88473 0.54996 0.65787 0.74228 1.22726 0.95520 1.02557 0.99569 0.52727 1.82789 1.82958 1.83023 0.16664 0.16487 0.16454 0.52756 0.55912 0.57478 0.38655 0.42244 0.31149 1.13246 0.85924 0.94554 0.93919 1.29405 0.95129 1.15186 0.50468 0.23325 0.41495 1.15920 0.83108 0.80173 0.88282 0.95294 1.17657 0.96557 0.26234 0.50854 0.28886 1.15915 0.83117 0.79769 0.87916 0.96214 1.14045 1.00490 0.27574 0.45256 0.34629 1.17442 0.81410 0.76798 0.29507 0.80096 0.81486 0.94390 -0.13304 0.17018 -0.18314 1.17443 0.81415 0.76893 0.28779 0.79122 0.81221 0.95377 -0.09179 0.17158 -0.23006 1.17440 0.81398 0.76789 0.27481 0.89784 0.78863 0.85667 -0.15453 -0.01212 0.06606 1.17434 0.81413 0.74741 0.54500 0.91417 0.80930 0.90429 0.11436 0.25387 0.15297 1.17435 0.81414 0.74894 0.54057 0.91195 0.80729 0.90696 0.13135 0.26027 0.12549 1.17433 0.81411 0.75123 0.52936 0.93312 0.79376 0.90517 0.09192 0.22885 0.12585 1.17435 0.81411 0.75381 0.52555 0.91479 0.79183 0.91938 0.09100 0.22145 0.11939 1.17445 0.81390 0.74174 0.72633 0.83747 0.90260 0.80964 0.07349 0.13300 0.13309 1.17434 0.81400 0.75390 0.51833 0.91086 0.88135 0.83762 0.20187 -0.00615 0.13578 1.17443 0.81415 0.75778 0.51758 0.91639 0.76393 0.92044 0.03035 0.22158 0.07534 1.17443 0.81417 0.75754 0.51455 0.90351 0.76656 0.93178 0.03375 0.21422 0.08637 1.17443 0.81412 0.75704 0.53200 0.91235 0.76008 0.92719 -0.01401 0.23568 0.12045 1.17443 0.81413 0.75757 0.52707 0.90194 0.76374 0.93517 0.01653 0.22699 0.09758 1.17440 0.81420 0.75324 0.53120 0.93686 0.77899 0.89411 0.14347 0.22933 -0.00007 1.17440 0.81420 0.75402 0.52756 0.92551 0.78093 0.90219 0.15597 0.23678 -0.01784 1.17444 0.81393 0.73938 0.68551 0.83739 0.89900 0.81493 -0.02255 0.03359 0.12342 1.17435 0.81406 0.75280 0.50999 0.90588 0.88523 0.83391 0.15792 0.05632 0.10324 1.17443 0.81397 0.74059 0.68117 0.90229 0.78393 0.86602 0.00196 0.00723 0.13522 0.48765 0.17691 0.48643 0.16383 0.51494 0.26486 0.51510 0.26207 0.51069 0.19580 0.51021 0.22066 0.50389 0.19874 0.51556 0.25554 0.51570 0.25607 0.51522 0.25333 0.51540 0.25405 0.51519 0.25206 0.51536 0.25294 0.50548 0.20867 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 Cl Cl Cl S P O N N 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 0.008699 0.001791 0.007526 -0.115697 0.761063 -0.426505 -0.829637 -0.849255 0.534700 0.547784 0.526381 -0.429839 -0.421321 -0.347709 -0.325658 -0.345707 -0.221912 -0.191971 -0.196888 -0.219331 -0.215159 -0.255741 -0.253730 -0.099044 -0.193701 -0.106802 0.335440 0.349749 0.220195 0.222831 0.293511 0.269132 0.297373 0.228903 0.228228 0.231455 0.230551 0.232750 0.231695 0.285853 0.00000 1.32309494e-01 -1.66714277e-01 1.47660066e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3363 -0.4237 3.7531 3.7919 -167.5181 -203.4580 -181.0413 -0.1067 -1.1401 -11.8788 16.4877 -19.4522 2.9646 -0.1067 -1.1401 -11.8788 -23.1302 -114.3228 72.7792 31.1183 -74.6193 19.3416 -1.5226 -64.0758 7.2314 16.4193 -7579.9342 -7883.9760 -1975.4324 81.5174 269.3605 360.4329 -479.4072 277.8558 -442.2119 -2695.3200 -1586.2559 -1591.3139 -190.5718 27.8629 72.4707 0 -2996.9489435 4.719E-9 3.814E-5 12.2581726,-14.4622437,2.204071,-0.0793632,-0.8476478,-8.8315913 C01 [X(C18H14Cl3N2O1P1S1)] 0.1323095 -0.1667143 1.4766007 @ 0.000015378 -0.000003379 -0.000007388 -0.000035952 0.000018842 0.000059835 0.000025297 0.000069524 0.000041580 -0.000001788 0.000122196 0.000103932 -0.000051309 -0.000222597 -0.000068297 0.000032742 0.000129603 -0.000071868 -0.000074484 -0.000032944 -0.000028727 0.000083784 -0.000018212 0.000004612 0.000071585 -0.000021634 0.000053743 -0.000063487 0.000023320 0.000003671 -0.000007859 -0.000015375 -0.000005389 -0.000015413 -0.000002183 0.000001148 0.000020512 -0.000011341 -0.000002002 -0.000027205 0.000015292 -0.000024215 0.000015632 0.000001003 -0.000008040 -0.000029616 0.000005859 0.000032977 -0.000011454 -0.000001975 0.000027161 0.000004631 0.000001826 -0.000003844 -0.000011794 -0.000001689 -0.000008937 0.000007281 0.000004129 -0.000000304 0.000000416 0.000000071 -0.000010940 0.000002525 0.000000488 0.000003556 -0.000001628 -0.000006909 -0.000017591 0.000063236 -0.000022771 -0.000051337 0.000018004 0.000021723 0.000008790 -0.000040205 -0.000093689 -0.000016821 0.000017133 0.000033877 0.000001390 -0.000010290 -0.000005527 -0.000002418 0.000003775 -0.000007489 -0.000005669 -0.000001782 -0.000009865 -0.000006670 0.000003405 0.000009905 0.000004355 0.000006079 0.000003249 -0.000008333 -0.000001264 0.000012542 0.000007533 -0.000000858 -0.000000579 -0.000001416 0.000001673 -0.000008442 -0.000009556 -0.000001711 0.000007036 0.000004514 -0.000004683 0.000002078 -0.000008658 -0.000000359 0.000003877 0.000005691 -0.000001292 -0.000001534 -0.000007407 0.000001342 0.000001691 0.000011339 429.6031609999998 AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,25,17,9,10,26,24,16,11,3,2,1,7,8,6,5,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.4,26.1/rA:40ClClClS1P4ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s7;s8;s6;s9;s10;s9;s10;s1s11;s11;s12;s13;s14;s15;s18s20;s19s21;s2s17;s16;s3s24s25;s7;s8;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000242986 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H14Cl3N2OPS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 429.6031609999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,25,17,9,10,26,24,16,11,3,2,1,7,8,6,5,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.4,26.1/rA:40ClClClS1P4ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s7;s8;s6;s9;s10;s9;s10;s1s11;s11;s12;s13;s14;s15;s18s20;s19s21;s2s17;s16;s3s24s25;s7;s8;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8169.inp" -scrdir="/scratch/" chk=000242986-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242986 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 35 35 35 32 31 16 14 14 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 34.9688527 34.9688527 34.9688527 31.9720718 30.9737634 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 1 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000065 0.101232 0.026768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.424777e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3054.3658624141 328 740 328 113 113 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 40 40 40 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 0 429.6031609999998 AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,25,17,9,10,26,24,16,11,3,2,1,7,8,6,5,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.4,26.1/rA:40ClClClS1P4ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s7;s8;s6;s9;s10;s9;s10;s1s11;s11;s12;s13;s14;s15;s18s20;s19s21;s2s17;s16;s3s24s25;s7;s8;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.424699 0.000000 5.529465 3.294003 0.000000 4.986789 7.978804 9.019438 0.000000 4.174040 6.080818 7.221856 2.045390 0.000000 3.036921 5.222478 6.038990 3.102525 1.816179 0.000000 5.521727 5.362752 7.250909 3.306741 1.753574 2.783447 0.000000 4.151207 6.108184 6.841621 3.297582 1.734993 2.862104 2.596042 0.000000 6.361422 5.357762 7.687380 3.951923 2.844163 3.374713 1.427609 3.995291 0.000000 4.191696 7.215374 7.434458 3.814966 2.867112 3.853061 3.982260 1.430650 5.380083 0.000000 2.798052 4.101056 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2.815659 6.677970 4.822821 3.735610 4.588585 4.834980 4.886080 5.834190 2.448420 5.600730 6.410421 5.025885 6.593617 2.811238 1.407603 6.328528 7.578757 5.832814 7.741773 6.441042 8.189093 0.000000 2.776151 4.122422 2.771068 6.605961 5.047372 3.731495 5.624171 4.805584 6.279405 5.284551 2.459478 7.317645 5.907665 6.272693 5.636935 1.406894 2.828154 8.204815 6.753420 7.298007 6.531869 8.205146 7.047582 2.444734 0.000000 4.092202 2.812463 1.806704 7.226912 5.459665 4.232981 5.594666 5.244307 6.076509 5.956628 2.833118 6.905207 6.458152 6.156884 6.563462 2.434502 2.445552 7.692477 7.442887 7.036959 7.545253 7.760499 7.950422 1.411978 1.410510 0.000000 6.141923 5.694168 7.620193 3.831098 2.363690 3.649442 1.025007 2.606219 2.079736 3.896018 4.094550 2.558589 4.520028 3.369897 4.925439 5.276995 3.973906 3.963112 5.887452 4.522341 6.195720 4.770994 6.614357 5.070946 6.154256 6.062382 0.000000 4.555712 5.403424 6.284041 4.171497 2.354758 3.225246 2.569164 1.025285 3.936042 2.087317 3.203727 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2.968579 3.520118 4.655739 2.756115 5.803940 2.184875 4.271184 7.040993 3.449247 6.015793 1.093408 4.301135 5.503824 8.232754 3.925138 7.379528 2.176267 8.389946 3.446694 6.505139 5.531248 6.519180 4.965905 3.716958 7.211687 4.357388 5.326719 0.000000 4.970043 2.896485 4.990206 5.182141 3.422394 2.690409 2.757759 4.018370 2.747621 5.337117 2.172486 3.553437 6.151713 2.914734 6.117312 3.431956 1.092770 4.304702 7.482197 3.799288 7.457346 4.418117 8.065391 2.174853 3.920512 3.437115 3.422030 3.641945 4.032235 5.939856 2.993893 5.879494 0.000000 9.675472 6.648294 9.727167 7.092988 6.237780 6.719339 4.610021 7.138773 3.441417 8.505766 7.050184 2.168630 9.144904 3.927169 9.398694 8.448588 6.253620 1.095578 10.521296 3.435290 10.736064 2.181270 11.255952 7.074659 9.077754 8.466011 4.650915 6.832956 2.494521 8.692207 5.021164 9.177247 5.166941 0.000000 6.718543 9.343690 8.990985 7.052022 6.243308 7.178692 6.991958 4.605173 8.415830 3.441228 7.154844 9.094169 2.169633 9.320402 3.927451 6.966226 7.780748 10.502679 1.095613 10.697517 3.436167 11.243421 2.181556 8.185696 7.426970 8.020869 6.550956 4.672173 8.642765 2.496967 9.073094 5.020693 8.206532 11.113691 0.000000 7.568218 6.597068 8.884482 5.558479 5.274241 4.835322 4.653525 6.842308 3.433598 8.122938 5.465856 3.913777 9.274177 2.165600 8.455194 6.716900 5.202251 3.434014 10.551278 1.095519 9.841970 2.178315 10.814427 6.272523 7.576412 7.383290 5.486840 6.965593 5.011352 9.278134 2.487880 7.779464 4.406963 4.345370 11.442627 0.000000 4.852575 10.090260 9.556896 5.087064 5.361398 5.922509 6.937426 4.659340 8.182764 3.430667 6.438734 9.331676 3.912963 8.491177 2.165829 6.093726 7.667169 10.587006 3.434589 9.858022 1.095471 10.833138 2.178527 8.452799 7.063032 8.188015 7.042733 5.469094 9.353618 5.010290 7.815516 2.490862 8.167534 11.477802 4.346003 10.258125 0.000000 9.491452 7.002993 9.894116 7.110187 6.590686 6.570048 5.361042 7.912846 3.934308 9.293482 7.017821 3.443905 10.219408 3.450423 9.909949 8.381249 6.362688 2.182595 11.580341 2.182495 11.306473 1.094687 12.083617 7.251485 9.076194 8.573959 5.846443 7.806118 4.348384 9.979634 4.348322 9.425238 5.332987 2.518490 12.335109 2.515298 11.877615 0.000000 6.356116 10.627913 9.947371 6.844704 6.640133 7.409638 7.879441 5.360763 9.270562 3.931325 7.628163 10.204242 3.442969 9.892110 3.449844 7.234742 8.615780 11.571309 2.182165 11.298177 2.182409 12.079472 1.094868 9.171565 7.897080 8.844251 7.686760 5.845476 9.965866 4.348329 9.403111 4.349009 9.136172 12.328167 2.518431 11.870659 2.515204 13.165586 0.000000 2.907309 4.986708 2.890123 7.336944 5.902200 4.611673 6.622384 5.531390 7.335893 5.775951 3.449639 8.394284 6.301569 7.307733 5.981518 2.174495 3.920922 9.295126 6.954974 8.337384 6.682796 9.278460 7.143014 3.435282 1.092779 2.174410 7.122136 5.376268 8.673002 6.499551 6.712477 5.918989 5.013209 10.169782 7.579407 8.566559 7.126718 10.140498 7.883043 0.000000 C18H14Cl3N2OPS 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 0 429.6031609999998 AuxInfo=1/0/N:22,23,18,20,19,21,12,14,13,15,25,17,9,10,26,24,16,11,3,2,1,7,8,6,5,4/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.4,26.1/rA:40ClClClS1P4ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s7;s8;s6;s9;s10;s9;s10;s1s11;s11;s12;s13;s14;s15;s18s20;s19s21;s2s17;s16;s3s24s25;s7;s8;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1420362 0.1245852 0.0804817 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= 20910 NPrTT= 102058 LenC2= 16690 LenP2D= 48528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.11D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 306 307 307 307 307 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -2996.45391140882 -2996.48899265779 -0.035081248977 -2996.78501164761 -0.296018989813 -2995.36411156024 1.420900087365 -2996.78758558963 -1.423474029385 -2996.93230074996 -0.144715160330 -2996.94696078762 -0.014660037668 -2996.94847164088 -0.001510853255 -2996.94870580325 -0.000234162369 -2996.94873111852 -0.000025315276 -2996.94883150620 -0.000100387676 -2996.94883903396 -0.000007527759 -2996.94883517082 0.000003863137 -2996.94884017212 -0.000005001302 -2996.94884029526 -0.000000123135 -2996.94884029880 -0.000000003537 -2996.94884029909 -0.000000000296 -2996.94884029918 -0.000000000089 -2996.94884029915 0.000000000025 -2996.94884030 19 2.986474541688e+03 -1.318556237601e+04 4.147773131608e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345850 IEndB= 345850 NGot= 939524096 MDV= 939302799 LenX= 939302799 LenY= 939194774 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523364 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= 690000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 7.29D+02 1.16D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.35D+02 1.56D+00. 120 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 9.45D-01 1.25D-01. 120 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 1.77D-03 4.07D-03. 104 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 7.92D-07 6.60D-05. 25 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 7.77D-11 7.40D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 1.92D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 612 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.566 20.360 278.565 -28.669 26.662 227.306 647.423 19.302 485.414 -105.805 88.717 504.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6839.800S 2018-01-21T14:13:00.000+01:00 -100.72548 -100.72419 -100.72154 -88.07105 -76.51837 -18.81228 -14.05652 -14.05407 -10.00311 -9.99809 -9.99756 -9.99273 -9.97080 -9.96897 -9.95245 -9.94715 -9.92093 -9.91911 -9.91904 -9.91702 -9.91623 -9.91375 -9.91360 -9.91143 -9.91113 -9.91001 -9.20437 -9.20308 -9.20031 -7.67183 -7.03060 -7.02929 -7.02652 -7.01627 -7.01566 -7.01502 -7.01437 -7.01233 -7.01154 -6.48745 -5.69869 -5.68437 -5.68384 -4.70404 -4.70343 -4.70312 -0.97860 -0.89533 -0.86300 -0.85364 -0.81482 -0.79596 -0.78387 -0.77354 -0.76515 -0.71758 -0.70011 -0.68852 -0.68628 -0.67844 -0.67210 -0.66771 -0.60129 -0.59040 -0.57265 -0.56913 -0.56205 -0.55454 -0.53567 -0.50785 -0.49905 -0.49177 -0.48286 -0.47835 -0.46062 -0.44964 -0.44386 -0.43207 -0.41481 -0.41263 -0.40971 -0.40235 -0.39985 -0.39602 -0.38633 -0.38581 -0.38391 -0.37975 -0.37132 -0.36641 -0.35236 -0.34976 -0.33242 -0.32969 -0.32709 -0.31634 -0.31414 -0.31350 -0.29972 -0.29686 -0.29436 -0.28559 -0.28179 -0.27854 -0.27470 -0.24866 -0.23872 -0.23686 -0.23374 -0.22415 -0.22129 -0.20653 -0.20349 -0.09302 -0.07505 -0.06393 -0.06017 -0.05233 -0.04929 -0.04672 -0.03648 -0.02856 -0.02330 -0.00459 0.00617 0.03294 0.03383 0.06358 0.07583 0.09015 0.09268 0.09572 0.09898 0.11887 0.12329 0.12636 0.12779 0.13235 0.13298 0.13952 0.14703 0.14906 0.15766 0.16063 0.17210 0.18535 0.18888 0.19511 0.20314 0.21126 0.21581 0.22137 0.23055 0.23843 0.25470 0.25807 0.26599 0.26998 0.27269 0.27720 0.28030 0.28850 0.29636 0.30462 0.30948 0.31449 0.32051 0.32360 0.32812 0.33273 0.33500 0.33695 0.34176 0.34768 0.35391 0.35739 0.36112 0.36298 0.36635 0.36863 0.37041 0.37094 0.37573 0.37840 0.38291 0.38706 0.38934 0.39307 0.39860 0.40097 0.41167 0.41630 0.42119 0.42475 0.43022 0.43235 0.43741 0.45339 0.45816 0.46776 0.47309 0.48430 0.48882 0.49423 0.50089 0.51001 0.51566 0.52239 0.54088 0.54221 0.56174 0.57192 0.57682 0.58188 0.59209 0.59776 0.60665 0.61155 0.61363 0.62136 0.62606 0.63459 0.64195 0.64560 0.64683 0.65759 0.66286 0.67269 0.67684 0.68850 0.70038 0.70210 0.70477 0.70699 0.73403 0.73709 0.75986 0.77676 0.78491 0.79307 0.82437 0.83489 0.85551 0.86642 0.89383 0.89689 0.89985 0.90257 0.90960 0.91416 0.94361 0.95124 0.95671 0.96726 0.97062 0.98555 0.99164 1.00170 1.01752 1.02478 1.02976 1.05057 1.07190 1.11515 1.12152 1.12565 1.15162 1.16435 1.17389 1.17867 1.20381 1.25412 1.27393 1.30097 1.30763 1.32866 1.38447 1.41139 1.46606 1.49478 1.51120 1.73302 4.63191 4.65529 4.80480 5.12478 5.15312 5.22175 5.83803 5.83983 5.87281 5.87676 5.87948 5.89685 5.90241 5.92496 5.94420 6.31722 7.29887 8.70038 8.84696 8.89459 22.21580 22.26537 22.27832 22.48248 22.52860 22.53196 22.54635 22.54760 22.55559 22.61634 22.62295 22.62445 22.64772 22.66531 22.66789 22.75223 22.76113 22.76401 31.48817 31.50571 41.53477 166.69499 191.48798 217.59060 217.75522 217.80974 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 Cl Cl Cl S P O N N 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 0.008847 0.001772 0.007466 -0.115630 0.761353 -0.426609 -0.829855 -0.849259 0.534924 0.547522 0.526460 -0.429749 -0.421426 -0.347854 -0.325535 -0.346301 -0.221691 -0.192055 -0.196904 -0.219390 -0.215156 -0.255675 -0.253689 -0.099030 -0.193740 -0.106563 0.335451 0.349761 0.220200 0.222853 0.293534 0.269110 0.297387 0.228947 0.228232 0.231476 0.230550 0.232725 0.231660 0.285881 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 25 26 Cl Cl Cl S P O N N C C C C C C C C C C C C C C C C C C 0.008847 0.001772 0.007466 -0.115630 0.761353 -0.426609 -0.494404 -0.499498 0.534924 0.547522 0.526460 -0.209549 -0.198572 -0.054319 -0.056426 -0.346301 0.075696 0.036893 0.031328 0.012085 0.015394 -0.022950 -0.022030 -0.099030 0.092141 -0.106563 0.00000 -1.71392312e-02 5.64108970e-02 1.49028052e+00 3.70566443e+02 2.03595222e+01 2.78564658e+02 -2.86692218e+01 2.66619656e+01 2.27305775e+02 -8.1578 -6.9205 -4.8556 -0.0028 -0.0028 -0.0018 5.1714 14.7573 21.7293 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.9396 14.4489 21.6471 30.8737 31.7154 40.5451 45.2498 65.6233 77.7982 107.8314 131.6967 137.5843 143.9515 178.3427 182.0389 189.4881 197.4166 200.6202 228.3040 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